Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10760. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5016 0.20767 0. C -2.50135 1.10819 0.3372 C -3.76949 0.65996 0.76536 C -4.03656 -0.73053 0.84453 C -3.00769 -1.63178 0.4538 C -1.76423 -1.17404 0.05123 H -4.71562 2.64256 0.52663 H -0.52104 0.56134 -0.3102 H -2.30757 2.17901 0.27441 C -4.82836 1.6654 1.00376 C -5.29797 -1.27935 1.28079 H -3.20482 -2.70212 0.49258 H -0.98291 -1.87996 -0.22796 H -5.7752 -0.84344 2.14768 S -6.92311 -0.35289 -0.22273 O -8.14639 -0.57619 0.50103 O -6.05184 1.12632 0.08391 H -5.46347 -2.34059 1.20144 H -5.26407 1.69857 2.00447 Add virtual bond connecting atoms O17 and C10 Dist= 3.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3871 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4074 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4115 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4181 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4795 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4225 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4431 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3848 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.089 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.6229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.092 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.077 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4388 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.7439 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6042 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5332 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.861 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0043 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7112 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.2843 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.8341 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.4286 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5044 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0137 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.6669 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.3135 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.3236 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.8157 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8512 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1757 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.5387 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.2856 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 117.5994 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 102.855 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 116.9932 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 97.3121 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 114.4541 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 103.2214 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 118.3467 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 119.1285 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 112.8599 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 117.9025 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 139.2959 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.6768 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.4896 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.7907 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.0429 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.8935 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.1003 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.5708 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.4354 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5011 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -175.0402 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6645 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.1254 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.4084 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.4918 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.9584 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -6.1414 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 20.6211 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 126.0836 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -121.6126 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -153.8224 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -48.3599 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 63.9439 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 2.2027 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.9262 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6484 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.2227 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -43.5793 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 172.7188 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 137.3234 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.3784 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.0715 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9347 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9311 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0752 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 49.1506 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 169.7063 calculate D2E/DX2 analytically ! ! D37 D(19,10,17,15) -72.9795 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 95.2416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501597 0.207668 0.000000 2 6 0 -2.501348 1.108189 0.337201 3 6 0 -3.769493 0.659958 0.765360 4 6 0 -4.036559 -0.730534 0.844525 5 6 0 -3.007691 -1.631782 0.453804 6 6 0 -1.764231 -1.174036 0.051233 7 1 0 -4.715624 2.642558 0.526632 8 1 0 -0.521035 0.561340 -0.310200 9 1 0 -2.307572 2.179012 0.274405 10 6 0 -4.828359 1.665402 1.003762 11 6 0 -5.297968 -1.279346 1.280790 12 1 0 -3.204817 -2.702121 0.492581 13 1 0 -0.982906 -1.879956 -0.227959 14 1 0 -5.775196 -0.843435 2.147678 15 16 0 -6.923110 -0.352885 -0.222733 16 8 0 -8.146388 -0.576188 0.501029 17 8 0 -6.051844 1.126319 0.083907 18 1 0 -5.463471 -2.340585 1.201435 19 1 0 -5.264069 1.698567 2.004469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387135 0.000000 3 C 2.435918 1.411532 0.000000 4 C 2.831868 2.448500 1.418118 0.000000 5 C 2.420296 2.788803 2.435053 1.422491 0.000000 6 C 1.407376 2.415299 2.809731 2.447342 1.384842 7 H 4.066448 2.700591 2.209719 3.455421 4.603512 8 H 1.087571 2.154022 3.423307 3.919341 3.402491 9 H 2.147345 1.090025 2.164665 3.432185 3.878724 10 C 3.768272 2.483902 1.479510 2.528401 3.806404 11 C 4.273648 3.796283 2.522460 1.443147 2.460383 12 H 3.407413 3.877818 3.420065 2.168597 1.089031 13 H 2.163141 3.399130 3.899091 3.434558 2.150848 14 H 4.897039 4.219567 2.862488 2.175733 3.339129 15 S 5.454964 4.690442 3.456513 3.100618 4.174181 16 O 6.709598 5.893254 4.555781 4.127046 5.246210 17 O 4.642812 3.559566 2.427138 2.843909 4.124417 18 H 4.861428 4.627647 3.473180 2.180763 2.663120 19 H 4.516290 3.280390 2.201785 2.958510 4.311268 6 7 8 9 10 6 C 0.000000 7 H 4.848001 0.000000 8 H 2.165110 4.756715 0.000000 9 H 3.404109 2.465199 2.479988 0.000000 10 C 4.284694 1.093250 4.636646 2.673972 0.000000 11 C 3.743020 4.035989 5.360827 4.681401 2.994798 12 H 2.145954 5.554214 4.300851 4.967707 4.687478 13 H 1.089376 5.912337 2.485964 4.299108 5.373473 14 H 4.537865 3.987810 5.968313 4.966765 2.915357 15 S 5.231002 3.795685 6.467613 5.287801 3.156858 16 O 6.425859 4.704373 7.752295 6.460206 4.035689 17 O 4.865833 2.068930 5.573542 3.894101 1.622855 18 H 4.045760 5.083930 5.927384 5.589798 4.060834 19 H 4.931110 1.837366 5.398829 3.459021 1.091951 11 12 13 14 15 11 C 0.000000 12 H 2.650819 0.000000 13 H 4.610511 2.476292 0.000000 14 H 1.081323 3.577836 5.448309 0.000000 15 S 2.400000 4.456039 6.133351 2.679029 0.000000 16 O 3.035779 5.379478 7.317562 2.899211 1.438786 17 O 2.790714 4.788479 5.901617 2.866290 1.743897 18 H 1.076994 2.394723 4.725549 1.798334 2.847763 19 H 3.064772 5.088455 6.009818 2.596831 3.452724 16 17 18 19 16 O 0.000000 17 O 2.731233 0.000000 18 H 3.286595 3.689780 0.000000 19 H 3.967695 2.153280 4.123030 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.189696 0.309675 -0.405055 2 6 0 2.189945 1.210196 -0.067854 3 6 0 0.921800 0.761965 0.360305 4 6 0 0.654734 -0.628527 0.439470 5 6 0 1.683602 -1.529775 0.048749 6 6 0 2.927062 -1.072029 -0.353822 7 1 0 -0.024331 2.744565 0.121577 8 1 0 4.170258 0.663347 -0.715255 9 1 0 2.383721 2.281019 -0.130650 10 6 0 -0.137066 1.767409 0.598707 11 6 0 -0.606675 -1.177339 0.875735 12 1 0 1.486476 -2.600114 0.087526 13 1 0 3.708387 -1.777949 -0.633014 14 1 0 -1.083903 -0.741428 1.742623 15 16 0 -2.231817 -0.250878 -0.627788 16 8 0 -3.455095 -0.474181 0.095974 17 8 0 -1.360551 1.228326 -0.321148 18 1 0 -0.772178 -2.238578 0.796380 19 1 0 -0.572776 1.800574 1.599414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1903258 0.6319328 0.5344333 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 6.027651889707 0.585200514553 -0.765443254972 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 4.138396430923 2.286938728338 -0.128225713237 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 1.741949618286 1.439905080371 0.680877538094 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 1.237267814604 -1.187743950363 0.830477707403 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 3.181546429091 -2.890855999324 0.092122023036 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 5.531345353537 -2.025841603577 -0.668626916006 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 H7 Shell 7 S 6 bf 25 - 25 -0.045978566284 5.186476250426 0.229746997842 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 H8 Shell 8 S 6 bf 26 - 26 7.880645577979 1.253543591368 -1.351636301393 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 H9 Shell 9 S 6 bf 27 - 27 4.504580159364 4.310500906665 -0.246892955477 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 C10 Shell 10 SP 6 bf 28 - 31 -0.259016985429 3.339919037882 1.131392027626 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 C11 Shell 11 SP 6 bf 32 - 35 -1.146449817579 -2.224848143491 1.654899078767 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 H12 Shell 12 S 6 bf 36 - 36 2.809032118177 -4.913503549711 0.165399933291 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 7.007835520607 -3.359837190087 -1.196223334498 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 -2.048279976484 -1.401095665069 3.293079986652 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 -4.217522988523 -0.474090341942 -1.186347625728 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 -6.529183425713 -0.896071676883 0.181364339662 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 -2.571068642319 2.321199984729 -0.606882004340 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 -1.459205317656 -4.230299190714 1.504939861492 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 -1.082389553916 3.402591869089 3.022454196887 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 334.5910782982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.367617951912E-02 A.U. after 23 cycles NFock= 22 Conv=0.66D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.23D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=4.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.34D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=2.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.61D-07 Max=3.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.65D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=4.90D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.12D-08 Max=8.71D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.09D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15743 -1.10112 -1.01796 -0.98635 -0.95567 Alpha occ. eigenvalues -- -0.90131 -0.84836 -0.78668 -0.77682 -0.71937 Alpha occ. eigenvalues -- -0.63299 -0.60363 -0.59546 -0.58154 -0.54413 Alpha occ. eigenvalues -- -0.53107 -0.52394 -0.51948 -0.50824 -0.49831 Alpha occ. eigenvalues -- -0.47850 -0.46126 -0.44758 -0.44367 -0.40165 Alpha occ. eigenvalues -- -0.38495 -0.37233 -0.35635 -0.30199 Alpha virt. eigenvalues -- -0.04384 -0.02638 0.00628 0.02176 0.02697 Alpha virt. eigenvalues -- 0.08441 0.09880 0.13425 0.15063 0.16703 Alpha virt. eigenvalues -- 0.17308 0.17693 0.18059 0.18537 0.18646 Alpha virt. eigenvalues -- 0.19247 0.19753 0.19946 0.20360 0.20484 Alpha virt. eigenvalues -- 0.20709 0.21045 0.21779 0.22272 0.22537 Alpha virt. eigenvalues -- 0.22653 0.23839 0.24594 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15743 -1.10112 -1.01796 -0.98635 -0.95567 1 1 C 1S -0.00092 0.33530 -0.28866 0.25571 0.17189 2 1PX 0.00006 -0.12149 0.02447 -0.05380 0.02387 3 1PY -0.00042 -0.03710 0.07649 0.10165 -0.08399 4 1PZ -0.00010 0.03829 -0.00651 0.01854 -0.01115 5 2 C 1S -0.00238 0.36092 -0.04435 0.38957 -0.07330 6 1PX 0.00029 -0.03771 -0.14243 0.00484 0.10680 7 1PY -0.00090 -0.12351 0.07485 -0.00389 -0.02785 8 1PZ -0.00003 0.01106 0.04423 -0.00237 -0.04063 9 3 C 1S 0.00346 0.40155 0.29549 0.16819 -0.22479 10 1PX -0.00418 0.06450 -0.16388 0.09620 -0.00849 11 1PY -0.00743 -0.07170 0.06322 0.21158 0.01037 12 1PZ 0.00172 -0.02823 0.03513 -0.03735 -0.01724 13 4 C 1S 0.01992 0.38771 0.15811 -0.38805 -0.18113 14 1PX -0.01399 0.09043 -0.12059 0.04253 0.02211 15 1PY -0.00183 0.04995 0.09751 0.17052 -0.04781 16 1PZ 0.00132 -0.03355 0.03680 -0.01240 -0.02166 17 5 C 1S 0.00474 0.34671 -0.17123 -0.35062 0.05363 18 1PX -0.00445 0.01339 -0.12387 0.10062 0.11850 19 1PY 0.00111 0.12975 -0.02006 -0.01535 -0.01563 20 1PZ 0.00142 -0.00001 0.03990 -0.03693 -0.04335 21 6 C 1S -0.00013 0.33478 -0.33294 -0.05027 0.24313 22 1PX -0.00081 -0.09534 0.02250 0.09783 0.01795 23 1PY -0.00018 0.08191 -0.05306 0.11524 0.02439 24 1PZ 0.00026 0.03388 -0.00897 -0.03048 -0.00626 25 7 H 1S -0.00541 0.06287 0.17394 0.11684 -0.01781 26 8 H 1S -0.00041 0.09565 -0.10809 0.10706 0.07721 27 9 H 1S -0.00141 0.10965 0.00542 0.17816 -0.03663 28 10 C 1S -0.00536 0.16990 0.44010 0.21889 -0.05090 29 1PX -0.00242 0.05598 0.00240 0.06007 -0.14612 30 1PY -0.00760 -0.06032 -0.08130 0.01739 -0.00226 31 1PZ 0.00417 -0.01787 -0.03604 -0.02064 -0.05582 32 11 C 1S 0.05568 0.13613 0.17761 -0.35340 -0.09879 33 1PX -0.02646 0.07754 0.03092 -0.11316 -0.06221 34 1PY 0.01390 0.03505 0.05821 -0.00661 -0.00802 35 1PZ -0.01474 -0.02406 -0.00912 0.03186 -0.00570 36 12 H 1S 0.00265 0.10255 -0.05565 -0.16509 0.02006 37 13 H 1S -0.00017 0.09597 -0.12645 -0.02194 0.11009 38 14 H 1S 0.03332 0.04994 0.08981 -0.12882 -0.03480 39 15 S 1S 0.53603 0.01027 0.07506 -0.04767 0.20031 40 1PX -0.26213 0.03124 0.09839 -0.06726 0.14748 41 1PY -0.02043 0.00412 0.06151 -0.00513 0.19339 42 1PZ 0.20511 0.00830 0.02956 -0.01311 0.01558 43 1D 0 -0.01842 0.00019 -0.00188 0.00169 -0.01290 44 1D+1 -0.06749 0.00348 0.01099 -0.00984 0.01551 45 1D-1 -0.01260 0.00044 0.00410 -0.00063 0.01158 46 1D+2 0.05613 -0.00020 -0.00462 0.00685 -0.02222 47 1D-2 0.03134 -0.00066 0.00384 0.00051 0.02141 48 16 O 1S 0.68251 -0.02370 -0.08474 0.08051 -0.17811 49 1PX 0.28304 -0.00310 -0.00016 0.00134 0.01079 50 1PY 0.05751 -0.00088 0.00777 0.00246 0.03508 51 1PZ -0.15502 0.00655 0.01763 -0.01269 0.01395 52 17 O 1S 0.06867 0.05935 0.39914 -0.00439 0.74909 53 1PX -0.05399 0.03871 0.10191 0.04956 -0.05105 54 1PY -0.06774 -0.00527 -0.02313 0.05239 -0.12393 55 1PZ 0.00614 0.02305 0.08685 0.02578 0.00843 56 18 H 1S 0.02349 0.04805 0.05423 -0.15924 -0.03847 57 19 H 1S 0.00224 0.06211 0.18588 0.07560 -0.01593 6 7 8 9 10 O O O O O Eigenvalues -- -0.90131 -0.84836 -0.78668 -0.77682 -0.71937 1 1 C 1S -0.17038 0.33562 -0.04876 -0.15845 0.21614 2 1PX 0.05326 0.12170 0.04689 -0.07535 0.08043 3 1PY -0.20575 -0.06842 -0.22257 0.12981 0.12949 4 1PZ -0.02205 -0.04201 -0.01823 0.02666 -0.02310 5 2 C 1S -0.30735 -0.10313 -0.18489 0.25364 -0.11613 6 1PX -0.08955 0.19184 -0.15762 -0.02932 0.23702 7 1PY 0.03277 -0.00481 -0.06086 0.18290 -0.06056 8 1PZ 0.02634 -0.06396 0.05763 0.01242 -0.07693 9 3 C 1S -0.00997 -0.20869 0.24396 -0.11374 -0.17473 10 1PX -0.15876 -0.15772 -0.08651 0.12079 -0.12828 11 1PY 0.10830 0.07789 -0.03756 0.30294 -0.09751 12 1PZ 0.04366 0.05681 0.04826 -0.03262 0.05130 13 4 C 1S -0.12489 -0.07515 -0.03118 -0.24808 0.16855 14 1PX 0.11258 -0.26007 -0.04755 -0.00973 0.12137 15 1PY -0.00939 -0.08630 0.25398 -0.22778 -0.11564 16 1PZ -0.03926 0.10181 0.01324 -0.00670 -0.06644 17 5 C 1S 0.26168 -0.21147 -0.19422 0.24887 0.12143 18 1PX 0.16734 0.03832 0.15961 0.07147 -0.23514 19 1PY -0.03330 -0.04595 0.06205 -0.18792 0.05668 20 1PZ -0.05760 -0.01152 -0.05477 -0.03098 0.07674 21 6 C 1S 0.31803 0.16171 0.22057 0.00434 -0.22353 22 1PX -0.06501 0.18436 0.10604 -0.12473 -0.05217 23 1PY -0.13705 0.12781 0.00852 -0.19998 0.15698 24 1PZ 0.01803 -0.05762 -0.03548 0.03521 0.02061 25 7 H 1S 0.19507 0.11381 -0.06915 0.11897 0.13045 26 8 H 1S -0.08321 0.20818 -0.03643 -0.09087 0.17340 27 9 H 1S -0.12892 -0.02499 -0.13828 0.21973 -0.06010 28 10 C 1S 0.39673 0.22650 -0.00812 0.11755 0.21556 29 1PX -0.02486 -0.06385 0.16741 0.08340 -0.08204 30 1PY 0.04400 0.05392 -0.10356 0.12535 0.11821 31 1PZ 0.00803 0.04781 0.07631 0.03589 0.11544 32 11 C 1S -0.25941 0.43872 -0.04123 0.14962 -0.25845 33 1PX -0.01341 -0.03270 -0.08412 -0.11620 0.11598 34 1PY -0.01517 -0.02086 0.09764 -0.11554 0.04930 35 1PZ 0.00777 0.05459 -0.01083 0.01495 -0.12479 36 12 H 1S 0.11766 -0.06998 -0.14255 0.21534 0.04763 37 13 H 1S 0.16401 0.11040 0.14594 0.02091 -0.19148 38 14 H 1S -0.11500 0.23632 0.01912 0.08379 -0.19852 39 15 S 1S -0.17496 -0.05069 0.40725 0.29523 0.27910 40 1PX -0.11202 0.01342 0.10064 0.06777 -0.01442 41 1PY -0.06507 -0.10429 0.03599 -0.00687 0.00105 42 1PZ -0.01106 0.04154 -0.01071 0.00158 -0.04450 43 1D 0 0.00740 0.00984 -0.00366 0.00085 -0.00021 44 1D+1 -0.01498 0.00464 0.01350 0.00953 -0.00231 45 1D-1 -0.00360 -0.00615 0.00439 -0.00010 0.00422 46 1D+2 0.01748 0.00762 -0.01383 -0.01087 0.00301 47 1D-2 -0.00855 -0.01586 0.00727 -0.00168 -0.00069 48 16 O 1S 0.17404 0.01242 -0.35411 -0.27131 -0.24928 49 1PX -0.02501 0.00204 0.13990 0.11457 0.13553 50 1PY -0.01332 -0.02790 0.03297 0.01487 0.03318 51 1PZ -0.00525 0.01835 -0.06291 -0.04685 -0.10359 52 17 O 1S -0.06447 -0.14877 -0.28186 -0.16066 -0.17056 53 1PX 0.14539 0.09508 -0.11851 -0.07680 -0.01508 54 1PY 0.14894 0.07574 -0.21984 -0.08259 -0.03310 55 1PZ 0.09500 0.08072 -0.07094 -0.03572 0.04211 56 18 H 1S -0.11221 0.21949 -0.06763 0.15036 -0.16087 57 19 H 1S 0.18734 0.14644 -0.00341 0.05884 0.18711 11 12 13 14 15 O O O O O Eigenvalues -- -0.63299 -0.60363 -0.59546 -0.58154 -0.54413 1 1 C 1S 0.05086 0.00158 -0.03589 -0.18762 0.00115 2 1PX 0.33945 -0.11578 -0.03313 -0.11518 0.17876 3 1PY 0.12462 0.22068 0.20532 -0.04326 0.01839 4 1PZ -0.10940 0.07437 -0.01371 0.04982 0.03732 5 2 C 1S 0.01318 0.03836 0.06335 0.16556 0.01982 6 1PX 0.04306 0.24884 0.16069 0.06547 -0.13787 7 1PY 0.28861 -0.04882 0.05768 0.25611 -0.09864 8 1PZ -0.01169 -0.01632 -0.10768 0.00694 0.18007 9 3 C 1S 0.09778 -0.03283 -0.00799 -0.20313 0.11071 10 1PX -0.19521 -0.10565 -0.14872 0.12224 0.26731 11 1PY 0.09588 -0.13931 -0.17835 -0.15037 -0.09949 12 1PZ 0.06550 0.18164 -0.07164 0.02451 0.13195 13 4 C 1S 0.09944 -0.06942 0.01204 0.22545 -0.01935 14 1PX -0.15481 -0.01290 -0.09259 -0.11462 0.17600 15 1PY -0.01855 0.19241 0.19613 -0.04680 0.05697 16 1PZ 0.04083 0.10236 -0.02803 0.08264 0.13582 17 5 C 1S 0.05242 0.07230 0.01296 -0.16925 -0.00336 18 1PX -0.09251 0.22936 0.15279 0.03784 -0.11421 19 1PY -0.27236 -0.06515 -0.08455 0.22711 -0.19049 20 1PZ 0.01920 -0.03924 -0.08621 0.01736 0.15191 21 6 C 1S 0.01175 -0.03377 0.01133 0.17967 -0.05338 22 1PX 0.24138 -0.21232 -0.06746 0.14166 0.26098 23 1PY -0.21512 -0.13140 -0.21157 -0.14144 -0.09864 24 1PZ -0.08771 0.09106 -0.00484 -0.03775 -0.00007 25 7 H 1S -0.10189 -0.20002 -0.10419 0.12346 -0.13231 26 8 H 1S 0.27136 -0.03535 0.00917 -0.18802 0.11339 27 9 H 1S 0.19648 0.01164 0.09093 0.27325 -0.08828 28 10 C 1S -0.04017 0.03636 -0.08902 0.00186 -0.05443 29 1PX 0.19133 -0.09684 -0.19996 -0.17207 -0.17768 30 1PY -0.17440 -0.16208 -0.18807 0.26252 -0.01368 31 1PZ -0.01084 0.38053 -0.22438 0.12711 0.25365 32 11 C 1S -0.09927 -0.00337 -0.02053 -0.01069 -0.01454 33 1PX 0.19885 -0.10393 -0.05418 0.24036 -0.04828 34 1PY 0.10404 0.18860 0.14431 0.18790 -0.12369 35 1PZ -0.10268 0.16294 -0.01906 -0.06226 0.18766 36 12 H 1S 0.20716 0.04553 0.03785 -0.24928 0.15351 37 13 H 1S 0.22673 -0.07843 0.06704 0.23377 0.15341 38 14 H 1S -0.13293 0.17118 0.03087 -0.05978 0.07779 39 15 S 1S -0.04546 -0.08850 0.08182 0.00806 -0.06345 40 1PX 0.03295 0.09261 -0.07280 -0.06316 -0.25910 41 1PY 0.11581 0.14666 -0.32800 0.05858 -0.01611 42 1PZ -0.03221 0.09756 0.03149 -0.03051 -0.03588 43 1D 0 -0.01199 0.00546 0.01571 -0.00359 -0.00941 44 1D+1 0.00469 0.01674 -0.01793 -0.00277 -0.02374 45 1D-1 0.00928 0.01923 -0.02607 0.00799 0.00096 46 1D+2 -0.00618 -0.02444 0.04228 0.00425 0.02729 47 1D-2 0.01187 0.00183 -0.00237 -0.01016 -0.00773 48 16 O 1S 0.10655 0.12065 -0.19911 -0.03203 -0.16737 49 1PX -0.10407 -0.10502 0.24616 0.00314 0.14585 50 1PY 0.04233 0.06602 -0.16794 0.06704 0.06046 51 1PZ 0.04021 0.17083 -0.15281 -0.05910 -0.25686 52 17 O 1S -0.01067 -0.06805 0.01092 0.00310 0.10659 53 1PX -0.05579 -0.15103 0.38198 -0.12057 -0.13483 54 1PY -0.14783 -0.19762 0.20536 0.08532 0.25438 55 1PZ -0.09173 0.10706 0.20217 0.02030 0.11523 56 18 H 1S -0.12498 -0.11741 -0.09261 -0.15982 0.07763 57 19 H 1S -0.08435 0.28389 -0.13620 0.13748 0.19373 16 17 18 19 20 O O O O O Eigenvalues -- -0.53107 -0.52394 -0.51948 -0.50824 -0.49831 1 1 C 1S 0.03938 -0.04223 0.00016 0.03792 -0.01135 2 1PX 0.09243 0.37346 0.01503 -0.06121 -0.05602 3 1PY 0.14418 -0.02858 0.14064 -0.24145 0.07106 4 1PZ 0.00123 -0.10262 -0.06578 0.06152 -0.12113 5 2 C 1S -0.08098 -0.05664 0.00818 0.01940 -0.00341 6 1PX 0.08936 -0.06965 -0.08471 -0.10665 0.02193 7 1PY -0.03330 0.37764 -0.23598 0.01884 0.00433 8 1PZ -0.00918 0.04379 -0.05149 0.07348 -0.16163 9 3 C 1S 0.02115 -0.00653 0.01305 -0.04355 0.02603 10 1PX -0.05795 0.00421 0.19353 0.05785 -0.12755 11 1PY -0.08510 -0.04814 -0.21700 0.21425 -0.03320 12 1PZ 0.04583 0.02376 -0.17430 0.01913 -0.13494 13 4 C 1S 0.01478 0.03056 0.02540 -0.01864 -0.00312 14 1PX 0.00648 0.34687 -0.00755 -0.10699 -0.01750 15 1PY 0.15264 0.02785 0.14215 -0.18313 0.03912 16 1PZ 0.14009 -0.07506 -0.10828 0.15361 -0.14371 17 5 C 1S 0.04530 0.07778 -0.02081 0.05196 -0.02682 18 1PX 0.18403 -0.02490 -0.08562 -0.08530 0.00416 19 1PY -0.00959 0.34348 -0.20279 -0.13064 0.06089 20 1PZ 0.01707 0.05228 -0.05792 0.11229 -0.14101 21 6 C 1S -0.03793 -0.00841 -0.05443 -0.00315 0.01340 22 1PX -0.14943 -0.06560 0.16338 0.03289 -0.06040 23 1PY -0.08551 0.00958 -0.19094 0.25740 -0.06261 24 1PZ 0.09585 0.04824 -0.12443 0.06097 -0.11726 25 7 H 1S 0.28459 0.01572 0.26563 -0.03690 -0.03470 26 8 H 1S 0.11592 0.23918 0.05789 -0.09218 -0.00111 27 9 H 1S -0.04687 0.23560 -0.16933 0.00573 0.00962 28 10 C 1S 0.00974 -0.02839 0.00447 -0.03538 0.01144 29 1PX 0.18829 -0.01158 -0.09960 0.02159 -0.03200 30 1PY 0.27644 0.02550 0.35983 -0.07837 -0.09331 31 1PZ -0.24003 -0.02153 -0.09966 -0.10976 -0.07748 32 11 C 1S 0.05010 -0.02237 -0.01756 -0.02397 0.02299 33 1PX -0.02193 -0.27880 -0.11832 0.11581 0.00618 34 1PY 0.18536 -0.02554 0.11160 0.41481 -0.23161 35 1PZ 0.29088 0.18575 -0.04494 0.16652 -0.06808 36 12 H 1S 0.00258 -0.19783 0.14182 0.12627 -0.05774 37 13 H 1S -0.07728 -0.05297 0.17437 -0.12262 0.02861 38 14 H 1S 0.23096 0.17790 0.03770 0.16684 -0.09217 39 15 S 1S -0.00541 -0.03567 0.01737 -0.10615 -0.14497 40 1PX -0.17475 0.07627 0.20869 -0.05447 -0.18813 41 1PY 0.15937 -0.04536 0.00192 0.05683 0.31174 42 1PZ -0.18439 0.18283 0.21988 0.24598 0.17476 43 1D 0 -0.02587 0.03477 0.05129 0.04095 0.02348 44 1D+1 -0.00426 -0.01653 -0.00705 -0.04963 -0.05119 45 1D-1 0.00594 -0.00984 -0.00480 0.00433 0.04382 46 1D+2 0.02767 -0.02459 -0.04688 0.01818 0.05464 47 1D-2 -0.01854 0.00120 -0.01879 -0.02330 -0.09833 48 16 O 1S -0.03370 -0.01261 0.06209 -0.10131 -0.11411 49 1PX -0.09949 0.14877 0.08703 0.28800 0.15541 50 1PY 0.20250 -0.05556 -0.01774 0.17714 0.66223 51 1PZ -0.24301 0.22728 0.41314 0.15950 0.01889 52 17 O 1S 0.03653 -0.00575 -0.07156 -0.02202 -0.07800 53 1PX -0.09944 -0.01008 -0.05739 0.04611 -0.03236 54 1PY 0.14303 -0.00990 -0.03943 0.02955 0.04433 55 1PZ -0.29068 0.07096 0.03452 0.16553 0.19182 56 18 H 1S -0.11545 0.02110 -0.06554 -0.32819 0.17722 57 19 H 1S -0.20147 -0.02302 -0.02275 -0.10030 -0.04329 21 22 23 24 25 O O O O O Eigenvalues -- -0.47850 -0.46126 -0.44758 -0.44367 -0.40165 1 1 C 1S 0.01039 -0.03253 0.00258 0.00920 0.00901 2 1PX 0.02688 -0.14516 0.30767 0.00107 -0.05184 3 1PY 0.12643 0.02282 0.04215 -0.32724 0.01414 4 1PZ 0.30427 0.22658 0.11183 0.09940 -0.00045 5 2 C 1S -0.02858 0.03274 0.00839 -0.00195 -0.02396 6 1PX 0.20749 0.20193 -0.21921 0.05428 0.05838 7 1PY -0.07990 -0.04402 -0.04878 0.30097 -0.00257 8 1PZ 0.22467 0.04263 0.21162 0.06539 -0.06381 9 3 C 1S 0.03598 -0.05366 -0.00617 0.01866 0.02812 10 1PX -0.04913 -0.08871 0.27412 -0.06111 -0.10265 11 1PY 0.02578 -0.03412 0.03613 -0.32162 0.01425 12 1PZ 0.26905 0.04643 -0.07556 0.05775 -0.00526 13 4 C 1S 0.02253 0.00822 -0.02255 -0.00891 0.01124 14 1PX -0.01350 0.29021 -0.14550 -0.04611 0.02451 15 1PY 0.00989 -0.05520 -0.05000 0.34074 0.01978 16 1PZ 0.21459 0.03967 0.06735 0.01697 0.03197 17 5 C 1S -0.04621 -0.00797 0.00335 -0.00659 -0.00436 18 1PX 0.20074 -0.20727 0.24292 0.05284 0.00392 19 1PY 0.04421 0.03829 0.04788 -0.33299 -0.00482 20 1PZ 0.20596 0.27989 0.05603 0.02383 0.04990 21 6 C 1S 0.02087 0.00784 -0.01685 0.00195 0.00376 22 1PX 0.01544 0.33811 -0.13501 0.01192 0.02162 23 1PY -0.11357 -0.05607 -0.06628 0.32734 -0.00093 24 1PZ 0.29121 0.10406 0.24702 0.09849 0.02027 25 7 H 1S 0.06705 0.02617 0.00426 0.09650 0.13018 26 8 H 1S -0.01113 -0.17302 0.21805 -0.10670 -0.03244 27 9 H 1S -0.05831 0.01113 -0.07931 0.26270 -0.00033 28 10 C 1S 0.01192 0.05188 -0.03247 -0.04123 0.01478 29 1PX 0.16914 -0.04068 -0.23814 -0.11541 0.10327 30 1PY 0.02892 -0.09348 0.02628 0.13902 0.05636 31 1PZ -0.08005 -0.19412 -0.08503 -0.03271 -0.18166 32 11 C 1S -0.01496 -0.06020 0.05722 -0.01701 -0.01416 33 1PX 0.15110 -0.15942 0.11553 -0.08658 0.01693 34 1PY -0.22294 -0.05838 0.06095 -0.13727 -0.05014 35 1PZ -0.16631 0.18810 -0.17044 -0.09928 0.03490 36 12 H 1S -0.07703 0.00534 -0.07355 0.26699 0.00422 37 13 H 1S 0.02009 0.21346 -0.11002 -0.19465 0.01271 38 14 H 1S -0.22406 0.11292 -0.09408 -0.08830 -0.01120 39 15 S 1S -0.07802 0.11759 0.13714 0.06081 -0.08628 40 1PX 0.01058 0.08386 0.09318 0.03924 -0.06776 41 1PY -0.03451 0.08444 0.03067 0.00825 0.06192 42 1PZ 0.19264 -0.09445 -0.06900 -0.02909 0.12903 43 1D 0 0.04110 -0.00326 -0.00612 0.00984 -0.05987 44 1D+1 -0.06367 0.03367 0.06123 0.01548 0.07287 45 1D-1 -0.02366 0.02863 0.04549 0.00990 0.03597 46 1D+2 -0.01996 0.02174 0.02136 -0.00688 -0.04199 47 1D-2 0.00557 -0.02710 -0.05967 -0.03788 0.08746 48 16 O 1S -0.05282 0.05873 0.05514 0.02305 -0.02206 49 1PX 0.31903 -0.21567 -0.28044 -0.08679 -0.10053 50 1PY -0.02959 0.18883 0.20203 0.08860 -0.31377 51 1PZ 0.26469 -0.01469 -0.05830 0.04408 -0.23070 52 17 O 1S 0.04737 -0.11458 -0.10269 -0.02765 -0.03044 53 1PX -0.05033 0.32338 0.19854 -0.00809 -0.46942 54 1PY 0.07439 -0.23883 -0.12611 0.04957 -0.15010 55 1PZ -0.09178 0.08315 0.32540 0.02275 0.63864 56 18 H 1S 0.14481 0.01754 -0.02065 0.12641 0.02908 57 19 H 1S -0.11691 -0.10333 -0.00571 -0.01083 -0.18799 26 27 28 29 30 O O O O V Eigenvalues -- -0.38495 -0.37233 -0.35635 -0.30199 -0.04384 1 1 C 1S 0.00757 0.00157 0.00125 -0.00220 -0.00340 2 1PX 0.00395 -0.11865 -0.04670 0.10708 -0.06702 3 1PY 0.02629 0.00771 0.00397 -0.01344 0.00415 4 1PZ 0.17300 -0.39451 -0.13947 0.29612 -0.21831 5 2 C 1S -0.01127 0.00277 -0.00639 0.01169 0.01359 6 1PX 0.11100 -0.13391 0.11481 0.02353 0.02450 7 1PY -0.01693 0.00366 -0.00053 0.00322 -0.00518 8 1PZ 0.13987 -0.36770 0.33047 0.13754 0.13104 9 3 C 1S 0.03739 0.02440 0.00735 0.00091 -0.00878 10 1PX -0.09628 -0.00948 0.16346 -0.07236 0.06444 11 1PY 0.11745 0.00432 -0.00441 -0.02985 0.01475 12 1PZ 0.06638 0.00666 0.50173 -0.26697 0.17727 13 4 C 1S -0.00885 0.00449 0.00517 0.00655 -0.01612 14 1PX -0.00947 0.09636 0.06380 -0.10729 -0.04808 15 1PY -0.05483 -0.01101 -0.00039 -0.00024 -0.00490 16 1PZ -0.18470 0.40029 0.21270 -0.16649 -0.14102 17 5 C 1S 0.02764 -0.02065 -0.00582 -0.02503 0.02486 18 1PX -0.11161 0.15164 -0.10895 -0.04699 0.03912 19 1PY 0.05551 -0.02425 0.00750 -0.01275 0.01606 20 1PZ -0.09699 0.30750 -0.35635 -0.27347 0.20568 21 6 C 1S 0.00115 0.00474 0.00268 0.00694 -0.00350 22 1PX 0.04226 -0.03474 -0.17142 -0.00909 0.00829 23 1PY -0.01493 0.00066 0.01453 -0.00066 0.00141 24 1PZ 0.00196 -0.01656 -0.49593 0.03812 0.00615 25 7 H 1S -0.07933 -0.03857 0.06253 -0.02197 0.00108 26 8 H 1S -0.03001 0.00918 -0.00043 0.00742 0.00304 27 9 H 1S -0.01771 0.00042 -0.00104 0.00698 -0.00342 28 10 C 1S -0.00803 0.00103 -0.01313 0.03152 0.04025 29 1PX 0.07119 -0.06550 0.00042 -0.12167 -0.16074 30 1PY -0.11678 -0.06555 0.03246 -0.06275 -0.07899 31 1PZ -0.02871 -0.04452 -0.10181 -0.06067 -0.11741 32 11 C 1S 0.02695 -0.05319 -0.02835 -0.06904 0.11035 33 1PX -0.17980 0.20794 0.09398 0.31592 -0.29011 34 1PY 0.13969 -0.13850 -0.06901 -0.17182 0.15313 35 1PZ -0.13816 0.16747 0.08339 0.40992 -0.33416 36 12 H 1S -0.02072 -0.00360 -0.00257 -0.00386 -0.00109 37 13 H 1S 0.03950 -0.01789 -0.00368 -0.01365 0.00573 38 14 H 1S 0.03959 -0.05126 -0.02604 0.07194 0.02059 39 15 S 1S 0.25952 0.24754 0.07519 0.10469 -0.04313 40 1PX 0.05330 0.02146 0.02822 -0.17067 -0.27676 41 1PY -0.14499 -0.01922 -0.01416 0.21458 0.50770 42 1PZ -0.12723 -0.20327 -0.03828 -0.32084 -0.29884 43 1D 0 0.08208 0.08693 0.01761 0.08024 0.06696 44 1D+1 0.06989 0.01394 0.00937 -0.04106 -0.00070 45 1D-1 0.02598 0.01545 0.01604 -0.00583 -0.07733 46 1D+2 -0.07407 -0.07952 -0.00253 -0.08321 -0.01729 47 1D-2 -0.17943 -0.06531 -0.01168 0.05994 0.05438 48 16 O 1S 0.02638 0.02631 0.00766 0.00360 0.00344 49 1PX -0.25206 -0.06596 -0.03634 0.13818 0.14282 50 1PY 0.15560 -0.00918 0.02999 -0.19696 -0.24718 51 1PZ 0.21661 0.31861 0.05943 0.27942 0.12463 52 17 O 1S 0.02723 -0.02898 -0.01178 -0.05940 -0.08857 53 1PX -0.31562 -0.03789 0.15025 -0.02511 0.04342 54 1PY 0.56652 0.18790 -0.07263 -0.02804 0.01693 55 1PZ 0.13386 0.09772 0.13952 0.05135 -0.00334 56 18 H 1S -0.07070 0.04636 0.02496 0.03958 -0.00056 57 19 H 1S -0.06204 -0.01643 -0.11492 0.02505 -0.03052 31 32 33 34 35 V V V V V Eigenvalues -- -0.02638 0.00628 0.02176 0.02697 0.08441 1 1 C 1S -0.00414 0.00128 -0.00083 0.00024 0.00622 2 1PX 0.03628 0.01117 0.14456 -0.06095 0.08612 3 1PY -0.00675 0.00078 -0.00846 0.00529 -0.00039 4 1PZ 0.09277 0.04087 0.44657 -0.18551 0.27679 5 2 C 1S 0.02173 0.00025 0.00563 0.00869 -0.03548 6 1PX 0.01344 -0.14474 -0.11863 0.00206 -0.03019 7 1PY -0.00364 -0.00011 -0.00113 -0.00138 0.01596 8 1PZ 0.12366 -0.43615 -0.33098 0.03972 -0.23111 9 3 C 1S 0.00220 0.01183 -0.00915 0.02803 0.00171 10 1PX -0.06758 0.12716 -0.02992 0.02271 0.07516 11 1PY -0.00304 0.00975 0.01211 0.01770 0.01654 12 1PZ -0.18369 0.41415 -0.08214 0.16931 0.11736 13 4 C 1S -0.01532 -0.00175 -0.01150 -0.02512 0.02373 14 1PX 0.07281 -0.01467 0.17346 -0.04542 -0.06751 15 1PY -0.03022 -0.00372 -0.00221 -0.01019 0.03854 16 1PZ 0.20293 -0.02148 0.47164 -0.16003 -0.26293 17 5 C 1S -0.00271 0.00351 0.01990 0.00143 -0.01599 18 1PX 0.01606 -0.14915 -0.09047 -0.01955 0.11441 19 1PY -0.00181 0.01566 0.02282 0.00452 -0.01951 20 1PZ 0.03953 -0.42983 -0.19748 -0.05253 0.28197 21 6 C 1S 0.00071 -0.00013 -0.00562 0.00123 0.00076 22 1PX -0.06787 0.14467 -0.05441 0.06556 -0.10020 23 1PY 0.00479 -0.01401 0.00614 -0.00542 0.01000 24 1PZ -0.19929 0.43897 -0.18353 0.20083 -0.30856 25 7 H 1S -0.05383 0.00860 0.00121 0.00373 -0.04660 26 8 H 1S 0.00537 0.00045 0.00200 0.00140 -0.01033 27 9 H 1S 0.00248 -0.00060 0.00042 -0.00123 -0.00156 28 10 C 1S 0.07625 -0.01264 0.02130 0.03577 -0.09691 29 1PX -0.27299 -0.01546 -0.06102 -0.18130 0.32398 30 1PY -0.16062 0.00328 -0.03524 -0.07507 0.17345 31 1PZ -0.18121 -0.00171 -0.04505 -0.11151 0.23145 32 11 C 1S -0.02404 -0.00864 0.07290 -0.03470 -0.01865 33 1PX 0.04991 0.02376 -0.20004 0.09319 0.07569 34 1PY -0.03857 -0.01596 0.10682 -0.05111 -0.03565 35 1PZ 0.03046 0.02071 -0.24064 0.12126 0.07826 36 12 H 1S -0.00403 -0.00408 0.00157 -0.00470 0.00952 37 13 H 1S -0.00153 0.00207 0.00793 -0.00004 -0.00340 38 14 H 1S -0.04579 -0.00363 -0.05030 0.02392 0.02970 39 15 S 1S 0.09391 0.07918 -0.09430 -0.07024 0.07188 40 1PX 0.12685 -0.11334 0.12002 0.62855 0.16647 41 1PY 0.36065 0.19015 0.06172 0.10027 0.28509 42 1PZ 0.49072 0.20555 -0.28734 -0.17385 0.03596 43 1D 0 -0.05696 0.01613 0.00520 -0.05671 0.09549 44 1D+1 0.06964 0.09303 -0.11429 -0.28657 -0.05062 45 1D-1 -0.07174 -0.02699 -0.03087 -0.04625 -0.07053 46 1D+2 -0.01765 -0.03775 0.08010 0.21298 0.15774 47 1D-2 -0.00934 -0.02772 0.03646 0.05885 -0.10494 48 16 O 1S -0.03608 -0.05530 0.07811 0.16882 0.02852 49 1PX -0.20318 -0.13150 0.19152 0.23925 0.00746 50 1PY -0.21119 -0.12377 0.02008 0.04845 -0.12126 51 1PZ -0.14490 0.01465 -0.02178 -0.22127 -0.06721 52 17 O 1S -0.16517 -0.02962 -0.02022 -0.09589 0.02219 53 1PX -0.03913 0.13780 -0.09193 -0.15536 0.28141 54 1PY 0.27593 0.08575 -0.02620 0.15889 0.20346 55 1PZ -0.26097 -0.03091 0.03439 0.01183 0.20229 56 18 H 1S 0.00684 0.00496 0.00545 -0.00244 0.00562 57 19 H 1S 0.04139 -0.04509 0.00364 -0.03575 -0.03473 36 37 38 39 40 V V V V V Eigenvalues -- 0.09880 0.13425 0.15063 0.16703 0.17308 1 1 C 1S 0.00588 -0.07162 -0.05389 0.06507 -0.15654 2 1PX 0.07213 0.13913 0.09237 0.05063 -0.06104 3 1PY -0.00506 -0.17306 0.22116 -0.08039 0.42991 4 1PZ 0.26188 -0.02841 -0.01259 -0.02580 0.02666 5 2 C 1S 0.03356 0.00873 -0.13173 -0.11734 -0.02641 6 1PX -0.15317 0.17529 0.25971 0.17290 -0.23056 7 1PY -0.01389 -0.10356 0.18783 -0.05611 0.07103 8 1PZ -0.26067 -0.09466 -0.10430 -0.03927 0.08075 9 3 C 1S 0.04887 -0.16231 0.05699 0.49572 -0.00151 10 1PX 0.01677 0.40075 0.26340 -0.18121 -0.06573 11 1PY 0.00227 -0.35429 0.36454 -0.06866 -0.38034 12 1PZ 0.37131 -0.05179 -0.05616 0.00919 0.01295 13 4 C 1S -0.03273 -0.00370 -0.00150 -0.26841 -0.37036 14 1PX -0.14696 0.21519 0.24112 0.25908 -0.04537 15 1PY -0.05228 -0.17569 0.34160 -0.34765 -0.09996 16 1PZ -0.30627 -0.11187 -0.10026 -0.06178 0.01686 17 5 C 1S 0.00613 -0.09575 0.05886 0.03775 0.09600 18 1PX 0.06714 0.22009 0.16556 0.13482 -0.03147 19 1PY -0.00398 -0.13981 0.13998 -0.12338 0.18605 20 1PZ 0.27268 -0.06443 -0.04066 -0.06411 0.01758 21 6 C 1S 0.00573 -0.05202 -0.00145 -0.06179 0.09346 22 1PX -0.10109 0.07759 0.19771 0.10756 0.05697 23 1PY -0.00350 -0.06429 0.25584 -0.07947 0.43231 24 1PZ -0.25060 -0.04101 -0.06734 -0.03080 -0.00703 25 7 H 1S 0.08916 0.00453 -0.11005 0.13275 0.17995 26 8 H 1S 0.01638 -0.03364 -0.16710 -0.10398 0.05532 27 9 H 1S 0.00592 0.09485 -0.16891 0.13644 -0.01309 28 10 C 1S 0.05080 0.30857 0.00383 -0.26925 0.01127 29 1PX -0.36606 0.29513 -0.09203 -0.17215 0.08792 30 1PY -0.13533 -0.36924 0.05890 0.15279 -0.16958 31 1PZ -0.18556 -0.11983 -0.10165 0.06697 0.07815 32 11 C 1S -0.03840 0.08193 0.13262 0.15166 0.09894 33 1PX 0.03972 0.11131 0.25556 0.19937 0.13253 34 1PY -0.04386 0.03258 0.13769 0.02536 0.04231 35 1PZ 0.06955 -0.07032 -0.07914 -0.13766 -0.03795 36 12 H 1S -0.01781 -0.02634 0.17643 -0.15780 0.11881 37 13 H 1S 0.00410 -0.10862 0.01134 -0.10020 0.18824 38 14 H 1S 0.04462 0.05605 0.01217 0.09647 -0.01246 39 15 S 1S -0.03678 -0.00920 -0.00208 0.00105 -0.00439 40 1PX -0.08631 0.00197 -0.01838 -0.01295 0.00060 41 1PY -0.21855 -0.01988 -0.02548 0.01402 0.00645 42 1PZ 0.01768 -0.00698 0.00001 -0.00546 0.00286 43 1D 0 -0.10257 -0.01868 -0.05080 0.01973 0.04671 44 1D+1 0.02375 -0.00923 0.01255 0.02847 -0.00360 45 1D-1 0.06854 0.00973 0.02449 -0.00823 0.00498 46 1D+2 -0.13162 -0.02549 -0.02298 0.04288 0.01301 47 1D-2 0.11390 0.00006 0.06156 -0.03388 -0.11021 48 16 O 1S -0.02201 0.00267 -0.00447 -0.00124 0.00294 49 1PX -0.02308 0.00770 -0.00151 0.00459 0.00799 50 1PY 0.09615 0.00746 0.01711 -0.01343 -0.02316 51 1PZ 0.03874 -0.00209 0.01691 0.00574 -0.01484 52 17 O 1S -0.03505 -0.00400 -0.01129 0.00468 0.00758 53 1PX -0.20905 -0.07086 -0.02524 0.04148 -0.00375 54 1PY -0.13846 0.00980 -0.01878 -0.01628 0.00049 55 1PZ -0.17622 -0.02337 -0.02518 0.01573 0.00013 56 18 H 1S -0.01963 -0.04583 0.08827 -0.11253 -0.03780 57 19 H 1S -0.04155 -0.00682 0.06779 0.07426 -0.05054 41 42 43 44 45 V V V V V Eigenvalues -- 0.17693 0.18059 0.18537 0.18646 0.19247 1 1 C 1S 0.05002 0.09399 0.16786 -0.14420 0.00388 2 1PX -0.08483 -0.11618 -0.32572 0.20477 -0.01538 3 1PY 0.26838 -0.21679 0.10638 -0.01137 0.00459 4 1PZ 0.03142 0.02843 0.10648 -0.06832 0.00409 5 2 C 1S 0.06417 0.13682 -0.30126 0.17932 -0.01726 6 1PX -0.26524 -0.28574 -0.15588 0.08430 -0.02051 7 1PY 0.14240 -0.16515 0.20209 -0.13769 -0.01410 8 1PZ 0.09025 0.10343 0.05069 -0.01988 0.00718 9 3 C 1S -0.10678 -0.29087 0.01979 0.03098 0.00940 10 1PX -0.18536 -0.28541 0.09192 -0.07990 -0.01479 11 1PY 0.03192 0.04453 -0.03971 -0.08227 -0.03393 12 1PZ 0.05374 0.07462 -0.02216 -0.00515 0.00355 13 4 C 1S 0.40383 -0.12167 -0.02291 -0.05449 -0.04076 14 1PX 0.18780 0.30016 0.20524 -0.15441 0.01452 15 1PY -0.27099 0.24467 -0.02434 -0.05549 -0.01362 16 1PZ -0.05719 -0.09784 -0.06491 0.06152 0.00086 17 5 C 1S -0.15153 0.10170 -0.23646 0.15646 0.01689 18 1PX 0.43929 0.13633 -0.13489 0.06130 0.00900 19 1PY -0.20626 0.09832 -0.17795 0.11425 0.01002 20 1PZ -0.16610 -0.04321 0.03507 -0.01810 -0.00238 21 6 C 1S 0.05343 -0.29864 0.03947 0.00967 -0.02465 22 1PX 0.23635 0.11287 -0.28767 0.17258 0.00616 23 1PY 0.15194 -0.13990 -0.05178 0.09088 0.01279 24 1PZ -0.06954 -0.04099 0.09744 -0.05557 -0.00172 25 7 H 1S -0.04448 -0.02022 -0.12704 -0.04716 -0.06398 26 8 H 1S -0.04211 0.11924 0.16487 -0.08965 0.00964 27 9 H 1S -0.15368 0.11780 0.07763 -0.02285 0.03330 28 10 C 1S 0.01792 0.09664 0.02295 0.05401 0.02448 29 1PX -0.04005 -0.05265 0.09129 0.02754 0.02508 30 1PY 0.05993 0.02448 0.04665 0.07151 0.04705 31 1PZ 0.03456 0.15394 -0.09499 0.13619 0.00093 32 11 C 1S -0.09454 0.14194 0.05770 -0.01581 0.02393 33 1PX -0.14894 0.28157 0.11659 -0.08548 0.00650 34 1PY -0.10718 0.17463 0.02485 -0.02398 0.02866 35 1PZ -0.00873 -0.08277 -0.08962 0.05559 -0.03137 36 12 H 1S 0.01624 0.03896 -0.01429 0.00044 -0.00298 37 13 H 1S -0.15083 0.06016 0.17579 -0.09113 0.02373 38 14 H 1S 0.08953 0.00369 0.08346 -0.06197 -0.01146 39 15 S 1S -0.00195 0.00196 0.03484 0.05912 0.01322 40 1PX 0.00258 -0.01182 -0.01047 -0.00898 0.03572 41 1PY 0.00285 -0.00058 0.00608 0.01000 -0.01126 42 1PZ -0.00405 -0.00044 -0.01647 -0.01403 0.06934 43 1D 0 0.01276 -0.03920 -0.28671 -0.38535 0.69498 44 1D+1 -0.00589 0.02776 0.11536 0.17940 -0.18966 45 1D-1 -0.02176 0.00947 -0.07893 -0.18871 0.08484 46 1D+2 -0.00698 0.02743 0.11684 0.19636 -0.23277 47 1D-2 0.00394 -0.01611 0.37220 0.58332 0.59966 48 16 O 1S 0.00096 -0.00227 -0.01546 -0.02538 -0.00689 49 1PX -0.00118 0.00526 -0.01737 -0.03951 -0.10598 50 1PY 0.00279 -0.00544 0.06336 0.10294 0.09006 51 1PZ -0.00432 0.01389 0.10013 0.14676 -0.11134 52 17 O 1S 0.00095 0.00372 -0.00911 -0.00544 -0.00580 53 1PX 0.00479 0.00076 0.02246 0.05573 0.02808 54 1PY -0.00667 0.00502 0.08400 0.13770 0.05435 55 1PZ 0.00083 -0.01073 0.03888 0.05889 0.00222 56 18 H 1S -0.06619 0.11641 -0.02406 -0.01545 0.00848 57 19 H 1S -0.06264 -0.23575 0.09913 -0.15031 -0.00999 46 47 48 49 50 V V V V V Eigenvalues -- 0.19753 0.19946 0.20360 0.20484 0.20709 1 1 C 1S 0.08415 0.07895 -0.20829 0.32168 0.09669 2 1PX -0.02192 -0.03208 0.02992 -0.02288 0.00128 3 1PY -0.04834 -0.01557 -0.01483 0.04073 0.02144 4 1PZ 0.01018 0.00481 -0.01008 0.00532 0.00246 5 2 C 1S 0.01956 -0.04972 0.19597 -0.26354 -0.09080 6 1PX -0.13404 0.03905 0.05306 -0.04452 -0.01852 7 1PY -0.07272 0.09388 -0.01408 0.09338 0.02134 8 1PZ 0.03108 0.00213 -0.01443 0.02268 -0.00147 9 3 C 1S -0.13476 -0.04906 -0.04625 0.06343 0.04211 10 1PX -0.07083 0.09428 -0.09262 0.16679 0.06526 11 1PY -0.00962 0.15410 0.02470 0.00292 -0.03953 12 1PZ 0.07922 -0.07232 0.02114 -0.08251 0.00434 13 4 C 1S 0.02636 0.11901 -0.00362 0.05814 -0.00224 14 1PX -0.08463 0.05596 0.12567 -0.15576 -0.07166 15 1PY 0.04071 0.07492 0.02249 -0.03479 -0.03536 16 1PZ 0.00835 -0.01075 -0.03032 0.06249 0.00103 17 5 C 1S 0.15785 -0.08565 -0.16006 0.18110 0.07010 18 1PX 0.15874 -0.01153 -0.12033 0.12860 0.04323 19 1PY 0.12013 -0.03685 -0.06115 0.02486 0.00202 20 1PZ -0.04268 -0.00041 0.03354 -0.04368 -0.00836 21 6 C 1S -0.21254 0.01494 0.25237 -0.28185 -0.10058 22 1PX 0.15011 -0.05070 -0.04642 0.03683 0.00082 23 1PY -0.00095 -0.07474 -0.02781 0.00291 0.02587 24 1PZ -0.05237 0.01641 0.01594 -0.01159 -0.00151 25 7 H 1S 0.13830 0.61474 0.10419 0.10504 -0.22015 26 8 H 1S -0.03235 -0.02685 0.14668 -0.24967 -0.08457 27 9 H 1S 0.06725 -0.07353 -0.14942 0.12344 0.06130 28 10 C 1S -0.35256 -0.22925 -0.07481 0.05797 0.19581 29 1PX 0.22347 -0.08252 -0.00912 -0.03847 -0.08032 30 1PY -0.10545 -0.41920 -0.05196 -0.10184 0.09084 31 1PZ -0.37588 0.28241 0.02595 0.18559 -0.09413 32 11 C 1S -0.05451 -0.04054 -0.00647 -0.02121 0.00159 33 1PX -0.02973 0.00074 0.06543 -0.14452 -0.02605 34 1PY -0.00367 0.04192 0.04858 -0.02682 -0.01821 35 1PZ 0.02437 0.02997 -0.05900 0.06618 0.08782 36 12 H 1S 0.01715 0.02951 0.04794 -0.09830 -0.04656 37 13 H 1S 0.04945 -0.01926 -0.17766 0.19359 0.09158 38 14 H 1S -0.01220 -0.02196 0.05759 -0.08527 -0.07761 39 15 S 1S 0.00995 0.00460 0.00954 0.01877 -0.04170 40 1PX 0.00655 0.00247 -0.00461 -0.00264 0.00445 41 1PY 0.00765 -0.02279 0.03802 0.05148 -0.07306 42 1PZ -0.00621 0.00371 0.00771 0.01325 -0.01848 43 1D 0 -0.00946 0.14868 0.05351 -0.14206 0.40697 44 1D+1 0.07677 0.14750 0.15420 -0.10007 0.52790 45 1D-1 0.05533 -0.31286 0.69258 0.54991 -0.11457 46 1D+2 0.12733 0.14186 0.35726 0.03346 0.53287 47 1D-2 0.09316 0.10541 0.09911 0.06380 -0.10124 48 16 O 1S -0.00203 -0.00369 -0.00408 -0.00725 0.01701 49 1PX 0.00123 -0.01816 0.02818 0.00123 0.06580 50 1PY 0.00305 0.04122 -0.07166 -0.05472 -0.00407 51 1PZ 0.02594 0.00649 0.04854 0.03109 0.00105 52 17 O 1S -0.00687 0.00301 -0.00762 -0.00918 0.01028 53 1PX -0.00023 -0.01106 0.00806 0.04557 -0.13467 54 1PY 0.03413 0.01164 0.05306 0.06483 -0.09861 55 1PZ 0.03960 0.00022 -0.04094 -0.02322 -0.07692 56 18 H 1S 0.04831 0.08157 0.05499 -0.01134 -0.00991 57 19 H 1S 0.62513 -0.10695 0.02273 -0.19570 -0.07221 51 52 53 54 55 V V V V V Eigenvalues -- 0.21045 0.21779 0.22272 0.22537 0.22653 1 1 C 1S -0.22839 -0.07759 0.25884 -0.18245 0.15112 2 1PX -0.03210 0.06298 0.14778 -0.39737 -0.17746 3 1PY 0.01798 -0.21436 0.15683 -0.04361 -0.16020 4 1PZ 0.00871 -0.02556 -0.04583 0.12834 0.05433 5 2 C 1S -0.24489 0.22635 -0.09341 -0.15822 0.02246 6 1PX 0.07110 0.13715 -0.17987 0.06563 0.03333 7 1PY -0.41641 0.09663 -0.07258 0.07407 0.29351 8 1PZ -0.02117 -0.04105 0.06106 -0.01997 -0.01093 9 3 C 1S 0.05215 0.00544 -0.12015 0.02419 0.14343 10 1PX 0.02124 -0.03723 -0.00993 0.14556 0.02811 11 1PY 0.16558 0.02264 -0.00164 0.06712 -0.14800 12 1PZ -0.01718 -0.00227 -0.00236 -0.05502 -0.00682 13 4 C 1S 0.16104 0.04543 -0.07033 -0.01250 -0.10550 14 1PX -0.01132 -0.00734 -0.04536 -0.13290 -0.06506 15 1PY -0.08451 0.00142 0.17532 0.14488 -0.17735 16 1PZ 0.00772 0.03616 0.05121 0.05964 0.00730 17 5 C 1S -0.25606 -0.04382 -0.04481 0.30853 -0.20310 18 1PX 0.14182 0.09565 -0.16280 0.02899 0.08467 19 1PY 0.19501 0.06214 0.16893 -0.00792 0.42072 20 1PZ -0.04724 -0.03975 0.05225 -0.00975 -0.01591 21 6 C 1S -0.00375 -0.29975 0.19937 0.00639 -0.07998 22 1PX -0.02928 -0.20681 0.07076 0.32540 0.10096 23 1PY 0.13084 0.14713 -0.21818 -0.03856 -0.29018 24 1PZ 0.01537 0.07474 -0.02697 -0.10903 -0.04147 25 7 H 1S 0.02524 0.03310 -0.00688 0.02670 -0.03081 26 8 H 1S 0.18690 0.05814 -0.34508 0.46667 0.08907 27 9 H 1S 0.51660 -0.25717 0.15223 0.03008 -0.24590 28 10 C 1S -0.03856 -0.01740 0.03033 0.02476 0.02799 29 1PX -0.07527 -0.01612 0.02532 -0.01623 0.00146 30 1PY 0.01437 -0.00157 -0.03036 -0.04509 0.02937 31 1PZ 0.04507 0.02712 -0.00379 0.03263 -0.00242 32 11 C 1S -0.06607 -0.00991 -0.01697 0.06377 0.08355 33 1PX -0.08694 0.04114 0.11607 -0.01332 -0.07191 34 1PY -0.04984 -0.35752 -0.30515 -0.24266 0.04302 35 1PZ 0.01176 -0.20563 -0.22975 -0.05665 0.10424 36 12 H 1S 0.39920 0.10576 0.15600 -0.20526 0.50152 37 13 H 1S 0.09138 0.42952 -0.29555 -0.23888 -0.17216 38 14 H 1S 0.02985 0.33693 0.35540 0.08791 -0.17865 39 15 S 1S -0.00072 0.00263 0.00052 0.00066 -0.00063 40 1PX -0.00003 -0.00091 -0.00021 -0.00006 0.00000 41 1PY 0.00245 0.00124 -0.00396 -0.00182 0.00262 42 1PZ 0.00004 0.00458 0.00513 0.00309 -0.00305 43 1D 0 0.00101 0.02311 0.02897 0.01677 -0.00603 44 1D+1 0.01038 0.01174 0.01796 0.01390 -0.00079 45 1D-1 0.03934 0.01051 -0.01071 0.00801 0.01070 46 1D+2 0.02569 0.03938 0.03186 0.02564 -0.00974 47 1D-2 -0.00782 0.01587 0.01091 0.00184 -0.00083 48 16 O 1S -0.00004 -0.00264 -0.00179 -0.00070 0.00143 49 1PX 0.00231 -0.00607 -0.00477 -0.00081 0.00428 50 1PY -0.00612 -0.00207 0.00106 -0.00192 -0.00098 51 1PZ 0.00222 0.00219 -0.00074 0.00101 0.00053 52 17 O 1S -0.00163 0.00086 0.00018 -0.00052 0.00094 53 1PX 0.00363 0.00271 -0.00970 -0.00563 0.00251 54 1PY -0.00457 0.00012 0.00060 -0.00277 -0.00134 55 1PZ -0.00759 -0.00052 -0.00369 -0.00736 0.00095 56 18 H 1S -0.02300 -0.35288 -0.28521 -0.26144 -0.03830 57 19 H 1S -0.03442 -0.02056 -0.01537 -0.04184 -0.00928 56 57 V V Eigenvalues -- 0.23839 0.24594 1 1 C 1S -0.00533 -0.00117 2 1PX 0.08224 -0.00131 3 1PY 0.03459 -0.00171 4 1PZ -0.02560 0.00028 5 2 C 1S 0.03832 0.00088 6 1PX -0.04078 0.00203 7 1PY -0.07323 0.00045 8 1PZ 0.01046 0.00079 9 3 C 1S -0.08952 0.00073 10 1PX -0.05539 -0.00267 11 1PY 0.07532 -0.00108 12 1PZ 0.03136 -0.00679 13 4 C 1S 0.03762 0.00044 14 1PX 0.15539 -0.00906 15 1PY 0.10973 -0.00205 16 1PZ -0.08638 0.00583 17 5 C 1S -0.06367 0.00386 18 1PX -0.03798 0.00140 19 1PY -0.08749 0.00345 20 1PZ 0.01689 -0.00120 21 6 C 1S 0.05554 -0.00249 22 1PX -0.07227 0.00269 23 1PY 0.02474 0.00037 24 1PZ 0.02325 -0.00067 25 7 H 1S 0.03834 0.02168 26 8 H 1S -0.06744 0.00206 27 9 H 1S 0.03339 -0.00219 28 10 C 1S -0.04870 -0.03481 29 1PX 0.00619 0.03750 30 1PY -0.02733 0.00127 31 1PZ -0.01500 0.04512 32 11 C 1S 0.54441 -0.03095 33 1PX -0.11010 0.01350 34 1PY -0.16911 -0.01221 35 1PZ 0.22410 -0.00188 36 12 H 1S -0.00931 -0.00058 37 13 H 1S 0.02074 0.00014 38 14 H 1S -0.49581 0.03038 39 15 S 1S 0.00058 -0.07848 40 1PX 0.00160 0.23402 41 1PY 0.01333 0.09148 42 1PZ -0.01137 -0.09423 43 1D 0 -0.00314 -0.03577 44 1D+1 0.01414 0.65594 45 1D-1 0.02878 0.12779 46 1D+2 -0.02942 -0.55079 47 1D-2 0.01315 0.02146 48 16 O 1S 0.00606 0.14210 49 1PX 0.01729 0.30357 50 1PY -0.00225 0.07813 51 1PZ 0.00119 -0.16539 52 17 O 1S -0.00163 -0.02201 53 1PX 0.00862 0.08513 54 1PY 0.00147 0.09314 55 1PZ 0.00800 0.01467 56 18 H 1S -0.49703 0.01075 57 19 H 1S 0.05442 -0.00270 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10388 2 1PX 0.06501 1.05556 3 1PY 0.01970 0.02627 0.98925 4 1PZ -0.02090 -0.00416 -0.01095 1.03939 5 2 C 1S 0.29605 -0.36263 0.31625 0.12635 1.10602 6 1PX 0.34913 -0.22050 0.34832 0.30993 0.01242 7 1PY -0.32856 0.34638 -0.21150 -0.12167 0.06726 8 1PZ -0.11469 0.30415 -0.12594 0.61481 -0.00800 9 3 C 1S -0.00161 0.01570 -0.00315 -0.00873 0.29344 10 1PX -0.00283 0.01099 -0.00922 -0.01376 0.42975 11 1PY -0.00011 0.01668 0.00460 -0.00944 0.14751 12 1PZ 0.00297 -0.01955 0.00518 -0.03703 -0.15400 13 4 C 1S -0.02406 0.01306 0.00862 -0.00684 -0.00600 14 1PX -0.01487 -0.02674 0.01512 -0.09990 -0.00368 15 1PY -0.00275 0.00850 -0.01890 -0.00039 -0.00490 16 1PZ 0.00717 -0.09209 0.00211 -0.26918 -0.00496 17 5 C 1S 0.00143 0.00877 0.00442 -0.00249 -0.02372 18 1PX -0.00390 0.00967 0.02293 -0.00991 -0.00414 19 1PY -0.01145 -0.00659 0.01705 0.00384 -0.01659 20 1PZ 0.00138 -0.01239 -0.00555 -0.01965 -0.00038 21 6 C 1S 0.28509 -0.09657 -0.47893 0.02166 0.00160 22 1PX 0.08405 0.12213 -0.14461 0.15547 0.00787 23 1PY 0.48162 -0.13580 -0.62477 0.01502 -0.00575 24 1PZ -0.01555 0.15491 0.01529 0.55354 0.00116 25 7 H 1S 0.00252 -0.00277 0.00042 0.00138 -0.01285 26 8 H 1S 0.57200 0.71864 0.26002 -0.22773 -0.01878 27 9 H 1S -0.01653 0.01453 -0.01086 -0.00585 0.56897 28 10 C 1S 0.02563 -0.02639 0.02389 0.02154 -0.02450 29 1PX 0.02593 -0.03597 0.02628 -0.02417 -0.01080 30 1PY -0.02132 0.02165 -0.02100 -0.02512 0.00499 31 1PZ -0.00900 -0.00025 -0.00759 -0.03645 0.01888 32 11 C 1S 0.00435 -0.00150 0.00136 0.00270 0.02143 33 1PX 0.00623 0.00175 -0.00227 0.00887 0.03402 34 1PY 0.00515 -0.00292 -0.00080 0.00064 0.01457 35 1PZ -0.00447 0.01304 -0.00204 0.02785 -0.00382 36 12 H 1S 0.04513 -0.01441 -0.06407 0.00195 0.00994 37 13 H 1S -0.01910 0.00568 0.02222 -0.00241 0.04302 38 14 H 1S -0.00161 0.01180 0.00016 0.03255 0.00348 39 15 S 1S -0.00065 -0.00082 -0.00009 -0.00469 0.00402 40 1PX -0.00100 -0.01714 0.00117 -0.05623 0.00158 41 1PY 0.00181 0.02175 -0.00144 0.07768 -0.00594 42 1PZ 0.00099 -0.02685 0.00431 -0.07499 -0.00627 43 1D 0 -0.00030 0.00503 -0.00076 0.01337 0.00235 44 1D+1 0.00026 -0.00388 0.00085 -0.01020 -0.00056 45 1D-1 -0.00013 -0.00133 0.00006 -0.00543 0.00109 46 1D+2 -0.00096 -0.00220 -0.00073 -0.01184 0.00314 47 1D-2 0.00001 0.00582 -0.00081 0.01847 -0.00165 48 16 O 1S -0.00013 0.00062 -0.00032 0.00104 0.00029 49 1PX 0.00002 0.01217 -0.00193 0.03569 0.00087 50 1PY -0.00165 -0.01069 0.00007 -0.04121 0.00543 51 1PZ -0.00022 0.01198 -0.00155 0.03480 0.00292 52 17 O 1S -0.00085 -0.00327 -0.00012 -0.01669 0.00852 53 1PX -0.00680 0.00749 -0.00637 -0.00572 0.02734 54 1PY 0.00275 -0.00619 0.00301 -0.00767 -0.00555 55 1PZ -0.00315 0.00699 -0.00302 0.00358 0.02085 56 18 H 1S -0.00134 0.00050 -0.00126 -0.00267 -0.00581 57 19 H 1S -0.00576 0.00641 -0.00542 -0.00536 0.03087 6 7 8 9 10 6 1PX 0.97365 7 1PY 0.00957 1.05857 8 1PZ 0.00819 -0.00233 0.97376 9 3 C 1S -0.44213 -0.16404 0.15673 1.09776 10 1PX -0.44804 -0.21702 0.34064 -0.00408 0.97642 11 1PY -0.20921 0.02656 0.07945 0.00193 0.01008 12 1PZ 0.36211 0.07745 0.49034 0.02077 0.02238 13 4 C 1S 0.01298 0.01320 -0.00384 0.30328 -0.09881 14 1PX 0.00386 -0.01261 -0.00203 0.08415 0.13530 15 1PY 0.01610 0.01365 -0.00497 0.48541 -0.15094 16 1PZ 0.00562 0.00462 -0.00115 -0.00736 0.15608 17 5 C 1S 0.00290 0.01612 0.00212 -0.00987 0.00234 18 1PX -0.05304 0.00544 -0.09587 0.01307 0.00202 19 1PY 0.00970 0.00805 0.00912 -0.02161 0.01968 20 1PZ -0.08561 -0.00114 -0.29371 -0.00439 0.00526 21 6 C 1S 0.00113 0.01003 0.00007 -0.02410 -0.01332 22 1PX 0.00707 0.01071 0.00340 0.00658 -0.03331 23 1PY -0.01834 0.01671 0.00423 -0.01248 -0.01527 24 1PZ -0.00303 -0.00207 0.01426 -0.00966 -0.08692 25 7 H 1S 0.01753 0.00851 0.01994 -0.01568 0.02257 26 8 H 1S -0.00940 0.01520 0.00168 0.04677 0.05715 27 9 H 1S 0.13814 0.78694 -0.04413 -0.01556 -0.02771 28 10 C 1S 0.01482 -0.01169 -0.02040 0.26179 -0.33654 29 1PX 0.00989 0.00937 0.02693 0.35318 -0.26265 30 1PY -0.01840 -0.00540 0.03420 -0.33226 0.38955 31 1PZ -0.01479 -0.00029 0.00938 -0.07605 0.12689 32 11 C 1S -0.03054 -0.01343 0.00768 -0.01194 0.00495 33 1PX -0.04649 -0.01859 0.01816 -0.01992 0.00985 34 1PY -0.01926 -0.00647 0.00352 -0.02155 -0.00609 35 1PZ 0.00577 0.00325 -0.00154 -0.00450 -0.00656 36 12 H 1S -0.00251 -0.00515 -0.00099 0.04441 -0.01326 37 13 H 1S 0.04407 -0.04168 -0.01211 0.00638 0.00608 38 14 H 1S -0.00402 -0.00190 0.00122 -0.00889 -0.01405 39 15 S 1S -0.00176 -0.00156 0.01045 -0.00017 -0.00059 40 1PX -0.00387 -0.00296 0.00048 -0.01691 0.03868 41 1PY 0.00457 0.00006 -0.01670 0.00425 -0.05822 42 1PZ 0.00196 -0.00140 -0.01544 -0.00810 0.03813 43 1D 0 -0.00052 0.00039 0.00686 0.00415 -0.00742 44 1D+1 0.00108 -0.00006 0.00093 0.00131 0.00294 45 1D-1 -0.00070 -0.00024 0.00378 0.00068 0.00333 46 1D+2 -0.00251 -0.00112 0.00746 -0.00976 0.01726 47 1D-2 0.00024 -0.00028 -0.00552 -0.00538 -0.00778 48 16 O 1S -0.00066 -0.00025 -0.00021 -0.00234 0.00118 49 1PX -0.00138 0.00057 -0.00130 0.00052 -0.01582 50 1PY -0.00260 -0.00083 0.01653 -0.00495 0.03036 51 1PZ -0.00023 0.00064 0.00842 0.00669 -0.02094 52 17 O 1S -0.00566 -0.00098 0.02101 0.00450 0.01127 53 1PX -0.01059 -0.00814 0.07368 -0.03711 0.02148 54 1PY 0.00204 0.00245 -0.01750 0.02718 -0.01118 55 1PZ -0.01152 -0.00292 0.05069 0.00444 0.00331 56 18 H 1S 0.00859 0.00427 -0.00176 0.04454 -0.01240 57 19 H 1S -0.05142 -0.00933 -0.03636 -0.01651 0.02511 11 12 13 14 15 11 1PY 0.98525 12 1PZ 0.00892 1.07599 13 4 C 1S -0.47501 0.03738 1.08188 14 1PX -0.11739 0.17809 -0.00214 0.92971 15 1PY -0.60037 0.04933 -0.00395 -0.00415 0.93310 16 1PZ 0.03354 0.58106 0.00680 -0.01259 0.00220 17 5 C 1S 0.01185 -0.00044 0.28794 0.34640 -0.30206 18 1PX -0.01946 0.00777 -0.34915 -0.23319 0.33814 19 1PY 0.02102 -0.00969 0.31810 0.33933 -0.20287 20 1PZ 0.01021 0.02369 0.13366 0.29668 -0.13345 21 6 C 1S 0.00829 0.00492 -0.00172 -0.00200 0.00128 22 1PX -0.01390 -0.08968 0.01526 0.01107 -0.01985 23 1PY -0.00842 0.01655 -0.00386 0.00674 0.00706 24 1PZ -0.00086 -0.27754 -0.00650 0.00699 0.00562 25 7 H 1S -0.01683 -0.01724 0.03887 0.01657 0.05078 26 8 H 1S 0.02037 -0.02162 0.00728 0.00610 0.00147 27 9 H 1S -0.00202 0.00966 0.04423 0.00815 0.05961 28 10 C 1S 0.29937 0.06089 -0.00689 -0.00495 -0.00994 29 1PX 0.39398 0.19731 -0.01949 0.01704 -0.04001 30 1PY -0.24867 -0.05378 0.01162 0.02657 0.01031 31 1PZ -0.06551 0.17123 -0.01169 0.00336 -0.01296 32 11 C 1S 0.01985 -0.00422 0.28361 -0.43073 -0.16317 33 1PX 0.02725 -0.01798 0.43540 -0.42425 -0.25829 34 1PY 0.03156 0.00381 0.19290 -0.28139 0.00680 35 1PZ -0.01373 -0.04803 -0.15467 0.28772 0.05847 36 12 H 1S -0.05770 0.00734 -0.01406 -0.02057 0.00405 37 13 H 1S -0.00220 -0.00253 0.04684 0.04649 -0.04109 38 14 H 1S 0.00675 -0.05298 -0.00407 0.01614 0.00946 39 15 S 1S 0.00249 0.00492 -0.00529 0.01408 -0.00550 40 1PX -0.00436 0.07165 0.00439 -0.00895 0.00674 41 1PY -0.01987 -0.13523 0.01374 -0.02486 0.01026 42 1PZ 0.01430 0.10782 -0.00555 0.00892 0.01193 43 1D 0 0.00168 -0.01504 -0.00202 0.00417 -0.00392 44 1D+1 0.00630 0.01769 -0.00454 0.00357 0.00154 45 1D-1 0.00297 0.00907 -0.00078 0.00437 -0.00327 46 1D+2 -0.00494 0.01623 0.00222 -0.00799 -0.00096 47 1D-2 -0.01154 -0.03581 0.00468 -0.00408 0.00333 48 16 O 1S -0.00374 -0.00421 0.00403 -0.00703 0.00052 49 1PX -0.00999 -0.05261 0.01246 -0.01500 -0.00455 50 1PY 0.00502 0.06408 -0.00831 0.00915 -0.00520 51 1PZ -0.00052 -0.04633 -0.00276 0.01073 -0.00852 52 17 O 1S 0.01613 0.04213 -0.00843 0.00985 -0.00897 53 1PX -0.03019 -0.02041 -0.01799 0.02501 -0.01738 54 1PY 0.02792 0.03150 0.00832 -0.00899 0.00031 55 1PZ 0.00925 0.00517 -0.01328 0.01793 -0.02319 56 18 H 1S -0.05756 0.00858 -0.00830 0.01273 -0.01148 57 19 H 1S -0.02425 0.01010 -0.00073 -0.01730 0.00348 16 17 18 19 20 16 1PZ 0.91973 17 5 C 1S -0.14045 1.11167 18 1PX 0.30043 -0.01884 0.99551 19 1PY -0.14787 -0.06285 0.01525 1.07445 20 1PZ 0.46731 0.00124 0.02128 -0.00426 1.04484 21 6 C 1S 0.00321 0.29766 0.43907 0.17531 -0.14368 22 1PX -0.00297 -0.45102 -0.42853 -0.22938 0.38047 23 1PY -0.00287 -0.15478 -0.22797 0.02456 0.05606 24 1PZ 0.01879 0.14427 0.38102 0.05444 0.59933 25 7 H 1S 0.02843 -0.00757 0.00864 -0.00958 -0.00271 26 8 H 1S -0.00311 0.04275 0.05447 0.02239 -0.01841 27 9 H 1S -0.00352 0.00903 0.00084 0.00414 -0.00055 28 10 C 1S -0.01906 0.02078 -0.02435 0.02351 0.00340 29 1PX 0.02855 0.03117 -0.02799 0.03493 0.03392 30 1PY 0.02856 -0.02373 0.02785 -0.02247 -0.00134 31 1PZ 0.00032 0.00027 0.00306 0.00062 0.00987 32 11 C 1S 0.10535 -0.02137 0.01645 0.00502 -0.00655 33 1PX 0.33415 -0.02502 0.01360 -0.02313 -0.01396 34 1PY 0.02449 0.01559 0.00688 -0.00569 -0.00377 35 1PZ 0.23130 0.01204 -0.02501 0.00974 -0.02851 36 12 H 1S 0.00723 0.56803 -0.14655 -0.78508 0.02903 37 13 H 1S -0.02069 -0.01926 -0.01726 -0.00965 0.00677 38 14 H 1S 0.03797 0.03791 -0.05096 0.02795 -0.03183 39 15 S 1S 0.02902 0.00426 -0.00185 0.00335 0.01252 40 1PX -0.02135 0.01381 0.00764 0.00784 0.07168 41 1PY -0.01624 -0.01593 -0.00583 -0.01271 -0.08093 42 1PZ -0.03589 0.02046 0.00659 0.01225 0.09682 43 1D 0 0.01313 -0.00199 -0.00311 -0.00097 -0.01715 44 1D+1 -0.00541 0.00433 -0.00031 0.00301 0.01444 45 1D-1 0.01141 0.00062 0.00011 0.00087 0.00397 46 1D+2 -0.00466 0.00177 0.00262 0.00067 0.01158 47 1D-2 0.00029 -0.00488 -0.00102 -0.00389 -0.02123 48 16 O 1S -0.00424 -0.00098 0.00098 -0.00096 -0.00174 49 1PX 0.00958 -0.01082 -0.00173 -0.00755 -0.04614 50 1PY 0.00367 0.00779 0.00419 0.00621 0.04215 51 1PZ 0.03484 -0.00779 -0.00465 -0.00421 -0.04064 52 17 O 1S 0.01768 0.00387 -0.00114 0.00460 0.01173 53 1PX 0.06873 0.00215 -0.00035 0.00321 0.00548 54 1PY -0.02078 0.00273 0.00028 0.00036 0.01023 55 1PZ 0.06341 0.00098 -0.00462 0.00369 -0.00991 56 18 H 1S -0.00237 -0.01779 0.01269 -0.01495 0.00022 57 19 H 1S -0.05351 0.00025 0.00035 0.00020 -0.00003 21 22 23 24 25 21 6 C 1S 1.10515 22 1PX 0.05115 1.01443 23 1PY -0.04308 -0.04103 1.00665 24 1PZ -0.01928 -0.01712 0.01529 0.97021 25 7 H 1S -0.00136 -0.00464 0.00129 -0.01826 0.85429 26 8 H 1S -0.01751 -0.00063 -0.01930 0.00070 -0.00214 27 9 H 1S 0.04502 0.01061 0.06448 0.00083 0.02028 28 10 C 1S 0.00417 0.00172 -0.00061 0.01181 0.55313 29 1PX 0.00561 -0.00777 0.00200 -0.02076 0.10096 30 1PY -0.00708 -0.00422 -0.00187 -0.02115 0.71348 31 1PZ -0.00139 0.00076 0.00020 -0.00184 -0.36861 32 11 C 1S 0.02508 -0.03152 -0.01077 0.02088 0.00517 33 1PX 0.03019 -0.05058 -0.01478 -0.02338 0.00047 34 1PY 0.00726 -0.00804 -0.00337 0.02092 0.00177 35 1PZ -0.01267 0.00153 0.00625 -0.05661 0.00164 36 12 H 1S -0.01572 0.01531 0.00084 -0.00229 0.00772 37 13 H 1S 0.57041 0.57297 -0.51874 -0.20491 -0.00072 38 14 H 1S -0.00543 0.00544 0.00213 -0.01039 -0.00291 39 15 S 1S -0.00059 -0.00282 0.00029 -0.01283 0.01025 40 1PX -0.00278 0.00562 0.00026 0.00305 0.03052 41 1PY 0.00294 -0.00103 -0.00114 0.01563 0.05892 42 1PZ -0.00450 0.01350 0.00072 0.01429 0.04461 43 1D 0 0.00058 -0.00313 0.00007 -0.00628 -0.01569 44 1D+1 -0.00079 0.00168 0.00033 0.00043 0.00587 45 1D-1 -0.00003 -0.00147 0.00008 -0.00527 0.00039 46 1D+2 -0.00033 -0.00036 -0.00005 -0.00114 -0.00258 47 1D-2 0.00057 -0.00051 -0.00042 0.00278 0.02036 48 16 O 1S 0.00025 -0.00023 -0.00016 0.00136 0.00186 49 1PX 0.00246 -0.00475 -0.00081 0.00007 -0.01259 50 1PY -0.00151 -0.00047 0.00062 -0.00987 -0.02558 51 1PZ 0.00170 -0.00712 -0.00012 -0.01290 -0.01936 52 17 O 1S -0.00026 -0.00343 0.00031 -0.01221 -0.01031 53 1PX -0.00121 -0.01481 0.00038 -0.04525 -0.00264 54 1PY 0.00031 0.00569 0.00005 0.01530 0.01584 55 1PZ 0.00069 -0.01339 0.00040 -0.03568 -0.00376 56 18 H 1S 0.00458 -0.00655 -0.00023 0.00034 0.00309 57 19 H 1S -0.00189 0.01156 -0.00236 0.03262 -0.01854 26 27 28 29 30 26 8 H 1S 0.84984 27 9 H 1S -0.01350 0.85710 28 10 C 1S -0.00826 -0.01435 1.13060 29 1PX -0.00656 -0.00945 0.04716 0.80756 30 1PY 0.00913 0.01519 0.08247 -0.06610 0.98825 31 1PZ 0.00432 0.00235 0.06682 -0.15843 -0.10423 32 11 C 1S 0.00573 -0.00861 -0.02159 0.01394 0.01762 33 1PX 0.00863 -0.01129 0.01574 -0.06659 -0.02156 34 1PY 0.00194 -0.00748 -0.01986 0.02161 0.01484 35 1PZ -0.00095 0.00417 0.02553 -0.06949 -0.04743 36 12 H 1S -0.01221 0.00965 -0.00701 -0.01178 0.00746 37 13 H 1S -0.01246 -0.01367 0.00611 0.00795 -0.00521 38 14 H 1S 0.00035 -0.00099 0.00609 -0.01322 -0.01736 39 15 S 1S 0.00069 -0.00023 0.03459 -0.07759 -0.03169 40 1PX 0.00050 -0.00152 0.00490 0.01907 0.02754 41 1PY -0.00156 0.00182 0.02702 0.05422 0.05123 42 1PZ -0.00189 -0.00339 -0.01894 0.08021 0.05910 43 1D 0 0.00049 0.00053 0.00827 -0.04322 -0.02906 44 1D+1 -0.00033 -0.00062 0.00162 -0.00572 -0.00206 45 1D-1 0.00033 -0.00021 0.00360 -0.01739 -0.01039 46 1D+2 0.00091 0.00000 0.00209 -0.01552 -0.00635 47 1D-2 -0.00015 0.00077 -0.00097 0.03945 0.02744 48 16 O 1S 0.00019 0.00018 -0.00107 0.00856 0.00510 49 1PX 0.00053 0.00138 -0.00477 0.01079 -0.00122 50 1PY 0.00137 -0.00046 0.00548 -0.06118 -0.04159 51 1PZ 0.00065 0.00114 0.01262 -0.05452 -0.03571 52 17 O 1S 0.00165 -0.00004 0.04320 -0.18776 -0.10201 53 1PX 0.00586 0.00372 0.20567 -0.38733 -0.24306 54 1PY -0.00191 -0.00233 0.04007 -0.09165 0.04063 55 1PZ 0.00427 0.00166 0.16741 -0.42804 -0.21552 56 18 H 1S 0.00011 0.00831 0.00781 -0.00456 -0.00445 57 19 H 1S 0.00606 0.00525 0.55109 -0.32740 0.00138 31 32 33 34 35 31 1PZ 0.98406 32 11 C 1S 0.01142 1.14050 33 1PX -0.04219 -0.06962 1.06450 34 1PY 0.02223 -0.00686 -0.04582 1.14612 35 1PZ -0.07114 -0.01322 0.02972 0.01672 1.15242 36 12 H 1S -0.00097 -0.01242 -0.01211 -0.00922 0.00268 37 13 H 1S -0.00080 -0.00758 -0.01095 -0.00337 0.00560 38 14 H 1S -0.00300 0.54967 -0.35041 0.35050 0.63889 39 15 S 1S -0.06243 0.02004 -0.06248 0.03761 -0.06699 40 1PX 0.00930 0.11579 -0.23889 0.14786 -0.30518 41 1PY 0.02676 -0.10121 0.25013 -0.11197 0.30111 42 1PZ 0.02540 0.13263 -0.31940 0.18057 -0.32935 43 1D 0 -0.02733 -0.01771 0.04156 -0.02038 0.06264 44 1D+1 -0.01242 0.02672 -0.05916 0.03602 -0.05103 45 1D-1 -0.01545 -0.00510 0.00478 0.00019 -0.00179 46 1D+2 -0.00726 0.02194 -0.03930 0.03325 -0.05819 47 1D-2 0.02711 -0.03189 0.07351 -0.03674 0.08733 48 16 O 1S 0.00913 -0.00008 0.00529 -0.00012 -0.00581 49 1PX 0.01877 -0.05785 0.13102 -0.07287 0.12796 50 1PY -0.03863 0.04948 -0.11056 0.05178 -0.14272 51 1PZ -0.03271 -0.06136 0.12268 -0.07435 0.13867 52 17 O 1S -0.13281 0.00564 -0.02362 0.00784 -0.03469 53 1PX -0.33711 -0.00910 0.01436 0.00017 0.01225 54 1PY -0.06440 0.03298 -0.06421 0.04005 -0.06222 55 1PZ -0.24103 -0.02144 0.03742 -0.01870 0.02087 56 18 H 1S -0.00149 0.55432 -0.09955 -0.80206 -0.07819 57 19 H 1S 0.74438 0.00412 -0.00403 0.00971 -0.00400 36 37 38 39 40 36 12 H 1S 0.84556 37 13 H 1S -0.01396 0.85753 38 14 H 1S 0.00459 0.00695 0.83083 39 15 S 1S -0.00022 0.00095 0.00574 1.89847 40 1PX 0.00242 0.00312 -0.00498 0.08894 0.78567 41 1PY 0.00074 -0.00402 0.02025 -0.08148 -0.08186 42 1PZ 0.00308 0.00558 0.02427 -0.24902 0.07414 43 1D 0 -0.00072 -0.00069 0.01039 0.06413 0.02313 44 1D+1 0.00027 0.00105 0.01042 0.03958 0.12023 45 1D-1 -0.00049 0.00024 -0.00561 0.01814 0.01126 46 1D+2 0.00018 0.00007 -0.00274 -0.05956 -0.09787 47 1D-2 0.00046 -0.00111 0.00302 -0.07419 -0.03504 48 16 O 1S 0.00013 -0.00036 -0.00182 0.07705 -0.31302 49 1PX -0.00102 -0.00300 -0.00765 0.19984 -0.38816 50 1PY -0.00048 0.00183 -0.01300 0.06905 -0.16090 51 1PZ -0.00175 -0.00199 -0.00048 -0.03715 0.51300 52 17 O 1S -0.00164 0.00075 -0.00640 0.00437 0.10823 53 1PX -0.00208 -0.00038 -0.00529 -0.11576 0.11438 54 1PY 0.00045 0.00083 0.00974 -0.10732 -0.36932 55 1PZ -0.00368 -0.00051 -0.01449 0.00622 -0.06974 56 18 H 1S 0.02055 -0.00351 0.01542 -0.00017 -0.00690 57 19 H 1S 0.00047 -0.00015 0.02201 -0.00523 0.00339 41 42 43 44 45 41 1PY 0.82594 42 1PZ -0.05602 0.99632 43 1D 0 -0.01551 -0.03826 0.06880 44 1D+1 -0.02276 -0.09101 -0.01333 0.06702 45 1D-1 0.06676 -0.01741 -0.00026 0.02022 0.01948 46 1D+2 -0.01600 0.08601 -0.04077 -0.02492 -0.00366 47 1D-2 0.02846 0.04122 -0.05120 -0.02009 -0.02271 48 16 O 1S -0.04819 0.19012 -0.01799 -0.05887 -0.01202 49 1PX -0.08536 0.60534 0.05915 -0.25781 -0.09151 50 1PY 0.54851 0.15354 0.04480 -0.04856 0.09778 51 1PZ 0.09227 0.11523 0.28097 -0.04144 -0.00629 52 17 O 1S 0.22056 0.07279 -0.04415 -0.00685 -0.01161 53 1PX -0.32503 -0.10393 0.01401 -0.06877 -0.04162 54 1PY -0.49878 -0.25475 0.15272 -0.01909 -0.02366 55 1PZ -0.00914 0.28680 0.02028 0.12032 0.10324 56 18 H 1S -0.00283 -0.01366 -0.00174 -0.00447 -0.00258 57 19 H 1S 0.02253 -0.03398 -0.00157 -0.01487 -0.01026 46 47 48 49 50 46 1D+2 0.07269 47 1D-2 0.00624 0.13332 48 16 O 1S 0.05004 0.03194 1.87627 49 1PX 0.06718 0.12468 -0.23506 1.43051 50 1PY 0.13746 -0.31427 -0.05006 -0.08361 1.62490 51 1PZ -0.23242 -0.13998 0.13127 0.11557 0.01441 52 17 O 1S -0.01151 0.06021 0.02314 0.01258 -0.09318 53 1PX 0.15810 -0.01245 0.03876 0.08014 0.14247 54 1PY -0.04124 -0.27300 -0.04940 0.03321 0.15727 55 1PZ -0.04637 -0.03674 -0.04897 -0.13330 -0.06670 56 18 H 1S -0.00651 0.00215 0.00130 0.00804 0.00163 57 19 H 1S 0.00418 0.01089 0.00680 0.02303 -0.00421 51 52 53 54 55 51 1PZ 1.66335 52 17 O 1S -0.06564 1.90298 53 1PX -0.03462 -0.05030 1.56485 54 1PY 0.15596 0.12185 -0.20060 1.54643 55 1PZ -0.04161 -0.10404 -0.22411 -0.01987 1.68200 56 18 H 1S 0.00620 0.00288 -0.00228 -0.01874 0.00611 57 19 H 1S 0.00555 0.00842 0.01488 0.00094 -0.04538 56 57 56 18 H 1S 0.84214 57 19 H 1S 0.00096 0.86692 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10388 2 1PX 0.00000 1.05556 3 1PY 0.00000 0.00000 0.98925 4 1PZ 0.00000 0.00000 0.00000 1.03939 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10602 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.97365 7 1PY 0.00000 1.05857 8 1PZ 0.00000 0.00000 0.97376 9 3 C 1S 0.00000 0.00000 0.00000 1.09776 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97642 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.98525 12 1PZ 0.00000 1.07599 13 4 C 1S 0.00000 0.00000 1.08188 14 1PX 0.00000 0.00000 0.00000 0.92971 15 1PY 0.00000 0.00000 0.00000 0.00000 0.93310 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.91973 17 5 C 1S 0.00000 1.11167 18 1PX 0.00000 0.00000 0.99551 19 1PY 0.00000 0.00000 0.00000 1.07445 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04484 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 1.10515 22 1PX 0.00000 1.01443 23 1PY 0.00000 0.00000 1.00665 24 1PZ 0.00000 0.00000 0.00000 0.97021 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85429 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 8 H 1S 0.84984 27 9 H 1S 0.00000 0.85710 28 10 C 1S 0.00000 0.00000 1.13060 29 1PX 0.00000 0.00000 0.00000 0.80756 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98825 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 1PZ 0.98406 32 11 C 1S 0.00000 1.14050 33 1PX 0.00000 0.00000 1.06450 34 1PY 0.00000 0.00000 0.00000 1.14612 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.15242 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 0.84556 37 13 H 1S 0.00000 0.85753 38 14 H 1S 0.00000 0.00000 0.83083 39 15 S 1S 0.00000 0.00000 0.00000 1.89847 40 1PX 0.00000 0.00000 0.00000 0.00000 0.78567 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 0.82594 42 1PZ 0.00000 0.99632 43 1D 0 0.00000 0.00000 0.06880 44 1D+1 0.00000 0.00000 0.00000 0.06702 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.01948 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 0.07269 47 1D-2 0.00000 0.13332 48 16 O 1S 0.00000 0.00000 1.87627 49 1PX 0.00000 0.00000 0.00000 1.43051 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62490 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 1.66335 52 17 O 1S 0.00000 1.90298 53 1PX 0.00000 0.00000 1.56485 54 1PY 0.00000 0.00000 0.00000 1.54643 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.68200 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 0.84214 57 19 H 1S 0.00000 0.86692 Gross orbital populations: 1 1 1 C 1S 1.10388 2 1PX 1.05556 3 1PY 0.98925 4 1PZ 1.03939 5 2 C 1S 1.10602 6 1PX 0.97365 7 1PY 1.05857 8 1PZ 0.97376 9 3 C 1S 1.09776 10 1PX 0.97642 11 1PY 0.98525 12 1PZ 1.07599 13 4 C 1S 1.08188 14 1PX 0.92971 15 1PY 0.93310 16 1PZ 0.91973 17 5 C 1S 1.11167 18 1PX 0.99551 19 1PY 1.07445 20 1PZ 1.04484 21 6 C 1S 1.10515 22 1PX 1.01443 23 1PY 1.00665 24 1PZ 0.97021 25 7 H 1S 0.85429 26 8 H 1S 0.84984 27 9 H 1S 0.85710 28 10 C 1S 1.13060 29 1PX 0.80756 30 1PY 0.98825 31 1PZ 0.98406 32 11 C 1S 1.14050 33 1PX 1.06450 34 1PY 1.14612 35 1PZ 1.15242 36 12 H 1S 0.84556 37 13 H 1S 0.85753 38 14 H 1S 0.83083 39 15 S 1S 1.89847 40 1PX 0.78567 41 1PY 0.82594 42 1PZ 0.99632 43 1D 0 0.06880 44 1D+1 0.06702 45 1D-1 0.01948 46 1D+2 0.07269 47 1D-2 0.13332 48 16 O 1S 1.87627 49 1PX 1.43051 50 1PY 1.62490 51 1PZ 1.66335 52 17 O 1S 1.90298 53 1PX 1.56485 54 1PY 1.54643 55 1PZ 1.68200 56 18 H 1S 0.84214 57 19 H 1S 0.86692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.188072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.135414 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.864410 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.226469 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096439 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.854286 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857098 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.910460 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.503536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845560 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857533 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.830832 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.867690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.595036 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.696269 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842139 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 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 0.866919 Mulliken charges: 1 1 C -0.188072 2 C -0.112000 3 C -0.135414 4 C 0.135590 5 C -0.226469 6 C -0.096439 7 H 0.145714 8 H 0.150163 9 H 0.142902 10 C 0.089540 11 C -0.503536 12 H 0.154440 13 H 0.142467 14 H 0.169168 15 S 1.132310 16 O -0.595036 17 O -0.696269 18 H 0.157861 19 H 0.133081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037909 2 C 0.030901 3 C -0.135414 4 C 0.135590 5 C -0.072029 6 C 0.046028 10 C 0.368335 11 C -0.176507 15 S 1.132310 16 O -0.595036 17 O -0.696269 APT charges: 1 1 C -0.188072 2 C -0.112000 3 C -0.135414 4 C 0.135590 5 C -0.226469 6 C -0.096439 7 H 0.145714 8 H 0.150163 9 H 0.142902 10 C 0.089540 11 C -0.503536 12 H 0.154440 13 H 0.142467 14 H 0.169168 15 S 1.132310 16 O -0.595036 17 O -0.696269 18 H 0.157861 19 H 0.133081 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037909 2 C 0.030901 3 C -0.135414 4 C 0.135590 5 C -0.072029 6 C 0.046028 10 C 0.368335 11 C -0.176507 15 S 1.132310 16 O -0.595036 17 O -0.696269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6917 Y= -0.1677 Z= -1.1073 Tot= 2.9154 N-N= 3.345910782982D+02 E-N=-5.982568936887D+02 KE=-3.404160989577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.157434 -0.870599 2 O -1.101118 -1.110576 3 O -1.017958 -0.987314 4 O -0.986345 -0.999657 5 O -0.955669 -0.829897 6 O -0.901314 -0.885477 7 O -0.848360 -0.856955 8 O -0.786680 -0.705524 9 O -0.776819 -0.741541 10 O -0.719374 -0.700300 11 O -0.632989 -0.614925 12 O -0.603629 -0.557874 13 O -0.595455 -0.485782 14 O -0.581541 -0.598828 15 O -0.544126 -0.491499 16 O -0.531071 -0.485061 17 O -0.523941 -0.495778 18 O -0.519481 -0.464504 19 O -0.508237 -0.467253 20 O -0.498313 -0.376345 21 O -0.478502 -0.439595 22 O -0.461264 -0.409889 23 O -0.447577 -0.387308 24 O -0.443673 -0.441709 25 O -0.401652 -0.272131 26 O -0.384954 -0.286695 27 O -0.372328 -0.366252 28 O -0.356352 -0.385350 29 O -0.301990 -0.306186 30 V -0.043836 -0.218288 31 V -0.026385 -0.181087 32 V 0.006278 -0.251237 33 V 0.021764 -0.242460 34 V 0.026974 -0.136147 35 V 0.084408 -0.173856 36 V 0.098802 -0.196313 37 V 0.134252 -0.207623 38 V 0.150627 -0.201000 39 V 0.167031 -0.240567 40 V 0.173085 -0.195017 41 V 0.176930 -0.195173 42 V 0.180590 -0.207058 43 V 0.185372 -0.171974 44 V 0.186458 -0.125635 45 V 0.192468 -0.107957 46 V 0.197527 -0.241412 47 V 0.199459 -0.221325 48 V 0.203597 -0.159364 49 V 0.204838 -0.194582 50 V 0.207087 -0.131526 51 V 0.210450 -0.245319 52 V 0.217791 -0.241310 53 V 0.222716 -0.229509 54 V 0.225374 -0.216024 55 V 0.226531 -0.212322 56 V 0.238390 -0.257387 57 V 0.245937 -0.017707 Total kinetic energy from orbitals=-3.404160989577D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.047 7.197 102.602 5.361 -5.066 45.698 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026348 0.000103561 0.000008643 2 6 0.000042460 -0.000021715 -0.000015121 3 6 -0.000049609 -0.000036153 0.000010052 4 6 -0.000072150 0.000051263 -0.000020515 5 6 0.000074862 0.000006891 -0.000014863 6 6 -0.000058170 -0.000080460 0.000002263 7 1 -0.000000302 -0.000024422 0.000047641 8 1 0.000011794 -0.000016146 -0.000000453 9 1 -0.000019492 0.000004359 0.000005005 10 6 -0.048824991 -0.047108878 -0.028681345 11 6 -0.036192639 0.020736623 -0.033605863 12 1 -0.000015716 -0.000000091 0.000021359 13 1 0.000019055 0.000010898 -0.000001448 14 1 -0.000032000 -0.000019350 0.000021778 15 16 0.085201688 0.026361979 0.062149360 16 8 -0.000061242 -0.000001605 0.000024908 17 8 0.000023185 0.000029534 0.000013065 18 1 -0.000028904 -0.000013539 0.000017360 19 1 0.000008520 0.000017250 0.000018174 ------------------------------------------------------------------- Cartesian Forces: Max 0.085201688 RMS 0.018784043 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.256187568 RMS 0.041622402 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18709 -0.00094 0.00247 0.01180 0.01242 Eigenvalues --- 0.01311 0.01821 0.02051 0.02330 0.02567 Eigenvalues --- 0.02771 0.02843 0.02957 0.03714 0.04058 Eigenvalues --- 0.06786 0.07349 0.07720 0.09282 0.09982 Eigenvalues --- 0.10942 0.11101 0.11206 0.11247 0.11616 Eigenvalues --- 0.12210 0.14185 0.15268 0.15593 0.15806 Eigenvalues --- 0.16887 0.21262 0.25074 0.25655 0.26249 Eigenvalues --- 0.26470 0.26717 0.27025 0.27445 0.28159 Eigenvalues --- 0.28538 0.32341 0.41414 0.43145 0.49014 Eigenvalues --- 0.51293 0.51506 0.55393 0.59285 0.69046 Eigenvalues --- 0.96075 Eigenvectors required to have negative eigenvalues: A29 R19 D27 A20 D29 1 -0.55269 0.38195 -0.25327 -0.22641 -0.21982 R14 R9 D21 A22 D30 1 -0.21502 0.21198 0.19985 0.18161 0.16003 RFO step: Lambda0=1.607411152D-01 Lambda=-1.72781927D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.07175766 RMS(Int)= 0.00432175 Iteration 2 RMS(Cart)= 0.00629435 RMS(Int)= 0.00176262 Iteration 3 RMS(Cart)= 0.00002352 RMS(Int)= 0.00176257 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00176257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62131 0.00304 0.00000 -0.01180 -0.01180 2.60951 R2 2.65956 0.00927 0.00000 0.01857 0.01856 2.67812 R3 2.05521 0.00001 0.00000 -0.00127 -0.00127 2.05394 R4 2.66741 -0.00614 0.00000 0.00947 0.00948 2.67688 R5 2.05985 0.00000 0.00000 -0.00084 -0.00084 2.05901 R6 2.67986 -0.02472 0.00000 -0.00224 -0.00223 2.67762 R7 2.79587 -0.03469 0.00000 -0.04378 -0.04378 2.75209 R8 2.68812 -0.00270 0.00000 0.02224 0.02223 2.71035 R9 2.72715 0.01367 0.00000 -0.06096 -0.06096 2.66619 R10 2.61697 0.00615 0.00000 -0.01513 -0.01514 2.60183 R11 2.05797 0.00000 0.00000 -0.00147 -0.00147 2.05650 R12 2.05862 0.00001 0.00000 0.00050 0.00050 2.05912 R13 2.06594 -0.00004 0.00000 0.00469 0.00469 2.07064 R14 3.06675 -0.10822 0.00000 -0.07107 -0.07107 2.99568 R15 2.06349 0.00001 0.00000 0.01626 0.01626 2.07975 R16 2.04340 0.00002 0.00000 -0.01858 -0.01858 2.02483 R17 2.03522 0.00002 0.00000 -0.01150 -0.01150 2.02372 R18 2.71891 0.00006 0.00000 -0.00950 -0.00950 2.70941 R19 3.29549 -0.07583 0.00000 -0.20525 -0.20525 3.09024 A1 2.08749 -0.00007 0.00000 0.00159 0.00160 2.08909 A2 2.10370 0.00007 0.00000 0.00373 0.00373 2.10743 A3 2.09197 0.00000 0.00000 -0.00531 -0.00532 2.08665 A4 2.11192 -0.01586 0.00000 -0.00802 -0.00800 2.10393 A5 2.08935 0.00795 0.00000 0.00812 0.00811 2.09746 A6 2.08190 0.00790 0.00000 -0.00011 -0.00012 2.08179 A7 2.09150 0.02161 0.00000 0.01131 0.01129 2.10279 A8 2.06697 0.07303 0.00000 0.03026 0.03020 2.09717 A9 2.12065 -0.09565 0.00000 -0.03985 -0.03996 2.08069 A10 2.05973 -0.00007 0.00000 -0.00692 -0.00694 2.05279 A11 2.15839 -0.03725 0.00000 -0.02825 -0.02829 2.13011 A12 2.06496 0.03710 0.00000 0.03536 0.03533 2.10029 A13 2.11750 -0.00872 0.00000 -0.00437 -0.00437 2.11313 A14 2.07372 0.00423 0.00000 -0.00592 -0.00592 2.06781 A15 2.09180 0.00457 0.00000 0.01024 0.01023 2.10203 A16 2.09746 0.00317 0.00000 0.00632 0.00632 2.10378 A17 2.08634 -0.00161 0.00000 -0.00804 -0.00803 2.07831 A18 2.09938 -0.00156 0.00000 0.00171 0.00172 2.10109 A19 2.05250 0.02571 0.00000 0.05988 0.05724 2.10973 A20 1.79516 -0.14645 0.00000 0.08902 0.08650 1.88166 A21 2.04192 0.01505 0.00000 -0.02969 -0.02965 2.01227 A22 1.69842 0.08777 0.00000 0.00757 0.00297 1.70139 A23 1.99760 -0.00929 0.00000 -0.08335 -0.08343 1.91417 A24 1.80155 0.01471 0.00000 -0.01487 -0.01435 1.78720 A25 2.06554 0.00003 0.00000 0.06523 0.05708 2.12262 A26 2.07918 0.00003 0.00000 0.04490 0.03674 2.11593 A27 1.96978 -0.00005 0.00000 0.01504 0.00624 1.97601 A28 2.05779 -0.00001 0.00000 0.04660 0.04660 2.10438 A29 2.43117 -0.25619 0.00000 -0.01898 -0.01898 2.41219 D1 0.02927 0.00505 0.00000 0.00141 0.00129 0.03056 D2 -3.11523 0.00027 0.00000 -0.00027 -0.00041 -3.11564 D3 -3.12049 0.00425 0.00000 0.00225 0.00222 -3.11827 D4 0.01820 -0.00053 0.00000 0.00057 0.00052 0.01872 D5 -0.01559 0.00396 0.00000 -0.00119 -0.00119 -0.01678 D6 3.12589 -0.00180 0.00000 0.00090 0.00095 3.12684 D7 3.13410 0.00475 0.00000 -0.00207 -0.00215 3.13196 D8 -0.00760 -0.00101 0.00000 0.00001 -0.00001 -0.00761 D9 -0.00875 -0.01343 0.00000 0.00024 0.00038 -0.00837 D10 -3.05503 0.00367 0.00000 -0.01753 -0.01790 -3.07293 D11 3.13574 -0.00867 0.00000 0.00190 0.00205 3.13779 D12 0.08946 0.00843 0.00000 -0.01588 -0.01623 0.07323 D13 -0.02458 0.01222 0.00000 -0.00200 -0.00204 -0.02662 D14 3.13272 0.02890 0.00000 -0.01703 -0.01673 3.11599 D15 3.01869 0.00426 0.00000 0.02036 0.01996 3.03866 D16 -0.10719 0.02094 0.00000 0.00533 0.00528 -0.10191 D17 0.35991 0.03329 0.00000 -0.14171 -0.14343 0.21647 D18 2.20057 0.05896 0.00000 -0.05596 -0.05415 2.14643 D19 -2.12254 -0.01070 0.00000 -0.03016 -0.03051 -2.15305 D20 -2.68471 0.04378 0.00000 -0.16280 -0.16435 -2.84906 D21 -0.84404 0.06946 0.00000 -0.07705 -0.07507 -0.91911 D22 1.11603 -0.00020 0.00000 -0.05125 -0.05142 1.06461 D23 0.03844 -0.00354 0.00000 0.00217 0.00209 0.04053 D24 -3.12285 0.00133 0.00000 -0.00044 -0.00049 -3.12335 D25 -3.11800 -0.01997 0.00000 0.01582 0.01593 -3.10207 D26 0.00389 -0.01510 0.00000 0.01320 0.01335 0.01724 D27 -0.76060 -0.00852 0.00000 0.12261 0.12401 -0.63659 D28 3.01451 -0.00853 0.00000 -0.09213 -0.09355 2.92096 D29 2.39675 0.00852 0.00000 0.10789 0.10931 2.50605 D30 -0.11132 0.00851 0.00000 -0.10685 -0.10825 -0.21958 D31 -0.01870 -0.00475 0.00000 -0.00081 -0.00073 -0.01943 D32 3.12300 0.00106 0.00000 -0.00291 -0.00289 3.12011 D33 -3.14039 -0.00967 0.00000 0.00201 0.00209 -3.13830 D34 0.00131 -0.00386 0.00000 -0.00009 -0.00008 0.00124 D35 0.85784 -0.02096 0.00000 0.01250 0.01201 0.86985 D36 2.96193 -0.00525 0.00000 0.10405 0.10468 3.06662 D37 -1.27373 0.01783 0.00000 0.01417 0.01402 -1.25971 D38 1.66228 0.00003 0.00000 -0.04961 -0.04961 1.61267 Item Value Threshold Converged? Maximum Force 0.256188 0.000450 NO RMS Force 0.041622 0.000300 NO Maximum Displacement 0.295890 0.001800 NO RMS Displacement 0.071421 0.001200 NO Predicted change in Energy=-3.262770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499306 0.213078 -0.021029 2 6 0 -2.507148 1.102846 0.294296 3 6 0 -3.768438 0.634457 0.737424 4 6 0 -4.018497 -0.755338 0.854249 5 6 0 -2.966202 -1.654164 0.477580 6 6 0 -1.741201 -1.180722 0.064198 7 1 0 -4.782414 2.615231 0.648456 8 1 0 -0.523461 0.569316 -0.340663 9 1 0 -2.337338 2.175667 0.208256 10 6 0 -4.852227 1.575031 0.985718 11 6 0 -5.251679 -1.257476 1.320856 12 1 0 -3.149192 -2.724776 0.545357 13 1 0 -0.943135 -1.873861 -0.200302 14 1 0 -5.802532 -0.763044 2.095577 15 16 0 -6.935980 -0.206669 -0.253725 16 8 0 -8.117664 -0.527305 0.492247 17 8 0 -6.082264 1.147094 0.081901 18 1 0 -5.503947 -2.293212 1.218605 19 1 0 -5.280663 1.541989 1.998919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380892 0.000000 3 C 2.429356 1.416546 0.000000 4 C 2.837299 2.459791 1.416936 0.000000 5 C 2.426311 2.800969 2.439034 1.434257 0.000000 6 C 1.417199 2.419567 2.803176 2.447695 1.376829 7 H 4.122784 2.754918 2.227000 3.462175 4.642796 8 H 1.086897 2.150079 3.419998 3.924003 3.402994 9 H 2.146305 1.089579 2.168731 3.440115 3.890451 10 C 3.756399 2.490064 1.456341 2.478510 3.773990 11 C 4.247762 3.762632 2.473824 1.410887 2.468174 12 H 3.416709 3.889209 3.421228 2.174809 1.088251 13 H 2.167205 3.398757 3.892727 3.438172 2.144899 14 H 4.893934 4.193533 2.816936 2.173416 3.384786 15 S 5.457816 4.650775 3.423915 3.168651 4.288261 16 O 6.679392 5.845893 4.508389 4.121433 5.273290 17 O 4.678299 3.581693 2.458922 2.911168 4.208735 18 H 4.884192 4.622593 3.437262 2.168957 2.719863 19 H 4.488302 3.284961 2.168365 2.860252 4.229254 6 7 8 9 10 6 C 0.000000 7 H 4.898938 0.000000 8 H 2.170123 4.827298 0.000000 9 H 3.411961 2.522973 2.484316 0.000000 10 C 4.256978 1.095735 4.637776 2.699977 0.000000 11 C 3.729415 3.958559 5.334216 4.638721 2.880100 12 H 2.144308 5.585134 4.304711 4.978663 4.645707 13 H 1.089638 5.967613 2.482929 4.302255 5.346261 14 H 4.560194 3.814124 5.964817 4.919916 2.757075 15 S 5.294863 3.662635 6.459884 5.199660 3.008771 16 O 6.424131 4.585174 7.718046 6.387400 3.914896 17 O 4.925837 2.041083 5.604701 3.885666 1.585246 18 H 4.090055 4.993845 5.952363 5.569479 3.929667 19 H 4.866630 1.795508 5.389871 3.503025 1.100557 11 12 13 14 15 11 C 0.000000 12 H 2.678586 0.000000 13 H 4.610576 2.479265 0.000000 14 H 1.071492 3.645791 5.488053 0.000000 15 S 2.533845 4.617267 6.220657 2.667110 0.000000 16 O 3.071418 5.432993 7.332578 2.825964 1.433757 17 O 2.829636 4.879455 5.967952 2.789583 1.635283 18 H 1.070908 2.486842 4.794806 1.788756 2.927820 19 H 2.880558 4.986110 5.942958 2.365347 3.297315 16 17 18 19 16 O 0.000000 17 O 2.667368 0.000000 18 H 3.236902 3.669094 0.000000 19 H 3.821075 2.115057 3.920142 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.176523 0.410091 -0.411200 2 6 0 2.141807 1.254551 -0.060325 3 6 0 0.897128 0.729565 0.366016 4 6 0 0.691526 -0.670946 0.429283 5 6 0 1.770803 -1.520670 0.016700 6 6 0 2.979128 -0.992939 -0.379674 7 1 0 -0.179320 2.679096 0.355146 8 1 0 4.139771 0.809228 -0.718102 9 1 0 2.277322 2.334747 -0.104994 10 6 0 -0.215278 1.624946 0.651978 11 6 0 -0.523929 -1.229654 0.877742 12 1 0 1.621999 -2.598373 0.043223 13 1 0 3.798075 -1.649642 -0.671871 14 1 0 -1.088187 -0.783279 1.671756 15 16 0 -2.244700 -0.172793 -0.652736 16 8 0 -3.413720 -0.559388 0.081836 17 8 0 -1.433447 1.193415 -0.266090 18 1 0 -0.743517 -2.268152 0.735807 19 1 0 -0.639858 1.539177 1.663711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2371181 0.6275557 0.5357267 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 335.4845390401 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 -0.022040 -0.000759 -0.010531 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106798258503E-02 A.U. after 19 cycles NFock= 18 Conv=0.52D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048963 -0.000680143 -0.000174592 2 6 -0.000369591 -0.000821399 -0.001582515 3 6 0.002191627 -0.000286601 -0.004138315 4 6 0.010267001 -0.000658930 0.000380734 5 6 -0.002082645 0.000331426 -0.000850282 6 6 0.000484042 0.000805182 -0.000244299 7 1 0.004171875 -0.001091308 -0.003497024 8 1 0.000132009 -0.000260605 0.000109689 9 1 -0.000296972 -0.000026860 0.000180281 10 6 -0.042694229 -0.017690165 -0.009084803 11 6 -0.037341706 0.010976109 -0.030957063 12 1 -0.000205744 0.000056119 0.000170180 13 1 0.000178036 0.000190047 0.000001488 14 1 -0.000058969 0.001174223 0.003819868 15 16 0.066075226 0.009914296 0.049848601 16 8 -0.003230250 -0.000596917 -0.000249188 17 8 0.002464773 0.003223313 -0.005765252 18 1 0.001492994 -0.003211453 0.001811862 19 1 -0.001128514 -0.001346334 0.000220630 ------------------------------------------------------------------- Cartesian Forces: Max 0.066075226 RMS 0.014452100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.191469062 RMS 0.030373881 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.19901 0.00070 0.00256 0.01180 0.01242 Eigenvalues --- 0.01311 0.01824 0.02056 0.02328 0.02598 Eigenvalues --- 0.02774 0.02846 0.02958 0.03737 0.04069 Eigenvalues --- 0.06799 0.07356 0.07702 0.09287 0.10002 Eigenvalues --- 0.10942 0.11129 0.11215 0.11318 0.11593 Eigenvalues --- 0.12199 0.14152 0.15284 0.15626 0.15828 Eigenvalues --- 0.16881 0.21342 0.25544 0.25905 0.26255 Eigenvalues --- 0.26478 0.26844 0.27098 0.27471 0.28160 Eigenvalues --- 0.29114 0.32318 0.41576 0.43273 0.49050 Eigenvalues --- 0.51296 0.51508 0.55392 0.59337 0.69050 Eigenvalues --- 0.96509 Eigenvectors required to have negative eigenvalues: A29 R19 D27 D29 A20 1 -0.54569 0.36585 -0.26463 -0.22904 -0.22330 R14 R9 D21 A22 D30 1 -0.21262 0.20937 0.20581 0.18117 0.17242 RFO step: Lambda0=1.095824458D-01 Lambda=-1.00625863D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.484 Iteration 1 RMS(Cart)= 0.04503931 RMS(Int)= 0.00773161 Iteration 2 RMS(Cart)= 0.00949159 RMS(Int)= 0.00108169 Iteration 3 RMS(Cart)= 0.00003598 RMS(Int)= 0.00108137 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60951 0.00233 0.00000 -0.01592 -0.01592 2.59358 R2 2.67812 0.00531 0.00000 0.01967 0.01966 2.69778 R3 2.05394 0.00000 0.00000 -0.00164 -0.00164 2.05230 R4 2.67688 -0.00439 0.00000 0.01699 0.01700 2.69388 R5 2.05901 -0.00009 0.00000 -0.00016 -0.00016 2.05885 R6 2.67762 -0.01222 0.00000 0.00381 0.00382 2.68144 R7 2.75209 -0.01863 0.00000 -0.02970 -0.02970 2.72239 R8 2.71035 -0.00320 0.00000 0.02584 0.02584 2.73619 R9 2.66619 0.01983 0.00000 -0.05023 -0.05023 2.61596 R10 2.60183 0.00474 0.00000 -0.01879 -0.01880 2.58303 R11 2.05650 -0.00001 0.00000 -0.00097 -0.00097 2.05553 R12 2.05912 0.00001 0.00000 0.00035 0.00035 2.05947 R13 2.07064 0.00031 0.00000 0.00350 0.00350 2.07414 R14 2.99568 -0.07905 0.00000 0.02218 0.02218 3.01786 R15 2.07975 0.00068 0.00000 0.00144 0.00144 2.08120 R16 2.02483 0.00333 0.00000 -0.01180 -0.01180 2.01302 R17 2.02372 0.00258 0.00000 -0.00620 -0.00620 2.01752 R18 2.70941 0.00267 0.00000 -0.01022 -0.01022 2.69919 R19 3.09024 -0.05070 0.00000 -0.25995 -0.25995 2.83029 A1 2.08909 0.00014 0.00000 -0.00036 -0.00037 2.08872 A2 2.10743 0.00023 0.00000 0.00670 0.00670 2.11413 A3 2.08665 -0.00037 0.00000 -0.00632 -0.00632 2.08033 A4 2.10393 -0.01025 0.00000 0.00225 0.00225 2.10618 A5 2.09746 0.00546 0.00000 0.00392 0.00392 2.10138 A6 2.08179 0.00478 0.00000 -0.00618 -0.00618 2.07560 A7 2.10279 0.01377 0.00000 -0.00031 -0.00031 2.10248 A8 2.09717 0.04906 0.00000 0.00203 0.00202 2.09919 A9 2.08069 -0.06345 0.00000 -0.00145 -0.00146 2.07923 A10 2.05279 -0.00062 0.00000 -0.00646 -0.00646 2.04633 A11 2.13011 -0.02216 0.00000 -0.00776 -0.00777 2.12234 A12 2.10029 0.02276 0.00000 0.01422 0.01421 2.11450 A13 2.11313 -0.00535 0.00000 0.00147 0.00146 2.11459 A14 2.06781 0.00232 0.00000 -0.01134 -0.01134 2.05647 A15 2.10203 0.00311 0.00000 0.00978 0.00978 2.11181 A16 2.10378 0.00237 0.00000 0.00318 0.00317 2.10695 A17 2.07831 -0.00144 0.00000 -0.00858 -0.00858 2.06973 A18 2.10109 -0.00092 0.00000 0.00540 0.00540 2.10650 A19 2.10973 0.01712 0.00000 0.00052 0.00044 2.11018 A20 1.88166 -0.10658 0.00000 -0.00311 -0.00307 1.87859 A21 2.01227 0.01397 0.00000 0.02108 0.02101 2.03328 A22 1.70139 0.06877 0.00000 -0.00180 -0.00180 1.69959 A23 1.91417 -0.00482 0.00000 -0.00561 -0.00575 1.90842 A24 1.78720 0.00951 0.00000 -0.01980 -0.01974 1.76746 A25 2.12262 -0.00119 0.00000 0.04653 0.04082 2.16343 A26 2.11593 -0.00130 0.00000 0.02666 0.02094 2.13687 A27 1.97601 0.00089 0.00000 -0.00586 -0.01170 1.96431 A28 2.10438 0.00276 0.00000 0.09117 0.09117 2.19555 A29 2.41219 -0.19147 0.00000 0.05300 0.05300 2.46519 D1 0.03056 0.00372 0.00000 0.00272 0.00273 0.03329 D2 -3.11564 -0.00010 0.00000 -0.00057 -0.00058 -3.11622 D3 -3.11827 0.00331 0.00000 0.00405 0.00406 -3.11420 D4 0.01872 -0.00051 0.00000 0.00076 0.00076 0.01948 D5 -0.01678 0.00303 0.00000 -0.00063 -0.00062 -0.01741 D6 3.12684 -0.00126 0.00000 -0.00007 -0.00007 3.12677 D7 3.13196 0.00344 0.00000 -0.00200 -0.00199 3.12997 D8 -0.00761 -0.00086 0.00000 -0.00144 -0.00143 -0.00904 D9 -0.00837 -0.01014 0.00000 0.00005 0.00005 -0.00831 D10 -3.07293 0.00211 0.00000 -0.00381 -0.00381 -3.07674 D11 3.13779 -0.00636 0.00000 0.00329 0.00329 3.14107 D12 0.07323 0.00590 0.00000 -0.00057 -0.00058 0.07265 D13 -0.02662 0.00932 0.00000 -0.00451 -0.00449 -0.03111 D14 3.11599 0.02214 0.00000 0.00061 0.00059 3.11658 D15 3.03866 0.00207 0.00000 -0.00053 -0.00051 3.03814 D16 -0.10191 0.01490 0.00000 0.00459 0.00456 -0.09735 D17 0.21647 0.02459 0.00000 -0.02981 -0.02977 0.18670 D18 2.14643 0.04250 0.00000 -0.03421 -0.03418 2.11224 D19 -2.15305 -0.00791 0.00000 -0.04902 -0.04908 -2.20213 D20 -2.84906 0.03336 0.00000 -0.03367 -0.03364 -2.88269 D21 -0.91911 0.05128 0.00000 -0.03807 -0.03804 -0.95715 D22 1.06461 0.00086 0.00000 -0.05288 -0.05294 1.01166 D23 0.04053 -0.00272 0.00000 0.00661 0.00661 0.04714 D24 -3.12335 0.00096 0.00000 0.00225 0.00227 -3.12108 D25 -3.10207 -0.01535 0.00000 0.00158 0.00154 -3.10053 D26 0.01724 -0.01167 0.00000 -0.00279 -0.00279 0.01445 D27 -0.63659 -0.00843 0.00000 0.12637 0.12685 -0.50975 D28 2.92096 -0.00399 0.00000 -0.06723 -0.06773 2.85324 D29 2.50605 0.00475 0.00000 0.13163 0.13213 2.63818 D30 -0.21958 0.00919 0.00000 -0.06197 -0.06244 -0.28202 D31 -0.01943 -0.00358 0.00000 -0.00423 -0.00424 -0.02367 D32 3.12011 0.00077 0.00000 -0.00481 -0.00482 3.11528 D33 -3.13830 -0.00732 0.00000 0.00049 0.00050 -3.13780 D34 0.00124 -0.00297 0.00000 -0.00009 -0.00008 0.00116 D35 0.86985 -0.01273 0.00000 0.01913 0.01915 0.88900 D36 3.06662 -0.00175 0.00000 0.01760 0.01756 3.08418 D37 -1.25971 0.01538 0.00000 0.00661 0.00662 -1.25309 D38 1.61267 0.00384 0.00000 -0.05949 -0.05949 1.55318 Item Value Threshold Converged? Maximum Force 0.191469 0.000450 NO RMS Force 0.030374 0.000300 NO Maximum Displacement 0.246025 0.001800 NO RMS Displacement 0.048067 0.001200 NO Predicted change in Energy= 4.694634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514015 0.220293 -0.046608 2 6 0 -2.519838 1.096969 0.274984 3 6 0 -3.775832 0.619764 0.751350 4 6 0 -4.010163 -0.772684 0.891415 5 6 0 -2.943129 -1.667616 0.495139 6 6 0 -1.741100 -1.185220 0.058352 7 1 0 -4.788300 2.588266 0.686168 8 1 0 -0.545907 0.576579 -0.386144 9 1 0 -2.367236 2.171233 0.176666 10 6 0 -4.852150 1.541619 1.010440 11 6 0 -5.210179 -1.260860 1.379222 12 1 0 -3.119877 -2.737524 0.580179 13 1 0 -0.934761 -1.865570 -0.214881 14 1 0 -5.830321 -0.735543 2.067854 15 16 0 -6.914859 -0.076478 -0.274464 16 8 0 -8.096586 -0.509871 0.400717 17 8 0 -6.085590 1.116438 0.089461 18 1 0 -5.506872 -2.278933 1.255410 19 1 0 -5.306571 1.497281 2.012660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372466 0.000000 3 C 2.431487 1.425542 0.000000 4 C 2.845461 2.469141 1.418957 0.000000 5 C 2.429003 2.805454 2.447682 1.447930 0.000000 6 C 1.427603 2.421105 2.806840 2.452107 1.366881 7 H 4.106726 2.745716 2.214575 3.455952 4.642594 8 H 1.086028 2.145763 3.424641 3.931124 3.399962 9 H 2.141029 1.089494 2.172892 3.446261 3.894848 10 C 3.742512 2.485616 1.440626 2.465584 3.769494 11 C 4.229472 3.743879 2.447105 1.384308 2.467097 12 H 3.423498 3.893138 3.425049 2.179467 1.087738 13 H 2.171330 3.395449 3.896431 3.446215 2.139359 14 H 4.900517 4.187097 2.791230 2.167570 3.417319 15 S 5.413789 4.582039 3.374987 3.206436 4.347257 16 O 6.638033 5.804986 4.479725 4.124161 5.282746 17 O 4.660567 3.570627 2.453521 2.918785 4.217889 18 H 4.887156 4.613060 3.413652 2.154395 2.743082 19 H 4.500529 3.308420 2.168894 2.844398 4.231465 6 7 8 9 10 6 C 0.000000 7 H 4.890683 0.000000 8 H 2.174856 4.816080 0.000000 9 H 3.416405 2.508995 2.485340 0.000000 10 C 4.245086 1.097588 4.628766 2.695624 0.000000 11 C 3.712806 3.933711 5.314897 4.616029 2.849223 12 H 2.140789 5.582017 4.306086 4.982488 4.636481 13 H 1.089823 5.958046 2.478836 4.301287 5.334443 14 H 4.578432 3.747342 5.972336 4.900907 2.694515 15 S 5.301685 3.542024 6.403320 5.092799 2.919587 16 O 6.400431 4.541442 7.668916 6.329610 3.886739 17 O 4.916624 2.050683 5.586209 3.866051 1.596984 18 H 4.100024 4.952779 5.954815 5.552025 3.883979 19 H 4.871110 1.794000 5.409794 3.530548 1.101321 11 12 13 14 15 11 C 0.000000 12 H 2.681113 0.000000 13 H 4.602829 2.483376 0.000000 14 H 1.065246 3.683423 5.518546 0.000000 15 S 2.653935 4.713117 6.242273 2.664028 0.000000 16 O 3.138918 5.455482 7.314959 2.822452 1.428348 17 O 2.842776 4.887666 5.959533 2.721954 1.497724 18 H 1.067628 2.522695 4.820460 1.773904 3.028820 19 H 2.831585 4.976666 5.948397 2.294093 3.208464 16 17 18 19 16 O 0.000000 17 O 2.604969 0.000000 18 H 3.250646 3.636330 0.000000 19 H 3.796209 2.109646 3.856597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143147 0.478301 -0.439482 2 6 0 2.095615 1.278668 -0.057706 3 6 0 0.870839 0.706786 0.395109 4 6 0 0.711302 -0.702146 0.448958 5 6 0 1.820235 -1.512810 -0.008855 6 6 0 2.991213 -0.941081 -0.421530 7 1 0 -0.244241 2.619064 0.459372 8 1 0 4.088051 0.905880 -0.761642 9 1 0 2.190642 2.363548 -0.089363 10 6 0 -0.250031 1.552337 0.717751 11 6 0 -0.456895 -1.282708 0.912177 12 1 0 1.700746 -2.593802 0.009965 13 1 0 3.829666 -1.559371 -0.741572 14 1 0 -1.097477 -0.834939 1.635990 15 16 0 -2.236491 -0.089659 -0.654043 16 8 0 -3.387594 -0.626325 -0.000493 17 8 0 -1.467776 1.120557 -0.220876 18 1 0 -0.700789 -2.305387 0.726508 19 1 0 -0.692327 1.421611 1.717848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2448032 0.6295132 0.5408788 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 336.3862029723 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.017084 -0.000468 -0.006517 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714272892708E-02 A.U. after 18 cycles NFock= 17 Conv=0.62D-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 -0.000074290 0.001013642 -0.000414118 2 6 0.000346750 -0.000985951 -0.003877673 3 6 0.000035838 0.008569657 -0.002528294 4 6 0.010552127 -0.004387507 0.003231214 5 6 -0.001878261 -0.000671665 -0.002118519 6 6 0.000263777 -0.000666198 -0.000198404 7 1 0.004733686 -0.001440271 -0.002401154 8 1 0.000182841 -0.000395456 0.000290475 9 1 -0.000417964 -0.000063541 0.000379897 10 6 -0.019950651 -0.003351681 0.001735845 11 6 -0.028720192 0.003051697 -0.024150313 12 1 -0.000187460 0.000076904 0.000232691 13 1 0.000189019 0.000324163 0.000053597 14 1 -0.000850215 0.002611740 0.004853920 15 16 0.025102334 -0.018269059 0.031925282 16 8 -0.000930259 -0.000597975 -0.003406893 17 8 0.011502017 0.023533404 -0.005747981 18 1 0.002577207 -0.005516760 0.003602001 19 1 -0.002476302 -0.002835145 -0.001461570 ------------------------------------------------------------------- Cartesian Forces: Max 0.031925282 RMS 0.009291140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.113759726 RMS 0.017644204 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.23962 0.00078 0.00231 0.01186 0.01241 Eigenvalues --- 0.01319 0.01772 0.02076 0.02313 0.02648 Eigenvalues --- 0.02779 0.02846 0.02963 0.03744 0.04049 Eigenvalues --- 0.06889 0.07349 0.07567 0.09287 0.09869 Eigenvalues --- 0.10942 0.11126 0.11212 0.11347 0.11697 Eigenvalues --- 0.12278 0.14118 0.15319 0.15685 0.15944 Eigenvalues --- 0.16868 0.21463 0.25607 0.26230 0.26377 Eigenvalues --- 0.26506 0.26938 0.27357 0.27736 0.28162 Eigenvalues --- 0.32008 0.35558 0.41751 0.44001 0.49103 Eigenvalues --- 0.51284 0.51508 0.55390 0.59437 0.69066 Eigenvalues --- 0.97144 Eigenvectors required to have negative eigenvalues: A29 R19 D27 D29 R14 1 0.54148 -0.29945 0.28784 0.25381 0.23388 D21 R9 A20 D30 A22 1 -0.21372 -0.20930 0.20265 -0.17162 -0.17097 RFO step: Lambda0=4.941027950D-02 Lambda=-4.17994525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.10234435 RMS(Int)= 0.01364308 Iteration 2 RMS(Cart)= 0.01453914 RMS(Int)= 0.00246832 Iteration 3 RMS(Cart)= 0.00042377 RMS(Int)= 0.00243146 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00243146 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00243146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59358 0.00115 0.00000 -0.02613 -0.02617 2.56742 R2 2.69778 0.00394 0.00000 0.02993 0.02982 2.72760 R3 2.05230 -0.00006 0.00000 -0.00239 -0.00239 2.04991 R4 2.69388 -0.00145 0.00000 0.03311 0.03318 2.72706 R5 2.05885 -0.00016 0.00000 0.00109 0.00109 2.05994 R6 2.68144 0.00262 0.00000 0.02908 0.02919 2.71063 R7 2.72239 -0.01162 0.00000 -0.04259 -0.04259 2.67980 R8 2.73619 -0.00128 0.00000 0.03923 0.03927 2.77546 R9 2.61596 0.01782 0.00000 -0.05814 -0.05814 2.55782 R10 2.58303 0.00289 0.00000 -0.02898 -0.02906 2.55397 R11 2.05553 -0.00003 0.00000 -0.00059 -0.00059 2.05494 R12 2.05947 -0.00008 0.00000 -0.00058 -0.00058 2.05889 R13 2.07414 -0.00039 0.00000 -0.00474 -0.00474 2.06940 R14 3.01786 -0.04193 0.00000 0.09474 0.09474 3.11261 R15 2.08120 -0.00019 0.00000 -0.00832 -0.00832 2.07287 R16 2.01302 0.00492 0.00000 -0.00061 -0.00061 2.01241 R17 2.01752 0.00413 0.00000 0.00433 0.00433 2.02186 R18 2.69919 -0.00066 0.00000 -0.02672 -0.02672 2.67246 R19 2.83029 -0.00529 0.00000 -0.08636 -0.08636 2.74392 A1 2.08872 0.00070 0.00000 -0.00084 -0.00096 2.08776 A2 2.11413 0.00007 0.00000 0.01487 0.01493 2.12906 A3 2.08033 -0.00077 0.00000 -0.01402 -0.01396 2.06637 A4 2.10618 -0.00488 0.00000 0.01999 0.02002 2.12620 A5 2.10138 0.00295 0.00000 0.00264 0.00260 2.10398 A6 2.07560 0.00191 0.00000 -0.02269 -0.02272 2.05288 A7 2.10248 0.00604 0.00000 -0.02389 -0.02380 2.07868 A8 2.09919 0.02572 0.00000 -0.01947 -0.01970 2.07949 A9 2.07923 -0.03215 0.00000 0.04128 0.04095 2.12018 A10 2.04633 -0.00146 0.00000 -0.00395 -0.00395 2.04238 A11 2.12234 -0.00773 0.00000 0.01709 0.01682 2.13916 A12 2.11450 0.00915 0.00000 -0.01332 -0.01356 2.10093 A13 2.11459 -0.00230 0.00000 0.00880 0.00877 2.12336 A14 2.05647 0.00080 0.00000 -0.02364 -0.02364 2.03283 A15 2.11181 0.00155 0.00000 0.01460 0.01459 2.12640 A16 2.10695 0.00193 0.00000 -0.00087 -0.00103 2.10592 A17 2.06973 -0.00132 0.00000 -0.01461 -0.01453 2.05520 A18 2.10650 -0.00060 0.00000 0.01549 0.01556 2.12206 A19 2.11018 0.00767 0.00000 -0.02407 -0.02518 2.08500 A20 1.87859 -0.06636 0.00000 -0.07480 -0.07473 1.80386 A21 2.03328 0.00995 0.00000 0.06032 0.05810 2.09138 A22 1.69959 0.04342 0.00000 0.04024 0.03941 1.73899 A23 1.90842 -0.00149 0.00000 0.02941 0.02859 1.93701 A24 1.76746 0.00572 0.00000 -0.05597 -0.05452 1.71295 A25 2.16343 -0.00140 0.00000 0.04556 0.03291 2.19634 A26 2.13687 -0.00138 0.00000 0.02083 0.00818 2.14504 A27 1.96431 0.00160 0.00000 -0.01286 -0.02555 1.93876 A28 2.19555 0.00734 0.00000 0.18657 0.18657 2.38212 A29 2.46519 -0.11376 0.00000 0.01379 0.01379 2.47898 D1 0.03329 0.00236 0.00000 0.01364 0.01353 0.04682 D2 -3.11622 -0.00015 0.00000 0.00383 0.00360 -3.11262 D3 -3.11420 0.00222 0.00000 0.01617 0.01623 -3.09798 D4 0.01948 -0.00029 0.00000 0.00636 0.00629 0.02577 D5 -0.01741 0.00185 0.00000 0.00197 0.00203 -0.01537 D6 3.12677 -0.00074 0.00000 -0.00164 -0.00147 3.12530 D7 3.12997 0.00199 0.00000 -0.00061 -0.00066 3.12931 D8 -0.00904 -0.00060 0.00000 -0.00422 -0.00417 -0.01320 D9 -0.00831 -0.00628 0.00000 -0.01346 -0.01317 -0.02149 D10 -3.07674 0.00131 0.00000 0.01819 0.01761 -3.05913 D11 3.14107 -0.00381 0.00000 -0.00390 -0.00362 3.13745 D12 0.07265 0.00378 0.00000 0.02774 0.02716 0.09981 D13 -0.03111 0.00568 0.00000 -0.00144 -0.00152 -0.03263 D14 3.11658 0.01356 0.00000 0.03229 0.03256 -3.13404 D15 3.03814 0.00057 0.00000 -0.03521 -0.03565 3.00250 D16 -0.09735 0.00844 0.00000 -0.00149 -0.00156 -0.09891 D17 0.18670 0.01437 0.00000 -0.09812 -0.09844 0.08826 D18 2.11224 0.02466 0.00000 -0.11612 -0.11508 1.99716 D19 -2.20213 -0.00745 0.00000 -0.20295 -0.20428 -2.40640 D20 -2.88269 0.02031 0.00000 -0.06422 -0.06413 -2.94682 D21 -0.95715 0.03060 0.00000 -0.08222 -0.08077 -1.03792 D22 1.01166 -0.00151 0.00000 -0.16904 -0.16997 0.84170 D23 0.04714 -0.00159 0.00000 0.01711 0.01696 0.06410 D24 -3.12108 0.00053 0.00000 0.00703 0.00706 -3.11401 D25 -3.10053 -0.00949 0.00000 -0.01634 -0.01623 -3.11675 D26 0.01445 -0.00737 0.00000 -0.02641 -0.02612 -0.01168 D27 -0.50975 -0.00606 0.00000 0.25774 0.25723 -0.25252 D28 2.85324 0.00075 0.00000 -0.05586 -0.05552 2.79772 D29 2.63818 0.00216 0.00000 0.29273 0.29239 2.93057 D30 -0.28202 0.00898 0.00000 -0.02087 -0.02036 -0.30238 D31 -0.02367 -0.00232 0.00000 -0.01752 -0.01738 -0.04105 D32 3.11528 0.00033 0.00000 -0.01388 -0.01379 3.10150 D33 -3.13780 -0.00449 0.00000 -0.00655 -0.00637 3.13902 D34 0.00116 -0.00184 0.00000 -0.00290 -0.00277 -0.00162 D35 0.88900 -0.00531 0.00000 0.04604 0.04807 0.93707 D36 3.08418 -0.00145 0.00000 0.00956 0.00970 3.09388 D37 -1.25309 0.00975 0.00000 0.03870 0.03653 -1.21656 D38 1.55318 0.00490 0.00000 -0.08012 -0.08012 1.47306 Item Value Threshold Converged? Maximum Force 0.113760 0.000450 NO RMS Force 0.017644 0.000300 NO Maximum Displacement 0.532815 0.001800 NO RMS Displacement 0.106136 0.001200 NO Predicted change in Energy= 2.022953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569706 0.223732 -0.109191 2 6 0 -2.550016 1.089710 0.258123 3 6 0 -3.792796 0.633142 0.832215 4 6 0 -4.009876 -0.775281 0.995738 5 6 0 -2.949466 -1.673452 0.520424 6 6 0 -1.787536 -1.197188 0.020771 7 1 0 -4.682974 2.619079 0.794962 8 1 0 -0.619031 0.565881 -0.503992 9 1 0 -2.412069 2.164684 0.141263 10 6 0 -4.816831 1.576390 1.101687 11 6 0 -5.151818 -1.280644 1.517898 12 1 0 -3.134727 -2.739915 0.624506 13 1 0 -0.987071 -1.864379 -0.297282 14 1 0 -5.892147 -0.729237 2.048866 15 16 0 -6.828172 -0.001898 -0.332190 16 8 0 -8.014001 -0.626743 0.118764 17 8 0 -6.020675 1.136961 0.066956 18 1 0 -5.459140 -2.294859 1.370756 19 1 0 -5.385236 1.512160 2.037645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358620 0.000000 3 C 2.448672 1.443099 0.000000 4 C 2.858903 2.480616 1.434406 0.000000 5 C 2.428881 2.804180 2.475641 1.468708 0.000000 6 C 1.443382 2.422316 2.833658 2.463202 1.351504 7 H 4.030834 2.678931 2.176637 3.466274 4.637483 8 H 1.084765 2.141009 3.444235 3.942808 3.390423 9 H 2.130633 1.090071 2.174727 3.453478 3.894078 10 C 3.720179 2.467165 1.418090 2.488525 3.792940 11 C 4.212137 3.738313 2.445339 1.353542 2.449410 12 H 3.430861 3.891292 3.442923 2.182541 1.087427 13 H 2.176017 3.387907 3.922432 3.463436 2.134500 14 H 4.924313 4.205373 2.782731 2.157346 3.447760 15 S 5.268027 4.454514 3.312495 3.210032 4.308759 16 O 6.504169 5.728940 4.462611 4.101726 5.187142 17 O 4.547103 3.476241 2.408921 2.926195 4.187646 18 H 4.864282 4.599593 3.411733 2.133101 2.721704 19 H 4.563686 3.373964 2.182109 2.865236 4.287548 6 7 8 9 10 6 C 0.000000 7 H 4.852507 0.000000 8 H 2.179263 4.734821 0.000000 9 H 3.421512 2.406409 2.487471 0.000000 10 C 4.247086 1.095080 4.606610 2.655444 0.000000 11 C 3.683307 3.993782 5.295644 4.612118 2.906560 12 H 2.135282 5.580766 4.304709 4.981049 4.657002 13 H 1.089516 5.912199 2.466647 4.296079 5.335079 14 H 4.602171 3.774334 6.000013 4.911687 2.714658 15 S 5.192428 3.569576 6.237412 4.941679 2.931295 16 O 6.253309 4.699824 7.516365 6.258930 4.005225 17 O 4.834238 2.125115 5.461673 3.752835 1.647120 18 H 4.063006 5.008070 5.926648 5.539297 3.933386 19 H 4.934754 1.806296 5.483801 3.586331 1.096918 11 12 13 14 15 11 C 0.000000 12 H 2.645048 0.000000 13 H 4.580475 2.495733 0.000000 14 H 1.064924 3.697971 5.554523 0.000000 15 S 2.805027 4.696119 6.130947 2.659811 0.000000 16 O 3.252268 5.341215 7.147208 2.870203 1.414207 17 O 2.950416 4.865154 5.871788 2.725286 1.452022 18 H 1.069921 2.481503 4.792396 1.760256 3.167324 19 H 2.850329 5.014170 6.016375 2.298031 3.160784 16 17 18 19 16 O 0.000000 17 O 2.662082 0.000000 18 H 3.298092 3.713839 0.000000 19 H 3.894537 2.104322 3.865695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.051288 0.489292 -0.549276 2 6 0 2.035821 1.272597 -0.100827 3 6 0 0.838298 0.710054 0.475386 4 6 0 0.705016 -0.716023 0.553244 5 6 0 1.798953 -1.519991 -0.007150 6 6 0 2.916940 -0.947163 -0.505684 7 1 0 -0.161797 2.639916 0.590250 8 1 0 3.969078 0.909738 -0.946267 9 1 0 2.110105 2.358948 -0.151586 10 6 0 -0.228063 1.573999 0.832388 11 6 0 -0.390723 -1.318111 1.071818 12 1 0 1.676590 -2.599778 0.032670 13 1 0 3.743342 -1.545852 -0.887362 14 1 0 -1.144231 -0.844747 1.656809 15 16 0 -2.190789 -0.023810 -0.646531 16 8 0 -3.325824 -0.742981 -0.205545 17 8 0 -1.436272 1.132169 -0.196214 18 1 0 -0.645398 -2.337025 0.867650 19 1 0 -0.763483 1.418332 1.777016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0852015 0.6474851 0.5578759 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 336.4770639662 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006001 -0.000927 -0.001418 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129941818749E-01 A.U. after 18 cycles NFock= 17 Conv=0.96D-08 -V/T= 1.0004 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 0.001340843 -0.002922656 -0.000843018 2 6 -0.003044274 0.002128128 -0.001838213 3 6 0.003870786 0.011537740 -0.001143423 4 6 0.017839540 -0.001831792 -0.000294700 5 6 -0.007325368 -0.000631321 0.002814742 6 6 0.004643107 0.002359652 -0.002246428 7 1 0.000550621 -0.001345684 -0.001382405 8 1 0.000300036 0.000054844 -0.000049408 9 1 -0.000028707 0.000194666 0.000296628 10 6 0.001799676 -0.003940276 0.008251757 11 6 -0.029456702 -0.002477146 -0.018772001 12 1 0.000364021 -0.000380255 -0.000059199 13 1 -0.000099302 -0.000007315 -0.000112044 14 1 0.000387372 0.003059110 0.007387169 15 16 0.010284529 -0.014956430 0.012593584 16 8 0.000073259 0.002675647 -0.001429019 17 8 -0.004084767 0.016186506 -0.007916633 18 1 0.004049894 -0.006925317 0.007069981 19 1 -0.001464565 -0.002778101 -0.002327372 ------------------------------------------------------------------- Cartesian Forces: Max 0.029456702 RMS 0.007186058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.048824882 RMS 0.007442713 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20498 0.00132 0.00232 0.01191 0.01241 Eigenvalues --- 0.01288 0.01582 0.02073 0.02225 0.02622 Eigenvalues --- 0.02756 0.02835 0.02959 0.03863 0.04189 Eigenvalues --- 0.06850 0.07328 0.08168 0.09350 0.09750 Eigenvalues --- 0.10942 0.11149 0.11209 0.11329 0.11739 Eigenvalues --- 0.12402 0.14255 0.15342 0.15682 0.15907 Eigenvalues --- 0.16863 0.21420 0.25609 0.26226 0.26375 Eigenvalues --- 0.26507 0.26913 0.27351 0.27729 0.28161 Eigenvalues --- 0.31859 0.35285 0.41666 0.43941 0.49089 Eigenvalues --- 0.51249 0.51506 0.55388 0.59793 0.69282 Eigenvalues --- 0.97038 Eigenvectors required to have negative eigenvalues: A29 R19 D27 R14 A20 1 0.54127 -0.34090 0.26359 0.26059 0.22423 D21 D29 R9 A22 D30 1 -0.21795 0.21742 -0.19401 -0.19018 -0.17018 RFO step: Lambda0=1.338996500D-02 Lambda=-1.49035951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.08334872 RMS(Int)= 0.00582330 Iteration 2 RMS(Cart)= 0.00869392 RMS(Int)= 0.00080322 Iteration 3 RMS(Cart)= 0.00006145 RMS(Int)= 0.00080105 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00080105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56742 0.00357 0.00000 -0.00407 -0.00408 2.56334 R2 2.72760 0.00094 0.00000 0.00919 0.00912 2.73672 R3 2.04991 0.00030 0.00000 -0.00007 -0.00007 2.04984 R4 2.72706 -0.00108 0.00000 0.01275 0.01281 2.73987 R5 2.05994 0.00016 0.00000 0.00115 0.00115 2.06108 R6 2.71063 0.00671 0.00000 0.04245 0.04252 2.75315 R7 2.67980 -0.00646 0.00000 -0.06034 -0.06034 2.61946 R8 2.77546 -0.00292 0.00000 0.00631 0.00631 2.78177 R9 2.55782 0.02181 0.00000 0.00049 0.00049 2.55831 R10 2.55397 0.00625 0.00000 0.00016 0.00011 2.55408 R11 2.05494 0.00031 0.00000 0.00006 0.00006 2.05500 R12 2.05889 -0.00004 0.00000 -0.00064 -0.00064 2.05825 R13 2.06940 -0.00083 0.00000 -0.01373 -0.01373 2.05567 R14 3.11261 -0.00767 0.00000 0.22501 0.22501 3.33762 R15 2.07287 -0.00106 0.00000 -0.01131 -0.01131 2.06156 R16 2.01241 0.00500 0.00000 0.01202 0.01202 2.02443 R17 2.02186 0.00443 0.00000 0.00994 0.00994 2.03179 R18 2.67246 -0.00170 0.00000 -0.02041 -0.02041 2.65205 R19 2.74392 0.00080 0.00000 -0.09850 -0.09850 2.64542 A1 2.08776 0.00062 0.00000 0.00320 0.00315 2.09091 A2 2.12906 -0.00027 0.00000 0.00242 0.00244 2.13150 A3 2.06637 -0.00036 0.00000 -0.00562 -0.00559 2.06078 A4 2.12620 -0.00267 0.00000 0.00866 0.00872 2.13492 A5 2.10398 0.00151 0.00000 0.00078 0.00073 2.10470 A6 2.05288 0.00115 0.00000 -0.00964 -0.00970 2.04318 A7 2.07868 0.00305 0.00000 -0.01648 -0.01674 2.06194 A8 2.07949 0.01053 0.00000 0.01210 0.01147 2.09097 A9 2.12018 -0.01383 0.00000 -0.00090 -0.00144 2.11873 A10 2.04238 -0.00104 0.00000 0.00235 0.00230 2.04468 A11 2.13916 -0.00127 0.00000 0.00453 0.00431 2.14348 A12 2.10093 0.00223 0.00000 -0.00802 -0.00822 2.09271 A13 2.12336 -0.00096 0.00000 0.00154 0.00151 2.12487 A14 2.03283 0.00088 0.00000 -0.00099 -0.00099 2.03184 A15 2.12640 0.00012 0.00000 -0.00026 -0.00026 2.12614 A16 2.10592 0.00102 0.00000 0.00099 0.00089 2.10681 A17 2.05520 -0.00048 0.00000 -0.00392 -0.00388 2.05132 A18 2.12206 -0.00055 0.00000 0.00292 0.00296 2.12502 A19 2.08500 0.00321 0.00000 0.01604 0.01302 2.09802 A20 1.80386 -0.02310 0.00000 -0.02734 -0.02674 1.77711 A21 2.09138 0.00224 0.00000 0.03482 0.03042 2.12180 A22 1.73899 0.01352 0.00000 -0.01784 -0.01743 1.72156 A23 1.93701 0.00034 0.00000 0.03769 0.03356 1.97058 A24 1.71295 0.00193 0.00000 -0.10291 -0.10232 1.61063 A25 2.19634 -0.00186 0.00000 0.00774 0.00771 2.20405 A26 2.14504 0.00075 0.00000 0.02117 0.02114 2.16618 A27 1.93876 0.00198 0.00000 -0.03008 -0.03011 1.90865 A28 2.38212 -0.00200 0.00000 0.06007 0.06007 2.44219 A29 2.47898 -0.04882 0.00000 -0.01645 -0.01645 2.46253 D1 0.04682 0.00069 0.00000 0.01081 0.01096 0.05778 D2 -3.11262 -0.00015 0.00000 -0.00206 -0.00194 -3.11457 D3 -3.09798 0.00071 0.00000 0.01205 0.01216 -3.08582 D4 0.02577 -0.00014 0.00000 -0.00082 -0.00075 0.02502 D5 -0.01537 0.00074 0.00000 0.00675 0.00681 -0.00856 D6 3.12530 -0.00025 0.00000 -0.00074 -0.00070 3.12460 D7 3.12931 0.00073 0.00000 0.00554 0.00565 3.13496 D8 -0.01320 -0.00026 0.00000 -0.00195 -0.00186 -0.01507 D9 -0.02149 -0.00240 0.00000 -0.02996 -0.02977 -0.05126 D10 -3.05913 0.00100 0.00000 0.02663 0.02669 -3.03244 D11 3.13745 -0.00159 0.00000 -0.01755 -0.01739 3.12006 D12 0.09981 0.00181 0.00000 0.03904 0.03908 0.13889 D13 -0.03263 0.00249 0.00000 0.03079 0.03053 -0.00210 D14 -3.13404 0.00484 0.00000 0.06369 0.06354 -3.07050 D15 3.00250 0.00054 0.00000 -0.02639 -0.02610 2.97639 D16 -0.09891 0.00289 0.00000 0.00650 0.00691 -0.09200 D17 0.08826 0.00522 0.00000 -0.08970 -0.08902 -0.00076 D18 1.99716 0.00758 0.00000 -0.12314 -0.12305 1.87411 D19 -2.40640 -0.00472 0.00000 -0.25331 -0.25458 -2.66099 D20 -2.94682 0.00762 0.00000 -0.03079 -0.02977 -2.97659 D21 -1.03792 0.00998 0.00000 -0.06423 -0.06380 -1.10172 D22 0.84170 -0.00232 0.00000 -0.19440 -0.19533 0.64637 D23 0.06410 -0.00115 0.00000 -0.01447 -0.01450 0.04960 D24 -3.11401 -0.00013 0.00000 -0.00548 -0.00551 -3.11953 D25 -3.11675 -0.00354 0.00000 -0.04630 -0.04621 3.12022 D26 -0.01168 -0.00252 0.00000 -0.03732 -0.03722 -0.04890 D27 -0.25252 -0.00605 0.00000 0.13814 0.13818 -0.11434 D28 2.79772 0.00693 0.00000 0.11917 0.11922 2.91693 D29 2.93057 -0.00354 0.00000 0.17186 0.17182 3.10239 D30 -0.30238 0.00943 0.00000 0.15290 0.15286 -0.14952 D31 -0.04105 -0.00060 0.00000 -0.00457 -0.00456 -0.04561 D32 3.10150 0.00043 0.00000 0.00321 0.00328 3.10477 D33 3.13902 -0.00168 0.00000 -0.01403 -0.01402 3.12500 D34 -0.00162 -0.00066 0.00000 -0.00624 -0.00619 -0.00780 D35 0.93707 -0.00129 0.00000 0.03707 0.03854 0.97561 D36 3.09388 -0.00077 0.00000 0.03757 0.03696 3.13084 D37 -1.21656 0.00314 0.00000 0.04744 0.04658 -1.16997 D38 1.47306 0.00442 0.00000 0.00029 0.00029 1.47335 Item Value Threshold Converged? Maximum Force 0.048825 0.000450 NO RMS Force 0.007443 0.000300 NO Maximum Displacement 0.404717 0.001800 NO RMS Displacement 0.089409 0.001200 NO Predicted change in Energy=-2.599640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.604859 0.224399 -0.163016 2 6 0 -2.559978 1.095948 0.247030 3 6 0 -3.775142 0.660242 0.907087 4 6 0 -3.992215 -0.770922 1.072078 5 6 0 -2.953030 -1.672715 0.548824 6 6 0 -1.816371 -1.199988 -0.009077 7 1 0 -4.648519 2.624741 0.914997 8 1 0 -0.674408 0.556879 -0.610624 9 1 0 -2.425049 2.170087 0.114372 10 6 0 -4.774230 1.579204 1.187737 11 6 0 -5.127658 -1.284528 1.600994 12 1 0 -3.137177 -2.738754 0.659333 13 1 0 -1.032454 -1.866813 -0.365625 14 1 0 -5.931248 -0.727823 2.039137 15 16 0 -6.774875 0.049737 -0.420145 16 8 0 -7.965530 -0.618416 -0.095403 17 8 0 -6.010077 1.142943 0.003765 18 1 0 -5.398377 -2.323997 1.553845 19 1 0 -5.462092 1.437918 2.022610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356461 0.000000 3 C 2.458701 1.449876 0.000000 4 C 2.866285 2.493433 1.456905 0.000000 5 C 2.433788 2.812661 2.499382 1.472050 0.000000 6 C 1.448210 2.426904 2.852472 2.467243 1.351561 7 H 4.023384 2.673087 2.149908 3.462071 4.634317 8 H 1.084729 2.140454 3.453794 3.949986 3.392275 9 H 2.129638 1.090678 2.175036 3.467383 3.903158 10 C 3.702019 2.453849 1.386157 2.479520 3.781529 11 C 4.218851 3.754046 2.468387 1.353800 2.446785 12 H 3.435773 3.899756 3.467212 2.184905 1.087457 13 H 2.177583 3.389193 3.940577 3.468163 2.136002 14 H 4.947104 4.231223 2.803043 2.167235 3.461739 15 S 5.179352 4.393750 3.336564 3.262424 4.302585 16 O 6.416622 5.681223 4.494363 4.144092 5.162531 17 O 4.503053 3.458984 2.458440 2.979252 4.191725 18 H 4.881876 4.632526 3.458160 2.149752 2.722858 19 H 4.596502 3.419341 2.166787 2.818337 4.259516 6 7 8 9 10 6 C 0.000000 7 H 4.848044 0.000000 8 H 2.180028 4.732562 0.000000 9 H 3.426825 2.406560 2.488535 0.000000 10 C 4.231454 1.087812 4.592145 2.649510 0.000000 11 C 3.682947 3.997818 5.302214 4.631253 2.914903 12 H 2.135206 5.578225 4.305720 4.990073 4.648002 13 H 1.089178 5.906774 2.462215 4.297241 5.318727 14 H 4.620642 3.761485 6.025451 4.939234 2.717711 15 S 5.130063 3.596475 6.124474 4.868529 2.987831 16 O 6.177202 4.747792 7.403191 6.206181 4.081712 17 O 4.803817 2.209051 5.402806 3.730910 1.766192 18 H 4.066557 5.045832 5.941402 5.577594 3.969708 19 H 4.937365 1.815834 5.534625 3.660748 1.090930 11 12 13 14 15 11 C 0.000000 12 H 2.638846 0.000000 13 H 4.580103 2.498136 0.000000 14 H 1.071283 3.708710 5.574797 0.000000 15 S 2.928923 4.708907 6.054052 2.713738 0.000000 16 O 3.372682 5.327143 7.049756 2.950684 1.403405 17 O 3.036844 4.873489 5.828535 2.765632 1.399898 18 H 1.075178 2.466819 4.791103 1.751351 3.380237 19 H 2.775125 4.970748 6.020515 2.216036 3.101208 16 17 18 19 16 O 0.000000 17 O 2.633631 0.000000 18 H 3.495612 3.846635 0.000000 19 H 3.870618 2.112589 3.791544 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 2.981025 0.513240 -0.646794 2 6 0 1.995655 1.286360 -0.125912 3 6 0 0.848902 0.723097 0.559531 4 6 0 0.733664 -0.727627 0.628042 5 6 0 1.798563 -1.517075 -0.012031 6 6 0 2.870289 -0.929575 -0.589062 7 1 0 -0.147280 2.617994 0.757250 8 1 0 3.862324 0.939291 -1.114158 9 1 0 2.053770 2.373900 -0.184730 10 6 0 -0.190398 1.549597 0.957258 11 6 0 -0.335804 -1.353665 1.173099 12 1 0 1.689673 -2.598334 0.027782 13 1 0 3.674824 -1.514429 -1.032884 14 1 0 -1.148401 -0.885533 1.690964 15 16 0 -2.173363 0.005468 -0.658492 16 8 0 -3.299059 -0.763626 -0.325554 17 8 0 -1.458450 1.115358 -0.192922 18 1 0 -0.541277 -2.403182 1.062177 19 1 0 -0.821117 1.302830 1.812494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9734806 0.6499624 0.5674474 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 335.7301753070 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008153 -0.002711 -0.002536 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114203523278E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 -0.001686493 0.000603816 0.000699918 2 6 0.003768646 0.001390585 -0.001560903 3 6 -0.000739557 0.001058858 -0.004624957 4 6 0.002646341 -0.004754657 0.003554920 5 6 -0.000918260 0.001361330 0.002765332 6 6 0.000013463 -0.000605915 -0.000496743 7 1 -0.001075048 0.000408862 -0.000972456 8 1 0.000189786 0.000227930 -0.000459012 9 1 0.000014933 0.000113867 0.000070638 10 6 0.012769480 0.002399943 0.017487702 11 6 -0.012687803 -0.000609716 -0.014405235 12 1 0.000414656 -0.000330949 0.000130581 13 1 -0.000241697 -0.000129674 -0.000147881 14 1 0.002872801 0.003212326 0.005622370 15 16 -0.008156562 -0.027809923 -0.005862785 16 8 -0.003515911 -0.000078528 0.000130555 17 8 0.002321743 0.027780923 -0.004439582 18 1 0.005295018 -0.003141576 0.004257492 19 1 -0.001285537 -0.001097502 -0.001749954 ------------------------------------------------------------------- Cartesian Forces: Max 0.027809923 RMS 0.006934166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029891356 RMS 0.004275844 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19695 -0.01038 0.00433 0.01063 0.01193 Eigenvalues --- 0.01267 0.01400 0.02066 0.02161 0.02642 Eigenvalues --- 0.02749 0.02831 0.02963 0.03865 0.04284 Eigenvalues --- 0.06799 0.07317 0.08179 0.09355 0.09687 Eigenvalues --- 0.10942 0.11147 0.11201 0.11286 0.11732 Eigenvalues --- 0.12430 0.14292 0.15364 0.15642 0.15899 Eigenvalues --- 0.16855 0.21499 0.25611 0.26229 0.26385 Eigenvalues --- 0.26515 0.26918 0.27368 0.27764 0.28161 Eigenvalues --- 0.31938 0.36519 0.41973 0.44089 0.49220 Eigenvalues --- 0.51256 0.51498 0.55388 0.59799 0.69277 Eigenvalues --- 0.96881 Eigenvectors required to have negative eigenvalues: A29 R19 R14 D27 A20 1 -0.53994 0.30606 -0.26876 -0.25854 -0.23417 D21 D29 R9 A22 D30 1 0.22502 -0.20520 0.20192 0.19896 0.19091 RFO step: Lambda0=2.311541438D-03 Lambda=-2.43576796D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.06370373 RMS(Int)= 0.00352305 Iteration 2 RMS(Cart)= 0.00499580 RMS(Int)= 0.00045922 Iteration 3 RMS(Cart)= 0.00002646 RMS(Int)= 0.00045848 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00045848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56334 -0.00109 0.00000 -0.01085 -0.01084 2.55250 R2 2.73672 0.00122 0.00000 0.01087 0.01089 2.74761 R3 2.04984 0.00042 0.00000 0.00218 0.00218 2.05202 R4 2.73987 0.00257 0.00000 0.01846 0.01846 2.75833 R5 2.06108 0.00011 0.00000 0.00020 0.00020 2.06128 R6 2.75315 0.00422 0.00000 0.01399 0.01398 2.76713 R7 2.61946 0.00123 0.00000 -0.03231 -0.03231 2.58714 R8 2.78177 -0.00202 0.00000 0.00486 0.00485 2.78662 R9 2.55831 0.00223 0.00000 -0.01527 -0.01527 2.54304 R10 2.55408 0.00048 0.00000 -0.00702 -0.00702 2.54706 R11 2.05500 0.00027 0.00000 0.00152 0.00152 2.05652 R12 2.05825 -0.00005 0.00000 0.00005 0.00005 2.05830 R13 2.05567 0.00051 0.00000 -0.00946 -0.00946 2.04621 R14 3.33762 0.01339 0.00000 0.20449 0.20449 3.54210 R15 2.06156 -0.00039 0.00000 -0.00576 -0.00576 2.05580 R16 2.02443 0.00181 0.00000 0.00635 0.00635 2.03078 R17 2.03179 0.00152 0.00000 0.00513 0.00513 2.03692 R18 2.65205 0.00305 0.00000 0.00309 0.00309 2.65514 R19 2.64542 0.02989 0.00000 0.12785 0.12785 2.77327 A1 2.09091 0.00068 0.00000 0.00385 0.00384 2.09474 A2 2.13150 -0.00046 0.00000 0.00306 0.00307 2.13456 A3 2.06078 -0.00022 0.00000 -0.00690 -0.00690 2.05388 A4 2.13492 -0.00154 0.00000 -0.00185 -0.00187 2.13304 A5 2.10470 0.00080 0.00000 0.00782 0.00783 2.11253 A6 2.04318 0.00074 0.00000 -0.00604 -0.00603 2.03715 A7 2.06194 0.00068 0.00000 -0.00361 -0.00365 2.05829 A8 2.09097 0.00199 0.00000 -0.00613 -0.00611 2.08486 A9 2.11873 -0.00261 0.00000 0.00977 0.00979 2.12852 A10 2.04468 -0.00077 0.00000 -0.00073 -0.00079 2.04390 A11 2.14348 0.00070 0.00000 -0.00645 -0.00643 2.13705 A12 2.09271 0.00010 0.00000 0.00696 0.00698 2.09969 A13 2.12487 0.00019 0.00000 0.00136 0.00131 2.12618 A14 2.03184 0.00029 0.00000 -0.00210 -0.00209 2.02975 A15 2.12614 -0.00047 0.00000 0.00097 0.00098 2.12712 A16 2.10681 0.00081 0.00000 0.00173 0.00171 2.10852 A17 2.05132 -0.00021 0.00000 -0.00474 -0.00473 2.04659 A18 2.12502 -0.00060 0.00000 0.00300 0.00301 2.12803 A19 2.09802 0.00161 0.00000 0.03689 0.03525 2.13327 A20 1.77711 -0.00523 0.00000 -0.00091 -0.00064 1.77647 A21 2.12180 0.00023 0.00000 0.01082 0.00855 2.13035 A22 1.72156 0.00108 0.00000 -0.02538 -0.02507 1.69649 A23 1.97058 -0.00017 0.00000 0.00093 -0.00190 1.96868 A24 1.61063 0.00077 0.00000 -0.08621 -0.08618 1.52445 A25 2.20405 -0.00195 0.00000 -0.00436 -0.00445 2.19960 A26 2.16618 -0.00163 0.00000 -0.00291 -0.00300 2.16318 A27 1.90865 0.00437 0.00000 0.00515 0.00506 1.91371 A28 2.44219 -0.00161 0.00000 -0.01450 -0.01450 2.42769 A29 2.46253 -0.01520 0.00000 -0.13238 -0.13238 2.33015 D1 0.05778 -0.00050 0.00000 -0.00697 -0.00695 0.05083 D2 -3.11457 -0.00031 0.00000 -0.00969 -0.00970 -3.12427 D3 -3.08582 -0.00038 0.00000 -0.00387 -0.00383 -3.08964 D4 0.02502 -0.00019 0.00000 -0.00659 -0.00658 0.01844 D5 -0.00856 0.00012 0.00000 0.00518 0.00521 -0.00335 D6 3.12460 0.00012 0.00000 0.00363 0.00365 3.12826 D7 3.13496 0.00000 0.00000 0.00219 0.00222 3.13718 D8 -0.01507 0.00000 0.00000 0.00064 0.00066 -0.01440 D9 -0.05126 0.00008 0.00000 -0.00597 -0.00598 -0.05724 D10 -3.03244 -0.00007 0.00000 -0.00709 -0.00711 -3.03955 D11 3.12006 -0.00010 0.00000 -0.00357 -0.00357 3.11649 D12 0.13889 -0.00026 0.00000 -0.00469 -0.00470 0.13419 D13 -0.00210 0.00063 0.00000 0.01987 0.01985 0.01775 D14 -3.07050 0.00019 0.00000 0.02312 0.02309 -3.04741 D15 2.97639 0.00124 0.00000 0.01945 0.01944 2.99583 D16 -0.09200 0.00079 0.00000 0.02269 0.02268 -0.06933 D17 -0.00076 0.00182 0.00000 -0.08688 -0.08650 -0.08727 D18 1.87411 0.00025 0.00000 -0.10375 -0.10376 1.77035 D19 -2.66099 -0.00221 0.00000 -0.20580 -0.20616 -2.86714 D20 -2.97659 0.00133 0.00000 -0.08671 -0.08634 -3.06293 D21 -1.10172 -0.00024 0.00000 -0.10358 -0.10360 -1.20532 D22 0.64637 -0.00269 0.00000 -0.20563 -0.20599 0.44037 D23 0.04960 -0.00096 0.00000 -0.02226 -0.02227 0.02733 D24 -3.11953 -0.00049 0.00000 -0.01253 -0.01252 -3.13205 D25 3.12022 -0.00051 0.00000 -0.02599 -0.02601 3.09421 D26 -0.04890 -0.00003 0.00000 -0.01625 -0.01627 -0.06516 D27 -0.11434 -0.00460 0.00000 0.11135 0.11134 -0.00299 D28 2.91693 0.00569 0.00000 0.08447 0.08447 3.00140 D29 3.10239 -0.00502 0.00000 0.11501 0.11502 -3.06578 D30 -0.14952 0.00527 0.00000 0.08813 0.08814 -0.06138 D31 -0.04561 0.00053 0.00000 0.00964 0.00966 -0.03595 D32 3.10477 0.00053 0.00000 0.01130 0.01133 3.11610 D33 3.12500 0.00002 0.00000 -0.00057 -0.00058 3.12442 D34 -0.00780 0.00001 0.00000 0.00108 0.00109 -0.00671 D35 0.97561 -0.00044 0.00000 0.02749 0.02807 1.00368 D36 3.13084 -0.00001 0.00000 0.05778 0.05679 -3.09555 D37 -1.16997 0.00007 0.00000 0.04015 0.04055 -1.12943 D38 1.47335 0.00281 0.00000 0.01446 0.01446 1.48781 Item Value Threshold Converged? Maximum Force 0.029891 0.000450 NO RMS Force 0.004276 0.000300 NO Maximum Displacement 0.262942 0.001800 NO RMS Displacement 0.064447 0.001200 NO Predicted change in Energy=-1.050376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629431 0.223623 -0.193867 2 6 0 -2.567045 1.095217 0.237013 3 6 0 -3.770574 0.659542 0.938633 4 6 0 -3.982899 -0.779370 1.107856 5 6 0 -2.944845 -1.679316 0.572105 6 6 0 -1.830528 -1.205863 -0.020200 7 1 0 -4.615366 2.634604 1.054140 8 1 0 -0.711416 0.549206 -0.673853 9 1 0 -2.440693 2.170066 0.100849 10 6 0 -4.740711 1.575980 1.244077 11 6 0 -5.108761 -1.284818 1.644431 12 1 0 -3.120400 -2.746053 0.696879 13 1 0 -1.051822 -1.868466 -0.395621 14 1 0 -5.949391 -0.717637 2.000100 15 16 0 -6.767555 0.054669 -0.497232 16 8 0 -7.950118 -0.621294 -0.152625 17 8 0 -6.012970 1.246484 -0.092399 18 1 0 -5.345065 -2.336232 1.667554 19 1 0 -5.523696 1.367798 1.970078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350724 0.000000 3 C 2.461113 1.459646 0.000000 4 C 2.870416 2.505412 1.464304 0.000000 5 C 2.436843 2.820116 2.507275 1.474615 0.000000 6 C 1.453971 2.429730 2.857075 2.467207 1.347845 7 H 4.035612 2.689429 2.151253 3.472481 4.651119 8 H 1.085883 2.138028 3.459875 3.955023 3.392187 9 H 2.129235 1.090781 2.179942 3.477303 3.910753 10 C 3.684646 2.443386 1.369058 2.478005 3.778046 11 C 4.214317 3.755757 2.463621 1.345717 2.447048 12 H 3.440261 3.908074 3.475521 2.186470 1.088263 13 H 2.179719 3.388149 3.944956 3.469552 2.134434 14 H 4.935739 4.223172 2.787575 2.160324 3.462844 15 S 5.149844 4.389321 3.377791 3.320578 4.331662 16 O 6.377042 5.663541 4.505548 4.165648 5.166953 17 O 4.502439 3.464937 2.536901 3.109001 4.291301 18 H 4.880951 4.640979 3.461937 2.143030 2.718934 19 H 4.599684 3.437964 2.153820 2.779894 4.229622 6 7 8 9 10 6 C 0.000000 7 H 4.864023 0.000000 8 H 2.181729 4.751386 0.000000 9 H 3.432761 2.419455 2.493541 0.000000 10 C 4.219741 1.082808 4.579076 2.636283 0.000000 11 C 3.677505 3.994215 5.298559 4.630059 2.912028 12 H 2.133110 5.595895 4.305908 4.998548 4.648097 13 H 1.089205 5.922694 2.457322 4.299440 5.306668 14 H 4.613568 3.729877 6.015920 4.925133 2.700584 15 S 5.117689 3.700640 6.078863 4.853281 3.074839 16 O 6.148873 4.814325 7.351228 6.181399 4.132684 17 O 4.848922 2.279195 5.378732 3.694795 1.874400 18 H 4.059337 5.061418 5.939583 5.585397 3.981204 19 H 4.921832 1.807983 5.551441 3.693583 1.087880 11 12 13 14 15 11 C 0.000000 12 H 2.643226 0.000000 13 H 4.578342 2.498546 0.000000 14 H 1.074641 3.716994 5.572259 0.000000 15 S 3.022010 4.750967 6.031449 2.739072 0.000000 16 O 3.426804 5.344383 7.014341 2.940478 1.405039 17 O 3.200259 4.993023 5.865821 2.870603 1.467552 18 H 1.077890 2.461564 4.786171 1.759446 3.525080 19 H 2.704550 4.931596 6.005631 2.128651 3.059267 16 17 18 19 16 O 0.000000 17 O 2.691609 0.000000 18 H 3.611144 4.047145 0.000000 19 H 3.788123 2.123186 3.720655 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 2.936927 0.544269 -0.695847 2 6 0 1.971751 1.297789 -0.125671 3 6 0 0.855722 0.708313 0.607517 4 6 0 0.760487 -0.752155 0.653851 5 6 0 1.820187 -1.516613 -0.029618 6 6 0 2.852496 -0.906354 -0.644930 7 1 0 -0.119243 2.592854 0.962254 8 1 0 3.792605 0.982304 -1.200904 9 1 0 2.010113 2.387077 -0.167908 10 6 0 -0.153956 1.514969 1.059376 11 6 0 -0.284953 -1.390130 1.211524 12 1 0 1.731480 -2.600695 0.005220 13 1 0 3.648416 -1.469764 -1.130159 14 1 0 -1.136986 -0.924570 1.672119 15 16 0 -2.184092 0.000290 -0.683877 16 8 0 -3.287252 -0.794364 -0.329334 17 8 0 -1.490766 1.206880 -0.217886 18 1 0 -0.442421 -2.454720 1.150706 19 1 0 -0.866312 1.182213 1.811243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8793392 0.6458597 0.5668586 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 334.0280993515 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008657 -0.003131 -0.003014 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.708801260993E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 0.000432969 -0.002162435 0.000079058 2 6 0.001910293 0.001911374 0.002149549 3 6 0.001211167 0.002449000 -0.008793108 4 6 0.005577897 -0.001848216 -0.000090974 5 6 -0.002004316 0.000570664 0.004845968 6 6 0.001714258 0.001166726 -0.001532464 7 1 -0.000815958 0.000676295 -0.002902087 8 1 -0.000109509 0.000226613 -0.000629919 9 1 -0.000120105 0.000023028 -0.000241089 10 6 0.009746512 0.001552816 0.020441878 11 6 -0.014686324 -0.004695557 -0.011400040 12 1 0.000406070 -0.000183363 0.000147972 13 1 -0.000237461 -0.000186961 -0.000152242 14 1 0.003403595 0.002700384 0.006625452 15 16 0.024168032 0.021750363 0.005788214 16 8 -0.002770290 0.002145379 0.002066661 17 8 -0.031328991 -0.024561192 -0.020011113 18 1 0.004010163 -0.001782414 0.003418027 19 1 -0.000508001 0.000247497 0.000190257 ------------------------------------------------------------------- Cartesian Forces: Max 0.031328991 RMS 0.008635373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.032575065 RMS 0.004451756 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20160 -0.01524 0.00907 0.01051 0.01229 Eigenvalues --- 0.01352 0.01654 0.02146 0.02179 0.02707 Eigenvalues --- 0.02799 0.02865 0.02964 0.03933 0.05337 Eigenvalues --- 0.06857 0.07310 0.08191 0.09349 0.09852 Eigenvalues --- 0.10942 0.11153 0.11200 0.11271 0.12023 Eigenvalues --- 0.14022 0.14811 0.15354 0.15653 0.16232 Eigenvalues --- 0.16944 0.21604 0.25615 0.26231 0.26397 Eigenvalues --- 0.26527 0.26918 0.27382 0.27829 0.28162 Eigenvalues --- 0.31924 0.39194 0.42329 0.44630 0.49262 Eigenvalues --- 0.51323 0.51526 0.55393 0.59831 0.69302 Eigenvalues --- 0.96675 Eigenvectors required to have negative eigenvalues: A29 R14 R19 D27 D21 1 0.49852 0.31665 -0.29040 0.27462 -0.24283 A20 D29 A22 R9 D18 1 0.22649 0.22425 -0.20165 -0.19865 -0.17226 RFO step: Lambda0=6.418868836D-05 Lambda=-2.90233754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.05218149 RMS(Int)= 0.00479058 Iteration 2 RMS(Cart)= 0.00717672 RMS(Int)= 0.00115924 Iteration 3 RMS(Cart)= 0.00003833 RMS(Int)= 0.00115911 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55250 0.00153 0.00000 -0.00305 -0.00304 2.54946 R2 2.74761 -0.00032 0.00000 0.00064 0.00065 2.74826 R3 2.05202 0.00025 0.00000 0.00150 0.00150 2.05352 R4 2.75833 0.00128 0.00000 0.01024 0.01024 2.76857 R5 2.06128 0.00004 0.00000 0.00016 0.00016 2.06144 R6 2.76713 0.00498 0.00000 0.00870 0.00869 2.77582 R7 2.58714 0.00353 0.00000 -0.01118 -0.01118 2.57597 R8 2.78662 -0.00202 0.00000 -0.00663 -0.00664 2.77998 R9 2.54304 0.00696 0.00000 0.02198 0.02198 2.56502 R10 2.54706 0.00211 0.00000 0.00106 0.00106 2.54812 R11 2.05652 0.00013 0.00000 0.00120 0.00120 2.05772 R12 2.05830 0.00000 0.00000 0.00019 0.00019 2.05849 R13 2.04621 0.00108 0.00000 -0.01202 -0.01202 2.03419 R14 3.54210 0.01553 0.00000 0.23797 0.23797 3.78008 R15 2.05580 0.00045 0.00000 -0.01153 -0.01153 2.04426 R16 2.03078 0.00096 0.00000 0.01067 0.01067 2.04145 R17 2.03692 0.00093 0.00000 0.00754 0.00754 2.04446 R18 2.65514 0.00181 0.00000 0.01110 0.01110 2.66624 R19 2.77327 -0.03258 0.00000 -0.09086 -0.09086 2.68241 A1 2.09474 0.00046 0.00000 0.00175 0.00173 2.09647 A2 2.13456 -0.00042 0.00000 -0.00019 -0.00017 2.13439 A3 2.05388 -0.00004 0.00000 -0.00157 -0.00155 2.05232 A4 2.13304 -0.00076 0.00000 0.00120 0.00116 2.13420 A5 2.11253 0.00038 0.00000 0.00238 0.00240 2.11493 A6 2.03715 0.00040 0.00000 -0.00356 -0.00354 2.03361 A7 2.05829 -0.00001 0.00000 -0.00688 -0.00696 2.05133 A8 2.08486 0.00201 0.00000 -0.00706 -0.00702 2.07784 A9 2.12852 -0.00186 0.00000 0.01292 0.01294 2.14146 A10 2.04390 -0.00048 0.00000 0.00311 0.00298 2.04688 A11 2.13705 0.00190 0.00000 -0.00012 -0.00012 2.13693 A12 2.09969 -0.00135 0.00000 -0.00415 -0.00416 2.09554 A13 2.12618 0.00043 0.00000 0.00191 0.00182 2.12799 A14 2.02975 0.00012 0.00000 0.00191 0.00191 2.03166 A15 2.12712 -0.00055 0.00000 -0.00360 -0.00360 2.12353 A16 2.10852 0.00041 0.00000 -0.00079 -0.00083 2.10769 A17 2.04659 0.00003 0.00000 0.00040 0.00042 2.04701 A18 2.12803 -0.00044 0.00000 0.00035 0.00037 2.12839 A19 2.13327 0.00017 0.00000 -0.00447 -0.00858 2.12469 A20 1.77647 -0.00330 0.00000 -0.08203 -0.08190 1.69458 A21 2.13035 0.00065 0.00000 0.01936 0.01303 2.14338 A22 1.69649 -0.00094 0.00000 0.00600 0.00541 1.70190 A23 1.96868 0.00004 0.00000 0.03909 0.03532 2.00400 A24 1.52445 0.00206 0.00000 -0.07627 -0.07586 1.44859 A25 2.19960 -0.00116 0.00000 -0.00955 -0.01272 2.18687 A26 2.16318 -0.00121 0.00000 -0.00448 -0.00766 2.15552 A27 1.91371 0.00334 0.00000 0.02999 0.02681 1.94052 A28 2.42769 -0.00914 0.00000 -0.05092 -0.05092 2.37676 A29 2.33015 -0.00561 0.00000 -0.06517 -0.06517 2.26498 D1 0.05083 -0.00077 0.00000 -0.00858 -0.00855 0.04228 D2 -3.12427 -0.00012 0.00000 -0.00784 -0.00782 -3.13209 D3 -3.08964 -0.00076 0.00000 -0.00782 -0.00779 -3.09743 D4 0.01844 -0.00011 0.00000 -0.00708 -0.00706 0.01138 D5 -0.00335 0.00001 0.00000 0.00897 0.00899 0.00564 D6 3.12826 0.00020 0.00000 0.00464 0.00465 3.13290 D7 3.13718 -0.00001 0.00000 0.00824 0.00827 -3.13774 D8 -0.01440 0.00019 0.00000 0.00391 0.00392 -0.01048 D9 -0.05724 0.00066 0.00000 -0.01053 -0.01049 -0.06773 D10 -3.03955 -0.00013 0.00000 -0.00476 -0.00481 -3.04435 D11 3.11649 0.00003 0.00000 -0.01134 -0.01128 3.10521 D12 0.13419 -0.00075 0.00000 -0.00558 -0.00560 0.12858 D13 0.01775 0.00019 0.00000 0.02827 0.02824 0.04599 D14 -3.04741 -0.00086 0.00000 0.04591 0.04591 -3.00150 D15 2.99583 0.00138 0.00000 0.02036 0.02032 3.01615 D16 -0.06933 0.00033 0.00000 0.03800 0.03799 -0.03133 D17 -0.08727 0.00249 0.00000 0.03587 0.03589 -0.05137 D18 1.77035 -0.00098 0.00000 -0.01740 -0.01695 1.75340 D19 -2.86714 -0.00045 0.00000 -0.15734 -0.15785 -3.02499 D20 -3.06293 0.00148 0.00000 0.04384 0.04388 -3.01905 D21 -1.20532 -0.00200 0.00000 -0.00943 -0.00896 -1.21428 D22 0.44037 -0.00147 0.00000 -0.14937 -0.14986 0.29052 D23 0.02733 -0.00091 0.00000 -0.02907 -0.02911 -0.00178 D24 -3.13205 -0.00055 0.00000 -0.01488 -0.01488 3.13626 D25 3.09421 0.00027 0.00000 -0.04613 -0.04617 3.04805 D26 -0.06516 0.00063 0.00000 -0.03194 -0.03194 -0.09710 D27 -0.00299 -0.00547 0.00000 -0.04996 -0.04991 -0.05290 D28 3.00140 0.00464 0.00000 0.11488 0.11487 3.11627 D29 -3.06578 -0.00660 0.00000 -0.03209 -0.03207 -3.09785 D30 -0.06138 0.00351 0.00000 0.13275 0.13271 0.07133 D31 -0.03595 0.00081 0.00000 0.01049 0.01048 -0.02547 D32 3.11610 0.00060 0.00000 0.01502 0.01503 3.13113 D33 3.12442 0.00042 0.00000 -0.00455 -0.00456 3.11986 D34 -0.00671 0.00021 0.00000 -0.00002 -0.00001 -0.00672 D35 1.00368 0.00021 0.00000 0.02783 0.03020 1.03388 D36 -3.09555 -0.00093 0.00000 0.00042 0.00067 -3.09488 D37 -1.12943 -0.00065 0.00000 0.03086 0.02824 -1.10119 D38 1.48781 0.00209 0.00000 0.05692 0.05692 1.54473 Item Value Threshold Converged? Maximum Force 0.032575 0.000450 NO RMS Force 0.004452 0.000300 NO Maximum Displacement 0.205493 0.001800 NO RMS Displacement 0.050131 0.001200 NO Predicted change in Energy=-1.099135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651744 0.228759 -0.205824 2 6 0 -2.570383 1.104170 0.252290 3 6 0 -3.770250 0.673178 0.974083 4 6 0 -3.995765 -0.771470 1.114803 5 6 0 -2.966552 -1.670679 0.570486 6 6 0 -1.858108 -1.200890 -0.036848 7 1 0 -4.574515 2.647762 1.095506 8 1 0 -0.742070 0.550316 -0.705785 9 1 0 -2.437347 2.179626 0.127037 10 6 0 -4.711401 1.601273 1.307307 11 6 0 -5.146747 -1.282760 1.620983 12 1 0 -3.145580 -2.738411 0.687082 13 1 0 -1.091185 -1.866208 -0.431520 14 1 0 -5.972121 -0.701362 2.005369 15 16 0 -6.658812 -0.011628 -0.496975 16 8 0 -7.873161 -0.631278 -0.133560 17 8 0 -5.990959 1.199295 -0.176765 18 1 0 -5.340109 -2.343382 1.711301 19 1 0 -5.566478 1.371829 1.928949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349115 0.000000 3 C 2.465311 1.465066 0.000000 4 C 2.870357 2.508718 1.468900 0.000000 5 C 2.437056 2.820990 2.510475 1.471101 0.000000 6 C 1.454317 2.429864 2.861888 2.465822 1.348408 7 H 4.010938 2.666502 2.135548 3.467920 4.637901 8 H 1.086677 2.137146 3.465101 3.955779 3.392640 9 H 2.129284 1.090868 2.182545 3.480418 3.911720 10 C 3.678975 2.438058 1.363144 2.485779 3.780618 11 C 4.223383 3.769404 2.477684 1.357349 2.450974 12 H 3.439903 3.909645 3.480161 2.185089 1.088897 13 H 2.180380 3.388034 3.949885 3.467874 2.135240 14 H 4.941676 4.231436 2.793053 2.168872 3.468704 15 S 5.021284 4.303680 3.313120 3.204218 4.186252 16 O 6.280997 5.592863 4.445487 4.075815 5.064667 17 O 4.446524 3.448692 2.555934 3.087533 4.235820 18 H 4.888284 4.656791 3.479595 2.152668 2.718044 19 H 4.603152 3.443749 2.150887 2.779155 4.226333 6 7 8 9 10 6 C 0.000000 7 H 4.844916 0.000000 8 H 2.181683 4.725628 0.000000 9 H 3.433696 2.392607 2.494436 0.000000 10 C 4.219022 1.076446 4.573033 2.626565 0.000000 11 C 3.683783 4.006567 5.308032 4.643365 2.933524 12 H 2.132049 5.587443 4.304959 5.000233 4.655032 13 H 1.089305 5.902654 2.456968 4.300339 5.305931 14 H 4.620095 3.741361 6.022498 4.931819 2.716400 15 S 4.967175 3.735324 5.947035 4.797057 3.106331 16 O 6.042738 4.810797 7.250936 6.125126 4.130025 17 O 4.781310 2.392289 5.315250 3.698852 2.000331 18 H 4.060252 5.086929 5.946239 5.602992 4.014821 19 H 4.922931 1.818412 5.558023 3.700119 1.081777 11 12 13 14 15 11 C 0.000000 12 H 2.644950 0.000000 13 H 4.582659 2.496508 0.000000 14 H 1.080286 3.725155 5.578426 0.000000 15 S 2.896180 4.602188 5.868750 2.684959 0.000000 16 O 3.306990 5.240561 6.899931 2.862496 1.410914 17 O 3.178866 4.934363 5.785327 2.893883 1.419471 18 H 1.081880 2.453778 4.782545 1.783857 3.471676 19 H 2.705155 4.929204 6.007075 2.113884 2.998709 16 17 18 19 16 O 0.000000 17 O 2.625937 0.000000 18 H 3.570877 4.066811 0.000000 19 H 3.686078 2.154990 3.728459 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 2.900916 0.502359 -0.707283 2 6 0 1.967047 1.283176 -0.125625 3 6 0 0.846083 0.726894 0.636222 4 6 0 0.714001 -0.735403 0.679908 5 6 0 1.753470 -1.526749 0.003585 6 6 0 2.788980 -0.945868 -0.635557 7 1 0 -0.059979 2.633436 0.959822 8 1 0 3.754301 0.915492 -1.238245 9 1 0 2.029265 2.371087 -0.176312 10 6 0 -0.121774 1.567827 1.099091 11 6 0 -0.368415 -1.352894 1.217938 12 1 0 1.644408 -2.609210 0.049191 13 1 0 3.564022 -1.531628 -1.128285 14 1 0 -1.197561 -0.853565 1.697736 15 16 0 -2.092274 -0.027929 -0.695341 16 8 0 -3.241351 -0.746855 -0.303619 17 8 0 -1.474676 1.195792 -0.326592 18 1 0 -0.493959 -2.427261 1.238858 19 1 0 -0.917742 1.240943 1.754699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8584563 0.6679121 0.5864049 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 335.0888167545 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.011248 0.003533 0.005192 Ang= 1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465700612949E-03 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653634 -0.001519759 0.000092326 2 6 0.002662518 0.001768340 0.004048699 3 6 -0.000445418 0.003546330 -0.007848788 4 6 -0.008961932 -0.005630373 0.004187710 5 6 -0.000151475 -0.000357057 0.003496079 6 6 0.000633337 0.000244102 -0.001177928 7 1 -0.001564542 0.003423536 -0.000625087 8 1 -0.000232942 0.000240160 -0.000664490 9 1 -0.000132513 0.000015039 -0.000423516 10 6 0.012005473 -0.004647639 0.013344711 11 6 0.002073913 0.001941048 -0.006814009 12 1 0.000397174 -0.000147054 0.000398912 13 1 -0.000152597 -0.000171555 0.000085279 14 1 0.004084657 -0.000035665 0.003665687 15 16 -0.001092213 -0.007956696 -0.002929597 16 8 -0.000917163 0.001031911 -0.000081086 17 8 -0.010242173 0.004856554 -0.010919719 18 1 0.001606941 0.001468005 -0.000705327 19 1 -0.000224679 0.001930774 0.002870143 ------------------------------------------------------------------- Cartesian Forces: Max 0.013344711 RMS 0.004254260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018587758 RMS 0.002750755 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20246 0.00746 0.00965 0.01192 0.01281 Eigenvalues --- 0.01350 0.01646 0.02143 0.02195 0.02706 Eigenvalues --- 0.02801 0.02863 0.02965 0.03959 0.05376 Eigenvalues --- 0.06868 0.07317 0.08145 0.09352 0.09854 Eigenvalues --- 0.10941 0.11153 0.11205 0.11275 0.12045 Eigenvalues --- 0.14006 0.14666 0.15364 0.15695 0.16580 Eigenvalues --- 0.16986 0.21622 0.25614 0.26230 0.26403 Eigenvalues --- 0.26530 0.26920 0.27423 0.27895 0.28163 Eigenvalues --- 0.32003 0.40483 0.43115 0.46411 0.49423 Eigenvalues --- 0.51374 0.51612 0.55400 0.60360 0.69343 Eigenvalues --- 0.96472 Eigenvectors required to have negative eigenvalues: A29 R14 R19 D27 D21 1 -0.49367 -0.33357 0.29799 -0.27295 0.24391 D29 A20 A22 R9 D18 1 -0.22456 -0.22003 0.19779 0.19538 0.17441 RFO step: Lambda0=1.784530149D-04 Lambda=-7.86938808D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.04393421 RMS(Int)= 0.00571275 Iteration 2 RMS(Cart)= 0.00855616 RMS(Int)= 0.00063954 Iteration 3 RMS(Cart)= 0.00001733 RMS(Int)= 0.00063947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54946 0.00162 0.00000 0.00231 0.00234 2.55179 R2 2.74826 0.00044 0.00000 -0.00264 -0.00262 2.74564 R3 2.05352 0.00018 0.00000 0.00137 0.00137 2.05489 R4 2.76857 0.00097 0.00000 0.00275 0.00277 2.77134 R5 2.06144 0.00005 0.00000 0.00012 0.00012 2.06156 R6 2.77582 0.00256 0.00000 0.01228 0.01227 2.78809 R7 2.57597 0.00088 0.00000 -0.02122 -0.02122 2.55474 R8 2.77998 -0.00057 0.00000 -0.00437 -0.00440 2.77558 R9 2.56502 -0.00929 0.00000 -0.00978 -0.00978 2.55524 R10 2.54812 0.00105 0.00000 0.00324 0.00322 2.55135 R11 2.05772 0.00012 0.00000 0.00123 0.00123 2.05895 R12 2.05849 -0.00003 0.00000 0.00041 0.00041 2.05890 R13 2.03419 0.00325 0.00000 0.00135 0.00135 2.03554 R14 3.78008 0.01859 0.00000 0.24886 0.24886 4.02893 R15 2.04426 0.00142 0.00000 -0.00150 -0.00150 2.04276 R16 2.04145 -0.00184 0.00000 0.00015 0.00015 2.04160 R17 2.04446 -0.00179 0.00000 0.00011 0.00011 2.04457 R18 2.66624 0.00032 0.00000 0.00979 0.00979 2.67604 R19 2.68241 0.00753 0.00000 0.02818 0.02818 2.71059 A1 2.09647 0.00044 0.00000 0.00152 0.00148 2.09795 A2 2.13439 -0.00045 0.00000 -0.00261 -0.00259 2.13180 A3 2.05232 0.00001 0.00000 0.00110 0.00111 2.05343 A4 2.13420 -0.00088 0.00000 -0.00165 -0.00173 2.13248 A5 2.11493 0.00036 0.00000 0.00283 0.00281 2.11774 A6 2.03361 0.00054 0.00000 -0.00074 -0.00076 2.03285 A7 2.05133 0.00020 0.00000 0.00052 0.00044 2.05177 A8 2.07784 0.00309 0.00000 0.01206 0.01210 2.08993 A9 2.14146 -0.00304 0.00000 -0.01134 -0.01133 2.13013 A10 2.04688 0.00007 0.00000 -0.00364 -0.00376 2.04312 A11 2.13693 0.00028 0.00000 0.00801 0.00806 2.14499 A12 2.09554 -0.00025 0.00000 -0.00467 -0.00462 2.09092 A13 2.12799 -0.00004 0.00000 0.00290 0.00278 2.13077 A14 2.03166 0.00021 0.00000 0.00112 0.00118 2.03284 A15 2.12353 -0.00018 0.00000 -0.00401 -0.00395 2.11958 A16 2.10769 0.00027 0.00000 0.00065 0.00056 2.10825 A17 2.04701 0.00012 0.00000 0.00179 0.00182 2.04883 A18 2.12839 -0.00039 0.00000 -0.00237 -0.00233 2.12607 A19 2.12469 0.00089 0.00000 0.02638 0.02445 2.14914 A20 1.69458 0.00263 0.00000 -0.03333 -0.03265 1.66193 A21 2.14338 0.00067 0.00000 0.01232 0.00922 2.15260 A22 1.70190 -0.00294 0.00000 -0.00811 -0.00755 1.69435 A23 2.00400 -0.00179 0.00000 -0.02079 -0.02303 1.98097 A24 1.44859 0.00145 0.00000 -0.07330 -0.07291 1.37568 A25 2.18687 -0.00076 0.00000 -0.00688 -0.00901 2.17786 A26 2.15552 -0.00113 0.00000 -0.01229 -0.01443 2.14109 A27 1.94052 0.00180 0.00000 0.01653 0.01438 1.95489 A28 2.37676 -0.00253 0.00000 -0.04945 -0.04945 2.32731 A29 2.26498 0.00209 0.00000 -0.12074 -0.12074 2.14424 D1 0.04228 -0.00084 0.00000 -0.02004 -0.02004 0.02224 D2 -3.13209 0.00012 0.00000 -0.00348 -0.00351 -3.13560 D3 -3.09743 -0.00094 0.00000 -0.02410 -0.02406 -3.12149 D4 0.01138 0.00002 0.00000 -0.00755 -0.00753 0.00385 D5 0.00564 -0.00020 0.00000 0.00796 0.00802 0.01366 D6 3.13290 0.00028 0.00000 0.01304 0.01311 -3.13717 D7 -3.13774 -0.00010 0.00000 0.01183 0.01186 -3.12588 D8 -0.01048 0.00038 0.00000 0.01691 0.01695 0.00647 D9 -0.06773 0.00124 0.00000 0.00433 0.00432 -0.06341 D10 -3.04435 -0.00005 0.00000 -0.00258 -0.00267 -3.04702 D11 3.10521 0.00032 0.00000 -0.01156 -0.01152 3.09368 D12 0.12858 -0.00097 0.00000 -0.01847 -0.01851 0.11008 D13 0.04599 -0.00060 0.00000 0.02200 0.02198 0.06797 D14 -3.00150 -0.00178 0.00000 0.02597 0.02598 -2.97551 D15 3.01615 0.00138 0.00000 0.03161 0.03155 3.04770 D16 -0.03133 0.00019 0.00000 0.03558 0.03555 0.00421 D17 -0.05137 0.00051 0.00000 0.01294 0.01318 -0.03819 D18 1.75340 -0.00105 0.00000 -0.01177 -0.01183 1.74157 D19 -3.02499 0.00241 0.00000 -0.11943 -0.11963 3.13857 D20 -3.01905 -0.00122 0.00000 0.00432 0.00457 -3.01448 D21 -1.21428 -0.00278 0.00000 -0.02039 -0.02044 -1.23472 D22 0.29052 0.00069 0.00000 -0.12806 -0.12824 0.16228 D23 -0.00178 -0.00035 0.00000 -0.03451 -0.03451 -0.03630 D24 3.13626 -0.00044 0.00000 -0.03066 -0.03062 3.10564 D25 3.04805 0.00084 0.00000 -0.03766 -0.03766 3.01038 D26 -0.09710 0.00075 0.00000 -0.03380 -0.03377 -0.13087 D27 -0.05290 -0.00358 0.00000 -0.06890 -0.06880 -0.12170 D28 3.11627 0.00064 0.00000 0.06208 0.06193 -3.10499 D29 -3.09785 -0.00482 0.00000 -0.06491 -0.06476 3.12058 D30 0.07133 -0.00060 0.00000 0.06607 0.06596 0.13729 D31 -0.02547 0.00079 0.00000 0.01998 0.02005 -0.00542 D32 3.13113 0.00027 0.00000 0.01463 0.01469 -3.13736 D33 3.11986 0.00088 0.00000 0.01591 0.01595 3.13581 D34 -0.00672 0.00036 0.00000 0.01056 0.01060 0.00387 D35 1.03388 -0.00048 0.00000 0.01841 0.01944 1.05332 D36 -3.09488 0.00038 0.00000 0.03581 0.03562 -3.05926 D37 -1.10119 -0.00108 0.00000 0.00884 0.00800 -1.09319 D38 1.54473 0.00176 0.00000 0.07478 0.07478 1.61951 Item Value Threshold Converged? Maximum Force 0.018588 0.000450 NO RMS Force 0.002751 0.000300 NO Maximum Displacement 0.176871 0.001800 NO RMS Displacement 0.041603 0.001200 NO Predicted change in Energy=-4.085646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655887 0.226486 -0.210746 2 6 0 -2.555914 1.112194 0.267713 3 6 0 -3.761062 0.689118 0.988363 4 6 0 -4.010627 -0.759972 1.109346 5 6 0 -2.983261 -1.662075 0.572664 6 6 0 -1.875068 -1.200208 -0.044907 7 1 0 -4.567795 2.663430 1.165199 8 1 0 -0.753315 0.541552 -0.728958 9 1 0 -2.412664 2.187104 0.148641 10 6 0 -4.683781 1.608603 1.350031 11 6 0 -5.171082 -1.268456 1.581749 12 1 0 -3.160866 -2.729716 0.698033 13 1 0 -1.117585 -1.873502 -0.444851 14 1 0 -5.971483 -0.682731 2.010090 15 16 0 -6.607071 -0.084133 -0.482127 16 8 0 -7.836332 -0.661884 -0.081560 17 8 0 -6.008363 1.202007 -0.270361 18 1 0 -5.338055 -2.330877 1.699950 19 1 0 -5.593077 1.361198 1.879651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350351 0.000000 3 C 2.466506 1.466530 0.000000 4 C 2.874116 2.515858 1.475392 0.000000 5 C 2.437687 2.823506 2.511153 1.468774 0.000000 6 C 1.452928 2.430738 2.862547 2.467128 1.350114 7 H 4.038704 2.694343 2.140093 3.468896 4.644550 8 H 1.087403 2.137369 3.466627 3.960228 3.394532 9 H 2.132109 1.090931 2.183408 3.487362 3.914276 10 C 3.676196 2.438371 1.351912 2.474109 3.767413 11 C 4.219536 3.772702 2.484423 1.352174 2.441259 12 H 3.439473 3.912980 3.483239 2.184300 1.089550 13 H 2.180488 3.389825 3.950834 3.467732 2.135600 14 H 4.937930 4.233644 2.794970 2.159227 3.457568 15 S 4.968335 4.290144 3.295455 3.119466 4.090780 16 O 6.245301 5.581412 4.424677 4.007979 4.998068 17 O 4.460856 3.495282 2.626367 3.121523 4.250282 18 H 4.873318 4.652563 3.480464 2.139771 2.695018 19 H 4.599869 3.447420 2.145312 2.756243 4.202324 6 7 8 9 10 6 C 0.000000 7 H 4.862390 0.000000 8 H 2.181739 4.758198 0.000000 9 H 3.435164 2.429994 2.496289 0.000000 10 C 4.210005 1.077161 4.572675 2.633624 0.000000 11 C 3.676190 3.999649 5.303975 4.647963 2.927221 12 H 2.131814 5.593185 4.305090 5.003675 4.643855 13 H 1.089523 5.922834 2.458841 4.303252 5.297585 14 H 4.612094 3.725718 6.019180 4.936207 2.709993 15 S 4.881459 3.797556 5.892271 4.811386 3.149794 16 O 5.985633 4.826537 7.213633 6.130734 4.140428 17 O 4.785979 2.504361 5.316205 3.751670 2.132019 18 H 4.039210 5.081571 5.930454 5.601484 4.008743 19 H 4.907985 1.804841 5.558772 3.713966 1.080983 11 12 13 14 15 11 C 0.000000 12 H 2.637651 0.000000 13 H 4.572092 2.492846 0.000000 14 H 1.080366 3.716344 5.568213 0.000000 15 S 2.779257 4.502024 5.773880 2.640726 0.000000 16 O 3.199701 5.171429 6.836779 2.802338 1.416097 17 O 3.199146 4.950200 5.780044 2.958725 1.434383 18 H 1.081938 2.429622 4.756231 1.792708 3.379307 19 H 2.679907 4.903820 5.991378 2.082750 2.948755 16 17 18 19 16 O 0.000000 17 O 2.617481 0.000000 18 H 3.492950 4.100330 0.000000 19 H 3.601583 2.195531 3.705232 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 2.896626 0.453478 -0.710704 2 6 0 1.993098 1.268167 -0.124728 3 6 0 0.855832 0.749740 0.642455 4 6 0 0.675528 -0.713788 0.690994 5 6 0 1.702940 -1.535665 0.038123 6 6 0 2.748577 -0.988912 -0.618011 7 1 0 -0.019776 2.671719 0.987866 8 1 0 3.749824 0.838722 -1.263954 9 1 0 2.083200 2.353566 -0.187354 10 6 0 -0.079285 1.603806 1.115525 11 6 0 -0.429646 -1.301057 1.202933 12 1 0 1.578688 -2.615745 0.109592 13 1 0 3.506162 -1.602788 -1.104099 14 1 0 -1.224518 -0.778107 1.714688 15 16 0 -2.044380 -0.066610 -0.692600 16 8 0 -3.219896 -0.721962 -0.252139 17 8 0 -1.487636 1.231179 -0.441139 18 1 0 -0.543981 -2.375033 1.266917 19 1 0 -0.941284 1.285076 1.684643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8461412 0.6778775 0.5940249 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 335.1748795928 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.012223 0.001838 0.004996 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.306559122077E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000819098 0.001450441 0.000295992 2 6 0.004219904 0.000183237 0.003336031 3 6 0.001150347 -0.001411212 -0.007423587 4 6 -0.002878296 -0.001547019 -0.000208830 5 6 0.003005262 -0.001068628 0.000919285 6 6 -0.001159352 -0.001562085 0.000379339 7 1 0.000310088 0.002558232 -0.000054365 8 1 -0.000199818 0.000155684 -0.000307342 9 1 -0.000044762 -0.000082247 -0.000216749 10 6 0.003037468 0.000727347 0.007760185 11 6 0.002115258 0.001403865 0.002317356 12 1 0.000278648 -0.000047327 0.000117938 13 1 -0.000031906 -0.000082590 0.000208012 14 1 0.001618255 -0.000618108 0.002192376 15 16 0.001868522 0.004253328 -0.001252209 16 8 0.000625811 0.001258422 -0.000718510 17 8 -0.012225614 -0.008226664 -0.009263432 18 1 -0.001307242 0.000943911 -0.002805250 19 1 0.000436522 0.001711413 0.004723760 ------------------------------------------------------------------- Cartesian Forces: Max 0.012225614 RMS 0.003181707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015101869 RMS 0.002400002 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20117 0.00839 0.01063 0.01171 0.01239 Eigenvalues --- 0.01496 0.01933 0.02184 0.02426 0.02705 Eigenvalues --- 0.02800 0.02861 0.02965 0.03979 0.05433 Eigenvalues --- 0.06806 0.07313 0.08022 0.09362 0.09841 Eigenvalues --- 0.10942 0.11153 0.11206 0.11263 0.12059 Eigenvalues --- 0.13963 0.14421 0.15361 0.15684 0.16706 Eigenvalues --- 0.17047 0.21637 0.25608 0.26230 0.26403 Eigenvalues --- 0.26532 0.26918 0.27421 0.27897 0.28163 Eigenvalues --- 0.32030 0.40808 0.43111 0.46392 0.49419 Eigenvalues --- 0.51360 0.51631 0.55397 0.60330 0.69336 Eigenvalues --- 0.96236 Eigenvectors required to have negative eigenvalues: A29 R14 R19 D27 D21 1 0.45701 0.40081 -0.28963 0.25550 -0.24929 D29 A20 A22 D22 R9 1 0.20889 0.20721 -0.19884 -0.19726 -0.19563 RFO step: Lambda0=7.722560123D-04 Lambda=-3.43919480D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04949306 RMS(Int)= 0.00216948 Iteration 2 RMS(Cart)= 0.00221572 RMS(Int)= 0.00042829 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00042821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55179 -0.00074 0.00000 -0.00430 -0.00432 2.54748 R2 2.74564 0.00159 0.00000 0.00360 0.00351 2.74914 R3 2.05489 0.00003 0.00000 0.00066 0.00066 2.05556 R4 2.77134 0.00103 0.00000 0.00316 0.00323 2.77457 R5 2.06156 -0.00006 0.00000 -0.00073 -0.00073 2.06083 R6 2.78809 0.00091 0.00000 -0.01126 -0.01117 2.77692 R7 2.55474 0.00593 0.00000 0.01868 0.01868 2.57343 R8 2.77558 0.00165 0.00000 0.00019 0.00021 2.77579 R9 2.55524 -0.00214 0.00000 0.01711 0.01711 2.57235 R10 2.55135 -0.00118 0.00000 -0.00336 -0.00343 2.54792 R11 2.05895 0.00001 0.00000 -0.00010 -0.00010 2.05885 R12 2.05890 -0.00005 0.00000 0.00034 0.00034 2.05924 R13 2.03554 0.00255 0.00000 0.00290 0.00290 2.03844 R14 4.02893 0.01510 0.00000 0.16547 0.16547 4.19440 R15 2.04276 0.00156 0.00000 -0.00162 -0.00162 2.04114 R16 2.04160 -0.00066 0.00000 0.00223 0.00223 2.04383 R17 2.04457 -0.00103 0.00000 -0.00118 -0.00118 2.04338 R18 2.67604 -0.00126 0.00000 0.00525 0.00525 2.68129 R19 2.71059 -0.00569 0.00000 -0.00886 -0.00886 2.70173 A1 2.09795 0.00060 0.00000 0.00208 0.00200 2.09995 A2 2.13180 -0.00047 0.00000 -0.00026 -0.00022 2.13158 A3 2.05343 -0.00013 0.00000 -0.00181 -0.00178 2.05166 A4 2.13248 -0.00036 0.00000 -0.00610 -0.00607 2.12641 A5 2.11774 0.00010 0.00000 0.00426 0.00418 2.12192 A6 2.03285 0.00027 0.00000 0.00208 0.00199 2.03485 A7 2.05177 -0.00019 0.00000 0.00530 0.00489 2.05666 A8 2.08993 0.00154 0.00000 -0.00826 -0.00900 2.08094 A9 2.13013 -0.00111 0.00000 0.01200 0.01134 2.14147 A10 2.04312 0.00031 0.00000 0.00182 0.00194 2.04506 A11 2.14499 -0.00181 0.00000 -0.01090 -0.01099 2.13401 A12 2.09092 0.00158 0.00000 0.00838 0.00831 2.09923 A13 2.13077 -0.00050 0.00000 -0.00397 -0.00401 2.12676 A14 2.03284 0.00045 0.00000 0.00045 0.00045 2.03328 A15 2.11958 0.00005 0.00000 0.00352 0.00352 2.12310 A16 2.10825 0.00020 0.00000 0.00148 0.00133 2.10959 A17 2.04883 0.00006 0.00000 -0.00141 -0.00136 2.04747 A18 2.12607 -0.00025 0.00000 0.00002 0.00007 2.12613 A19 2.14914 -0.00054 0.00000 -0.00944 -0.00986 2.13928 A20 1.66193 0.00331 0.00000 -0.05733 -0.05701 1.60493 A21 2.15260 0.00130 0.00000 0.01268 0.01141 2.16401 A22 1.69435 -0.00227 0.00000 0.02695 0.02658 1.72093 A23 1.98097 -0.00087 0.00000 -0.00125 -0.00165 1.97932 A24 1.37568 0.00225 0.00000 -0.02299 -0.02232 1.35335 A25 2.17786 -0.00028 0.00000 -0.01479 -0.01655 2.16131 A26 2.14109 0.00058 0.00000 -0.00736 -0.00911 2.13198 A27 1.95489 -0.00026 0.00000 0.00828 0.00647 1.96136 A28 2.32731 -0.00154 0.00000 -0.02652 -0.02652 2.30078 A29 2.14424 0.00787 0.00000 -0.07395 -0.07395 2.07029 D1 0.02224 -0.00070 0.00000 -0.03319 -0.03308 -0.01083 D2 -3.13560 0.00003 0.00000 -0.01453 -0.01437 3.13321 D3 -3.12149 -0.00068 0.00000 -0.03039 -0.03035 3.13134 D4 0.00385 0.00006 0.00000 -0.01173 -0.01165 -0.00779 D5 0.01366 -0.00022 0.00000 0.01210 0.01211 0.02577 D6 -3.13717 0.00027 0.00000 0.02309 0.02307 -3.11410 D7 -3.12588 -0.00024 0.00000 0.00943 0.00951 -3.11638 D8 0.00647 0.00025 0.00000 0.02041 0.02047 0.02693 D9 -0.06341 0.00135 0.00000 0.02739 0.02737 -0.03604 D10 -3.04702 -0.00025 0.00000 -0.03615 -0.03585 -3.08287 D11 3.09368 0.00065 0.00000 0.00956 0.00953 3.10322 D12 0.11008 -0.00095 0.00000 -0.05398 -0.05369 0.05639 D13 0.06797 -0.00106 0.00000 -0.00146 -0.00153 0.06645 D14 -2.97551 -0.00218 0.00000 0.00638 0.00622 -2.96930 D15 3.04770 0.00084 0.00000 0.06168 0.06206 3.10976 D16 0.00421 -0.00028 0.00000 0.06951 0.06980 0.07402 D17 -0.03819 -0.00038 0.00000 0.07608 0.07590 0.03771 D18 1.74157 -0.00100 0.00000 0.06730 0.06768 1.80925 D19 3.13857 0.00382 0.00000 0.00212 0.00187 3.14044 D20 -3.01448 -0.00216 0.00000 0.01033 0.01018 -3.00430 D21 -1.23472 -0.00277 0.00000 0.00155 0.00196 -1.23276 D22 0.16228 0.00205 0.00000 -0.06363 -0.06385 0.09844 D23 -0.03630 0.00022 0.00000 -0.01828 -0.01822 -0.05452 D24 3.10564 -0.00011 0.00000 -0.02843 -0.02839 3.07725 D25 3.01038 0.00110 0.00000 -0.02698 -0.02693 2.98345 D26 -0.13087 0.00078 0.00000 -0.03713 -0.03711 -0.16797 D27 -0.12170 -0.00172 0.00000 -0.14762 -0.14740 -0.26910 D28 -3.10499 -0.00209 0.00000 -0.03156 -0.03171 -3.13670 D29 3.12058 -0.00280 0.00000 -0.13918 -0.13903 2.98155 D30 0.13729 -0.00317 0.00000 -0.02312 -0.02334 0.11395 D31 -0.00542 0.00044 0.00000 0.01394 0.01392 0.00850 D32 -3.13736 -0.00007 0.00000 0.00247 0.00247 -3.13489 D33 3.13581 0.00078 0.00000 0.02459 0.02461 -3.12277 D34 0.00387 0.00027 0.00000 0.01312 0.01316 0.01703 D35 1.05332 -0.00019 0.00000 -0.00040 0.00042 1.05374 D36 -3.05926 -0.00048 0.00000 -0.01703 -0.01706 -3.07633 D37 -1.09319 -0.00089 0.00000 -0.02388 -0.02466 -1.11785 D38 1.61951 0.00147 0.00000 0.09484 0.09484 1.71435 Item Value Threshold Converged? Maximum Force 0.015102 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.189756 0.001800 NO RMS Displacement 0.049590 0.001200 NO Predicted change in Energy=-1.548026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653358 0.229152 -0.205895 2 6 0 -2.544372 1.117782 0.277545 3 6 0 -3.769024 0.690417 0.965524 4 6 0 -4.026366 -0.752147 1.075793 5 6 0 -2.991546 -1.659345 0.562222 6 6 0 -1.878900 -1.198936 -0.044374 7 1 0 -4.531545 2.683603 1.178827 8 1 0 -0.749239 0.540238 -0.724550 9 1 0 -2.392040 2.192733 0.174786 10 6 0 -4.666202 1.630891 1.371819 11 6 0 -5.216141 -1.246661 1.514915 12 1 0 -3.165067 -2.725369 0.705340 13 1 0 -1.114484 -1.872677 -0.430631 14 1 0 -5.959335 -0.656023 2.033138 15 16 0 -6.566008 -0.166484 -0.408814 16 8 0 -7.809832 -0.721680 -0.011482 17 8 0 -6.037542 1.158137 -0.308202 18 1 0 -5.401945 -2.308523 1.599535 19 1 0 -5.590341 1.403033 1.882424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348066 0.000000 3 C 2.461916 1.468240 0.000000 4 C 2.869989 2.515977 1.469480 0.000000 5 C 2.438683 2.827268 2.507689 1.468883 0.000000 6 C 1.454784 2.431803 2.856941 2.462925 1.348301 7 H 4.028119 2.685696 2.144698 3.474219 4.648979 8 H 1.087753 2.135475 3.463813 3.956141 3.394391 9 H 2.132186 1.090543 2.185934 3.486424 3.917655 10 C 3.678489 2.441901 1.361799 2.485134 3.779626 11 C 4.222871 3.776245 2.479566 1.361227 2.454945 12 H 3.441630 3.916387 3.478513 2.184646 1.089495 13 H 2.181417 3.389534 3.945285 3.464672 2.134157 14 H 4.933380 4.229712 2.783911 2.159194 3.460928 15 S 4.932731 4.277147 3.232059 2.999473 3.993535 16 O 6.232500 5.585001 4.390523 3.936714 4.942088 17 O 4.482695 3.542170 2.643353 3.099912 4.239568 18 H 4.873528 4.653273 3.473044 2.142155 2.703234 19 H 4.608569 3.454697 2.160029 2.782350 4.227864 6 7 8 9 10 6 C 0.000000 7 H 4.858688 0.000000 8 H 2.182544 4.745808 0.000000 9 H 3.437261 2.413821 2.497667 0.000000 10 C 4.216939 1.078695 4.574591 2.630659 0.000000 11 C 3.683862 4.003574 5.306734 4.647680 2.933123 12 H 2.132204 5.598967 4.306391 5.006675 4.655599 13 H 1.089703 5.918306 2.458038 4.304212 5.304574 14 H 4.610938 3.731157 6.015062 4.928943 2.709153 15 S 4.813289 3.844820 5.868045 4.829959 3.163933 16 O 5.950194 4.874419 7.207835 6.154753 4.162995 17 O 4.787453 2.608894 5.340534 3.820125 2.219581 18 H 4.042952 5.084871 5.929965 5.599174 4.013994 19 H 4.925199 1.804427 5.565698 3.710631 1.080125 11 12 13 14 15 11 C 0.000000 12 H 2.654975 0.000000 13 H 4.582645 2.494475 0.000000 14 H 1.081547 3.721985 5.569827 0.000000 15 S 2.586437 4.399503 5.712327 2.563363 0.000000 16 O 3.054951 5.109055 6.806480 2.758464 1.418878 17 O 3.127540 4.935585 5.782501 2.962965 1.429692 18 H 1.081311 2.444784 4.763807 1.797067 3.158613 19 H 2.701105 4.930637 6.009475 2.097280 2.943651 16 17 18 19 16 O 0.000000 17 O 2.600532 0.000000 18 H 3.303236 4.007639 0.000000 19 H 3.609353 2.249178 3.727085 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 2.913334 0.386080 -0.688371 2 6 0 2.030461 1.242257 -0.136302 3 6 0 0.850476 0.770624 0.599175 4 6 0 0.627299 -0.679499 0.681091 5 6 0 1.652621 -1.550392 0.091280 6 6 0 2.724198 -1.050311 -0.556453 7 1 0 0.060719 2.740789 0.906521 8 1 0 3.784024 0.730144 -1.242200 9 1 0 2.156359 2.322577 -0.215944 10 6 0 -0.043438 1.680596 1.076002 11 6 0 -0.529030 -1.210699 1.164483 12 1 0 1.507415 -2.623339 0.212519 13 1 0 3.481323 -1.697043 -0.999119 14 1 0 -1.256714 -0.650186 1.735488 15 16 0 -1.994616 -0.106841 -0.658485 16 8 0 -3.205824 -0.698677 -0.215856 17 8 0 -1.487818 1.225327 -0.546661 18 1 0 -0.689517 -2.278143 1.228047 19 1 0 -0.936153 1.419511 1.625150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8765437 0.6895431 0.5993565 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 335.8586348689 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.020212 0.003768 0.006741 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424670668104E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001205829 -0.001294406 -0.000841644 2 6 -0.000261688 0.000256674 0.002195213 3 6 -0.002154484 0.010778737 0.002639155 4 6 -0.008858435 -0.004685864 0.000152811 5 6 -0.001194753 -0.000894131 0.001674307 6 6 0.001368593 0.000386098 -0.000698996 7 1 0.000708936 0.001695235 0.001157858 8 1 0.000147437 0.000089692 0.000124719 9 1 0.000039266 0.000040664 -0.000108924 10 6 0.006660531 -0.007682498 -0.003384357 11 6 0.011497354 0.003571511 0.004220490 12 1 -0.000028881 -0.000086119 -0.000412685 13 1 0.000092795 -0.000090028 0.000152762 14 1 -0.000101181 -0.000897628 0.000597236 15 16 -0.002371582 -0.001278940 -0.004374777 16 8 -0.000545212 0.000217243 -0.000554698 17 8 -0.005480125 -0.001780185 -0.003867157 18 1 -0.002051857 0.000718525 -0.002959588 19 1 0.001327456 0.000935420 0.004288274 ------------------------------------------------------------------- Cartesian Forces: Max 0.011497354 RMS 0.003345735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015572622 RMS 0.002926537 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19318 0.00744 0.01050 0.01230 0.01452 Eigenvalues --- 0.01668 0.01899 0.02187 0.02426 0.02703 Eigenvalues --- 0.02799 0.02864 0.02968 0.04119 0.05361 Eigenvalues --- 0.06728 0.07310 0.07958 0.09399 0.09839 Eigenvalues --- 0.10942 0.11093 0.11176 0.11233 0.12065 Eigenvalues --- 0.13859 0.13975 0.15369 0.15690 0.16761 Eigenvalues --- 0.17023 0.21648 0.25599 0.26231 0.26404 Eigenvalues --- 0.26530 0.26928 0.27421 0.27898 0.28162 Eigenvalues --- 0.32046 0.41023 0.43095 0.46526 0.49441 Eigenvalues --- 0.51363 0.51722 0.55390 0.60358 0.69335 Eigenvalues --- 0.96267 Eigenvectors required to have negative eigenvalues: R14 A29 R19 D21 D22 1 -0.49965 -0.41251 0.29430 0.25446 0.25335 R9 A22 A20 D27 D20 1 0.18683 0.18260 -0.17019 -0.17004 0.15028 RFO step: Lambda0=1.540766058D-03 Lambda=-2.54987172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03823203 RMS(Int)= 0.00114088 Iteration 2 RMS(Cart)= 0.00171261 RMS(Int)= 0.00029540 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00029539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54748 0.00216 0.00000 0.00967 0.00967 2.55714 R2 2.74914 0.00022 0.00000 -0.01032 -0.01037 2.73878 R3 2.05556 0.00009 0.00000 0.00012 0.00012 2.05568 R4 2.77457 0.00004 0.00000 -0.01209 -0.01205 2.76252 R5 2.06083 0.00006 0.00000 0.00132 0.00132 2.06214 R6 2.77692 0.00177 0.00000 0.01173 0.01176 2.78868 R7 2.57343 -0.00766 0.00000 -0.02106 -0.02106 2.55237 R8 2.77579 0.00015 0.00000 -0.00826 -0.00825 2.76754 R9 2.57235 -0.00880 0.00000 -0.00048 -0.00048 2.57186 R10 2.54792 0.00158 0.00000 0.00912 0.00908 2.55700 R11 2.05885 0.00003 0.00000 0.00024 0.00024 2.05909 R12 2.05924 0.00007 0.00000 0.00019 0.00019 2.05943 R13 2.03844 0.00154 0.00000 0.00529 0.00529 2.04373 R14 4.19440 0.01245 0.00000 0.00252 0.00252 4.19692 R15 2.04114 0.00069 0.00000 0.00748 0.00748 2.04862 R16 2.04383 -0.00013 0.00000 0.00342 0.00342 2.04725 R17 2.04338 -0.00058 0.00000 0.00285 0.00285 2.04623 R18 2.68129 0.00024 0.00000 0.00520 0.00520 2.68649 R19 2.70173 0.00241 0.00000 0.01674 0.01674 2.71847 A1 2.09995 0.00010 0.00000 -0.00105 -0.00105 2.09890 A2 2.13158 -0.00012 0.00000 -0.00422 -0.00421 2.12736 A3 2.05166 0.00001 0.00000 0.00526 0.00526 2.05692 A4 2.12641 0.00003 0.00000 0.00621 0.00630 2.13271 A5 2.12192 -0.00010 0.00000 -0.00549 -0.00554 2.11639 A6 2.03485 0.00006 0.00000 -0.00071 -0.00076 2.03409 A7 2.05666 -0.00033 0.00000 -0.00629 -0.00650 2.05016 A8 2.08094 0.00280 0.00000 0.03797 0.03740 2.11834 A9 2.14147 -0.00242 0.00000 -0.03581 -0.03606 2.10541 A10 2.04506 0.00047 0.00000 0.00092 0.00096 2.04602 A11 2.13401 -0.00087 0.00000 0.01177 0.01168 2.14569 A12 2.09923 0.00050 0.00000 -0.01378 -0.01378 2.08545 A13 2.12676 -0.00013 0.00000 0.00257 0.00258 2.12934 A14 2.03328 0.00025 0.00000 0.00439 0.00438 2.03766 A15 2.12310 -0.00013 0.00000 -0.00699 -0.00700 2.11610 A16 2.10959 -0.00009 0.00000 -0.00311 -0.00316 2.10643 A17 2.04747 0.00012 0.00000 0.00550 0.00552 2.05299 A18 2.12613 -0.00002 0.00000 -0.00240 -0.00237 2.12376 A19 2.13928 -0.00029 0.00000 0.02775 0.02695 2.16624 A20 1.60493 0.00671 0.00000 0.02742 0.02699 1.63192 A21 2.16401 0.00099 0.00000 0.00403 0.00336 2.16736 A22 1.72093 -0.00394 0.00000 0.01469 0.01399 1.73492 A23 1.97932 -0.00052 0.00000 -0.02960 -0.03017 1.94915 A24 1.35335 0.00161 0.00000 0.01182 0.01178 1.36514 A25 2.16131 0.00061 0.00000 0.00141 0.00098 2.16229 A26 2.13198 0.00108 0.00000 -0.00223 -0.00267 2.12931 A27 1.96136 -0.00110 0.00000 -0.01173 -0.01219 1.94917 A28 2.30078 -0.00043 0.00000 -0.02160 -0.02160 2.27918 A29 2.07029 0.01557 0.00000 -0.01339 -0.01339 2.05690 D1 -0.01083 -0.00009 0.00000 0.00708 0.00728 -0.00355 D2 3.13321 0.00036 0.00000 0.00491 0.00528 3.13850 D3 3.13134 -0.00018 0.00000 0.00434 0.00435 3.13569 D4 -0.00779 0.00027 0.00000 0.00216 0.00235 -0.00544 D5 0.02577 -0.00043 0.00000 0.00601 0.00591 0.03169 D6 -3.11410 0.00000 0.00000 0.00844 0.00836 -3.10574 D7 -3.11638 -0.00034 0.00000 0.00863 0.00872 -3.10765 D8 0.02693 0.00009 0.00000 0.01106 0.01117 0.03811 D9 -0.03604 0.00093 0.00000 -0.01758 -0.01760 -0.05364 D10 -3.08287 0.00045 0.00000 0.03181 0.03274 -3.05013 D11 3.10322 0.00050 0.00000 -0.01551 -0.01570 3.08752 D12 0.05639 0.00002 0.00000 0.03387 0.03464 0.09103 D13 0.06645 -0.00121 0.00000 0.01530 0.01513 0.08157 D14 -2.96930 -0.00234 0.00000 0.02804 0.02782 -2.94147 D15 3.10976 -0.00040 0.00000 -0.03157 -0.03057 3.07919 D16 0.07402 -0.00153 0.00000 -0.01883 -0.01787 0.05614 D17 0.03771 -0.00264 0.00000 -0.04101 -0.04134 -0.00363 D18 1.80925 -0.00299 0.00000 -0.00077 -0.00057 1.80868 D19 3.14044 0.00344 0.00000 0.03185 0.03180 -3.11094 D20 -3.00430 -0.00329 0.00000 0.00894 0.00873 -2.99556 D21 -1.23276 -0.00363 0.00000 0.04918 0.04950 -1.18325 D22 0.09844 0.00280 0.00000 0.08180 0.08187 0.18031 D23 -0.05452 0.00074 0.00000 -0.00344 -0.00326 -0.05778 D24 3.07725 0.00024 0.00000 -0.00745 -0.00746 3.06979 D25 2.98345 0.00177 0.00000 -0.01430 -0.01391 2.96954 D26 -0.16797 0.00126 0.00000 -0.01832 -0.01811 -0.18608 D27 -0.26910 0.00011 0.00000 -0.10193 -0.10180 -0.37090 D28 -3.13670 -0.00253 0.00000 -0.04106 -0.04104 3.10545 D29 2.98155 -0.00106 0.00000 -0.08972 -0.08974 2.89181 D30 0.11395 -0.00370 0.00000 -0.02886 -0.02899 0.08496 D31 0.00850 0.00008 0.00000 -0.00761 -0.00767 0.00083 D32 -3.13489 -0.00037 0.00000 -0.01014 -0.01021 3.13808 D33 -3.12277 0.00060 0.00000 -0.00345 -0.00335 -3.12612 D34 0.01703 0.00015 0.00000 -0.00599 -0.00589 0.01114 D35 1.05374 -0.00074 0.00000 -0.02654 -0.02653 1.02721 D36 -3.07633 -0.00023 0.00000 0.00944 0.00952 -3.06680 D37 -1.11785 0.00005 0.00000 -0.02269 -0.02279 -1.14064 D38 1.71435 0.00151 0.00000 0.07440 0.07440 1.78875 Item Value Threshold Converged? Maximum Force 0.015573 0.000450 NO RMS Force 0.002927 0.000300 NO Maximum Displacement 0.146267 0.001800 NO RMS Displacement 0.038838 0.001200 NO Predicted change in Energy=-5.550970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641774 0.219363 -0.206573 2 6 0 -2.523242 1.123466 0.279958 3 6 0 -3.745668 0.723518 0.974771 4 6 0 -4.031238 -0.720965 1.072881 5 6 0 -3.014813 -1.641397 0.558591 6 6 0 -1.887456 -1.199854 -0.045560 7 1 0 -4.570613 2.699120 1.195936 8 1 0 -0.736247 0.522497 -0.727605 9 1 0 -2.353141 2.195788 0.170435 10 6 0 -4.664775 1.634532 1.361506 11 6 0 -5.231203 -1.211613 1.487119 12 1 0 -3.201971 -2.705843 0.697177 13 1 0 -1.132928 -1.889427 -0.423511 14 1 0 -5.942941 -0.647706 2.077963 15 16 0 -6.534372 -0.222729 -0.382713 16 8 0 -7.784656 -0.790186 -0.014175 17 8 0 -6.058518 1.131870 -0.292965 18 1 0 -5.435344 -2.274438 1.522134 19 1 0 -5.572385 1.392142 1.902550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353182 0.000000 3 C 2.464978 1.461865 0.000000 4 C 2.868930 2.510917 1.475705 0.000000 5 C 2.435803 2.822011 2.510015 1.464517 0.000000 6 C 1.449297 2.430639 2.862409 2.464964 1.353104 7 H 4.085869 2.741063 2.152314 3.464541 4.654762 8 H 1.087817 2.137686 3.463396 3.955366 3.395379 9 H 2.134112 1.091240 2.180291 3.483945 3.913114 10 C 3.687832 2.452977 1.350654 2.456224 3.754831 11 C 4.219038 3.773975 2.492799 1.360972 2.441161 12 H 3.436249 3.911311 3.483272 2.183708 1.089624 13 H 2.180133 3.391956 3.950833 3.464779 2.137178 14 H 4.946812 4.250202 2.815190 2.161056 3.445265 15 S 4.915688 4.282586 3.242687 2.938141 3.909727 16 O 6.228258 5.606341 4.425239 3.908277 4.878937 17 O 4.510849 3.581408 2.668929 3.067311 4.204794 18 H 4.857843 4.644254 3.484587 2.141640 2.681068 19 H 4.612322 3.464428 2.155163 2.743848 4.189243 6 7 8 9 10 6 C 0.000000 7 H 4.893122 0.000000 8 H 2.181046 4.810412 0.000000 9 H 3.434226 2.494429 2.494138 0.000000 10 C 4.210354 1.081493 4.586320 2.660321 0.000000 11 C 3.678300 3.976808 5.302525 4.650514 2.904679 12 H 2.132513 5.597818 4.304879 5.002396 4.628173 13 H 1.089802 5.957772 2.463170 4.304727 5.298915 14 H 4.610985 3.723238 6.029117 4.960927 2.712127 15 S 4.760491 3.858198 5.855986 4.861882 3.160240 16 O 5.911495 4.895886 7.205012 6.200926 4.183947 17 O 4.784966 2.624302 5.374646 3.882845 2.220915 18 H 4.024910 5.058700 5.913179 5.595533 3.987433 19 H 4.908389 1.791938 5.573350 3.742941 1.084084 11 12 13 14 15 11 C 0.000000 12 H 2.640931 0.000000 13 H 4.572285 2.490665 0.000000 14 H 1.083355 3.695324 5.561966 0.000000 15 S 2.484434 4.293823 5.652888 2.566188 0.000000 16 O 2.991923 5.017645 6.754359 2.790924 1.421632 17 O 3.056969 4.885518 5.779853 2.966741 1.438552 18 H 1.082819 2.419632 4.737568 1.792445 3.007626 19 H 2.658670 4.885209 5.990662 2.080640 2.958996 16 17 18 19 16 O 0.000000 17 O 2.598380 0.000000 18 H 3.175298 3.909714 0.000000 19 H 3.651100 2.263703 3.688808 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 2.928128 0.309713 -0.691597 2 6 0 2.069551 1.214593 -0.167061 3 6 0 0.880472 0.815770 0.583992 4 6 0 0.600299 -0.628586 0.698212 5 6 0 1.592423 -1.549813 0.139785 6 6 0 2.690678 -1.109229 -0.516427 7 1 0 0.065738 2.791590 0.838546 8 1 0 3.808659 0.612000 -1.254298 9 1 0 2.234006 2.286729 -0.286581 10 6 0 -0.020287 1.727333 1.010551 11 6 0 -0.579184 -1.118709 1.168150 12 1 0 1.412261 -2.614015 0.289104 13 1 0 3.427344 -1.799383 -0.927132 14 1 0 -1.263282 -0.553745 1.789830 15 16 0 -1.967217 -0.134283 -0.642011 16 8 0 -3.199032 -0.701330 -0.215250 17 8 0 -1.488300 1.220655 -0.577113 18 1 0 -0.781066 -2.181519 1.214783 19 1 0 -0.902006 1.485833 1.593207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8939336 0.6959782 0.6032224 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 336.4015823063 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.018402 0.001605 0.005836 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.427172978482E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001826463 0.004154994 0.000647757 2 6 0.004752858 0.000497399 0.000130465 3 6 -0.000705816 -0.006418287 -0.002078682 4 6 -0.003301968 -0.001697204 -0.001218671 5 6 0.004506195 -0.000836273 -0.001742355 6 6 -0.002594807 -0.002896796 0.001810168 7 1 0.001800223 0.000215837 -0.000884325 8 1 0.000090194 0.000072936 0.000150433 9 1 0.000051048 -0.000032155 0.000040007 10 6 -0.001875037 0.006344488 0.004484309 11 6 0.007227690 0.002143581 0.007024265 12 1 -0.000136798 -0.000074858 -0.000345811 13 1 -0.000035823 -0.000044776 0.000017582 14 1 -0.000533590 0.000045936 -0.000949354 15 16 -0.001522581 0.002740875 -0.004058787 16 8 -0.000727988 -0.000003899 -0.000385122 17 8 -0.004796837 -0.005214616 -0.002343144 18 1 -0.001581902 0.000811250 -0.002298230 19 1 0.001211402 0.000191568 0.001999495 ------------------------------------------------------------------- Cartesian Forces: Max 0.007227690 RMS 0.002713565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015956414 RMS 0.002781364 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16716 0.00056 0.01030 0.01230 0.01397 Eigenvalues --- 0.01539 0.02014 0.02195 0.02698 0.02784 Eigenvalues --- 0.02850 0.02956 0.03302 0.04113 0.05125 Eigenvalues --- 0.06862 0.07357 0.07733 0.09529 0.09867 Eigenvalues --- 0.10942 0.10992 0.11172 0.11229 0.12059 Eigenvalues --- 0.13307 0.13947 0.15372 0.15688 0.16925 Eigenvalues --- 0.17499 0.21616 0.25605 0.26239 0.26403 Eigenvalues --- 0.26530 0.26959 0.27422 0.27905 0.28163 Eigenvalues --- 0.32134 0.41393 0.43316 0.46499 0.49444 Eigenvalues --- 0.51378 0.51708 0.55396 0.60372 0.69356 Eigenvalues --- 0.96417 Eigenvectors required to have negative eigenvalues: R14 A29 R19 D30 D22 1 0.58226 0.36021 -0.29224 -0.20746 -0.20214 D21 D28 A20 R9 A22 1 -0.19704 -0.18864 0.18193 -0.17989 -0.15959 RFO step: Lambda0=1.621069581D-03 Lambda=-2.25388020D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04698845 RMS(Int)= 0.00157663 Iteration 2 RMS(Cart)= 0.00188130 RMS(Int)= 0.00017666 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00017664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55714 -0.00286 0.00000 -0.00801 -0.00800 2.54915 R2 2.73878 0.00272 0.00000 0.00666 0.00667 2.74544 R3 2.05568 0.00002 0.00000 0.00004 0.00004 2.05572 R4 2.76252 0.00215 0.00000 0.00449 0.00450 2.76702 R5 2.06214 -0.00003 0.00000 -0.00044 -0.00044 2.06171 R6 2.78868 -0.00076 0.00000 -0.02279 -0.02280 2.76588 R7 2.55237 0.00657 0.00000 0.03775 0.03775 2.59011 R8 2.76754 0.00246 0.00000 0.00565 0.00564 2.77317 R9 2.57186 -0.00444 0.00000 0.00266 0.00266 2.57452 R10 2.55700 -0.00259 0.00000 -0.00747 -0.00747 2.54953 R11 2.05909 0.00005 0.00000 -0.00025 -0.00025 2.05884 R12 2.05943 0.00000 0.00000 0.00028 0.00028 2.05971 R13 2.04373 0.00050 0.00000 0.00288 0.00288 2.04660 R14 4.19692 0.01004 0.00000 -0.08396 -0.08396 4.11296 R15 2.04862 -0.00006 0.00000 -0.00909 -0.00909 2.03953 R16 2.04725 -0.00014 0.00000 0.00169 0.00169 2.04894 R17 2.04623 -0.00057 0.00000 -0.00116 -0.00116 2.04507 R18 2.68649 0.00054 0.00000 0.00501 0.00501 2.69151 R19 2.71847 -0.00156 0.00000 0.01911 0.01911 2.73758 A1 2.09890 0.00042 0.00000 -0.00036 -0.00036 2.09854 A2 2.12736 -0.00028 0.00000 0.00248 0.00248 2.12984 A3 2.05692 -0.00014 0.00000 -0.00211 -0.00211 2.05481 A4 2.13271 -0.00035 0.00000 -0.00461 -0.00462 2.12809 A5 2.11639 0.00014 0.00000 0.00203 0.00202 2.11841 A6 2.03409 0.00020 0.00000 0.00258 0.00257 2.03666 A7 2.05016 0.00005 0.00000 0.00640 0.00639 2.05655 A8 2.11834 -0.00381 0.00000 -0.02744 -0.02742 2.09091 A9 2.10541 0.00395 0.00000 0.02111 0.02112 2.12653 A10 2.04602 0.00016 0.00000 0.00185 0.00179 2.04781 A11 2.14569 -0.00308 0.00000 -0.01590 -0.01589 2.12979 A12 2.08545 0.00302 0.00000 0.01268 0.01265 2.09810 A13 2.12934 -0.00060 0.00000 -0.00344 -0.00348 2.12586 A14 2.03766 0.00036 0.00000 -0.00143 -0.00143 2.03624 A15 2.11610 0.00023 0.00000 0.00479 0.00480 2.12089 A16 2.10643 0.00041 0.00000 0.00119 0.00117 2.10760 A17 2.05299 -0.00014 0.00000 -0.00259 -0.00259 2.05040 A18 2.12376 -0.00027 0.00000 0.00139 0.00140 2.12516 A19 2.16624 -0.00262 0.00000 -0.05789 -0.05810 2.10814 A20 1.63192 0.00707 0.00000 -0.01947 -0.02013 1.61179 A21 2.16736 0.00148 0.00000 0.01268 0.01270 2.18006 A22 1.73492 -0.00458 0.00000 -0.00200 -0.00313 1.73179 A23 1.94915 0.00105 0.00000 0.04460 0.04454 1.99369 A24 1.36514 0.00032 0.00000 0.05534 0.05524 1.42038 A25 2.16229 0.00014 0.00000 -0.00415 -0.00416 2.15813 A26 2.12931 0.00124 0.00000 0.00632 0.00632 2.13562 A27 1.94917 -0.00048 0.00000 -0.00392 -0.00392 1.94525 A28 2.27918 -0.00030 0.00000 -0.00920 -0.00920 2.26998 A29 2.05690 0.01596 0.00000 0.04467 0.04467 2.10157 D1 -0.00355 -0.00040 0.00000 0.00165 0.00169 -0.00186 D2 3.13850 -0.00009 0.00000 -0.00662 -0.00662 3.13188 D3 3.13569 -0.00027 0.00000 0.00578 0.00582 3.14152 D4 -0.00544 0.00003 0.00000 -0.00250 -0.00249 -0.00793 D5 0.03169 -0.00035 0.00000 0.00070 0.00075 0.03243 D6 -3.10574 0.00003 0.00000 0.00447 0.00448 -3.10126 D7 -3.10765 -0.00048 0.00000 -0.00326 -0.00322 -3.11087 D8 0.03811 -0.00009 0.00000 0.00050 0.00051 0.03862 D9 -0.05364 0.00124 0.00000 0.00609 0.00607 -0.04757 D10 -3.05013 -0.00061 0.00000 0.00362 0.00359 -3.04654 D11 3.08752 0.00095 0.00000 0.01399 0.01401 3.10152 D12 0.09103 -0.00090 0.00000 0.01153 0.01153 0.10255 D13 0.08157 -0.00132 0.00000 -0.01569 -0.01571 0.06587 D14 -2.94147 -0.00258 0.00000 -0.00315 -0.00327 -2.94474 D15 3.07919 -0.00017 0.00000 -0.01748 -0.01744 3.06175 D16 0.05614 -0.00143 0.00000 -0.00494 -0.00500 0.05114 D17 -0.00363 -0.00126 0.00000 0.07987 0.07938 0.07575 D18 1.80868 -0.00245 0.00000 0.05022 0.05066 1.85934 D19 -3.11094 0.00263 0.00000 0.10298 0.10301 -3.00793 D20 -2.99556 -0.00281 0.00000 0.07871 0.07823 -2.91733 D21 -1.18325 -0.00401 0.00000 0.04906 0.04951 -1.13374 D22 0.18031 0.00107 0.00000 0.10182 0.10186 0.28217 D23 -0.05778 0.00066 0.00000 0.01920 0.01920 -0.03858 D24 3.06979 0.00031 0.00000 0.01226 0.01231 3.08210 D25 2.96954 0.00145 0.00000 0.00511 0.00499 2.97453 D26 -0.18608 0.00111 0.00000 -0.00182 -0.00190 -0.18798 D27 -0.37090 0.00149 0.00000 -0.06483 -0.06483 -0.43572 D28 3.10545 -0.00188 0.00000 -0.05745 -0.05745 3.04800 D29 2.89181 0.00040 0.00000 -0.05126 -0.05126 2.84054 D30 0.08496 -0.00297 0.00000 -0.04388 -0.04388 0.04108 D31 0.00083 0.00020 0.00000 -0.01174 -0.01174 -0.01091 D32 3.13808 -0.00020 0.00000 -0.01567 -0.01565 3.12244 D33 -3.12612 0.00055 0.00000 -0.00444 -0.00447 -3.13058 D34 0.01114 0.00015 0.00000 -0.00837 -0.00837 0.00277 D35 1.02721 0.00067 0.00000 -0.03789 -0.03795 0.98927 D36 -3.06680 -0.00118 0.00000 -0.10281 -0.10283 3.11355 D37 -1.14064 0.00066 0.00000 -0.05122 -0.05114 -1.19178 D38 1.78875 0.00124 0.00000 0.05161 0.05161 1.84035 Item Value Threshold Converged? Maximum Force 0.015956 0.000450 NO RMS Force 0.002781 0.000300 NO Maximum Displacement 0.194757 0.001800 NO RMS Displacement 0.046993 0.001200 NO Predicted change in Energy=-4.041505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641127 0.227685 -0.192126 2 6 0 -2.523024 1.125066 0.294326 3 6 0 -3.752553 0.712423 0.974027 4 6 0 -4.036738 -0.720666 1.062010 5 6 0 -3.023231 -1.642108 0.535415 6 6 0 -1.892190 -1.196152 -0.049460 7 1 0 -4.534126 2.698921 1.092875 8 1 0 -0.727232 0.532423 -0.697419 9 1 0 -2.348755 2.198392 0.205433 10 6 0 -4.671617 1.656392 1.352009 11 6 0 -5.248238 -1.193417 1.468030 12 1 0 -3.219475 -2.706753 0.657954 13 1 0 -1.131746 -1.880996 -0.424567 14 1 0 -5.928549 -0.636520 2.102572 15 16 0 -6.516170 -0.285450 -0.337573 16 8 0 -7.784644 -0.846592 -0.014028 17 8 0 -6.047352 1.081300 -0.233458 18 1 0 -5.492820 -2.247536 1.454577 19 1 0 -5.543701 1.461729 1.957322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348951 0.000000 3 C 2.460285 1.464244 0.000000 4 C 2.865515 2.507468 1.463641 0.000000 5 C 2.436320 2.822337 2.503619 1.467500 0.000000 6 C 1.452824 2.429854 2.855019 2.461816 1.349151 7 H 4.015928 2.675674 2.138027 3.455709 4.630130 8 H 1.087838 2.135334 3.461026 3.952044 3.394124 9 H 2.131308 1.091008 2.183916 3.479067 3.913214 10 C 3.689095 2.453049 1.370630 2.477412 3.776785 11 C 4.217451 3.765599 2.472516 1.362379 2.453925 12 H 3.438713 3.911536 3.474887 2.185343 1.089494 13 H 2.181751 3.389524 3.943415 3.463417 2.134561 14 H 4.939076 4.239167 2.797895 2.160740 3.450806 15 S 4.904132 4.281831 3.217705 2.880248 3.847500 16 O 6.239278 5.627359 4.434471 3.901348 4.858579 17 O 4.488338 3.563897 2.619197 2.994643 4.141670 18 H 4.865582 4.641155 3.467104 2.146070 2.703751 19 H 4.623101 3.464590 2.176359 2.799172 4.243630 6 7 8 9 10 6 C 0.000000 7 H 4.843176 0.000000 8 H 2.182876 4.731946 0.000000 9 H 3.434581 2.411209 2.493979 0.000000 10 C 4.222124 1.083015 4.584935 2.646523 0.000000 11 C 3.683183 3.975047 5.301621 4.637404 2.909873 12 H 2.131675 5.580213 4.305877 5.002337 4.650533 13 H 1.089951 5.903767 2.462249 4.303419 5.310369 14 H 4.608321 3.753541 6.021634 4.944773 2.720416 15 S 4.721608 3.857610 5.857492 4.881770 3.166672 16 O 5.902920 4.935765 7.223280 6.234499 4.221602 17 O 4.741942 2.581804 5.368445 3.888462 2.176484 18 H 4.041296 5.051472 5.922000 5.586750 3.990683 19 H 4.942169 1.815807 5.577601 3.717454 1.079272 11 12 13 14 15 11 C 0.000000 12 H 2.657496 0.000000 13 H 4.582597 2.492457 0.000000 14 H 1.084252 3.702954 5.562776 0.000000 15 S 2.385846 4.209749 5.616526 2.534335 0.000000 16 O 2.958064 4.975191 6.745338 2.822980 1.424285 17 O 2.950929 4.810494 5.742378 2.902078 1.448667 18 H 1.082206 2.452260 4.762825 1.790289 2.847601 19 H 2.715972 4.946375 6.025990 2.138189 3.043825 16 17 18 19 16 O 0.000000 17 O 2.604439 0.000000 18 H 3.061357 3.773343 0.000000 19 H 3.773115 2.279892 3.743526 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 2.938917 0.253379 -0.674408 2 6 0 2.094183 1.185612 -0.187547 3 6 0 0.883826 0.823006 0.552429 4 6 0 0.575126 -0.599824 0.702442 5 6 0 1.549332 -1.560273 0.171391 6 6 0 2.665593 -1.158984 -0.471367 7 1 0 0.146590 2.828431 0.629315 8 1 0 3.838519 0.520922 -1.224432 9 1 0 2.285963 2.251257 -0.321413 10 6 0 -0.001296 1.798761 0.930696 11 6 0 -0.628922 -1.032476 1.170586 12 1 0 1.337060 -2.615602 0.339375 13 1 0 3.397446 -1.872398 -0.850079 14 1 0 -1.273255 -0.439475 1.809949 15 16 0 -1.947256 -0.162034 -0.617314 16 8 0 -3.213133 -0.684702 -0.226213 17 8 0 -1.448012 1.197379 -0.580076 18 1 0 -0.894508 -2.081047 1.204208 19 1 0 -0.853117 1.643833 1.575077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9218626 0.7033932 0.6056504 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 337.1521366951 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.017762 0.002081 0.006106 Ang= 2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.373572567480E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001970940 -0.002716798 -0.000986484 2 6 -0.001571133 0.002138142 0.002463431 3 6 -0.005613528 0.008113316 0.002424411 4 6 0.002193021 -0.001608132 -0.001656698 5 6 -0.002925453 -0.000546773 0.002160206 6 6 0.002555911 0.001659783 -0.000988518 7 1 -0.001120717 0.000970037 0.001730448 8 1 0.000142194 -0.000035308 0.000110751 9 1 -0.000077159 0.000052118 -0.000155731 10 6 0.009856745 -0.006571681 -0.004891890 11 6 0.000325477 -0.001098084 0.004259693 12 1 -0.000167433 -0.000043129 -0.000255528 13 1 -0.000070447 -0.000033890 -0.000306885 14 1 -0.000119536 0.000402793 0.000113210 15 16 -0.000311051 0.005762094 -0.003634648 16 8 -0.000721478 0.000113326 0.000159398 17 8 -0.004388708 -0.005844600 -0.000878981 18 1 0.000031401 -0.000396897 -0.000184215 19 1 0.000010954 -0.000316317 0.000518031 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856745 RMS 0.002821240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013590873 RMS 0.002734072 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14844 -0.00570 0.01140 0.01232 0.01535 Eigenvalues --- 0.01675 0.02020 0.02245 0.02708 0.02822 Eigenvalues --- 0.02899 0.02956 0.03303 0.04094 0.05150 Eigenvalues --- 0.06876 0.07362 0.07832 0.09589 0.09871 Eigenvalues --- 0.10941 0.11169 0.11189 0.11273 0.12061 Eigenvalues --- 0.13300 0.14012 0.15379 0.15694 0.16997 Eigenvalues --- 0.17476 0.21645 0.25604 0.26244 0.26403 Eigenvalues --- 0.26533 0.26960 0.27423 0.27907 0.28163 Eigenvalues --- 0.32142 0.41398 0.43725 0.46468 0.49435 Eigenvalues --- 0.51400 0.51766 0.55400 0.60420 0.69388 Eigenvalues --- 0.96670 Eigenvectors required to have negative eigenvalues: R14 A29 R19 D28 D30 1 0.53860 0.38175 -0.27899 -0.27456 -0.27285 R9 A20 D38 A22 D27 1 -0.17935 0.16986 0.15453 -0.15053 -0.14248 RFO step: Lambda0=1.474352775D-03 Lambda=-6.03944109D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.07001020 RMS(Int)= 0.00811115 Iteration 2 RMS(Cart)= 0.01164528 RMS(Int)= 0.00131814 Iteration 3 RMS(Cart)= 0.00009592 RMS(Int)= 0.00131695 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00131695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54915 0.00311 0.00000 0.01508 0.01511 2.56426 R2 2.74544 -0.00077 0.00000 -0.01051 -0.01051 2.73493 R3 2.05572 0.00006 0.00000 -0.00090 -0.00090 2.05482 R4 2.76702 -0.00011 0.00000 -0.01668 -0.01666 2.75036 R5 2.06171 0.00005 0.00000 -0.00159 -0.00159 2.06011 R6 2.76588 0.00221 0.00000 -0.01179 -0.01180 2.75408 R7 2.59011 -0.00821 0.00000 -0.00920 -0.00920 2.58091 R8 2.77317 -0.00089 0.00000 -0.01629 -0.01632 2.75685 R9 2.57452 0.00142 0.00000 0.02717 0.02717 2.60169 R10 2.54953 0.00284 0.00000 0.01408 0.01405 2.56358 R11 2.05884 0.00004 0.00000 -0.00146 -0.00146 2.05739 R12 2.05971 0.00008 0.00000 0.00065 0.00065 2.06036 R13 2.04660 0.00038 0.00000 0.00402 0.00402 2.05062 R14 4.11296 0.00659 0.00000 -0.24766 -0.24766 3.86530 R15 2.03953 0.00034 0.00000 0.01672 0.01672 2.05625 R16 2.04894 0.00035 0.00000 0.00045 0.00045 2.04939 R17 2.04507 0.00038 0.00000 0.00026 0.00026 2.04533 R18 2.69151 0.00063 0.00000 0.00465 0.00465 2.69616 R19 2.73758 -0.00496 0.00000 -0.00212 -0.00212 2.73546 A1 2.09854 -0.00014 0.00000 -0.00025 -0.00030 2.09823 A2 2.12984 0.00012 0.00000 -0.00313 -0.00311 2.12673 A3 2.05481 0.00001 0.00000 0.00338 0.00340 2.05821 A4 2.12809 0.00001 0.00000 -0.01185 -0.01192 2.11617 A5 2.11841 0.00000 0.00000 0.00066 0.00065 2.11906 A6 2.03666 0.00000 0.00000 0.01110 0.01110 2.04776 A7 2.05655 -0.00012 0.00000 0.01397 0.01387 2.07042 A8 2.09091 -0.00147 0.00000 0.01305 0.01308 2.10400 A9 2.12653 0.00180 0.00000 -0.02476 -0.02481 2.10172 A10 2.04781 0.00021 0.00000 0.00390 0.00377 2.05158 A11 2.12979 0.00037 0.00000 -0.02845 -0.02836 2.10143 A12 2.09810 -0.00042 0.00000 0.02432 0.02435 2.12245 A13 2.12586 0.00011 0.00000 -0.00892 -0.00907 2.11678 A14 2.03624 -0.00006 0.00000 0.00766 0.00772 2.04396 A15 2.12089 -0.00005 0.00000 0.00110 0.00116 2.12206 A16 2.10760 -0.00001 0.00000 0.00491 0.00479 2.11240 A17 2.05040 -0.00002 0.00000 0.00138 0.00143 2.05183 A18 2.12516 0.00003 0.00000 -0.00632 -0.00626 2.11889 A19 2.10814 0.00098 0.00000 0.04806 0.04229 2.15043 A20 1.61179 0.01164 0.00000 0.11432 0.11366 1.72545 A21 2.18006 -0.00042 0.00000 -0.02837 -0.03467 2.14539 A22 1.73179 -0.00681 0.00000 0.00018 -0.00376 1.72804 A23 1.99369 -0.00078 0.00000 -0.02899 -0.03314 1.96055 A24 1.42038 -0.00217 0.00000 0.03886 0.04164 1.46202 A25 2.15813 -0.00019 0.00000 -0.00770 -0.00787 2.15026 A26 2.13562 -0.00008 0.00000 -0.00158 -0.00176 2.13386 A27 1.94525 0.00030 0.00000 -0.00028 -0.00047 1.94478 A28 2.26998 -0.00103 0.00000 -0.02469 -0.02469 2.24529 A29 2.10157 0.01359 0.00000 0.05505 0.05505 2.15662 D1 -0.00186 -0.00039 0.00000 0.01136 0.01133 0.00947 D2 3.13188 0.00008 0.00000 -0.00196 -0.00206 3.12981 D3 3.14152 -0.00037 0.00000 0.01332 0.01336 -3.12831 D4 -0.00793 0.00010 0.00000 0.00000 -0.00004 -0.00797 D5 0.03243 -0.00049 0.00000 -0.00983 -0.00975 0.02268 D6 -3.10126 -0.00008 0.00000 -0.00558 -0.00553 -3.10679 D7 -3.11087 -0.00050 0.00000 -0.01172 -0.01170 -3.12258 D8 0.03862 -0.00009 0.00000 -0.00746 -0.00748 0.03114 D9 -0.04757 0.00125 0.00000 0.01103 0.01098 -0.03659 D10 -3.04654 -0.00049 0.00000 -0.00439 -0.00478 -3.05133 D11 3.10152 0.00081 0.00000 0.02379 0.02389 3.12542 D12 0.10255 -0.00094 0.00000 0.00837 0.00812 0.11068 D13 0.06587 -0.00122 0.00000 -0.03348 -0.03364 0.03222 D14 -2.94474 -0.00267 0.00000 -0.03343 -0.03359 -2.97833 D15 3.06175 0.00027 0.00000 -0.01437 -0.01462 3.04713 D16 0.05114 -0.00117 0.00000 -0.01432 -0.01456 0.03658 D17 0.07575 -0.00290 0.00000 -0.02543 -0.02657 0.04918 D18 1.85934 -0.00354 0.00000 0.05369 0.05642 1.91576 D19 -3.00793 0.00199 0.00000 0.18308 0.18134 -2.82660 D20 -2.91733 -0.00454 0.00000 -0.04490 -0.04594 -2.96327 D21 -1.13374 -0.00518 0.00000 0.03422 0.03705 -1.09670 D22 0.28217 0.00034 0.00000 0.16361 0.16196 0.44413 D23 -0.03858 0.00042 0.00000 0.03704 0.03689 -0.00169 D24 3.08210 0.00012 0.00000 0.02864 0.02858 3.11068 D25 2.97453 0.00190 0.00000 0.03286 0.03266 3.00719 D26 -0.18798 0.00160 0.00000 0.02446 0.02435 -0.16362 D27 -0.43572 0.00083 0.00000 -0.10054 -0.10056 -0.53628 D28 3.04800 0.00070 0.00000 -0.06457 -0.06463 2.98337 D29 2.84054 -0.00070 0.00000 -0.09885 -0.09878 2.74176 D30 0.04108 -0.00084 0.00000 -0.06287 -0.06285 -0.02177 D31 -0.01091 0.00045 0.00000 -0.01525 -0.01523 -0.02615 D32 3.12244 0.00003 0.00000 -0.01965 -0.01958 3.10286 D33 -3.13058 0.00077 0.00000 -0.00651 -0.00662 -3.13721 D34 0.00277 0.00034 0.00000 -0.01092 -0.01097 -0.00820 D35 0.98927 -0.00121 0.00000 -0.08441 -0.08244 0.90683 D36 3.11355 0.00130 0.00000 -0.01045 -0.00984 3.10372 D37 -1.19178 0.00092 0.00000 -0.03564 -0.03823 -1.23001 D38 1.84035 0.00021 0.00000 0.07195 0.07195 1.91231 Item Value Threshold Converged? Maximum Force 0.013591 0.000450 NO RMS Force 0.002734 0.000300 NO Maximum Displacement 0.210957 0.001800 NO RMS Displacement 0.069023 0.001200 NO Predicted change in Energy=-1.578934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598822 0.223948 -0.171279 2 6 0 -2.511336 1.124793 0.272680 3 6 0 -3.746290 0.695845 0.912338 4 6 0 -4.012608 -0.732240 1.029204 5 6 0 -2.995791 -1.651292 0.529499 6 6 0 -1.845227 -1.194721 -0.025545 7 1 0 -4.617671 2.668159 1.042700 8 1 0 -0.667584 0.533628 -0.639525 9 1 0 -2.340815 2.197771 0.182671 10 6 0 -4.701784 1.608107 1.258906 11 6 0 -5.245168 -1.179047 1.449459 12 1 0 -3.188737 -2.716299 0.647186 13 1 0 -1.068473 -1.879362 -0.367098 14 1 0 -5.874507 -0.625467 2.137642 15 16 0 -6.613226 -0.237148 -0.320529 16 8 0 -7.892048 -0.780101 0.004150 17 8 0 -6.126896 1.111697 -0.121824 18 1 0 -5.524754 -2.223955 1.411191 19 1 0 -5.491550 1.393824 1.976094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356946 0.000000 3 C 2.451231 1.455428 0.000000 4 C 2.860388 2.504938 1.457397 0.000000 5 C 2.441135 2.829718 2.493765 1.458862 0.000000 6 C 1.447265 2.431622 2.840406 2.454369 1.356587 7 H 4.069565 2.722417 2.160168 3.453838 4.642362 8 H 1.087364 2.140331 3.451525 3.946677 3.400153 9 H 2.138180 1.090166 2.182557 3.477998 3.919767 10 C 3.686421 2.450367 1.365760 2.450500 3.750484 11 C 4.229779 3.763818 2.459747 1.376755 2.475689 12 H 3.441332 3.918305 3.467548 2.182015 1.088723 13 H 2.177965 3.393541 3.929294 3.454487 2.137863 14 H 4.932961 4.225211 2.788645 2.169494 3.453324 15 S 5.037771 4.362601 3.257262 2.971550 3.975951 16 O 6.375232 5.714262 4.493387 4.012864 5.000829 17 O 4.614543 3.637043 2.628633 3.032356 4.226364 18 H 4.889723 4.646613 3.454999 2.158174 2.738792 19 H 4.597081 3.443207 2.159788 2.757538 4.194542 6 7 8 9 10 6 C 0.000000 7 H 4.873339 0.000000 8 H 2.179680 4.794715 0.000000 9 H 3.434817 2.478908 2.499017 0.000000 10 C 4.203044 1.085141 4.586210 2.660857 0.000000 11 C 3.706141 3.919210 5.315203 4.630650 2.846016 12 H 2.138407 5.584861 4.309740 5.008276 4.622120 13 H 1.090293 5.938374 2.461189 4.306289 5.292191 14 H 4.608528 3.691410 6.014001 4.927429 2.671386 15 S 4.872143 3.779080 6.003875 4.943231 3.090823 16 O 6.061092 4.867302 7.371098 6.302045 4.178006 17 O 4.864312 2.460986 5.514188 3.950530 2.045430 18 H 4.081967 4.989125 5.949942 5.585552 3.922393 19 H 4.899265 1.805221 5.554462 3.713466 1.088120 11 12 13 14 15 11 C 0.000000 12 H 2.689924 0.000000 13 H 4.608156 2.494946 0.000000 14 H 1.084488 3.715696 5.562728 0.000000 15 S 2.427265 4.337024 5.783020 2.595978 0.000000 16 O 3.042047 5.126742 6.921516 2.940437 1.426745 17 O 2.914427 4.886482 5.881688 2.861228 1.447544 18 H 1.082342 2.506608 4.810354 1.790313 2.851496 19 H 2.637748 4.895104 5.980628 2.061622 3.031947 16 17 18 19 16 O 0.000000 17 O 2.590469 0.000000 18 H 3.109430 3.720119 0.000000 19 H 3.791688 2.210095 3.661767 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.002007 0.314966 -0.641083 2 6 0 2.104088 1.220975 -0.178272 3 6 0 0.892406 0.799695 0.509203 4 6 0 0.632155 -0.626898 0.654492 5 6 0 1.632424 -1.551780 0.132636 6 6 0 2.762636 -1.101803 -0.467757 7 1 0 0.023402 2.772848 0.642698 8 1 0 3.916198 0.619056 -1.145209 9 1 0 2.269992 2.292778 -0.288618 10 6 0 -0.051829 1.715760 0.876011 11 6 0 -0.584647 -1.069015 1.122873 12 1 0 1.445048 -2.615255 0.271304 13 1 0 3.528106 -1.790354 -0.826495 14 1 0 -1.190708 -0.506676 1.824714 15 16 0 -2.013949 -0.152429 -0.611653 16 8 0 -3.280141 -0.692021 -0.235890 17 8 0 -1.522871 1.199409 -0.448074 18 1 0 -0.863997 -2.114586 1.108399 19 1 0 -0.816207 1.510561 1.622754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0026659 0.6769793 0.5834578 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 336.4317861290 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.013541 -0.002365 -0.007236 Ang= -1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247947016067E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001423639 0.002268492 0.000892683 2 6 0.003786330 -0.002826241 -0.001887144 3 6 0.002404114 -0.000092311 -0.001326433 4 6 -0.010903588 -0.002651903 0.000584897 5 6 0.001864005 0.000574221 -0.000966985 6 6 -0.001633331 -0.001700192 0.001277001 7 1 -0.000243775 -0.001415755 -0.002641445 8 1 0.000060055 0.000063539 0.000123476 9 1 -0.000225160 -0.000079960 -0.000403634 10 6 -0.002109561 0.007027401 0.010045575 11 6 0.005409987 -0.001756336 -0.002773607 12 1 0.000001154 0.000002155 -0.000247212 13 1 -0.000338497 -0.000028126 -0.000503398 14 1 -0.000143576 0.000794838 -0.002860929 15 16 -0.000750260 -0.003435033 0.004292136 16 8 0.001743049 -0.000680046 -0.000070119 17 8 0.002164060 0.003665629 -0.001818530 18 1 0.001600785 0.000365942 0.000704764 19 1 -0.001262150 -0.000096313 -0.002421097 ------------------------------------------------------------------- Cartesian Forces: Max 0.010903588 RMS 0.002838685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015780774 RMS 0.002939478 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16143 0.00106 0.01140 0.01232 0.01544 Eigenvalues --- 0.01752 0.02050 0.02360 0.02710 0.02829 Eigenvalues --- 0.02950 0.02972 0.03308 0.04294 0.05485 Eigenvalues --- 0.06958 0.07375 0.08527 0.09683 0.09920 Eigenvalues --- 0.10941 0.11172 0.11210 0.11415 0.12068 Eigenvalues --- 0.13869 0.14559 0.15400 0.15717 0.17138 Eigenvalues --- 0.18378 0.21974 0.25619 0.26251 0.26403 Eigenvalues --- 0.26552 0.26970 0.27434 0.27930 0.28163 Eigenvalues --- 0.32183 0.41537 0.44094 0.46866 0.49469 Eigenvalues --- 0.51522 0.52423 0.55407 0.60509 0.69419 Eigenvalues --- 0.96833 Eigenvectors required to have negative eigenvalues: R14 A29 R19 D30 D28 1 0.63139 0.34951 -0.26942 -0.21676 -0.21503 R9 D22 D21 A22 D19 1 -0.17809 -0.17416 -0.15972 -0.15542 -0.12942 RFO step: Lambda0=7.587533422D-04 Lambda=-3.64380949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06233285 RMS(Int)= 0.00384863 Iteration 2 RMS(Cart)= 0.00573413 RMS(Int)= 0.00074005 Iteration 3 RMS(Cart)= 0.00003870 RMS(Int)= 0.00073963 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56426 -0.00247 0.00000 -0.00610 -0.00610 2.55816 R2 2.73493 0.00041 0.00000 0.00403 0.00402 2.73895 R3 2.05482 0.00002 0.00000 0.00051 0.00051 2.05532 R4 2.75036 0.00218 0.00000 0.00951 0.00952 2.75988 R5 2.06011 -0.00008 0.00000 0.00089 0.00089 2.06101 R6 2.75408 0.00428 0.00000 0.01994 0.01996 2.77404 R7 2.58091 0.00558 0.00000 -0.00773 -0.00773 2.57318 R8 2.75685 0.00049 0.00000 0.00836 0.00836 2.76521 R9 2.60169 -0.00746 0.00000 -0.02014 -0.02014 2.58155 R10 2.56358 -0.00249 0.00000 -0.00569 -0.00570 2.55788 R11 2.05739 -0.00003 0.00000 0.00118 0.00118 2.05857 R12 2.06036 -0.00007 0.00000 -0.00074 -0.00074 2.05962 R13 2.05062 -0.00088 0.00000 -0.00526 -0.00526 2.04536 R14 3.86530 -0.00371 0.00000 0.18403 0.18403 4.04934 R15 2.05625 -0.00066 0.00000 -0.00891 -0.00891 2.04734 R16 2.04939 -0.00133 0.00000 -0.00049 -0.00049 2.04890 R17 2.04533 -0.00079 0.00000 -0.00039 -0.00039 2.04494 R18 2.69616 -0.00132 0.00000 -0.00664 -0.00664 2.68952 R19 2.73546 0.00292 0.00000 -0.00529 -0.00529 2.73017 A1 2.09823 0.00042 0.00000 0.00031 0.00029 2.09853 A2 2.12673 -0.00027 0.00000 0.00147 0.00147 2.12821 A3 2.05821 -0.00015 0.00000 -0.00177 -0.00176 2.05645 A4 2.11617 0.00104 0.00000 0.00915 0.00913 2.12530 A5 2.11906 -0.00052 0.00000 -0.00068 -0.00070 2.11836 A6 2.04776 -0.00052 0.00000 -0.00825 -0.00827 2.03949 A7 2.07042 -0.00206 0.00000 -0.01002 -0.01000 2.06042 A8 2.10400 0.00197 0.00000 0.00056 0.00056 2.10456 A9 2.10172 -0.00003 0.00000 0.00896 0.00893 2.11065 A10 2.05158 -0.00059 0.00000 -0.00521 -0.00525 2.04633 A11 2.10143 0.00480 0.00000 0.02920 0.02919 2.13062 A12 2.12245 -0.00429 0.00000 -0.02185 -0.02194 2.10051 A13 2.11678 0.00100 0.00000 0.00881 0.00875 2.12554 A14 2.04396 -0.00040 0.00000 -0.00498 -0.00501 2.03895 A15 2.12206 -0.00059 0.00000 -0.00341 -0.00344 2.11862 A16 2.11240 0.00015 0.00000 -0.00304 -0.00308 2.10931 A17 2.05183 0.00000 0.00000 -0.00044 -0.00044 2.05139 A18 2.11889 -0.00014 0.00000 0.00359 0.00359 2.12248 A19 2.15043 -0.00013 0.00000 -0.00461 -0.00791 2.14252 A20 1.72545 -0.00991 0.00000 -0.07355 -0.07318 1.65227 A21 2.14539 0.00121 0.00000 0.02090 0.01643 2.16182 A22 1.72804 0.00624 0.00000 -0.00207 -0.00269 1.72534 A23 1.96055 0.00027 0.00000 0.01746 0.01461 1.97516 A24 1.46202 -0.00075 0.00000 -0.05369 -0.05270 1.40932 A25 2.15026 0.00034 0.00000 0.00537 0.00498 2.15523 A26 2.13386 -0.00120 0.00000 0.00140 0.00101 2.13487 A27 1.94478 0.00108 0.00000 0.00938 0.00897 1.95376 A28 2.24529 0.00304 0.00000 0.03098 0.03098 2.27627 A29 2.15662 -0.01578 0.00000 -0.05077 -0.05077 2.10585 D1 0.00947 0.00037 0.00000 0.00015 0.00019 0.00966 D2 3.12981 0.00009 0.00000 0.01288 0.01286 -3.14052 D3 -3.12831 0.00031 0.00000 -0.00247 -0.00241 -3.13072 D4 -0.00797 0.00003 0.00000 0.01026 0.01025 0.00229 D5 0.02268 0.00031 0.00000 -0.00631 -0.00623 0.01646 D6 -3.10679 -0.00033 0.00000 -0.01696 -0.01694 -3.12373 D7 -3.12258 0.00037 0.00000 -0.00378 -0.00372 -3.12630 D8 0.03114 -0.00027 0.00000 -0.01444 -0.01444 0.01670 D9 -0.03659 -0.00116 0.00000 -0.00416 -0.00425 -0.04084 D10 -3.05133 -0.00010 0.00000 -0.00037 -0.00053 -3.05185 D11 3.12542 -0.00090 0.00000 -0.01647 -0.01645 3.10897 D12 0.11068 0.00017 0.00000 -0.01268 -0.01272 0.09795 D13 0.03222 0.00132 0.00000 0.01347 0.01342 0.04565 D14 -2.97833 0.00237 0.00000 -0.00287 -0.00315 -2.98148 D15 3.04713 0.00041 0.00000 0.00906 0.00905 3.05619 D16 0.03658 0.00146 0.00000 -0.00728 -0.00752 0.02906 D17 0.04918 0.00410 0.00000 -0.00123 -0.00134 0.04785 D18 1.91576 0.00460 0.00000 -0.05932 -0.05867 1.85709 D19 -2.82660 -0.00250 0.00000 -0.16813 -0.16863 -2.99523 D20 -2.96327 0.00532 0.00000 0.00402 0.00389 -2.95938 D21 -1.09670 0.00582 0.00000 -0.05406 -0.05344 -1.15014 D22 0.44413 -0.00128 0.00000 -0.16288 -0.16341 0.28073 D23 -0.00169 -0.00077 0.00000 -0.02020 -0.02021 -0.02190 D24 3.11068 -0.00010 0.00000 -0.00385 -0.00378 3.10690 D25 3.00719 -0.00111 0.00000 0.00043 0.00012 3.00731 D26 -0.16362 -0.00043 0.00000 0.01679 0.01655 -0.14707 D27 -0.53628 0.00173 0.00000 0.18121 0.18127 -0.35502 D28 2.98337 0.00079 0.00000 0.12503 0.12499 3.10836 D29 2.74176 0.00250 0.00000 0.16271 0.16275 2.90451 D30 -0.02177 0.00156 0.00000 0.10654 0.10648 0.08471 D31 -0.02615 -0.00007 0.00000 0.01663 0.01660 -0.00954 D32 3.10286 0.00059 0.00000 0.02767 0.02773 3.13059 D33 -3.13721 -0.00079 0.00000 -0.00044 -0.00056 -3.13777 D34 -0.00820 -0.00012 0.00000 0.01060 0.01056 0.00236 D35 0.90683 0.00110 0.00000 0.08991 0.09116 0.99800 D36 3.10372 -0.00017 0.00000 0.06171 0.06206 -3.11741 D37 -1.23001 -0.00034 0.00000 0.07270 0.07109 -1.15892 D38 1.91231 -0.00147 0.00000 -0.12344 -0.12344 1.78887 Item Value Threshold Converged? Maximum Force 0.015781 0.000450 NO RMS Force 0.002939 0.000300 NO Maximum Displacement 0.233579 0.001800 NO RMS Displacement 0.061416 0.001200 NO Predicted change in Energy=-1.843472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623149 0.224854 -0.181839 2 6 0 -2.518076 1.125194 0.288318 3 6 0 -3.751296 0.709470 0.951110 4 6 0 -4.029561 -0.728282 1.052789 5 6 0 -3.015796 -1.645385 0.530866 6 6 0 -1.877344 -1.195680 -0.046927 7 1 0 -4.579243 2.686852 1.109256 8 1 0 -0.699251 0.531459 -0.666964 9 1 0 -2.346068 2.198200 0.195801 10 6 0 -4.683110 1.630639 1.321673 11 6 0 -5.233875 -1.205191 1.486848 12 1 0 -3.214107 -2.710964 0.639914 13 1 0 -1.119505 -1.881362 -0.425622 14 1 0 -5.933527 -0.619180 2.072198 15 16 0 -6.558974 -0.235709 -0.361732 16 8 0 -7.810981 -0.800207 0.011643 17 8 0 -6.065080 1.115872 -0.232945 18 1 0 -5.453696 -2.263678 1.534796 19 1 0 -5.550647 1.401236 1.928736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353718 0.000000 3 C 2.459153 1.460463 0.000000 4 C 2.867680 2.510851 1.467958 0.000000 5 C 2.438279 2.825360 2.502581 1.463284 0.000000 6 C 1.449391 2.430921 2.852608 2.461680 1.353570 7 H 4.057937 2.713141 2.149546 3.459549 4.641895 8 H 1.087631 2.138506 3.459022 3.954170 3.397032 9 H 2.135256 1.090637 2.182081 3.483228 3.915859 10 C 3.687836 2.451667 1.361670 2.462506 3.760006 11 C 4.226924 3.773955 2.480117 1.366098 2.455107 12 H 3.438816 3.914612 3.476318 2.183222 1.089348 13 H 2.179274 3.391915 3.941336 3.461750 2.136931 14 H 4.936844 4.229701 2.790032 2.162449 3.455714 15 S 4.960528 4.313175 3.240366 2.939630 3.916379 16 O 6.275145 5.639022 4.432016 3.922792 4.896705 17 O 4.530704 3.585114 2.630731 3.032714 4.184027 18 H 4.879827 4.653603 3.475408 2.148938 2.708047 19 H 4.611251 3.458852 2.161470 2.759680 4.202548 6 7 8 9 10 6 C 0.000000 7 H 4.869402 0.000000 8 H 2.180678 4.780693 0.000000 9 H 3.434682 2.461759 2.496877 0.000000 10 C 4.211112 1.082356 4.586285 2.655462 0.000000 11 C 3.690373 3.964734 5.312031 4.646429 2.893537 12 H 2.134191 5.587513 4.306476 5.005060 4.633819 13 H 1.089904 5.932472 2.461008 4.305049 5.299667 14 H 4.612555 3.700161 6.018689 4.932379 2.681141 15 S 4.789395 3.824200 5.917606 4.897278 3.136235 16 O 5.947090 4.879392 7.267087 6.236156 4.172382 17 O 4.786963 2.545033 5.414983 3.896962 2.142817 18 H 4.053734 5.045146 5.938458 5.599877 3.975541 19 H 4.913284 1.807755 5.570477 3.729282 1.083407 11 12 13 14 15 11 C 0.000000 12 H 2.657840 0.000000 13 H 4.587242 2.492181 0.000000 14 H 1.084230 3.717828 5.568394 0.000000 15 S 2.472454 4.279990 5.683315 2.542095 0.000000 16 O 2.996951 5.017665 6.792345 2.793473 1.423232 17 O 3.005981 4.851248 5.786126 2.888147 1.444746 18 H 1.082135 2.452884 4.772276 1.795386 2.988496 19 H 2.662531 4.902109 5.996121 2.061373 2.990410 16 17 18 19 16 O 0.000000 17 O 2.603719 0.000000 18 H 3.165207 3.862649 0.000000 19 H 3.691979 2.240298 3.687300 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 2.959403 0.303537 -0.657478 2 6 0 2.086990 1.211841 -0.161060 3 6 0 0.879495 0.807325 0.553974 4 6 0 0.600362 -0.628284 0.680515 5 6 0 1.589411 -1.554314 0.127838 6 6 0 2.705697 -1.114632 -0.498849 7 1 0 0.065490 2.789371 0.725545 8 1 0 3.864463 0.601855 -1.181703 9 1 0 2.259016 2.283230 -0.270709 10 6 0 -0.033644 1.735652 0.952137 11 6 0 -0.587520 -1.096281 1.166456 12 1 0 1.391783 -2.618014 0.254972 13 1 0 3.445513 -1.806878 -0.900544 14 1 0 -1.261371 -0.501957 1.773300 15 16 0 -1.981281 -0.139292 -0.637603 16 8 0 -3.219531 -0.695265 -0.209561 17 8 0 -1.477875 1.211504 -0.541559 18 1 0 -0.809033 -2.153389 1.233322 19 1 0 -0.877287 1.515474 1.595222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9300522 0.6923734 0.5980473 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 336.6207702693 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000842 0.001013 0.002244 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405762047478E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001132091 0.002746169 0.000697264 2 6 0.003366580 -0.000968608 -0.000448730 3 6 -0.002892565 0.001079000 -0.000141698 4 6 -0.005884931 -0.002627002 0.001003992 5 6 0.002796729 -0.000613413 -0.000902295 6 6 -0.001863636 -0.002021927 0.001101404 7 1 0.000212091 0.000141698 -0.000109693 8 1 -0.000024337 0.000089474 -0.000032978 9 1 0.000005248 -0.000016234 -0.000075946 10 6 0.003926725 0.001028161 0.003166573 11 6 0.007393151 0.002631511 0.002393551 12 1 0.000054922 -0.000041291 -0.000070254 13 1 -0.000069600 -0.000086656 -0.000031154 14 1 0.000382254 -0.000842171 0.000240188 15 16 -0.000246551 0.002938346 -0.001506460 16 8 0.000006905 0.000512778 -0.000633796 17 8 -0.005269971 -0.005486845 -0.003006366 18 1 -0.000924043 0.000960433 -0.002073010 19 1 0.000163121 0.000576579 0.000429407 ------------------------------------------------------------------- Cartesian Forces: Max 0.007393151 RMS 0.002183146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008872409 RMS 0.001765049 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08235 0.00561 0.01157 0.01254 0.01660 Eigenvalues --- 0.01727 0.02089 0.02218 0.02708 0.02838 Eigenvalues --- 0.02948 0.02984 0.03484 0.03724 0.05007 Eigenvalues --- 0.06890 0.07446 0.07951 0.09660 0.09922 Eigenvalues --- 0.10942 0.11168 0.11218 0.11595 0.12049 Eigenvalues --- 0.13368 0.14204 0.15395 0.15727 0.17094 Eigenvalues --- 0.18290 0.21905 0.25612 0.26250 0.26413 Eigenvalues --- 0.26549 0.26970 0.27437 0.27926 0.28163 Eigenvalues --- 0.32189 0.41685 0.44492 0.46659 0.49442 Eigenvalues --- 0.51533 0.52298 0.55406 0.60652 0.69506 Eigenvalues --- 0.96659 Eigenvectors required to have negative eigenvalues: R14 A29 R19 D27 D22 1 0.59595 0.35200 -0.28730 0.23835 -0.21281 D29 A22 R9 D19 D21 1 0.20295 -0.18471 -0.18188 -0.17817 -0.16226 RFO step: Lambda0=1.698327018D-03 Lambda=-1.36710594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04449270 RMS(Int)= 0.00096241 Iteration 2 RMS(Cart)= 0.00134789 RMS(Int)= 0.00008820 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00008819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55816 -0.00196 0.00000 -0.00125 -0.00124 2.55692 R2 2.73895 0.00160 0.00000 -0.00006 -0.00005 2.73890 R3 2.05532 0.00002 0.00000 0.00007 0.00007 2.05540 R4 2.75988 0.00170 0.00000 -0.00112 -0.00112 2.75876 R5 2.06101 -0.00001 0.00000 -0.00017 -0.00017 2.06084 R6 2.77404 0.00073 0.00000 -0.00883 -0.00885 2.76519 R7 2.57318 0.00018 0.00000 0.00989 0.00989 2.58308 R8 2.76521 0.00148 0.00000 -0.00111 -0.00112 2.76408 R9 2.58155 -0.00682 0.00000 0.00247 0.00247 2.58402 R10 2.55788 -0.00207 0.00000 -0.00094 -0.00095 2.55693 R11 2.05857 0.00002 0.00000 0.00000 0.00000 2.05857 R12 2.05962 0.00002 0.00000 0.00040 0.00040 2.06002 R13 2.04536 0.00018 0.00000 -0.00072 -0.00072 2.04464 R14 4.04934 0.00778 0.00000 -0.07735 -0.07735 3.97198 R15 2.04734 -0.00001 0.00000 0.00239 0.00239 2.04973 R16 2.04890 -0.00057 0.00000 0.00204 0.00204 2.05094 R17 2.04494 -0.00084 0.00000 0.00050 0.00050 2.04544 R18 2.68952 -0.00038 0.00000 0.00522 0.00522 2.69474 R19 2.73017 -0.00296 0.00000 0.01291 0.01291 2.74308 A1 2.09853 0.00038 0.00000 -0.00065 -0.00066 2.09787 A2 2.12821 -0.00028 0.00000 0.00021 0.00021 2.12842 A3 2.05645 -0.00010 0.00000 0.00044 0.00045 2.05690 A4 2.12530 0.00028 0.00000 -0.00159 -0.00161 2.12369 A5 2.11836 -0.00018 0.00000 0.00035 0.00036 2.11872 A6 2.03949 -0.00009 0.00000 0.00122 0.00123 2.04072 A7 2.06042 -0.00094 0.00000 0.00281 0.00276 2.06318 A8 2.10456 -0.00093 0.00000 0.00056 0.00058 2.10514 A9 2.11065 0.00193 0.00000 -0.00253 -0.00251 2.10814 A10 2.04633 0.00034 0.00000 0.00088 0.00082 2.04715 A11 2.13062 -0.00070 0.00000 -0.00379 -0.00375 2.12687 A12 2.10051 0.00042 0.00000 0.00272 0.00275 2.10326 A13 2.12554 -0.00017 0.00000 -0.00118 -0.00123 2.12431 A14 2.03895 0.00018 0.00000 0.00125 0.00128 2.04023 A15 2.11862 -0.00001 0.00000 -0.00012 -0.00010 2.11853 A16 2.10931 0.00015 0.00000 0.00036 0.00033 2.10964 A17 2.05139 0.00003 0.00000 0.00021 0.00023 2.05162 A18 2.12248 -0.00018 0.00000 -0.00057 -0.00056 2.12192 A19 2.14252 -0.00088 0.00000 -0.00152 -0.00185 2.14067 A20 1.65227 0.00360 0.00000 0.00742 0.00747 1.65974 A21 2.16182 0.00088 0.00000 -0.00770 -0.00804 2.15378 A22 1.72534 -0.00249 0.00000 0.01638 0.01640 1.74174 A23 1.97516 -0.00011 0.00000 0.00530 0.00492 1.98008 A24 1.40932 -0.00005 0.00000 0.01851 0.01859 1.42791 A25 2.15523 0.00049 0.00000 -0.00658 -0.00686 2.14838 A26 2.13487 0.00029 0.00000 -0.00436 -0.00465 2.13022 A27 1.95376 -0.00038 0.00000 -0.00046 -0.00076 1.95300 A28 2.27627 -0.00064 0.00000 -0.01575 -0.01575 2.26053 A29 2.10585 0.00887 0.00000 0.00998 0.00998 2.11583 D1 0.00966 -0.00016 0.00000 0.00813 0.00814 0.01780 D2 -3.14052 0.00018 0.00000 0.00485 0.00485 -3.13567 D3 -3.13072 -0.00026 0.00000 0.00714 0.00715 -3.12357 D4 0.00229 0.00007 0.00000 0.00386 0.00386 0.00615 D5 0.01646 -0.00027 0.00000 -0.00681 -0.00680 0.00966 D6 -3.12373 -0.00005 0.00000 -0.00913 -0.00912 -3.13285 D7 -3.12630 -0.00017 0.00000 -0.00586 -0.00585 -3.13215 D8 0.01670 0.00005 0.00000 -0.00817 -0.00817 0.00853 D9 -0.04084 0.00074 0.00000 0.00607 0.00607 -0.03477 D10 -3.05185 0.00005 0.00000 -0.00103 -0.00105 -3.05291 D11 3.10897 0.00041 0.00000 0.00921 0.00922 3.11819 D12 0.09795 -0.00027 0.00000 0.00211 0.00210 0.10005 D13 0.04565 -0.00084 0.00000 -0.02089 -0.02091 0.02474 D14 -2.98148 -0.00143 0.00000 -0.01929 -0.01930 -3.00079 D15 3.05619 -0.00038 0.00000 -0.01352 -0.01353 3.04266 D16 0.02906 -0.00096 0.00000 -0.01191 -0.01192 0.01713 D17 0.04785 -0.00081 0.00000 0.03790 0.03792 0.08576 D18 1.85709 -0.00159 0.00000 0.06246 0.06249 1.91958 D19 -2.99523 0.00073 0.00000 0.08979 0.08973 -2.90550 D20 -2.95938 -0.00130 0.00000 0.03017 0.03020 -2.92918 D21 -1.15014 -0.00208 0.00000 0.05474 0.05478 -1.09537 D22 0.28073 0.00025 0.00000 0.08207 0.08202 0.36275 D23 -0.02190 0.00042 0.00000 0.02306 0.02305 0.00115 D24 3.10690 0.00012 0.00000 0.01922 0.01922 3.12612 D25 3.00731 0.00092 0.00000 0.02104 0.02102 3.02833 D26 -0.14707 0.00062 0.00000 0.01720 0.01719 -0.12988 D27 -0.35502 -0.00020 0.00000 -0.09109 -0.09105 -0.44607 D28 3.10836 -0.00173 0.00000 -0.04556 -0.04560 3.06276 D29 2.90451 -0.00080 0.00000 -0.08930 -0.08925 2.81526 D30 0.08471 -0.00233 0.00000 -0.04377 -0.04381 0.04090 D31 -0.00954 0.00013 0.00000 -0.00941 -0.00940 -0.01894 D32 3.13059 -0.00010 0.00000 -0.00700 -0.00699 3.12360 D33 -3.13777 0.00044 0.00000 -0.00540 -0.00541 3.14001 D34 0.00236 0.00021 0.00000 -0.00299 -0.00299 -0.00063 D35 0.99800 0.00038 0.00000 -0.03703 -0.03702 0.96097 D36 -3.11741 -0.00016 0.00000 -0.03344 -0.03349 3.13229 D37 -1.15892 0.00000 0.00000 -0.02800 -0.02796 -1.18688 D38 1.78887 0.00140 0.00000 0.06481 0.06481 1.85368 Item Value Threshold Converged? Maximum Force 0.008872 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.145059 0.001800 NO RMS Displacement 0.044108 0.001200 NO Predicted change in Energy= 1.533371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605090 0.224461 -0.157562 2 6 0 -2.503429 1.128670 0.296503 3 6 0 -3.752923 0.716782 0.929224 4 6 0 -4.040464 -0.714730 1.025526 5 6 0 -3.032328 -1.637840 0.504959 6 6 0 -1.877642 -1.194478 -0.043609 7 1 0 -4.591032 2.696019 1.052410 8 1 0 -0.665453 0.526295 -0.614730 9 1 0 -2.320797 2.200777 0.215703 10 6 0 -4.691068 1.644448 1.286647 11 6 0 -5.252930 -1.180210 1.453373 12 1 0 -3.246340 -2.702293 0.593393 13 1 0 -1.120523 -1.884802 -0.415870 14 1 0 -5.909588 -0.612082 2.104476 15 16 0 -6.545155 -0.290083 -0.297191 16 8 0 -7.804843 -0.853870 0.061681 17 8 0 -6.081314 1.080855 -0.185594 18 1 0 -5.494019 -2.235407 1.458034 19 1 0 -5.528350 1.425625 1.940547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353063 0.000000 3 C 2.456963 1.459871 0.000000 4 C 2.865802 2.508401 1.463277 0.000000 5 C 2.438054 2.824316 2.498700 1.462689 0.000000 6 C 1.449365 2.429877 2.848859 2.459879 1.353069 7 H 4.060601 2.717732 2.152900 3.455004 4.638059 8 H 1.087669 2.138072 3.457245 3.952376 3.396951 9 H 2.134803 1.090549 2.182278 3.480409 3.914706 10 C 3.691254 2.456049 1.366906 2.461136 3.759770 11 C 4.227878 3.772139 2.474537 1.367406 2.457639 12 H 3.438535 3.913609 3.472677 2.183524 1.089350 13 H 2.179569 3.391301 3.937899 3.460166 2.136332 14 H 4.934098 4.230946 2.792544 2.160624 3.448081 15 S 4.968751 4.324452 3.211609 2.864155 3.847057 16 O 6.296650 5.664856 4.431437 3.888304 4.856748 17 O 4.557497 3.610536 2.607063 2.975905 4.143004 18 H 4.876973 4.648634 3.467921 2.147637 2.706541 19 H 4.608343 3.455606 2.162724 2.762642 4.204267 6 7 8 9 10 6 C 0.000000 7 H 4.868235 0.000000 8 H 2.180972 4.785104 0.000000 9 H 3.433859 2.469679 2.496731 0.000000 10 C 4.212416 1.081977 4.590323 2.659814 0.000000 11 C 3.692388 3.952724 5.313582 4.643308 2.884819 12 H 2.133685 5.582174 4.306311 5.003936 4.632709 13 H 1.090117 5.931627 2.461712 4.304823 5.301223 14 H 4.605436 3.713349 6.015890 4.935490 2.691758 15 S 4.761083 3.815340 5.944593 4.930786 3.112650 16 O 5.937913 4.889972 7.302963 6.279280 4.175850 17 O 4.782067 2.522369 5.461066 3.944205 2.101884 18 H 4.051746 5.029799 5.936193 5.593966 3.965776 19 H 4.912178 1.811423 5.566507 3.723486 1.084671 11 12 13 14 15 11 C 0.000000 12 H 2.661336 0.000000 13 H 4.589914 2.491185 0.000000 14 H 1.085313 3.707458 5.559416 0.000000 15 S 2.350881 4.182592 5.655426 2.505122 0.000000 16 O 2.924989 4.947659 6.780192 2.797046 1.425994 17 O 2.912876 4.791254 5.784255 2.853060 1.451577 18 H 1.082399 2.453089 4.770944 1.796043 2.823116 19 H 2.665253 4.905314 5.995046 2.079535 2.997503 16 17 18 19 16 O 0.000000 17 O 2.602856 0.000000 18 H 3.032879 3.747536 0.000000 19 H 3.729431 2.223761 3.692852 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 2.990479 0.252774 -0.614626 2 6 0 2.123176 1.189300 -0.165756 3 6 0 0.883228 0.823572 0.512473 4 6 0 0.569605 -0.597909 0.661514 5 6 0 1.544462 -1.557693 0.143893 6 6 0 2.692569 -1.155910 -0.448742 7 1 0 0.088826 2.822837 0.595194 8 1 0 3.923282 0.520479 -1.105782 9 1 0 2.325125 2.254312 -0.285182 10 6 0 -0.026004 1.781375 0.865093 11 6 0 -0.639965 -1.024328 1.135757 12 1 0 1.311511 -2.614161 0.271534 13 1 0 3.425260 -1.873199 -0.818899 14 1 0 -1.267163 -0.422605 1.785723 15 16 0 -1.960922 -0.162029 -0.607274 16 8 0 -3.221537 -0.687834 -0.197593 17 8 0 -1.466691 1.201673 -0.551339 18 1 0 -0.902058 -2.073578 1.180119 19 1 0 -0.849510 1.600580 1.547488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9798442 0.6990606 0.5983979 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 337.5171886515 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013792 0.002554 0.004769 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.363336323119E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242339 -0.000313297 0.000041506 2 6 -0.000174235 -0.000025006 0.000202730 3 6 0.000301693 -0.000601706 0.000038839 4 6 0.003530808 0.000751200 -0.000446859 5 6 -0.000471520 -0.000273562 0.000188076 6 6 0.000323204 0.000270218 -0.000229652 7 1 0.000003775 0.000331647 -0.000557158 8 1 -0.000011245 0.000050579 -0.000044430 9 1 -0.000010657 0.000047147 -0.000047887 10 6 0.000539220 -0.000206291 0.002247639 11 6 -0.000266896 -0.000009497 0.001059357 12 1 0.000041776 -0.000047428 0.000056726 13 1 -0.000003898 -0.000059787 -0.000021708 14 1 0.000152777 -0.000553565 0.001041716 15 16 -0.001115318 0.001560193 -0.002470804 16 8 -0.001043861 0.000046510 0.000013034 17 8 -0.001354757 -0.001601928 -0.000584978 18 1 -0.000249656 -0.000091970 -0.000027129 19 1 -0.000433550 0.000726543 -0.000459016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530808 RMS 0.000832773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010657332 RMS 0.001895081 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06153 -0.00821 0.01165 0.01235 0.01464 Eigenvalues --- 0.01750 0.02048 0.02209 0.02709 0.02839 Eigenvalues --- 0.02932 0.03082 0.03501 0.03985 0.05172 Eigenvalues --- 0.06931 0.07580 0.08270 0.09709 0.09950 Eigenvalues --- 0.10942 0.11166 0.11212 0.11402 0.12048 Eigenvalues --- 0.13829 0.14343 0.15419 0.15740 0.17192 Eigenvalues --- 0.19548 0.22129 0.25614 0.26252 0.26412 Eigenvalues --- 0.26568 0.26994 0.27441 0.27946 0.28163 Eigenvalues --- 0.32188 0.42098 0.44473 0.47443 0.49541 Eigenvalues --- 0.51598 0.53632 0.55410 0.60629 0.69500 Eigenvalues --- 0.97431 Eigenvectors required to have negative eigenvalues: R14 A29 R19 D27 D17 1 0.54708 0.36950 -0.26617 0.20931 0.20508 D14 R9 A22 D26 D29 1 -0.17824 -0.17482 -0.16881 0.15916 0.15275 RFO step: Lambda0=9.451107404D-04 Lambda=-8.20786329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.07955862 RMS(Int)= 0.00786379 Iteration 2 RMS(Cart)= 0.01186405 RMS(Int)= 0.00045405 Iteration 3 RMS(Cart)= 0.00003395 RMS(Int)= 0.00045350 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00045350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55692 0.00025 0.00000 0.00901 0.00911 2.56603 R2 2.73890 -0.00043 0.00000 -0.01038 -0.01027 2.72863 R3 2.05540 0.00002 0.00000 -0.00018 -0.00018 2.05522 R4 2.75876 0.00025 0.00000 -0.01145 -0.01145 2.74731 R5 2.06084 0.00005 0.00000 0.00023 0.00023 2.06107 R6 2.76519 -0.00005 0.00000 -0.02543 -0.02553 2.73966 R7 2.58308 0.00244 0.00000 0.03202 0.03202 2.61510 R8 2.76408 0.00005 0.00000 -0.01272 -0.01282 2.75126 R9 2.58402 0.00119 0.00000 0.02644 0.02644 2.61046 R10 2.55693 0.00009 0.00000 0.00864 0.00864 2.56557 R11 2.05857 0.00004 0.00000 -0.00050 -0.00050 2.05807 R12 2.06002 0.00004 0.00000 0.00039 0.00039 2.06041 R13 2.04464 0.00044 0.00000 0.00886 0.00886 2.05350 R14 3.97198 0.00445 0.00000 -0.26131 -0.26131 3.71067 R15 2.04973 -0.00009 0.00000 -0.00200 -0.00200 2.04773 R16 2.05094 0.00024 0.00000 0.00054 0.00054 2.05148 R17 2.04544 0.00015 0.00000 0.00047 0.00047 2.04590 R18 2.69474 0.00091 0.00000 0.01207 0.01207 2.70681 R19 2.74308 -0.00064 0.00000 0.03366 0.03366 2.77675 A1 2.09787 -0.00002 0.00000 -0.00153 -0.00188 2.09599 A2 2.12842 -0.00004 0.00000 -0.00335 -0.00318 2.12524 A3 2.05690 0.00006 0.00000 0.00488 0.00505 2.06195 A4 2.12369 0.00070 0.00000 -0.00068 -0.00116 2.12253 A5 2.11872 -0.00035 0.00000 -0.00424 -0.00401 2.11471 A6 2.04072 -0.00034 0.00000 0.00486 0.00509 2.04581 A7 2.06318 -0.00106 0.00000 -0.00064 -0.00133 2.06185 A8 2.10514 -0.00289 0.00000 0.00363 0.00399 2.10913 A9 2.10814 0.00401 0.00000 -0.00314 -0.00282 2.10531 A10 2.04715 0.00063 0.00000 0.01221 0.01133 2.05848 A11 2.12687 0.00022 0.00000 -0.01412 -0.01375 2.11312 A12 2.10326 -0.00078 0.00000 0.00009 0.00044 2.10371 A13 2.12431 0.00008 0.00000 -0.00644 -0.00712 2.11719 A14 2.04023 -0.00001 0.00000 0.00779 0.00812 2.04835 A15 2.11853 -0.00007 0.00000 -0.00124 -0.00091 2.11761 A16 2.10964 -0.00030 0.00000 -0.00239 -0.00293 2.10672 A17 2.05162 0.00019 0.00000 0.00501 0.00517 2.05679 A18 2.12192 0.00011 0.00000 -0.00264 -0.00249 2.11944 A19 2.14067 -0.00195 0.00000 -0.04609 -0.04652 2.09415 A20 1.65974 0.00757 0.00000 0.05316 0.05321 1.71295 A21 2.15378 0.00192 0.00000 0.01581 0.01375 2.16753 A22 1.74174 -0.00528 0.00000 -0.03165 -0.03092 1.71083 A23 1.98008 -0.00018 0.00000 0.02056 0.02014 2.00022 A24 1.42791 -0.00114 0.00000 0.05125 0.05045 1.47836 A25 2.14838 0.00021 0.00000 -0.00675 -0.00761 2.14077 A26 2.13022 0.00001 0.00000 -0.00921 -0.01007 2.12015 A27 1.95300 -0.00042 0.00000 -0.00722 -0.00815 1.94485 A28 2.26053 -0.00101 0.00000 -0.03759 -0.03759 2.22294 A29 2.11583 0.01066 0.00000 0.06498 0.06498 2.18081 D1 0.01780 -0.00023 0.00000 0.04670 0.04665 0.06445 D2 -3.13567 0.00010 0.00000 0.04026 0.04008 -3.09558 D3 -3.12357 -0.00028 0.00000 0.04109 0.04126 -3.08231 D4 0.00615 0.00005 0.00000 0.03466 0.03469 0.04084 D5 0.00966 -0.00029 0.00000 -0.04225 -0.04198 -0.03232 D6 -3.13285 0.00003 0.00000 -0.06445 -0.06418 3.08616 D7 -3.13215 -0.00024 0.00000 -0.03688 -0.03678 3.11426 D8 0.00853 0.00008 0.00000 -0.05908 -0.05898 -0.05045 D9 -0.03477 0.00080 0.00000 0.01304 0.01281 -0.02196 D10 -3.05291 -0.00011 0.00000 0.01474 0.01451 -3.03839 D11 3.11819 0.00048 0.00000 0.01926 0.01918 3.13738 D12 0.10005 -0.00042 0.00000 0.02096 0.02089 0.12094 D13 0.02474 -0.00082 0.00000 -0.07479 -0.07496 -0.05022 D14 -3.00079 -0.00143 0.00000 -0.05709 -0.05716 -3.05795 D15 3.04266 -0.00042 0.00000 -0.07599 -0.07615 2.96651 D16 0.01713 -0.00103 0.00000 -0.05829 -0.05836 -0.04122 D17 0.08576 -0.00149 0.00000 0.09126 0.09159 0.17735 D18 1.91958 -0.00322 0.00000 0.07709 0.07647 1.99604 D19 -2.90550 0.00039 0.00000 0.17347 0.17365 -2.73185 D20 -2.92918 -0.00204 0.00000 0.09281 0.09321 -2.83597 D21 -1.09537 -0.00378 0.00000 0.07864 0.07809 -1.01727 D22 0.36275 -0.00017 0.00000 0.17502 0.17527 0.53802 D23 0.00115 0.00031 0.00000 0.08160 0.08169 0.08284 D24 3.12612 0.00001 0.00000 0.08862 0.08889 -3.06817 D25 3.02833 0.00098 0.00000 0.06314 0.06299 3.09133 D26 -0.12988 0.00068 0.00000 0.07015 0.07019 -0.05969 D27 -0.44607 -0.00055 0.00000 -0.10456 -0.10444 -0.55051 D28 3.06276 0.00021 0.00000 -0.02339 -0.02358 3.03918 D29 2.81526 -0.00127 0.00000 -0.08705 -0.08686 2.72840 D30 0.04090 -0.00051 0.00000 -0.00587 -0.00599 0.03491 D31 -0.01894 0.00024 0.00000 -0.02414 -0.02380 -0.04274 D32 3.12360 -0.00009 0.00000 -0.00105 -0.00079 3.12281 D33 3.14001 0.00056 0.00000 -0.03155 -0.03136 3.10865 D34 -0.00063 0.00023 0.00000 -0.00846 -0.00835 -0.00899 D35 0.96097 0.00141 0.00000 -0.02219 -0.02083 0.94015 D36 3.13229 0.00023 0.00000 -0.06290 -0.06270 3.06959 D37 -1.18688 0.00035 0.00000 -0.03278 -0.03434 -1.22122 D38 1.85368 0.00075 0.00000 0.01143 0.01143 1.86511 Item Value Threshold Converged? Maximum Force 0.010657 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.359610 0.001800 NO RMS Displacement 0.080643 0.001200 NO Predicted change in Energy=-1.002167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560817 0.224295 -0.089724 2 6 0 -2.487307 1.127021 0.323261 3 6 0 -3.756336 0.708757 0.896144 4 6 0 -4.027270 -0.712137 0.993474 5 6 0 -3.038462 -1.633797 0.452681 6 6 0 -1.854191 -1.188635 -0.039782 7 1 0 -4.636690 2.663967 0.862112 8 1 0 -0.589204 0.533373 -0.468222 9 1 0 -2.300775 2.199357 0.253519 10 6 0 -4.737794 1.635976 1.199540 11 6 0 -5.250909 -1.175967 1.436002 12 1 0 -3.282720 -2.695037 0.467153 13 1 0 -1.105042 -1.878409 -0.429382 14 1 0 -5.852953 -0.639157 2.162569 15 16 0 -6.596711 -0.320853 -0.227320 16 8 0 -7.885557 -0.806985 0.165449 17 8 0 -6.085368 1.051112 -0.103422 18 1 0 -5.493894 -2.230912 1.423015 19 1 0 -5.521287 1.476171 1.930852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357886 0.000000 3 C 2.454983 1.453814 0.000000 4 C 2.851949 2.490618 1.449766 0.000000 5 C 2.435189 2.818269 2.489892 1.455904 0.000000 6 C 1.443930 2.427941 2.845032 2.452945 1.357640 7 H 4.039676 2.696741 2.144534 3.433180 4.603558 8 H 1.087576 2.140480 3.452966 3.938039 3.397580 9 H 2.136872 1.090671 2.180255 3.464841 3.908570 10 C 3.707860 2.468115 1.383851 2.461899 3.759913 11 C 4.231472 3.765561 2.465235 1.381398 2.464032 12 H 3.434758 3.906599 3.463259 2.182489 1.089083 13 H 2.178178 3.392600 3.934439 3.453133 2.139155 14 H 4.923496 4.222561 2.795803 2.169154 3.440115 15 S 5.067183 4.391660 3.223352 2.871492 3.853227 16 O 6.413345 5.736409 4.458908 3.947277 4.925490 17 O 4.599497 3.624067 2.557485 2.923695 4.098978 18 H 4.877040 4.639477 3.455193 2.154569 2.706888 19 H 4.619009 3.451274 2.185085 2.810597 4.245152 6 7 8 9 10 6 C 0.000000 7 H 4.837174 0.000000 8 H 2.179235 4.763545 0.000000 9 H 3.429862 2.458200 2.495173 0.000000 10 C 4.222500 1.086666 4.605210 2.674213 0.000000 11 C 3.703483 3.930866 5.317838 4.636203 2.868140 12 H 2.137037 5.541494 4.307271 4.996494 4.627236 13 H 1.090322 5.896921 2.466635 4.303987 5.310478 14 H 4.598084 3.752481 6.000246 4.931492 2.710579 15 S 4.824905 3.733322 6.072715 5.003772 3.052979 16 O 6.046912 4.804996 7.445459 6.343157 4.116530 17 O 4.787835 2.373231 5.532535 3.971022 1.963602 18 H 4.058763 5.000925 5.939195 5.584892 3.946449 19 H 4.942892 1.826356 5.565058 3.702451 1.083613 11 12 13 14 15 11 C 0.000000 12 H 2.668335 0.000000 13 H 4.600141 2.492578 0.000000 14 H 1.085598 3.702321 5.549471 0.000000 15 S 2.304136 4.135405 5.711851 2.523106 0.000000 16 O 2.948189 4.984162 6.890367 2.854493 1.432381 17 O 2.833024 4.713175 5.787226 2.836502 1.469391 18 H 1.082645 2.453238 4.776784 1.791521 2.754657 19 H 2.711423 4.955055 6.027200 2.153673 3.007247 16 17 18 19 16 O 0.000000 17 O 2.601057 0.000000 18 H 3.054356 3.667633 0.000000 19 H 3.730847 2.153401 3.741806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056847 0.255741 -0.526005 2 6 0 2.154527 1.191086 -0.132554 3 6 0 0.884780 0.819050 0.469861 4 6 0 0.586071 -0.591768 0.618813 5 6 0 1.548633 -1.551650 0.097513 6 6 0 2.735249 -1.148249 -0.424403 7 1 0 0.044319 2.789992 0.380212 8 1 0 4.029566 0.531463 -0.926774 9 1 0 2.362074 2.256317 -0.241036 10 6 0 -0.073421 1.776319 0.753640 11 6 0 -0.640936 -1.014684 1.091949 12 1 0 1.282883 -2.606452 0.151096 13 1 0 3.464952 -1.866308 -0.799538 14 1 0 -1.222312 -0.441172 1.807216 15 16 0 -1.990531 -0.188227 -0.582747 16 8 0 -3.283832 -0.633743 -0.157774 17 8 0 -1.449598 1.176136 -0.511922 18 1 0 -0.905644 -2.064150 1.117862 19 1 0 -0.850410 1.657724 1.499590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0756831 0.6883164 0.5863865 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 337.8142116874 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002334 0.000871 0.000035 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.445165919609E-02 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163018 -0.001367485 0.000178918 2 6 -0.002517286 0.000451339 0.000487233 3 6 0.005108877 -0.006363759 -0.000441844 4 6 0.001924495 0.002966938 -0.000277341 5 6 -0.000426712 0.000639874 0.000513852 6 6 0.000143920 0.001354079 -0.001101317 7 1 -0.001391238 0.000605061 0.001439748 8 1 -0.000342340 0.000035502 -0.000549649 9 1 0.000223307 -0.000121771 0.000293566 10 6 -0.008012548 -0.000632066 -0.007330524 11 6 -0.009395428 0.000400610 -0.007058559 12 1 0.000377849 0.000050624 0.000902020 13 1 0.000158900 0.000037826 0.000580744 14 1 0.001100194 -0.000308491 0.000635157 15 16 0.002644572 -0.003879640 0.006746124 16 8 0.001881090 -0.000022869 0.000487284 17 8 0.007141078 0.006488205 0.002271079 18 1 0.000770154 -0.000270060 0.000955738 19 1 0.000448099 -0.000063914 0.001267773 ------------------------------------------------------------------- Cartesian Forces: Max 0.009395428 RMS 0.003048013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027702589 RMS 0.004603897 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10660 0.01140 0.01212 0.01298 0.01465 Eigenvalues --- 0.02000 0.02172 0.02245 0.02723 0.02845 Eigenvalues --- 0.02947 0.03194 0.03554 0.04021 0.05146 Eigenvalues --- 0.06976 0.07665 0.08237 0.09702 0.09969 Eigenvalues --- 0.10941 0.11168 0.11214 0.11556 0.12049 Eigenvalues --- 0.13899 0.14379 0.15429 0.15764 0.17207 Eigenvalues --- 0.19877 0.22059 0.25622 0.26252 0.26412 Eigenvalues --- 0.26566 0.27012 0.27448 0.27948 0.28163 Eigenvalues --- 0.32221 0.42129 0.44490 0.47512 0.49594 Eigenvalues --- 0.51607 0.53649 0.55411 0.60677 0.69509 Eigenvalues --- 0.97763 Eigenvectors required to have negative eigenvalues: R14 A29 R19 D22 D27 1 -0.65992 -0.31100 0.26679 0.22875 -0.20617 R9 D19 D29 D21 R7 1 0.18538 0.17895 -0.15361 0.14998 0.13821 RFO step: Lambda0=6.587780509D-03 Lambda=-4.78467298D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05224275 RMS(Int)= 0.00127955 Iteration 2 RMS(Cart)= 0.00238587 RMS(Int)= 0.00023029 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00023028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56603 0.00031 0.00000 -0.00547 -0.00542 2.56061 R2 2.72863 -0.00074 0.00000 0.00631 0.00636 2.73499 R3 2.05522 -0.00010 0.00000 -0.00006 -0.00006 2.05516 R4 2.74731 -0.00251 0.00000 0.00666 0.00667 2.75398 R5 2.06107 -0.00010 0.00000 -0.00014 -0.00014 2.06093 R6 2.73966 -0.00339 0.00000 0.01545 0.01540 2.75506 R7 2.61510 0.00082 0.00000 -0.02215 -0.02215 2.59295 R8 2.75126 -0.00088 0.00000 0.00913 0.00908 2.76034 R9 2.61046 0.00497 0.00000 -0.01622 -0.01622 2.59425 R10 2.56557 0.00075 0.00000 -0.00521 -0.00521 2.56035 R11 2.05807 -0.00012 0.00000 0.00026 0.00026 2.05833 R12 2.06041 -0.00012 0.00000 -0.00024 -0.00024 2.06017 R13 2.05350 0.00000 0.00000 -0.00452 -0.00452 2.04898 R14 3.71067 -0.01508 0.00000 0.19452 0.19452 3.90519 R15 2.04773 0.00054 0.00000 0.00082 0.00082 2.04856 R16 2.05148 -0.00034 0.00000 -0.00174 -0.00174 2.04974 R17 2.04590 0.00008 0.00000 -0.00055 -0.00055 2.04536 R18 2.70681 -0.00155 0.00000 -0.00876 -0.00876 2.69805 R19 2.77675 0.00146 0.00000 -0.02913 -0.02913 2.74762 A1 2.09599 -0.00030 0.00000 0.00099 0.00081 2.09680 A2 2.12524 0.00011 0.00000 0.00185 0.00193 2.12717 A3 2.06195 0.00019 0.00000 -0.00281 -0.00273 2.05922 A4 2.12253 -0.00132 0.00000 0.00072 0.00049 2.12302 A5 2.11471 0.00054 0.00000 0.00235 0.00245 2.11716 A6 2.04581 0.00077 0.00000 -0.00297 -0.00287 2.04294 A7 2.06185 0.00277 0.00000 0.00311 0.00279 2.06464 A8 2.10913 0.00498 0.00000 -0.00498 -0.00482 2.10431 A9 2.10531 -0.00795 0.00000 0.00264 0.00278 2.10810 A10 2.05848 -0.00092 0.00000 -0.00814 -0.00854 2.04995 A11 2.11312 -0.00089 0.00000 0.01014 0.01030 2.12342 A12 2.10371 0.00158 0.00000 -0.00047 -0.00031 2.10340 A13 2.11719 -0.00029 0.00000 0.00549 0.00517 2.12236 A14 2.04835 0.00008 0.00000 -0.00603 -0.00588 2.04247 A15 2.11761 0.00022 0.00000 0.00047 0.00062 2.11823 A16 2.10672 0.00012 0.00000 0.00258 0.00230 2.10902 A17 2.05679 -0.00006 0.00000 -0.00334 -0.00328 2.05352 A18 2.11944 -0.00007 0.00000 0.00115 0.00121 2.12064 A19 2.09415 0.00412 0.00000 0.03334 0.03289 2.12704 A20 1.71295 -0.01595 0.00000 -0.03432 -0.03409 1.67886 A21 2.16753 -0.00202 0.00000 0.00021 -0.00100 2.16653 A22 1.71083 0.01104 0.00000 0.01351 0.01391 1.72474 A23 2.00022 -0.00128 0.00000 -0.02045 -0.02091 1.97931 A24 1.47836 0.00205 0.00000 -0.04036 -0.04047 1.43789 A25 2.14077 -0.00081 0.00000 0.00787 0.00752 2.14829 A26 2.12015 -0.00041 0.00000 0.00772 0.00737 2.12753 A27 1.94485 0.00040 0.00000 0.00220 0.00183 1.94668 A28 2.22294 0.00091 0.00000 0.02892 0.02892 2.25185 A29 2.18081 -0.02770 0.00000 -0.03825 -0.03825 2.14256 D1 0.06445 0.00034 0.00000 -0.03548 -0.03551 0.02894 D2 -3.09558 -0.00042 0.00000 -0.02873 -0.02881 -3.12439 D3 -3.08231 0.00038 0.00000 -0.03068 -0.03060 -3.11292 D4 0.04084 -0.00038 0.00000 -0.02392 -0.02391 0.01693 D5 -0.03232 0.00088 0.00000 0.02814 0.02827 -0.00405 D6 3.08616 0.00036 0.00000 0.04709 0.04722 3.13338 D7 3.11426 0.00084 0.00000 0.02349 0.02354 3.13779 D8 -0.05045 0.00032 0.00000 0.04244 0.04249 -0.00796 D9 -0.02196 -0.00199 0.00000 -0.00363 -0.00375 -0.02571 D10 -3.03839 0.00036 0.00000 -0.01086 -0.01096 -3.04936 D11 3.13738 -0.00126 0.00000 -0.01018 -0.01023 3.12715 D12 0.12094 0.00110 0.00000 -0.01741 -0.01744 0.10350 D13 -0.05022 0.00238 0.00000 0.04895 0.04887 -0.00135 D14 -3.05795 0.00419 0.00000 0.03607 0.03604 -3.02191 D15 2.96651 0.00099 0.00000 0.05559 0.05553 3.02203 D16 -0.04122 0.00280 0.00000 0.04271 0.04270 0.00147 D17 0.17735 0.00348 0.00000 -0.04742 -0.04724 0.13011 D18 1.99604 0.00777 0.00000 -0.04320 -0.04343 1.95262 D19 -2.73185 -0.00080 0.00000 -0.11551 -0.11553 -2.84738 D20 -2.83597 0.00510 0.00000 -0.05484 -0.05461 -2.89058 D21 -1.01727 0.00938 0.00000 -0.05062 -0.05080 -1.06808 D22 0.53802 0.00081 0.00000 -0.12293 -0.12290 0.41512 D23 0.08284 -0.00128 0.00000 -0.05731 -0.05724 0.02560 D24 -3.06817 -0.00069 0.00000 -0.06486 -0.06470 -3.13288 D25 3.09133 -0.00328 0.00000 -0.04365 -0.04370 3.04762 D26 -0.05969 -0.00268 0.00000 -0.05119 -0.05117 -0.11086 D27 -0.55051 -0.00206 0.00000 0.05553 0.05557 -0.49494 D28 3.03918 0.00008 0.00000 0.00606 0.00599 3.04517 D29 2.72840 -0.00001 0.00000 0.04287 0.04294 2.77134 D30 0.03491 0.00214 0.00000 -0.00660 -0.00664 0.02827 D31 -0.04274 -0.00041 0.00000 0.01889 0.01906 -0.02368 D32 3.12281 0.00012 0.00000 -0.00069 -0.00057 3.12224 D33 3.10865 -0.00103 0.00000 0.02677 0.02688 3.13553 D34 -0.00899 -0.00050 0.00000 0.00719 0.00725 -0.00174 D35 0.94015 -0.00161 0.00000 0.01313 0.01379 0.95394 D36 3.06959 0.00144 0.00000 0.04257 0.04264 3.11224 D37 -1.22122 -0.00004 0.00000 0.01683 0.01609 -1.20513 D38 1.86511 -0.00241 0.00000 -0.00619 -0.00619 1.85892 Item Value Threshold Converged? Maximum Force 0.027703 0.000450 NO RMS Force 0.004604 0.000300 NO Maximum Displacement 0.229928 0.001800 NO RMS Displacement 0.052092 0.001200 NO Predicted change in Energy= 9.367022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586706 0.224860 -0.135489 2 6 0 -2.494690 1.128083 0.307027 3 6 0 -3.751725 0.712807 0.916331 4 6 0 -4.034209 -0.714150 1.013913 5 6 0 -3.030901 -1.636720 0.488648 6 6 0 -1.866584 -1.192081 -0.042730 7 1 0 -4.606140 2.686352 0.983785 8 1 0 -0.636164 0.530110 -0.566817 9 1 0 -2.310328 2.200350 0.231845 10 6 0 -4.701834 1.641802 1.258386 11 6 0 -5.251090 -1.179947 1.446182 12 1 0 -3.252801 -2.700868 0.557550 13 1 0 -1.111187 -1.882758 -0.418057 14 1 0 -5.886335 -0.629439 2.131693 15 16 0 -6.578956 -0.297286 -0.275481 16 8 0 -7.848585 -0.835620 0.094254 17 8 0 -6.094041 1.068320 -0.157047 18 1 0 -5.495937 -2.234208 1.437243 19 1 0 -5.525073 1.448533 1.936684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355016 0.000000 3 C 2.455958 1.457342 0.000000 4 C 2.862365 2.502724 1.457918 0.000000 5 C 2.437361 2.822171 2.494549 1.460708 0.000000 6 C 1.447293 2.428994 2.846428 2.458355 1.354880 7 H 4.053233 2.710060 2.151617 3.448395 4.627688 8 H 1.087544 2.138994 3.455406 3.948873 3.397635 9 H 2.135679 1.090595 2.181498 3.475299 3.912580 10 C 3.695218 2.457739 1.372130 2.460894 3.759418 11 C 4.231180 3.771263 2.472115 1.372816 2.460641 12 H 3.437450 3.911312 3.468548 2.183098 1.089219 13 H 2.178995 3.391901 3.935733 3.458359 2.137277 14 H 4.935256 4.233385 2.799158 2.164943 3.444956 15 S 5.021434 4.364886 3.230161 2.883063 3.868679 16 O 6.355197 5.706627 4.456197 3.925556 4.899733 17 O 4.585625 3.629637 2.600956 2.965004 4.137268 18 H 4.878790 4.646491 3.463888 2.150915 2.707994 19 H 4.615411 3.455676 2.174207 2.784130 4.223327 6 7 8 9 10 6 C 0.000000 7 H 4.858101 0.000000 8 H 2.180491 4.776448 0.000000 9 H 3.432330 2.464216 2.496075 0.000000 10 C 4.214551 1.084274 4.593137 2.661778 0.000000 11 C 3.697552 3.946903 5.317331 4.642101 2.880836 12 H 2.135034 5.570938 4.306995 5.001627 4.631377 13 H 1.090197 5.920864 2.463678 4.304891 5.303370 14 H 4.604681 3.735112 6.015880 4.940137 2.706333 15 S 4.802217 3.792078 6.007183 4.971594 3.104255 16 O 5.994177 4.869189 7.370295 6.317304 4.170714 17 O 4.795192 2.476565 5.499636 3.968527 2.066536 18 H 4.055682 5.020884 5.939285 5.591636 3.960561 19 H 4.927014 1.812361 5.568883 3.715682 1.084049 11 12 13 14 15 11 C 0.000000 12 H 2.663837 0.000000 13 H 4.594359 2.491510 0.000000 14 H 1.084676 3.701926 5.556445 0.000000 15 S 2.346582 4.187417 5.694784 2.526764 0.000000 16 O 2.948432 4.981468 6.837507 2.836210 1.427748 17 O 2.887147 4.773895 5.797053 2.857246 1.453977 18 H 1.082356 2.454240 4.774065 1.791635 2.803217 19 H 2.687856 4.927755 6.010383 2.118137 3.008692 16 17 18 19 16 O 0.000000 17 O 2.601262 0.000000 18 H 3.048707 3.715667 0.000000 19 H 3.743075 2.202725 3.716567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019496 0.254951 -0.588356 2 6 0 2.140202 1.190223 -0.154562 3 6 0 0.889741 0.820396 0.496147 4 6 0 0.581342 -0.596641 0.645879 5 6 0 1.553599 -1.555826 0.127857 6 6 0 2.713787 -1.152284 -0.443823 7 1 0 0.076480 2.812258 0.519590 8 1 0 3.965579 0.526770 -1.050733 9 1 0 2.344006 2.255552 -0.268296 10 6 0 -0.033493 1.779109 0.829686 11 6 0 -0.634119 -1.023381 1.120400 12 1 0 1.312289 -2.612468 0.235908 13 1 0 3.446355 -1.869894 -0.813839 14 1 0 -1.242130 -0.438499 1.802131 15 16 0 -1.984044 -0.168484 -0.598118 16 8 0 -3.255128 -0.668602 -0.182556 17 8 0 -1.469482 1.189913 -0.534628 18 1 0 -0.899988 -2.072133 1.150874 19 1 0 -0.844342 1.624386 1.532358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132477 0.6906774 0.5908557 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 337.3041341871 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001975 -0.001266 -0.000017 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.366988091588E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280537 0.000429539 0.000342794 2 6 0.000269325 -0.000250570 -0.000927395 3 6 -0.000363689 0.000204571 0.001361147 4 6 0.000159218 -0.000488498 0.000408653 5 6 0.000130827 0.000013493 -0.000310114 6 6 -0.000335227 -0.000259414 0.000009168 7 1 -0.000046429 -0.000012102 0.000290832 8 1 -0.000071975 0.000023222 -0.000178533 9 1 0.000089016 -0.000017670 0.000111338 10 6 -0.000275030 0.000110057 -0.000649018 11 6 -0.000413139 0.000032286 -0.001241802 12 1 0.000115307 -0.000010859 0.000183747 13 1 0.000018191 -0.000012191 0.000100996 14 1 0.000118932 0.000186624 0.000052816 15 16 -0.000153899 -0.000619692 0.000779421 16 8 0.000234517 0.000097690 0.000112975 17 8 0.000607181 0.001081117 -0.000272230 18 1 0.000279739 -0.000195565 0.000188749 19 1 -0.000082328 -0.000312039 -0.000363544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361147 RMS 0.000412463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002619619 RMS 0.000385520 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10881 0.00595 0.01179 0.01264 0.01592 Eigenvalues --- 0.01985 0.02046 0.02261 0.02714 0.02846 Eigenvalues --- 0.02946 0.03112 0.03562 0.04193 0.05163 Eigenvalues --- 0.06851 0.07662 0.08415 0.09697 0.09974 Eigenvalues --- 0.10942 0.11166 0.11213 0.11474 0.12048 Eigenvalues --- 0.13884 0.14347 0.15430 0.15761 0.17210 Eigenvalues --- 0.20622 0.22164 0.25616 0.26252 0.26413 Eigenvalues --- 0.26571 0.27018 0.27447 0.27968 0.28164 Eigenvalues --- 0.32200 0.42176 0.44493 0.47686 0.49616 Eigenvalues --- 0.51604 0.54004 0.55418 0.60647 0.69495 Eigenvalues --- 0.97769 Eigenvectors required to have negative eigenvalues: R14 A29 R19 D27 D22 1 -0.66311 -0.29037 0.25953 -0.25028 0.24656 D19 R9 D29 R7 D21 1 0.18773 0.18516 -0.18168 0.13602 0.13475 RFO step: Lambda0=2.397224773D-05 Lambda=-1.26132853D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01746446 RMS(Int)= 0.00012061 Iteration 2 RMS(Cart)= 0.00018935 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 -0.00045 0.00000 -0.00285 -0.00285 2.55776 R2 2.73499 0.00015 0.00000 0.00242 0.00243 2.73742 R3 2.05516 0.00001 0.00000 0.00037 0.00037 2.05553 R4 2.75398 0.00033 0.00000 0.00355 0.00355 2.75753 R5 2.06093 -0.00001 0.00000 0.00014 0.00014 2.06107 R6 2.75506 0.00051 0.00000 0.00330 0.00330 2.75836 R7 2.59295 0.00001 0.00000 -0.00177 -0.00177 2.59118 R8 2.76034 -0.00001 0.00000 0.00125 0.00125 2.76158 R9 2.59425 -0.00031 0.00000 -0.00231 -0.00231 2.59193 R10 2.56035 -0.00040 0.00000 -0.00229 -0.00230 2.55806 R11 2.05833 0.00000 0.00000 0.00002 0.00002 2.05834 R12 2.06017 -0.00001 0.00000 -0.00017 -0.00017 2.06000 R13 2.04898 -0.00009 0.00000 -0.00030 -0.00030 2.04868 R14 3.90519 -0.00104 0.00000 0.00903 0.00903 3.91422 R15 2.04856 -0.00011 0.00000 -0.00010 -0.00010 2.04846 R16 2.04974 0.00006 0.00000 0.00058 0.00058 2.05032 R17 2.04536 0.00013 0.00000 0.00075 0.00075 2.04611 R18 2.69805 -0.00022 0.00000 -0.00066 -0.00066 2.69739 R19 2.74762 0.00039 0.00000 0.00340 0.00340 2.75102 A1 2.09680 0.00015 0.00000 0.00151 0.00150 2.09830 A2 2.12717 -0.00009 0.00000 0.00014 0.00015 2.12731 A3 2.05922 -0.00006 0.00000 -0.00165 -0.00165 2.05757 A4 2.12302 0.00010 0.00000 0.00137 0.00135 2.12438 A5 2.11716 -0.00009 0.00000 0.00008 0.00009 2.11725 A6 2.04294 -0.00002 0.00000 -0.00150 -0.00150 2.04145 A7 2.06464 -0.00040 0.00000 -0.00449 -0.00455 2.06009 A8 2.10431 -0.00029 0.00000 0.00065 0.00062 2.10493 A9 2.10810 0.00066 0.00000 0.00209 0.00206 2.11015 A10 2.04995 0.00015 0.00000 0.00303 0.00299 2.05293 A11 2.12342 0.00014 0.00000 -0.00328 -0.00327 2.12015 A12 2.10340 -0.00032 0.00000 -0.00029 -0.00028 2.10312 A13 2.12236 -0.00001 0.00000 -0.00077 -0.00080 2.12155 A14 2.04247 0.00003 0.00000 -0.00033 -0.00032 2.04215 A15 2.11823 -0.00002 0.00000 0.00109 0.00110 2.11934 A16 2.10902 0.00001 0.00000 -0.00051 -0.00053 2.10849 A17 2.05352 0.00002 0.00000 -0.00054 -0.00053 2.05299 A18 2.12064 -0.00003 0.00000 0.00105 0.00106 2.12170 A19 2.12704 0.00010 0.00000 0.00186 0.00186 2.12889 A20 1.67886 -0.00012 0.00000 0.00005 0.00005 1.67891 A21 2.16653 -0.00011 0.00000 -0.00240 -0.00241 2.16412 A22 1.72474 0.00046 0.00000 0.00277 0.00277 1.72751 A23 1.97931 0.00003 0.00000 -0.00032 -0.00033 1.97897 A24 1.43789 -0.00048 0.00000 0.00252 0.00252 1.44041 A25 2.14829 -0.00020 0.00000 -0.00026 -0.00028 2.14801 A26 2.12753 -0.00020 0.00000 -0.00037 -0.00039 2.12714 A27 1.94668 0.00027 0.00000 0.00441 0.00439 1.95107 A28 2.25185 -0.00015 0.00000 -0.00219 -0.00219 2.24967 A29 2.14256 -0.00262 0.00000 -0.01872 -0.01872 2.12384 D1 0.02894 0.00002 0.00000 -0.00421 -0.00419 0.02475 D2 -3.12439 -0.00011 0.00000 -0.00897 -0.00896 -3.13335 D3 -3.11292 0.00000 0.00000 -0.00636 -0.00635 -3.11927 D4 0.01693 -0.00013 0.00000 -0.01112 -0.01112 0.00582 D5 -0.00405 0.00012 0.00000 0.01002 0.01002 0.00597 D6 3.13338 0.00008 0.00000 0.01079 0.01079 -3.13902 D7 3.13779 0.00013 0.00000 0.01208 0.01209 -3.13330 D8 -0.00796 0.00009 0.00000 0.01286 0.01286 0.00490 D9 -0.02571 -0.00022 0.00000 -0.01120 -0.01117 -0.03688 D10 -3.04936 -0.00002 0.00000 0.00542 0.00540 -3.04395 D11 3.12715 -0.00009 0.00000 -0.00664 -0.00661 3.12054 D12 0.10350 0.00010 0.00000 0.00998 0.00996 0.11347 D13 -0.00135 0.00029 0.00000 0.02052 0.02050 0.01915 D14 -3.02191 0.00051 0.00000 0.02565 0.02563 -2.99628 D15 3.02203 0.00002 0.00000 0.00376 0.00377 3.02580 D16 0.00147 0.00025 0.00000 0.00890 0.00890 0.01038 D17 0.13011 -0.00011 0.00000 -0.03844 -0.03845 0.09166 D18 1.95262 0.00039 0.00000 -0.03455 -0.03456 1.91806 D19 -2.84738 -0.00029 0.00000 -0.03159 -0.03160 -2.87898 D20 -2.89058 0.00017 0.00000 -0.02096 -0.02095 -2.91153 D21 -1.06808 0.00066 0.00000 -0.01707 -0.01705 -1.08513 D22 0.41512 -0.00001 0.00000 -0.01411 -0.01410 0.40102 D23 0.02560 -0.00017 0.00000 -0.01556 -0.01557 0.01003 D24 -3.13288 -0.00015 0.00000 -0.01644 -0.01645 3.13386 D25 3.04762 -0.00036 0.00000 -0.02086 -0.02087 3.02675 D26 -0.11086 -0.00033 0.00000 -0.02174 -0.02175 -0.13261 D27 -0.49494 -0.00015 0.00000 0.00978 0.00979 -0.48515 D28 3.04517 0.00020 0.00000 -0.00307 -0.00307 3.04211 D29 2.77134 0.00005 0.00000 0.01486 0.01486 2.78620 D30 0.02827 0.00039 0.00000 0.00200 0.00200 0.03027 D31 -0.02368 -0.00003 0.00000 0.00034 0.00033 -0.02335 D32 3.12224 0.00001 0.00000 -0.00046 -0.00046 3.12177 D33 3.13553 -0.00006 0.00000 0.00127 0.00126 3.13679 D34 -0.00174 -0.00002 0.00000 0.00047 0.00047 -0.00127 D35 0.95394 0.00022 0.00000 0.00631 0.00631 0.96025 D36 3.11224 0.00039 0.00000 0.00891 0.00891 3.12114 D37 -1.20513 0.00033 0.00000 0.00864 0.00864 -1.19649 D38 1.85892 -0.00035 0.00000 -0.01395 -0.01395 1.84497 Item Value Threshold Converged? Maximum Force 0.002620 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.061789 0.001800 NO RMS Displacement 0.017489 0.001200 NO Predicted change in Energy=-5.167769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598660 0.224501 -0.148665 2 6 0 -2.503281 1.126112 0.299381 3 6 0 -3.752893 0.711374 0.928497 4 6 0 -4.031519 -0.718272 1.023844 5 6 0 -3.025143 -1.640975 0.502862 6 6 0 -1.867999 -1.194628 -0.039543 7 1 0 -4.601266 2.686917 1.014591 8 1 0 -0.657250 0.530538 -0.599514 9 1 0 -2.322091 2.198629 0.219150 10 6 0 -4.703454 1.638458 1.270715 11 6 0 -5.250999 -1.183702 1.445163 12 1 0 -3.240023 -2.705568 0.585862 13 1 0 -1.109246 -1.883241 -0.411616 14 1 0 -5.896632 -0.628325 2.117398 15 16 0 -6.562078 -0.283678 -0.287612 16 8 0 -7.828121 -0.825683 0.087660 17 8 0 -6.083636 1.086341 -0.171718 18 1 0 -5.495977 -2.238301 1.432506 19 1 0 -5.533016 1.437642 1.938957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353509 0.000000 3 C 2.457243 1.459221 0.000000 4 C 2.860490 2.502421 1.459662 0.000000 5 C 2.437076 2.823210 2.498867 1.461367 0.000000 6 C 1.448578 2.429873 2.850048 2.457341 1.353666 7 H 4.053678 2.710937 2.151724 3.452537 4.634294 8 H 1.087739 2.137884 3.456953 3.947215 3.396707 9 H 2.134437 1.090669 2.182268 3.475340 3.913736 10 C 3.695086 2.459015 1.371191 2.463051 3.763112 11 C 4.226453 3.768025 2.470340 1.371593 2.459973 12 H 3.437864 3.912369 3.472165 2.183492 1.089229 13 H 2.179735 3.391909 3.939137 3.457943 2.136732 14 H 4.933043 4.230610 2.793545 2.163931 3.446394 15 S 4.991299 4.336577 3.218784 2.883144 3.870015 16 O 6.321782 5.675232 4.435881 3.911799 4.889346 17 O 4.567090 3.611435 2.604503 2.982815 4.153035 18 H 4.873867 4.643218 3.463084 2.149914 2.706669 19 H 4.616171 3.458982 2.171942 2.782066 4.222521 6 7 8 9 10 6 C 0.000000 7 H 4.862955 0.000000 8 H 2.180751 4.776041 0.000000 9 H 3.433265 2.462882 2.494881 0.000000 10 C 4.216985 1.084116 4.593148 2.662793 0.000000 11 C 3.694477 3.948320 5.312424 4.639156 2.880074 12 H 2.134601 5.578143 4.306763 5.002821 4.634783 13 H 1.090106 5.925758 2.462911 4.304709 5.305745 14 H 4.604669 3.726256 6.014623 4.936836 2.697934 15 S 4.788083 3.790112 5.968854 4.939245 3.094749 16 O 5.972885 4.859027 7.330275 6.283320 4.151524 17 O 4.794985 2.483262 5.471526 3.941977 2.071316 18 H 4.051963 5.023239 5.933705 5.588571 3.960244 19 H 4.927033 1.811987 5.571334 3.721139 1.083996 11 12 13 14 15 11 C 0.000000 12 H 2.664301 0.000000 13 H 4.592505 2.492267 0.000000 14 H 1.084982 3.703797 5.557858 0.000000 15 S 2.351909 4.202922 5.683955 2.519062 0.000000 16 O 2.934715 4.983254 6.819896 2.808815 1.427398 17 O 2.908725 4.799858 5.798321 2.866200 1.455778 18 H 1.082753 2.454480 4.771820 1.794888 2.813526 19 H 2.682314 4.924923 6.010257 2.105297 2.996585 16 17 18 19 16 O 0.000000 17 O 2.601219 0.000000 18 H 3.040230 3.737931 0.000000 19 H 3.717183 2.209422 3.710852 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000515 0.270582 -0.602039 2 6 0 2.120542 1.197042 -0.155603 3 6 0 0.880961 0.817628 0.514329 4 6 0 0.583913 -0.604699 0.653478 5 6 0 1.563485 -1.555658 0.132219 6 6 0 2.713244 -1.141021 -0.449624 7 1 0 0.063948 2.807434 0.569824 8 1 0 3.934845 0.550601 -1.083486 9 1 0 2.315347 2.264270 -0.268011 10 6 0 -0.047181 1.767546 0.855463 11 6 0 -0.631434 -1.040554 1.116324 12 1 0 1.335186 -2.614380 0.248008 13 1 0 3.452404 -1.850411 -0.822101 14 1 0 -1.252036 -0.458393 1.789472 15 16 0 -1.971720 -0.165228 -0.606730 16 8 0 -3.235871 -0.678092 -0.186780 17 8 0 -1.470580 1.199850 -0.538096 18 1 0 -0.892040 -2.091274 1.136993 19 1 0 -0.862789 1.596551 1.548711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9968804 0.6948526 0.5946397 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 337.4071086040 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003515 0.000304 -0.001847 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369146138013E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475412 -0.000757482 -0.000241418 2 6 -0.000729887 0.000558176 0.000898838 3 6 0.000138427 -0.000253071 -0.000396777 4 6 -0.000201679 0.000259572 0.000045395 5 6 -0.000502359 0.000087059 0.000354252 6 6 0.000447183 0.000493103 -0.000390209 7 1 -0.000279936 -0.000132812 -0.000181916 8 1 -0.000030848 0.000004822 -0.000033616 9 1 -0.000059264 0.000019137 -0.000086053 10 6 0.000944179 0.000091590 0.000344314 11 6 -0.000136112 0.000120197 -0.000826519 12 1 0.000043073 -0.000002121 0.000112696 13 1 0.000028893 -0.000011278 0.000015240 14 1 0.000185815 -0.000266612 0.000367036 15 16 0.000109622 0.001226538 0.000020903 16 8 -0.000341238 0.000061078 -0.000038434 17 8 -0.000040861 -0.001514223 -0.000002090 18 1 0.000067823 0.000105673 0.000290550 19 1 -0.000118242 -0.000089345 -0.000252193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514223 RMS 0.000420813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735283 RMS 0.000339029 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12003 0.00678 0.01163 0.01257 0.01595 Eigenvalues --- 0.01919 0.02113 0.02247 0.02674 0.02837 Eigenvalues --- 0.02921 0.02973 0.03586 0.04229 0.05279 Eigenvalues --- 0.06843 0.07677 0.08556 0.09705 0.10031 Eigenvalues --- 0.10942 0.11154 0.11198 0.11314 0.12044 Eigenvalues --- 0.14231 0.14443 0.15443 0.15765 0.17251 Eigenvalues --- 0.21201 0.23140 0.25623 0.26253 0.26412 Eigenvalues --- 0.26601 0.27052 0.27445 0.28008 0.28164 Eigenvalues --- 0.32195 0.42253 0.44576 0.47938 0.49606 Eigenvalues --- 0.51601 0.55168 0.55464 0.60583 0.69472 Eigenvalues --- 0.97867 Eigenvectors required to have negative eigenvalues: R14 A29 D27 D22 R19 1 0.67644 0.27689 0.26341 -0.25734 -0.24258 D19 D29 R9 D21 R7 1 -0.21193 0.19135 -0.17630 -0.13766 -0.12526 RFO step: Lambda0=7.624432399D-06 Lambda=-5.54995053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00678556 RMS(Int)= 0.00002890 Iteration 2 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55776 0.00063 0.00000 0.00189 0.00189 2.55965 R2 2.73742 -0.00041 0.00000 -0.00164 -0.00164 2.73578 R3 2.05553 -0.00001 0.00000 -0.00018 -0.00018 2.05535 R4 2.75753 -0.00044 0.00000 -0.00200 -0.00200 2.75553 R5 2.06107 0.00002 0.00000 -0.00006 -0.00006 2.06101 R6 2.75836 -0.00035 0.00000 -0.00088 -0.00088 2.75748 R7 2.59118 -0.00046 0.00000 0.00011 0.00011 2.59128 R8 2.76158 -0.00013 0.00000 -0.00090 -0.00090 2.76068 R9 2.59193 -0.00014 0.00000 0.00069 0.00069 2.59263 R10 2.55806 0.00056 0.00000 0.00164 0.00164 2.55970 R11 2.05834 0.00000 0.00000 0.00001 0.00001 2.05836 R12 2.06000 0.00002 0.00000 0.00010 0.00010 2.06010 R13 2.04868 -0.00011 0.00000 -0.00025 -0.00025 2.04843 R14 3.91422 0.00026 0.00000 -0.00270 -0.00270 3.91152 R15 2.04846 -0.00005 0.00000 0.00004 0.00004 2.04850 R16 2.05032 -0.00002 0.00000 0.00001 0.00001 2.05032 R17 2.04611 -0.00012 0.00000 -0.00036 -0.00036 2.04575 R18 2.69739 0.00027 0.00000 0.00075 0.00075 2.69814 R19 2.75102 -0.00113 0.00000 -0.00258 -0.00258 2.74844 A1 2.09830 -0.00018 0.00000 -0.00081 -0.00082 2.09749 A2 2.12731 0.00008 0.00000 -0.00029 -0.00029 2.12702 A3 2.05757 0.00010 0.00000 0.00111 0.00111 2.05868 A4 2.12438 0.00002 0.00000 -0.00063 -0.00063 2.12375 A5 2.11725 0.00001 0.00000 -0.00027 -0.00027 2.11698 A6 2.04145 -0.00003 0.00000 0.00093 0.00093 2.04238 A7 2.06009 0.00031 0.00000 0.00240 0.00240 2.06248 A8 2.10493 -0.00077 0.00000 -0.00102 -0.00102 2.10391 A9 2.11015 0.00047 0.00000 -0.00136 -0.00136 2.10879 A10 2.05293 -0.00020 0.00000 -0.00185 -0.00185 2.05108 A11 2.12015 0.00034 0.00000 0.00203 0.00202 2.12218 A12 2.10312 -0.00013 0.00000 0.00009 0.00008 2.10320 A13 2.12155 0.00014 0.00000 0.00069 0.00069 2.12224 A14 2.04215 -0.00008 0.00000 0.00010 0.00010 2.04226 A15 2.11934 -0.00006 0.00000 -0.00082 -0.00082 2.11852 A16 2.10849 -0.00007 0.00000 0.00031 0.00031 2.10880 A17 2.05299 0.00003 0.00000 0.00053 0.00054 2.05352 A18 2.12170 0.00004 0.00000 -0.00085 -0.00084 2.12086 A19 2.12889 -0.00027 0.00000 0.00039 0.00039 2.12928 A20 1.67891 0.00077 0.00000 -0.00201 -0.00201 1.67690 A21 2.16412 0.00032 0.00000 -0.00083 -0.00084 2.16328 A22 1.72751 -0.00050 0.00000 -0.00116 -0.00116 1.72635 A23 1.97897 -0.00002 0.00000 0.00138 0.00138 1.98035 A24 1.44041 -0.00045 0.00000 -0.00268 -0.00268 1.43773 A25 2.14801 -0.00002 0.00000 -0.00086 -0.00088 2.14713 A26 2.12714 0.00000 0.00000 -0.00044 -0.00046 2.12668 A27 1.95107 -0.00015 0.00000 -0.00288 -0.00290 1.94817 A28 2.24967 -0.00039 0.00000 -0.00154 -0.00154 2.24813 A29 2.12384 0.00174 0.00000 0.00862 0.00862 2.13246 D1 0.02475 -0.00009 0.00000 -0.00097 -0.00096 0.02378 D2 -3.13335 0.00003 0.00000 0.00135 0.00135 -3.13200 D3 -3.11927 -0.00008 0.00000 -0.00184 -0.00184 -3.12111 D4 0.00582 0.00004 0.00000 0.00048 0.00048 0.00629 D5 0.00597 -0.00001 0.00000 -0.00185 -0.00185 0.00412 D6 -3.13902 0.00006 0.00000 -0.00084 -0.00084 -3.13986 D7 -3.13330 -0.00002 0.00000 -0.00101 -0.00100 -3.13430 D8 0.00490 0.00005 0.00000 0.00001 0.00001 0.00491 D9 -0.03688 0.00010 0.00000 0.00288 0.00288 -0.03400 D10 -3.04395 0.00001 0.00000 0.00284 0.00284 -3.04111 D11 3.12054 -0.00001 0.00000 0.00066 0.00066 3.12120 D12 0.11347 -0.00011 0.00000 0.00063 0.00063 0.11410 D13 0.01915 -0.00002 0.00000 -0.00214 -0.00214 0.01701 D14 -2.99628 -0.00011 0.00000 -0.00450 -0.00450 -3.00078 D15 3.02580 -0.00003 0.00000 -0.00208 -0.00208 3.02372 D16 0.01038 -0.00012 0.00000 -0.00444 -0.00444 0.00594 D17 0.09166 0.00015 0.00000 0.01171 0.01171 0.10336 D18 1.91806 -0.00001 0.00000 0.00906 0.00906 1.92712 D19 -2.87898 -0.00001 0.00000 0.00443 0.00443 -2.87454 D20 -2.91153 0.00007 0.00000 0.01138 0.01138 -2.90015 D21 -1.08513 -0.00008 0.00000 0.00873 0.00873 -1.07640 D22 0.40102 -0.00009 0.00000 0.00411 0.00411 0.40513 D23 0.01003 -0.00007 0.00000 -0.00047 -0.00047 0.00956 D24 3.13386 -0.00009 0.00000 -0.00188 -0.00188 3.13198 D25 3.02675 0.00005 0.00000 0.00201 0.00201 3.02876 D26 -0.13261 0.00003 0.00000 0.00060 0.00060 -0.13201 D27 -0.48515 -0.00035 0.00000 -0.01109 -0.01108 -0.49623 D28 3.04211 0.00027 0.00000 0.00311 0.00310 3.04521 D29 2.78620 -0.00044 0.00000 -0.01338 -0.01337 2.77283 D30 0.03027 0.00018 0.00000 0.00082 0.00081 0.03108 D31 -0.02335 0.00010 0.00000 0.00252 0.00252 -0.02083 D32 3.12177 0.00002 0.00000 0.00147 0.00147 3.12324 D33 3.13679 0.00011 0.00000 0.00398 0.00398 3.14077 D34 -0.00127 0.00004 0.00000 0.00293 0.00293 0.00166 D35 0.96025 0.00062 0.00000 0.00752 0.00752 0.96777 D36 3.12114 0.00043 0.00000 0.00713 0.00713 3.12827 D37 -1.19649 0.00039 0.00000 0.00830 0.00830 -1.18819 D38 1.84497 0.00036 0.00000 -0.00701 -0.00701 1.83796 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.022102 0.001800 NO RMS Displacement 0.006773 0.001200 NO Predicted change in Energy=-2.397006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594633 0.225204 -0.144757 2 6 0 -2.499843 1.127312 0.304122 3 6 0 -3.751136 0.711733 0.926859 4 6 0 -4.033036 -0.716933 1.020115 5 6 0 -3.026444 -1.638930 0.499639 6 6 0 -1.867174 -1.192799 -0.040570 7 1 0 -4.603626 2.686096 1.002895 8 1 0 -0.652080 0.531651 -0.592704 9 1 0 -2.317198 2.199752 0.226631 10 6 0 -4.702363 1.639246 1.266280 11 6 0 -5.252925 -1.182836 1.440918 12 1 0 -3.241183 -2.703624 0.581799 13 1 0 -1.109560 -1.882442 -0.413204 14 1 0 -5.893021 -0.632405 2.122456 15 16 0 -6.569514 -0.289798 -0.282601 16 8 0 -7.839306 -0.819712 0.098741 17 8 0 -6.080920 1.075550 -0.171172 18 1 0 -5.496880 -2.237480 1.428525 19 1 0 -5.532446 1.438556 1.933948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354510 0.000000 3 C 2.456742 1.458164 0.000000 4 C 2.861880 2.502912 1.459195 0.000000 5 C 2.437278 2.822699 2.496659 1.460890 0.000000 6 C 1.447710 2.429402 2.848240 2.458142 1.354536 7 H 4.053040 2.709980 2.151890 3.450576 4.631049 8 H 1.087645 2.138536 3.456248 3.948545 3.397387 9 H 2.135151 1.090638 2.181903 3.475740 3.913188 10 C 3.694392 2.457422 1.371248 2.461743 3.760702 11 C 4.228480 3.769423 2.471642 1.371958 2.459927 12 H 3.437593 3.911874 3.470414 2.183138 1.089237 13 H 2.179341 3.392058 3.937440 3.458255 2.137060 14 H 4.934764 4.232801 2.797111 2.163757 3.444400 15 S 5.003366 4.349100 3.226315 2.883268 3.871098 16 O 6.336173 5.687086 4.443448 3.917549 4.898517 17 O 4.566242 3.612852 2.601140 2.970857 4.141039 18 H 4.875199 4.644173 3.463690 2.149814 2.706316 19 H 4.615150 3.456861 2.171535 2.780189 4.219976 6 7 8 9 10 6 C 0.000000 7 H 4.860330 0.000000 8 H 2.180603 4.775174 0.000000 9 H 3.432684 2.463101 2.495293 0.000000 10 C 4.215049 1.083981 4.592100 2.661588 0.000000 11 C 3.695702 3.947415 5.314401 4.640570 2.880584 12 H 2.134909 5.575181 4.306961 5.002298 4.632934 13 H 1.090157 5.923290 2.463605 4.304891 5.303884 14 H 4.604364 3.732078 6.016193 4.939816 2.703905 15 S 4.794371 3.791195 5.982222 4.953723 3.099435 16 O 5.985396 4.855699 7.345781 6.295013 4.153315 17 O 4.787288 2.480865 5.472278 3.948124 2.069889 18 H 4.052699 5.022018 5.935111 5.589629 3.960630 19 H 4.925136 1.812711 5.569957 3.719163 1.084017 11 12 13 14 15 11 C 0.000000 12 H 2.664204 0.000000 13 H 4.592895 2.491624 0.000000 14 H 1.084985 3.700786 5.556407 0.000000 15 S 2.345515 4.201372 5.688996 2.521769 0.000000 16 O 2.936437 4.992514 6.832347 2.813988 1.427796 17 O 2.895637 4.786776 5.789880 2.865859 1.454412 18 H 1.082563 2.454058 4.771435 1.792968 2.805702 19 H 2.681959 4.922991 6.008333 2.110552 2.995965 16 17 18 19 16 O 0.000000 17 O 2.599383 0.000000 18 H 3.043904 3.725091 0.000000 19 H 3.713403 2.205477 3.710789 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007295 0.266066 -0.596825 2 6 0 2.127971 1.195170 -0.151572 3 6 0 0.885189 0.817806 0.511251 4 6 0 0.582148 -0.602837 0.649783 5 6 0 1.560780 -1.555464 0.131151 6 6 0 2.714043 -1.143786 -0.447876 7 1 0 0.067313 2.807759 0.553582 8 1 0 3.943830 0.544295 -1.074800 9 1 0 2.326320 2.261882 -0.262369 10 6 0 -0.042320 1.770163 0.847500 11 6 0 -0.634875 -1.036434 1.111432 12 1 0 1.330588 -2.613761 0.247153 13 1 0 3.451139 -1.855975 -0.819251 14 1 0 -1.249439 -0.457135 1.792546 15 16 0 -1.977250 -0.167444 -0.604471 16 8 0 -3.246145 -0.665223 -0.179356 17 8 0 -1.463770 1.191856 -0.541558 18 1 0 -0.896355 -2.086715 1.133351 19 1 0 -0.859465 1.601590 1.539563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066371 0.6931121 0.5933304 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 337.4212474797 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000951 -0.000015 0.000840 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372037840174E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139182 0.000068937 -0.000054349 2 6 0.000176849 -0.000055649 0.000128012 3 6 -0.000100301 -0.000489394 -0.000128071 4 6 0.000662908 0.000306087 0.000071470 5 6 0.000079883 0.000091151 -0.000016119 6 6 -0.000132036 -0.000029098 -0.000013961 7 1 -0.000139400 -0.000016120 0.000066793 8 1 -0.000001302 0.000002030 0.000006965 9 1 -0.000012764 0.000000239 -0.000025630 10 6 -0.000138371 0.000075126 -0.000093284 11 6 -0.000531686 -0.000058505 -0.000516406 12 1 0.000020575 0.000002394 0.000013410 13 1 0.000025729 -0.000003165 0.000045989 14 1 0.000047487 -0.000012277 0.000134853 15 16 -0.000119069 -0.000249173 0.000356755 16 8 -0.000169249 0.000004079 -0.000013600 17 8 0.000462617 0.000420888 -0.000039495 18 1 0.000089650 -0.000083073 0.000165056 19 1 -0.000082338 0.000025524 -0.000088388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662908 RMS 0.000197941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552770 RMS 0.000161298 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11540 0.00693 0.00908 0.01225 0.01266 Eigenvalues --- 0.01789 0.02109 0.02205 0.02626 0.02831 Eigenvalues --- 0.02958 0.03065 0.03626 0.04178 0.05315 Eigenvalues --- 0.06926 0.07719 0.08552 0.09695 0.10068 Eigenvalues --- 0.10942 0.11034 0.11180 0.11246 0.12040 Eigenvalues --- 0.14371 0.14473 0.15451 0.15774 0.17255 Eigenvalues --- 0.21232 0.23793 0.25624 0.26256 0.26412 Eigenvalues --- 0.26628 0.27074 0.27445 0.28038 0.28164 Eigenvalues --- 0.32294 0.42296 0.44662 0.48034 0.49560 Eigenvalues --- 0.51604 0.55376 0.55857 0.60490 0.69440 Eigenvalues --- 0.97584 Eigenvectors required to have negative eigenvalues: R14 D27 A29 D22 D29 1 0.66530 0.30426 0.25258 -0.24139 0.23203 R19 D19 R9 D21 R7 1 -0.23151 -0.19321 -0.17829 -0.14649 -0.12138 RFO step: Lambda0=3.182119617D-06 Lambda=-2.31368636D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00842293 RMS(Int)= 0.00006139 Iteration 2 RMS(Cart)= 0.00009592 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55965 -0.00015 0.00000 -0.00139 -0.00139 2.55827 R2 2.73578 -0.00008 0.00000 0.00102 0.00102 2.73679 R3 2.05535 0.00000 0.00000 0.00004 0.00004 2.05539 R4 2.75553 0.00005 0.00000 0.00136 0.00136 2.75689 R5 2.06101 0.00000 0.00000 0.00003 0.00003 2.06103 R6 2.75748 -0.00019 0.00000 -0.00182 -0.00182 2.75566 R7 2.59128 0.00035 0.00000 0.00007 0.00007 2.59135 R8 2.76068 -0.00003 0.00000 0.00091 0.00091 2.76159 R9 2.59263 0.00034 0.00000 0.00065 0.00065 2.59328 R10 2.55970 -0.00017 0.00000 -0.00124 -0.00124 2.55846 R11 2.05836 -0.00001 0.00000 0.00005 0.00005 2.05841 R12 2.06010 0.00000 0.00000 0.00004 0.00004 2.06014 R13 2.04843 -0.00004 0.00000 -0.00067 -0.00067 2.04776 R14 3.91152 -0.00037 0.00000 0.00860 0.00860 3.92013 R15 2.04850 0.00000 0.00000 0.00006 0.00006 2.04856 R16 2.05032 0.00005 0.00000 0.00030 0.00030 2.05063 R17 2.04575 0.00006 0.00000 0.00014 0.00014 2.04589 R18 2.69814 0.00015 0.00000 0.00069 0.00069 2.69883 R19 2.74844 0.00030 0.00000 0.00071 0.00071 2.74915 A1 2.09749 -0.00001 0.00000 -0.00003 -0.00003 2.09746 A2 2.12702 0.00000 0.00000 0.00037 0.00037 2.12739 A3 2.05868 0.00001 0.00000 -0.00034 -0.00034 2.05834 A4 2.12375 0.00009 0.00000 -0.00002 -0.00002 2.12372 A5 2.11698 -0.00004 0.00000 0.00054 0.00054 2.11752 A6 2.04238 -0.00004 0.00000 -0.00048 -0.00048 2.04190 A7 2.06248 -0.00012 0.00000 0.00014 0.00014 2.06262 A8 2.10391 -0.00043 0.00000 -0.00184 -0.00184 2.10207 A9 2.10879 0.00055 0.00000 0.00231 0.00230 2.11110 A10 2.05108 0.00004 0.00000 0.00001 0.00001 2.05109 A11 2.12218 0.00010 0.00000 0.00011 0.00011 2.12228 A12 2.10320 -0.00016 0.00000 0.00001 0.00001 2.10321 A13 2.12224 0.00005 0.00000 0.00010 0.00010 2.12234 A14 2.04226 -0.00001 0.00000 -0.00029 -0.00029 2.04197 A15 2.11852 -0.00003 0.00000 0.00018 0.00018 2.11870 A16 2.10880 -0.00004 0.00000 -0.00004 -0.00004 2.10876 A17 2.05352 0.00002 0.00000 -0.00037 -0.00037 2.05316 A18 2.12086 0.00002 0.00000 0.00041 0.00041 2.12127 A19 2.12928 -0.00016 0.00000 0.00243 0.00242 2.13170 A20 1.67690 0.00038 0.00000 -0.00376 -0.00376 1.67314 A21 2.16328 0.00025 0.00000 0.00004 0.00001 2.16329 A22 1.72635 -0.00005 0.00000 0.00009 0.00009 1.72645 A23 1.98035 -0.00009 0.00000 -0.00097 -0.00099 1.97936 A24 1.43773 -0.00033 0.00000 -0.00621 -0.00621 1.43152 A25 2.14713 -0.00004 0.00000 -0.00065 -0.00066 2.14647 A26 2.12668 -0.00006 0.00000 -0.00044 -0.00045 2.12622 A27 1.94817 0.00002 0.00000 -0.00196 -0.00197 1.94619 A28 2.24813 -0.00013 0.00000 -0.00375 -0.00375 2.24437 A29 2.13246 -0.00030 0.00000 -0.00243 -0.00243 2.13003 D1 0.02378 -0.00005 0.00000 -0.00328 -0.00328 0.02051 D2 -3.13200 -0.00004 0.00000 0.00002 0.00002 -3.13198 D3 -3.12111 0.00000 0.00000 -0.00213 -0.00213 -3.12323 D4 0.00629 0.00001 0.00000 0.00117 0.00117 0.00746 D5 0.00412 0.00004 0.00000 -0.00106 -0.00106 0.00306 D6 -3.13986 0.00005 0.00000 -0.00044 -0.00044 -3.14030 D7 -3.13430 -0.00001 0.00000 -0.00217 -0.00216 -3.13647 D8 0.00491 0.00001 0.00000 -0.00155 -0.00155 0.00336 D9 -0.03400 0.00002 0.00000 0.00607 0.00607 -0.02794 D10 -3.04111 -0.00007 0.00000 0.00078 0.00078 -3.04032 D11 3.12120 0.00000 0.00000 0.00290 0.00290 3.12410 D12 0.11410 -0.00008 0.00000 -0.00239 -0.00238 0.11171 D13 0.01701 0.00003 0.00000 -0.00457 -0.00457 0.01244 D14 -3.00078 0.00010 0.00000 -0.00572 -0.00572 -3.00649 D15 3.02372 0.00003 0.00000 0.00040 0.00040 3.02413 D16 0.00594 0.00010 0.00000 -0.00075 -0.00074 0.00520 D17 0.10336 0.00004 0.00000 0.00451 0.00452 0.10788 D18 1.92712 0.00019 0.00000 0.00275 0.00275 1.92987 D19 -2.87454 0.00006 0.00000 -0.00724 -0.00724 -2.88178 D20 -2.90015 0.00001 0.00000 -0.00073 -0.00073 -2.90088 D21 -1.07640 0.00016 0.00000 -0.00250 -0.00250 -1.07890 D22 0.40513 0.00003 0.00000 -0.01249 -0.01249 0.39264 D23 0.00956 -0.00005 0.00000 0.00051 0.00052 0.01007 D24 3.13198 -0.00002 0.00000 0.00020 0.00020 3.13218 D25 3.02876 -0.00009 0.00000 0.00165 0.00166 3.03041 D26 -0.13201 -0.00007 0.00000 0.00134 0.00134 -0.13067 D27 -0.49623 -0.00014 0.00000 -0.00355 -0.00355 -0.49977 D28 3.04521 0.00014 0.00000 0.00646 0.00646 3.05167 D29 2.77283 -0.00009 0.00000 -0.00473 -0.00473 2.76810 D30 0.03108 0.00020 0.00000 0.00528 0.00528 0.03635 D31 -0.02083 0.00001 0.00000 0.00240 0.00240 -0.01843 D32 3.12324 0.00000 0.00000 0.00176 0.00176 3.12500 D33 3.14077 -0.00002 0.00000 0.00273 0.00273 -3.13968 D34 0.00166 -0.00003 0.00000 0.00209 0.00210 0.00375 D35 0.96777 0.00044 0.00000 0.01823 0.01824 0.98601 D36 3.12827 0.00036 0.00000 0.01980 0.01980 -3.13512 D37 -1.18819 0.00023 0.00000 0.01810 0.01809 -1.17010 D38 1.83796 0.00016 0.00000 -0.01907 -0.01907 1.81888 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.037346 0.001800 NO RMS Displacement 0.008444 0.001200 NO Predicted change in Energy=-9.991286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592353 0.226542 -0.141704 2 6 0 -2.497784 1.127096 0.307639 3 6 0 -3.752309 0.709811 0.924391 4 6 0 -4.032390 -0.718246 1.017379 5 6 0 -3.023950 -1.639359 0.497573 6 6 0 -1.865034 -1.192229 -0.040924 7 1 0 -4.604882 2.685389 1.000526 8 1 0 -0.648634 0.533657 -0.586781 9 1 0 -2.315667 2.199840 0.232971 10 6 0 -4.702771 1.638541 1.262777 11 6 0 -5.251886 -1.185860 1.438548 12 1 0 -3.237854 -2.704262 0.579546 13 1 0 -1.106790 -1.880706 -0.414497 14 1 0 -5.890630 -0.637222 2.123050 15 16 0 -6.579292 -0.290257 -0.280048 16 8 0 -7.852112 -0.800876 0.118504 17 8 0 -6.077349 1.071801 -0.183822 18 1 0 -5.492012 -2.241507 1.431319 19 1 0 -5.539586 1.435987 1.921471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353777 0.000000 3 C 2.456729 1.458884 0.000000 4 C 2.861796 2.502805 1.458232 0.000000 5 C 2.437156 2.822446 2.496254 1.461369 0.000000 6 C 1.448248 2.429225 2.848051 2.458068 1.353879 7 H 4.052894 2.710762 2.153041 3.451487 4.632036 8 H 1.087667 2.138110 3.456512 3.948468 3.397050 9 H 2.134822 1.090652 2.182244 3.475293 3.912944 10 C 3.693374 2.456794 1.371286 2.462535 3.761464 11 C 4.228978 3.770119 2.471165 1.372303 2.460650 12 H 3.437657 3.911642 3.469795 2.183402 1.089262 13 H 2.179606 3.391639 3.937280 3.458427 2.136732 14 H 4.934611 4.233195 2.797088 2.163823 3.444462 15 S 5.015554 4.360387 3.231508 2.890190 3.881395 16 O 6.348849 5.694004 4.442974 3.924930 4.915069 17 O 4.564145 3.613568 2.600959 2.971365 4.139799 18 H 4.875757 4.644949 3.463210 2.149923 2.706621 19 H 4.615203 3.457228 2.171603 2.780242 4.220624 6 7 8 9 10 6 C 0.000000 7 H 4.860793 0.000000 8 H 2.180888 4.775081 0.000000 9 H 3.432815 2.462805 2.495428 0.000000 10 C 4.214932 1.083627 4.591042 2.659666 0.000000 11 C 3.695896 3.949309 5.314944 4.640879 2.882649 12 H 2.134447 5.576229 4.306797 5.002075 4.633868 13 H 1.090180 5.923526 2.463480 4.304817 5.303719 14 H 4.603938 3.735365 6.016035 4.939806 2.707430 15 S 4.805722 3.793763 5.995467 4.964098 3.101920 16 O 6.001972 4.845257 7.359926 6.298383 4.144691 17 O 4.784333 2.484855 5.470185 3.949233 2.074442 18 H 4.052586 5.024628 5.935704 5.590239 3.963090 19 H 4.925530 1.811854 5.570184 3.718623 1.084050 11 12 13 14 15 11 C 0.000000 12 H 2.664536 0.000000 13 H 4.593301 2.491546 0.000000 14 H 1.085146 3.700308 5.556125 0.000000 15 S 2.348975 4.210882 5.700516 2.523791 0.000000 16 O 2.941411 5.012665 6.851970 2.809341 1.428162 17 O 2.900087 4.785824 5.785928 2.877027 1.454789 18 H 1.082638 2.453750 4.771519 1.791959 2.813953 19 H 2.681430 4.923454 6.008900 2.112360 2.984559 16 17 18 19 16 O 0.000000 17 O 2.597712 0.000000 18 H 3.060877 3.732200 0.000000 19 H 3.688092 2.203197 3.710320 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011653 0.273313 -0.590782 2 6 0 2.130345 1.197851 -0.142190 3 6 0 0.884142 0.814301 0.512188 4 6 0 0.584880 -0.606738 0.644596 5 6 0 1.567239 -1.555038 0.123734 6 6 0 2.720106 -1.138379 -0.450969 7 1 0 0.063253 2.804096 0.561615 8 1 0 3.949442 0.555485 -1.064017 9 1 0 2.326771 2.265651 -0.245831 10 6 0 -0.044297 1.765166 0.850242 11 6 0 -0.631536 -1.045615 1.103873 12 1 0 1.339322 -2.614339 0.235210 13 1 0 3.459197 -1.846905 -0.825440 14 1 0 -1.246155 -0.471618 1.789666 15 16 0 -1.984334 -0.169067 -0.604718 16 8 0 -3.255216 -0.650623 -0.165846 17 8 0 -1.459953 1.186883 -0.551477 18 1 0 -0.887567 -2.097298 1.126570 19 1 0 -0.868767 1.590741 1.532144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129547 0.6907085 0.5917296 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 337.3237652141 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001474 -0.000112 -0.000241 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372347503816E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293558 -0.000488197 -0.000187094 2 6 -0.000516679 0.000285838 0.000100333 3 6 0.000250057 0.000932541 0.000240026 4 6 -0.000182161 -0.000550798 0.000085273 5 6 -0.000576695 -0.000054981 0.000220493 6 6 0.000417451 0.000305334 -0.000241597 7 1 0.000111698 0.000052812 0.000120173 8 1 0.000007504 -0.000009072 -0.000002612 9 1 0.000015039 -0.000001229 0.000022217 10 6 -0.000250176 -0.000636564 -0.000529945 11 6 0.000101178 -0.000001580 0.000011827 12 1 -0.000025060 0.000003971 -0.000027797 13 1 0.000038018 0.000004344 0.000070121 14 1 -0.000021172 0.000077604 -0.000150360 15 16 0.000141030 0.000109749 0.000443241 16 8 0.000074916 -0.000000744 -0.000066577 17 8 0.000035254 -0.000183303 -0.000079154 18 1 -0.000027815 0.000046402 -0.000185015 19 1 0.000114055 0.000107873 0.000156445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932541 RMS 0.000263387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039241 RMS 0.000227964 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10416 0.00460 0.00953 0.01171 0.01248 Eigenvalues --- 0.01769 0.02102 0.02253 0.02543 0.02834 Eigenvalues --- 0.02966 0.02977 0.03637 0.04141 0.05323 Eigenvalues --- 0.06844 0.07740 0.08599 0.09751 0.10087 Eigenvalues --- 0.10918 0.10943 0.11178 0.11237 0.12042 Eigenvalues --- 0.14404 0.14541 0.15459 0.15784 0.17282 Eigenvalues --- 0.21573 0.24297 0.25628 0.26258 0.26412 Eigenvalues --- 0.26659 0.27123 0.27446 0.28075 0.28164 Eigenvalues --- 0.32299 0.42358 0.44735 0.48127 0.49597 Eigenvalues --- 0.51614 0.55392 0.56539 0.60459 0.69486 Eigenvalues --- 0.97807 Eigenvectors required to have negative eigenvalues: R14 D27 D29 A29 R19 1 0.64670 0.33345 0.25266 0.24655 -0.21824 D22 R9 D19 D21 A28 1 -0.21102 -0.17275 -0.15027 -0.13781 0.12938 RFO step: Lambda0=4.781209774D-06 Lambda=-1.48443663D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356540 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55827 0.00053 0.00000 0.00164 0.00164 2.55991 R2 2.73679 -0.00012 0.00000 -0.00117 -0.00117 2.73562 R3 2.05539 0.00001 0.00000 0.00001 0.00001 2.05540 R4 2.75689 -0.00015 0.00000 -0.00086 -0.00086 2.75603 R5 2.06103 0.00000 0.00000 -0.00002 -0.00002 2.06101 R6 2.75566 0.00032 0.00000 0.00301 0.00301 2.75867 R7 2.59135 -0.00052 0.00000 -0.00227 -0.00227 2.58908 R8 2.76159 -0.00021 0.00000 -0.00128 -0.00128 2.76031 R9 2.59328 -0.00019 0.00000 -0.00022 -0.00022 2.59306 R10 2.55846 0.00050 0.00000 0.00163 0.00163 2.56009 R11 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05838 R12 2.06014 0.00000 0.00000 -0.00005 -0.00005 2.06010 R13 2.04776 0.00003 0.00000 0.00015 0.00015 2.04790 R14 3.92013 -0.00035 0.00000 0.00924 0.00924 3.92936 R15 2.04856 -0.00001 0.00000 -0.00036 -0.00036 2.04820 R16 2.05063 -0.00004 0.00000 0.00005 0.00005 2.05067 R17 2.04589 -0.00004 0.00000 -0.00001 -0.00001 2.04588 R18 2.69883 -0.00009 0.00000 -0.00019 -0.00019 2.69865 R19 2.74915 -0.00020 0.00000 -0.00163 -0.00163 2.74752 A1 2.09746 0.00000 0.00000 0.00018 0.00017 2.09763 A2 2.12739 0.00001 0.00000 -0.00053 -0.00053 2.12686 A3 2.05834 -0.00001 0.00000 0.00036 0.00036 2.05869 A4 2.12372 -0.00008 0.00000 0.00024 0.00023 2.12396 A5 2.11752 0.00003 0.00000 -0.00057 -0.00057 2.11695 A6 2.04190 0.00004 0.00000 0.00033 0.00033 2.04223 A7 2.06262 0.00006 0.00000 -0.00061 -0.00061 2.06201 A8 2.10207 0.00040 0.00000 0.00104 0.00103 2.10310 A9 2.11110 -0.00048 0.00000 -0.00094 -0.00094 2.11016 A10 2.05109 0.00005 0.00000 0.00007 0.00007 2.05116 A11 2.12228 -0.00013 0.00000 0.00023 0.00023 2.12252 A12 2.10321 0.00007 0.00000 -0.00056 -0.00056 2.10265 A13 2.12234 -0.00004 0.00000 0.00016 0.00016 2.12250 A14 2.04197 0.00001 0.00000 0.00039 0.00040 2.04236 A15 2.11870 0.00003 0.00000 -0.00056 -0.00056 2.11814 A16 2.10876 0.00001 0.00000 -0.00006 -0.00006 2.10870 A17 2.05316 -0.00001 0.00000 0.00047 0.00047 2.05363 A18 2.12127 0.00000 0.00000 -0.00041 -0.00041 2.12086 A19 2.13170 -0.00003 0.00000 -0.00043 -0.00043 2.13127 A20 1.67314 -0.00062 0.00000 -0.00207 -0.00207 1.67107 A21 2.16329 0.00006 0.00000 0.00175 0.00175 2.16504 A22 1.72645 0.00064 0.00000 0.00145 0.00145 1.72790 A23 1.97936 -0.00003 0.00000 -0.00117 -0.00117 1.97819 A24 1.43152 0.00007 0.00000 -0.00014 -0.00013 1.43139 A25 2.14647 0.00000 0.00000 -0.00052 -0.00052 2.14595 A26 2.12622 0.00001 0.00000 -0.00046 -0.00046 2.12577 A27 1.94619 0.00008 0.00000 0.00190 0.00190 1.94809 A28 2.24437 0.00011 0.00000 0.00149 0.00149 2.24586 A29 2.13003 -0.00104 0.00000 -0.00146 -0.00146 2.12857 D1 0.02051 0.00006 0.00000 -0.00200 -0.00200 0.01850 D2 -3.13198 -0.00001 0.00000 -0.00235 -0.00235 -3.13433 D3 -3.12323 0.00006 0.00000 -0.00167 -0.00167 -3.12491 D4 0.00746 0.00000 0.00000 -0.00202 -0.00202 0.00544 D5 0.00306 0.00005 0.00000 0.00329 0.00329 0.00635 D6 -3.14030 0.00002 0.00000 0.00506 0.00506 -3.13524 D7 -3.13647 0.00005 0.00000 0.00297 0.00297 -3.13349 D8 0.00336 0.00001 0.00000 0.00475 0.00475 0.00811 D9 -0.02794 -0.00014 0.00000 -0.00179 -0.00179 -0.02973 D10 -3.04032 0.00005 0.00000 0.00269 0.00270 -3.03763 D11 3.12410 -0.00007 0.00000 -0.00145 -0.00145 3.12265 D12 0.11171 0.00011 0.00000 0.00304 0.00304 0.11475 D13 0.01244 0.00011 0.00000 0.00429 0.00429 0.01672 D14 -3.00649 0.00027 0.00000 0.00668 0.00668 -2.99981 D15 3.02413 -0.00001 0.00000 -0.00007 -0.00007 3.02406 D16 0.00520 0.00015 0.00000 0.00232 0.00233 0.00752 D17 0.10788 0.00005 0.00000 -0.00550 -0.00550 0.10238 D18 1.92987 0.00040 0.00000 -0.00525 -0.00525 1.92462 D19 -2.88178 0.00008 0.00000 -0.00673 -0.00673 -2.88851 D20 -2.90088 0.00020 0.00000 -0.00092 -0.00092 -2.90180 D21 -1.07890 0.00055 0.00000 -0.00067 -0.00067 -1.07956 D22 0.39264 0.00022 0.00000 -0.00215 -0.00215 0.39049 D23 0.01007 0.00000 0.00000 -0.00317 -0.00317 0.00690 D24 3.13218 0.00003 0.00000 -0.00348 -0.00348 3.12870 D25 3.03041 -0.00018 0.00000 -0.00548 -0.00548 3.02493 D26 -0.13067 -0.00015 0.00000 -0.00579 -0.00578 -0.13646 D27 -0.49977 0.00004 0.00000 -0.00005 -0.00005 -0.49982 D28 3.05167 -0.00024 0.00000 -0.00330 -0.00330 3.04836 D29 2.76810 0.00021 0.00000 0.00237 0.00237 2.77047 D30 0.03635 -0.00006 0.00000 -0.00088 -0.00088 0.03547 D31 -0.01843 -0.00008 0.00000 -0.00059 -0.00059 -0.01902 D32 3.12500 -0.00004 0.00000 -0.00244 -0.00244 3.12256 D33 -3.13968 -0.00011 0.00000 -0.00028 -0.00028 -3.13996 D34 0.00375 -0.00007 0.00000 -0.00213 -0.00213 0.00162 D35 0.98601 0.00011 0.00000 0.00380 0.00380 0.98981 D36 -3.13512 0.00007 0.00000 0.00315 0.00315 -3.13197 D37 -1.17010 -0.00001 0.00000 0.00183 0.00183 -1.16828 D38 1.81888 0.00007 0.00000 -0.00196 -0.00196 1.81692 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.014487 0.001800 NO RMS Displacement 0.003565 0.001200 NO Predicted change in Energy=-5.031783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594404 0.226170 -0.144980 2 6 0 -2.498599 1.127742 0.307423 3 6 0 -3.751003 0.711521 0.928113 4 6 0 -4.032244 -0.718007 1.020009 5 6 0 -3.024590 -1.638955 0.500284 6 6 0 -1.865916 -1.191960 -0.041005 7 1 0 -4.602622 2.686057 1.006021 8 1 0 -0.652802 0.533411 -0.594447 9 1 0 -2.315596 2.200271 0.232035 10 6 0 -4.701125 1.638776 1.266628 11 6 0 -5.252917 -1.185495 1.437516 12 1 0 -3.237322 -2.703926 0.584230 13 1 0 -1.107295 -1.881115 -0.412490 14 1 0 -5.893108 -0.636570 2.120473 15 16 0 -6.576380 -0.291788 -0.280690 16 8 0 -7.849091 -0.803238 0.116784 17 8 0 -6.074668 1.069609 -0.187000 18 1 0 -5.493845 -2.240918 1.426223 19 1 0 -5.539758 1.436556 1.922793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354647 0.000000 3 C 2.457237 1.458428 0.000000 4 C 2.862121 2.503325 1.459826 0.000000 5 C 2.437312 2.822848 2.497088 1.460694 0.000000 6 C 1.447627 2.429548 2.848857 2.458325 1.354742 7 H 4.052804 2.709851 2.151770 3.451547 4.631596 8 H 1.087672 2.138590 3.456698 3.948816 3.397497 9 H 2.135259 1.090639 2.182039 3.476224 3.913347 10 C 3.693212 2.456085 1.370083 2.462245 3.760529 11 C 4.228690 3.770205 2.472632 1.372188 2.459568 12 H 3.437498 3.912034 3.470937 2.183043 1.089250 13 H 2.179332 3.392229 3.938041 3.458352 2.137245 14 H 4.935125 4.233514 2.797800 2.163439 3.443572 15 S 5.010667 4.357664 3.232737 2.888963 3.878142 16 O 6.344235 5.691466 4.443768 3.923188 4.911345 17 O 4.559158 3.610554 2.602138 2.970511 4.136623 18 H 4.874510 4.644468 3.464464 2.149545 2.704985 19 H 4.615901 3.457374 2.171338 2.780245 4.219997 6 7 8 9 10 6 C 0.000000 7 H 4.860539 0.000000 8 H 2.180561 4.774563 0.000000 9 H 3.432782 2.462830 2.495271 0.000000 10 C 4.214426 1.083704 4.590681 2.660153 0.000000 11 C 3.695652 3.949429 5.314562 4.641600 2.882739 12 H 2.134881 5.576187 4.306898 5.002476 4.633298 13 H 1.090156 5.923557 2.463657 4.305010 5.303271 14 H 4.604207 3.734596 6.016681 4.940897 2.706857 15 S 4.801690 3.797223 5.989004 4.962613 3.104489 16 O 5.997866 4.848245 7.353847 6.297136 4.146717 17 O 4.780126 2.490607 5.463529 3.947735 2.079328 18 H 4.051536 5.024533 5.934282 5.590305 3.963068 19 H 4.925720 1.811063 5.570862 3.719832 1.083859 11 12 13 14 15 11 C 0.000000 12 H 2.663898 0.000000 13 H 4.592667 2.491482 0.000000 14 H 1.085169 3.699622 5.555970 0.000000 15 S 2.345740 4.209014 5.696860 2.520181 0.000000 16 O 2.937784 5.009944 6.847902 2.805069 1.428062 17 O 2.898245 4.783816 5.782076 2.875490 1.453924 18 H 1.082632 2.452596 4.769921 1.793133 2.807942 19 H 2.681963 4.923064 6.008928 2.112294 2.986151 16 17 18 19 16 O 0.000000 17 O 2.597772 0.000000 18 H 3.054299 3.728195 0.000000 19 H 3.689359 2.207263 3.711133 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008822 0.270409 -0.594750 2 6 0 2.129682 1.197082 -0.143685 3 6 0 0.885518 0.816176 0.515085 4 6 0 0.583904 -0.605992 0.647600 5 6 0 1.564602 -1.555315 0.127365 6 6 0 2.717393 -1.140239 -0.450657 7 1 0 0.067254 2.805667 0.564934 8 1 0 3.944536 0.551507 -1.072719 9 1 0 2.327832 2.264395 -0.248908 10 6 0 -0.041754 1.766584 0.852752 11 6 0 -0.634043 -1.043461 1.103806 12 1 0 1.337052 -2.614385 0.241635 13 1 0 3.456242 -1.850291 -0.822637 14 1 0 -1.249536 -0.468164 1.787761 15 16 0 -1.982526 -0.169048 -0.604845 16 8 0 -3.253650 -0.650082 -0.166425 17 8 0 -1.457321 1.185794 -0.555248 18 1 0 -0.891826 -2.094774 1.123300 19 1 0 -0.868106 1.593659 1.532450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0106320 0.6914057 0.5924339 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 337.3523449642 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000492 0.000049 0.000288 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372487292202E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283697 0.000456220 0.000143885 2 6 0.000481655 -0.000275076 -0.000201984 3 6 0.000130387 -0.000633099 0.000037093 4 6 -0.000198973 0.000235521 -0.000034675 5 6 0.000536786 0.000073142 -0.000216430 6 6 -0.000406013 -0.000276587 0.000234275 7 1 0.000051733 0.000085446 0.000087459 8 1 0.000004717 0.000003616 0.000024781 9 1 -0.000001247 -0.000003179 -0.000012996 10 6 -0.000482735 0.000180858 -0.000221218 11 6 0.000279188 0.000089144 0.000129935 12 1 -0.000011955 0.000003485 -0.000033845 13 1 -0.000014157 -0.000001292 -0.000016023 14 1 -0.000021301 -0.000016075 -0.000004889 15 16 -0.000066388 -0.000094569 0.000026324 16 8 -0.000033833 0.000007048 -0.000054109 17 8 0.000014437 0.000158095 -0.000014279 18 1 -0.000033455 0.000000808 -0.000002262 19 1 0.000054848 0.000006493 0.000128958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633099 RMS 0.000201424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000541153 RMS 0.000126992 Search for a saddle point. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10555 -0.00058 0.00987 0.01137 0.01236 Eigenvalues --- 0.01785 0.02135 0.02238 0.02571 0.02848 Eigenvalues --- 0.02962 0.03095 0.03752 0.04138 0.05327 Eigenvalues --- 0.06823 0.07731 0.08966 0.09844 0.10105 Eigenvalues --- 0.10748 0.10943 0.11187 0.11235 0.12040 Eigenvalues --- 0.14439 0.14609 0.15466 0.15791 0.17354 Eigenvalues --- 0.22329 0.24850 0.25641 0.26259 0.26415 Eigenvalues --- 0.26686 0.27189 0.27444 0.28145 0.28174 Eigenvalues --- 0.32328 0.42596 0.45213 0.48237 0.49843 Eigenvalues --- 0.51676 0.55398 0.57627 0.60481 0.69753 Eigenvalues --- 0.98185 Eigenvectors required to have negative eigenvalues: R14 D27 D29 A29 D22 1 -0.67266 -0.32803 -0.24612 -0.23056 0.21816 R19 D19 R9 D21 A28 1 0.20799 0.17476 0.16875 0.13395 -0.12918 RFO step: Lambda0=3.237613195D-07 Lambda=-5.75545153D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09589736 RMS(Int)= 0.01477511 Iteration 2 RMS(Cart)= 0.02975664 RMS(Int)= 0.00076046 Iteration 3 RMS(Cart)= 0.00072633 RMS(Int)= 0.00054896 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00054896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55991 -0.00049 0.00000 -0.02487 -0.02462 2.53529 R2 2.73562 0.00013 0.00000 0.01673 0.01673 2.75235 R3 2.05540 -0.00001 0.00000 0.00054 0.00054 2.05595 R4 2.75603 0.00018 0.00000 0.01661 0.01686 2.77288 R5 2.06101 0.00000 0.00000 0.00101 0.00101 2.06202 R6 2.75867 -0.00026 0.00000 -0.00393 -0.00395 2.75472 R7 2.58908 0.00054 0.00000 0.02523 0.02523 2.61431 R8 2.76031 0.00016 0.00000 0.01645 0.01620 2.77651 R9 2.59306 -0.00019 0.00000 -0.00952 -0.00952 2.58354 R10 2.56009 -0.00047 0.00000 -0.02316 -0.02340 2.53669 R11 2.05838 0.00000 0.00000 0.00121 0.00121 2.05960 R12 2.06010 0.00000 0.00000 0.00046 0.00046 2.06056 R13 2.04790 0.00007 0.00000 -0.00364 -0.00364 2.04427 R14 3.92936 0.00007 0.00000 0.02770 0.02770 3.95706 R15 2.04820 0.00003 0.00000 0.00454 0.00454 2.05274 R16 2.05067 0.00000 0.00000 0.00214 0.00214 2.05281 R17 2.04588 0.00001 0.00000 0.00290 0.00290 2.04877 R18 2.69865 0.00001 0.00000 0.00275 0.00275 2.70140 R19 2.74752 0.00012 0.00000 0.00398 0.00398 2.75150 A1 2.09763 0.00001 0.00000 -0.00067 -0.00136 2.09628 A2 2.12686 -0.00001 0.00000 0.00456 0.00490 2.13176 A3 2.05869 0.00000 0.00000 -0.00389 -0.00355 2.05514 A4 2.12396 0.00003 0.00000 0.00208 0.00158 2.12553 A5 2.11695 -0.00002 0.00000 0.00631 0.00647 2.12342 A6 2.04223 -0.00001 0.00000 -0.00820 -0.00803 2.03419 A7 2.06201 -0.00005 0.00000 0.00023 -0.00262 2.05939 A8 2.10310 -0.00012 0.00000 0.00409 0.00225 2.10534 A9 2.11016 0.00017 0.00000 -0.01829 -0.01985 2.09031 A10 2.05116 -0.00003 0.00000 -0.00860 -0.00983 2.04133 A11 2.12252 -0.00002 0.00000 0.00692 0.00751 2.13002 A12 2.10265 0.00006 0.00000 0.00106 0.00169 2.10434 A13 2.12250 0.00002 0.00000 0.00550 0.00404 2.12655 A14 2.04236 0.00000 0.00000 -0.00594 -0.00521 2.03716 A15 2.11814 -0.00001 0.00000 0.00044 0.00117 2.11931 A16 2.10870 0.00002 0.00000 0.00092 -0.00044 2.10825 A17 2.05363 -0.00001 0.00000 -0.00459 -0.00414 2.04948 A18 2.12086 -0.00002 0.00000 0.00368 0.00413 2.12499 A19 2.13127 -0.00005 0.00000 0.04341 0.04304 2.17431 A20 1.67107 0.00034 0.00000 -0.02425 -0.02459 1.64648 A21 2.16504 0.00001 0.00000 -0.02521 -0.02549 2.13956 A22 1.72790 -0.00015 0.00000 0.05476 0.05440 1.78229 A23 1.97819 0.00000 0.00000 -0.02511 -0.02573 1.95246 A24 1.43139 0.00001 0.00000 0.01422 0.01396 1.44535 A25 2.14595 0.00002 0.00000 0.00226 0.00201 2.14795 A26 2.12577 0.00003 0.00000 -0.00365 -0.00390 2.12186 A27 1.94809 -0.00004 0.00000 -0.01330 -0.01358 1.93451 A28 2.24586 0.00000 0.00000 -0.01878 -0.01878 2.22708 A29 2.12857 0.00025 0.00000 -0.05881 -0.05881 2.06976 D1 0.01850 0.00000 0.00000 -0.06089 -0.06080 -0.04229 D2 -3.13433 0.00000 0.00000 -0.04019 -0.04002 3.10883 D3 -3.12491 0.00000 0.00000 -0.06322 -0.06316 3.09512 D4 0.00544 0.00001 0.00000 -0.04251 -0.04238 -0.03694 D5 0.00635 -0.00002 0.00000 0.07355 0.07366 0.08001 D6 -3.13524 -0.00001 0.00000 0.10548 0.10553 -3.02971 D7 -3.13349 -0.00002 0.00000 0.07578 0.07591 -3.05758 D8 0.00811 -0.00002 0.00000 0.10771 0.10778 0.11589 D9 -0.02973 0.00003 0.00000 -0.03726 -0.03758 -0.06731 D10 -3.03763 -0.00003 0.00000 0.08152 0.08197 -2.95566 D11 3.12265 0.00003 0.00000 -0.05720 -0.05743 3.06522 D12 0.11475 -0.00004 0.00000 0.06157 0.06211 0.17686 D13 0.01672 -0.00004 0.00000 0.12007 0.11977 0.13649 D14 -2.99981 -0.00010 0.00000 0.12560 0.12530 -2.87451 D15 3.02406 0.00000 0.00000 0.00259 0.00305 3.02710 D16 0.00752 -0.00006 0.00000 0.00812 0.00858 0.01610 D17 0.10238 -0.00014 0.00000 -0.24704 -0.24701 -0.14463 D18 1.92462 -0.00011 0.00000 -0.18562 -0.18540 1.73922 D19 -2.88851 0.00013 0.00000 -0.18550 -0.18528 -3.07379 D20 -2.90180 -0.00018 0.00000 -0.12645 -0.12673 -3.02853 D21 -1.07956 -0.00015 0.00000 -0.06503 -0.06512 -1.14468 D22 0.39049 0.00009 0.00000 -0.06490 -0.06500 0.32549 D23 0.00690 0.00002 0.00000 -0.11150 -0.11139 -0.10449 D24 3.12870 0.00002 0.00000 -0.11122 -0.11113 3.01757 D25 3.02493 0.00008 0.00000 -0.11652 -0.11638 2.90855 D26 -0.13646 0.00007 0.00000 -0.11624 -0.11612 -0.25257 D27 -0.49982 0.00004 0.00000 -0.05276 -0.05279 -0.55261 D28 3.04836 0.00001 0.00000 -0.00465 -0.00478 3.04359 D29 2.77047 -0.00002 0.00000 -0.04640 -0.04627 2.72420 D30 0.03547 -0.00005 0.00000 0.00170 0.00174 0.03721 D31 -0.01902 0.00000 0.00000 0.01563 0.01578 -0.00324 D32 3.12256 0.00000 0.00000 -0.01754 -0.01749 3.10508 D33 -3.13996 0.00001 0.00000 0.01541 0.01557 -3.12440 D34 0.00162 0.00001 0.00000 -0.01776 -0.01770 -0.01608 D35 0.98981 0.00004 0.00000 0.22766 0.22765 1.21746 D36 -3.13197 0.00004 0.00000 0.27890 0.27857 -2.85340 D37 -1.16828 0.00006 0.00000 0.25027 0.25061 -0.91766 D38 1.81692 0.00013 0.00000 -0.22900 -0.22900 1.58792 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.486117 0.001800 NO RMS Displacement 0.110038 0.001200 NO Predicted change in Energy=-1.757917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638822 0.232322 -0.210290 2 6 0 -2.516245 1.117753 0.285778 3 6 0 -3.733622 0.690776 0.984915 4 6 0 -4.016414 -0.737483 1.056308 5 6 0 -2.969067 -1.648755 0.575279 6 6 0 -1.853052 -1.195292 -0.017012 7 1 0 -4.634888 2.674688 1.171087 8 1 0 -0.756308 0.541430 -0.766415 9 1 0 -2.365169 2.193432 0.182108 10 6 0 -4.726288 1.603716 1.293196 11 6 0 -5.248874 -1.216371 1.403883 12 1 0 -3.132800 -2.713706 0.739399 13 1 0 -1.061572 -1.870641 -0.343257 14 1 0 -5.912313 -0.701173 2.092701 15 16 0 -6.588608 -0.223996 -0.323574 16 8 0 -7.885005 -0.545996 0.185539 17 8 0 -5.935930 1.077523 -0.333048 18 1 0 -5.477069 -2.275644 1.368115 19 1 0 -5.611242 1.335557 1.863208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341619 0.000000 3 C 2.454970 1.467347 0.000000 4 C 2.863168 2.507214 1.457735 0.000000 5 C 2.434157 2.818231 2.495146 1.469266 0.000000 6 C 1.456480 2.425219 2.845637 2.457995 1.342358 7 H 4.104846 2.774250 2.186973 3.469668 4.671414 8 H 1.087959 2.129939 3.457436 3.947940 3.390185 9 H 2.127794 1.091172 2.185209 3.475787 3.909179 10 C 3.697788 2.476962 1.383432 2.457896 3.765874 11 C 4.211501 3.763716 2.471585 1.367151 2.463953 12 H 3.436998 3.907172 3.465799 2.187844 1.089892 13 H 2.184801 3.382641 3.932524 3.460335 2.128727 14 H 4.943471 4.255202 2.812722 2.160986 3.444297 15 S 4.972066 4.330791 3.271070 2.963769 3.992362 16 O 6.306921 5.621539 4.404837 3.970001 5.053160 17 O 4.381160 3.475459 2.595527 2.984811 4.130366 18 H 4.849061 4.631747 3.462094 2.143986 2.704007 19 H 4.614828 3.480622 2.170852 2.737162 4.188791 6 7 8 9 10 6 C 0.000000 7 H 4.911918 0.000000 8 H 2.186472 4.831986 0.000000 9 H 3.432982 2.522163 2.493440 0.000000 10 C 4.219784 1.081779 4.596868 2.675288 0.000000 11 C 3.681168 3.946076 5.289916 4.629821 2.870233 12 H 2.124969 5.610473 4.302453 4.997983 4.635303 13 H 1.090400 5.976775 2.467861 4.300240 5.308416 14 H 4.601374 3.725269 6.025197 4.960981 2.712633 15 S 4.843851 3.801763 5.898959 4.892557 3.069643 16 O 6.070179 4.680532 7.273723 6.162229 3.978148 17 O 4.683531 2.550700 5.225294 3.776371 2.093987 18 H 4.027311 5.025323 5.897263 5.573435 3.952052 19 H 4.905549 1.795988 5.578167 3.754868 1.086263 11 12 13 14 15 11 C 0.000000 12 H 2.676065 0.000000 13 H 4.584110 2.484529 0.000000 14 H 1.086301 3.688822 5.552588 0.000000 15 S 2.400792 4.389895 5.767145 2.554106 0.000000 16 O 2.980428 5.252540 6.970908 2.748247 1.429519 17 O 2.958196 4.835400 5.696591 3.008085 1.456032 18 H 1.084164 2.466330 4.752835 1.787014 2.882116 19 H 2.618134 4.878745 5.987294 2.071613 2.858227 16 17 18 19 16 O 0.000000 17 O 2.589139 0.000000 18 H 3.191915 3.787906 0.000000 19 H 3.394822 2.235071 3.647449 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 2.941254 0.402889 -0.639078 2 6 0 2.057651 1.248526 -0.087637 3 6 0 0.868938 0.767532 0.625604 4 6 0 0.620075 -0.668595 0.650024 5 6 0 1.674474 -1.536651 0.108300 6 6 0 2.764108 -1.035543 -0.494622 7 1 0 -0.071173 2.721588 0.909688 8 1 0 3.801701 0.752994 -1.205393 9 1 0 2.181897 2.330550 -0.154301 10 6 0 -0.135399 1.644969 0.993430 11 6 0 -0.591810 -1.188692 1.010489 12 1 0 1.538931 -2.610506 0.236080 13 1 0 3.561601 -1.679635 -0.866268 14 1 0 -1.248218 -0.715133 1.735002 15 16 0 -1.998379 -0.164072 -0.643453 16 8 0 -3.273412 -0.534945 -0.114047 17 8 0 -1.375391 1.151746 -0.620240 18 1 0 -0.797166 -2.250923 0.940445 19 1 0 -0.998831 1.335199 1.575231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0070109 0.6868474 0.5973580 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 337.2791215889 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 -0.029464 0.000459 -0.009751 Ang= -3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.375109984589E-03 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007866852 -0.011015386 -0.004266380 2 6 -0.011233339 0.008622118 0.010164538 3 6 -0.013324099 0.015254219 -0.005218355 4 6 0.003071032 -0.002305063 -0.003860059 5 6 -0.011984323 -0.003422218 0.005462019 6 6 0.010967739 0.006741597 -0.004012144 7 1 0.001691777 -0.001815322 -0.004880100 8 1 0.000692608 -0.000337647 0.000729170 9 1 -0.000451887 0.000111658 -0.000041527 10 6 0.013631037 -0.010405740 0.003169682 11 6 -0.000570623 -0.002598355 0.006394898 12 1 -0.000777119 0.000008149 -0.000207326 13 1 -0.000243360 0.000211457 -0.001318403 14 1 -0.000771812 0.000758268 -0.002693089 15 16 0.003150813 0.001525399 -0.000109228 16 8 0.001208733 -0.000007615 -0.000589482 17 8 -0.003845619 -0.003305224 0.001613190 18 1 -0.000482789 0.001074253 -0.001414658 19 1 0.001404379 0.000905453 0.001077255 ------------------------------------------------------------------- Cartesian Forces: Max 0.015254219 RMS 0.005593612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020955320 RMS 0.003442859 Search for a saddle point. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10571 0.00647 0.00991 0.01138 0.01238 Eigenvalues --- 0.01787 0.02134 0.02275 0.02571 0.02849 Eigenvalues --- 0.02960 0.03101 0.03884 0.04135 0.05328 Eigenvalues --- 0.06813 0.07729 0.08981 0.09859 0.10112 Eigenvalues --- 0.10823 0.10939 0.11187 0.11236 0.12040 Eigenvalues --- 0.14405 0.14584 0.15420 0.15755 0.17251 Eigenvalues --- 0.22505 0.24848 0.25639 0.26255 0.26414 Eigenvalues --- 0.26699 0.27195 0.27445 0.28144 0.28167 Eigenvalues --- 0.32332 0.42687 0.45622 0.48230 0.49928 Eigenvalues --- 0.51703 0.55373 0.57616 0.60434 0.69922 Eigenvalues --- 0.98091 Eigenvectors required to have negative eigenvalues: R14 D27 D29 A29 D22 1 -0.67214 -0.32754 -0.24644 -0.23127 0.21640 R19 D19 R9 D21 A28 1 0.20790 0.17340 0.16879 0.13289 -0.12922 RFO step: Lambda0=3.019611174D-06 Lambda=-5.05305452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06844567 RMS(Int)= 0.00263495 Iteration 2 RMS(Cart)= 0.00346175 RMS(Int)= 0.00024783 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00024765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53529 0.01312 0.00000 0.02687 0.02696 2.56225 R2 2.75235 -0.00265 0.00000 -0.01766 -0.01768 2.73467 R3 2.05595 0.00009 0.00000 -0.00066 -0.00066 2.05529 R4 2.77288 -0.00519 0.00000 -0.01681 -0.01670 2.75618 R5 2.06202 0.00005 0.00000 -0.00101 -0.00101 2.06101 R6 2.75472 0.00225 0.00000 0.00790 0.00791 2.76263 R7 2.61431 -0.02096 0.00000 -0.03086 -0.03086 2.58345 R8 2.77651 -0.00246 0.00000 -0.01743 -0.01752 2.75899 R9 2.58354 0.00250 0.00000 0.00985 0.00985 2.59339 R10 2.53669 0.01220 0.00000 0.02586 0.02575 2.56244 R11 2.05960 0.00008 0.00000 -0.00142 -0.00142 2.05818 R12 2.06056 0.00009 0.00000 -0.00059 -0.00059 2.05997 R13 2.04427 -0.00110 0.00000 0.00278 0.00278 2.04704 R14 3.95706 -0.00056 0.00000 -0.01798 -0.01798 3.93909 R15 2.05274 -0.00080 0.00000 -0.00435 -0.00435 2.04839 R16 2.05281 -0.00088 0.00000 -0.00220 -0.00220 2.05061 R17 2.04877 -0.00090 0.00000 -0.00281 -0.00281 2.04596 R18 2.70140 -0.00130 0.00000 -0.00200 -0.00200 2.69939 R19 2.75150 -0.00332 0.00000 -0.00359 -0.00359 2.74791 A1 2.09628 -0.00059 0.00000 0.00146 0.00123 2.09751 A2 2.13176 0.00072 0.00000 -0.00498 -0.00487 2.12688 A3 2.05514 -0.00014 0.00000 0.00353 0.00364 2.05878 A4 2.12553 -0.00090 0.00000 -0.00089 -0.00101 2.12453 A5 2.12342 0.00085 0.00000 -0.00651 -0.00648 2.11694 A6 2.03419 0.00006 0.00000 0.00750 0.00753 2.04172 A7 2.05939 0.00201 0.00000 0.00176 0.00065 2.06004 A8 2.10534 0.00086 0.00000 -0.00355 -0.00444 2.10090 A9 2.09031 -0.00268 0.00000 0.01926 0.01851 2.10881 A10 2.04133 0.00147 0.00000 0.01047 0.01010 2.05143 A11 2.13002 -0.00179 0.00000 -0.00905 -0.00888 2.12115 A12 2.10434 0.00028 0.00000 -0.00104 -0.00084 2.10350 A13 2.12655 -0.00109 0.00000 -0.00371 -0.00420 2.12235 A14 2.03716 -0.00006 0.00000 0.00441 0.00466 2.04182 A15 2.11931 0.00115 0.00000 -0.00078 -0.00054 2.11877 A16 2.10825 -0.00080 0.00000 0.00079 0.00030 2.10856 A17 2.04948 -0.00005 0.00000 0.00390 0.00406 2.05354 A18 2.12499 0.00086 0.00000 -0.00413 -0.00397 2.12102 A19 2.17431 -0.00081 0.00000 -0.03707 -0.03747 2.13684 A20 1.64648 -0.00656 0.00000 0.00505 0.00469 1.65118 A21 2.13956 -0.00023 0.00000 0.01852 0.01834 2.15790 A22 1.78229 0.00313 0.00000 -0.03503 -0.03560 1.74669 A23 1.95246 0.00153 0.00000 0.02615 0.02593 1.97839 A24 1.44535 0.00182 0.00000 -0.00222 -0.00226 1.44309 A25 2.14795 0.00067 0.00000 -0.00018 -0.00040 2.14755 A26 2.12186 0.00054 0.00000 0.00279 0.00256 2.12443 A27 1.93451 0.00014 0.00000 0.01247 0.01223 1.94674 A28 2.22708 0.00088 0.00000 0.01717 0.01717 2.24426 A29 2.06976 -0.00236 0.00000 0.03999 0.03999 2.10975 D1 -0.04229 0.00051 0.00000 0.03256 0.03261 -0.00968 D2 3.10883 0.00029 0.00000 0.02024 0.02034 3.12917 D3 3.09512 0.00038 0.00000 0.03298 0.03300 3.12812 D4 -0.03694 0.00015 0.00000 0.02065 0.02073 -0.01621 D5 0.08001 -0.00048 0.00000 -0.04248 -0.04242 0.03759 D6 -3.02971 -0.00099 0.00000 -0.06206 -0.06204 -3.09175 D7 -3.05758 -0.00035 0.00000 -0.04285 -0.04278 -3.10036 D8 0.11589 -0.00086 0.00000 -0.06244 -0.06240 0.05348 D9 -0.06731 0.00000 0.00000 0.02571 0.02548 -0.04183 D10 -2.95566 -0.00045 0.00000 -0.05424 -0.05390 -3.00956 D11 3.06522 0.00022 0.00000 0.03737 0.03718 3.10239 D12 0.17686 -0.00023 0.00000 -0.04258 -0.04220 0.13466 D13 0.13649 -0.00047 0.00000 -0.07129 -0.07144 0.06506 D14 -2.87451 -0.00018 0.00000 -0.07456 -0.07472 -2.94923 D15 3.02710 0.00049 0.00000 0.00455 0.00486 3.03196 D16 0.01610 0.00079 0.00000 0.00128 0.00158 0.01767 D17 -0.14463 0.00471 0.00000 0.16694 0.16681 0.02218 D18 1.73922 0.00347 0.00000 0.11564 0.11593 1.85515 D19 -3.07379 0.00147 0.00000 0.11642 0.11651 -2.95728 D20 -3.02853 0.00357 0.00000 0.08818 0.08788 -2.94065 D21 -1.14468 0.00233 0.00000 0.03688 0.03700 -1.10768 D22 0.32549 0.00032 0.00000 0.03766 0.03758 0.36308 D23 -0.10449 0.00082 0.00000 0.06443 0.06448 -0.04001 D24 3.01757 0.00074 0.00000 0.06013 0.06016 3.07774 D25 2.90855 0.00036 0.00000 0.06700 0.06708 2.97563 D26 -0.25257 0.00029 0.00000 0.06269 0.06276 -0.18981 D27 -0.55261 0.00223 0.00000 0.03946 0.03948 -0.51313 D28 3.04359 -0.00148 0.00000 -0.00486 -0.00492 3.03867 D29 2.72420 0.00246 0.00000 0.03526 0.03532 2.75952 D30 0.03721 -0.00125 0.00000 -0.00906 -0.00908 0.02813 D31 -0.00324 -0.00032 0.00000 -0.00826 -0.00819 -0.01143 D32 3.10508 0.00018 0.00000 0.01233 0.01235 3.11743 D33 -3.12440 -0.00023 0.00000 -0.00381 -0.00373 -3.12813 D34 -0.01608 0.00028 0.00000 0.01678 0.01681 0.00074 D35 1.21746 -0.00191 0.00000 -0.12350 -0.12360 1.09386 D36 -2.85340 -0.00410 0.00000 -0.16987 -0.16980 -3.02320 D37 -0.91766 -0.00237 0.00000 -0.14164 -0.14160 -1.05926 D38 1.58792 0.00009 0.00000 0.11536 0.11536 1.70328 Item Value Threshold Converged? Maximum Force 0.020955 0.000450 NO RMS Force 0.003443 0.000300 NO Maximum Displacement 0.307853 0.001800 NO RMS Displacement 0.067318 0.001200 NO Predicted change in Energy=-3.041865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613169 0.229373 -0.170935 2 6 0 -2.511974 1.127038 0.303162 3 6 0 -3.748836 0.705073 0.950745 4 6 0 -4.027701 -0.727708 1.031913 5 6 0 -3.006576 -1.643525 0.531747 6 6 0 -1.859838 -1.189790 -0.032003 7 1 0 -4.596854 2.679844 1.060082 8 1 0 -0.696018 0.541547 -0.665178 9 1 0 -2.339045 2.200544 0.218467 10 6 0 -4.705376 1.624688 1.279847 11 6 0 -5.257249 -1.198807 1.418776 12 1 0 -3.196589 -2.709164 0.652320 13 1 0 -1.088427 -1.874419 -0.384854 14 1 0 -5.910938 -0.659757 2.096740 15 16 0 -6.577657 -0.271311 -0.291973 16 8 0 -7.858876 -0.708905 0.163526 17 8 0 -6.007789 1.065805 -0.248682 18 1 0 -5.497233 -2.254165 1.390256 19 1 0 -5.563142 1.401778 1.903962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355884 0.000000 3 C 2.458766 1.458508 0.000000 4 C 2.862308 2.503715 1.461922 0.000000 5 C 2.437845 2.823633 2.498484 1.459994 0.000000 6 C 1.447125 2.430084 2.850370 2.458671 1.355986 7 H 4.052479 2.707556 2.151931 3.454872 4.636770 8 H 1.087610 2.139668 3.457983 3.948574 3.397918 9 H 2.136363 1.090639 2.181782 3.476768 3.914155 10 C 3.689636 2.452057 1.367102 2.460586 3.758562 11 C 4.224476 3.767053 2.473686 1.372365 2.459700 12 H 3.438017 3.912423 3.471462 2.181972 1.089141 13 H 2.178774 3.392432 3.938957 3.458541 2.138403 14 H 4.940012 4.238221 2.801919 2.164500 3.442720 15 S 4.991139 4.340431 3.240355 2.909166 3.913324 16 O 6.324641 5.655047 4.417180 3.928403 4.955191 17 O 4.474187 3.539634 2.582949 2.962661 4.117866 18 H 4.867363 4.639621 3.465134 2.148954 2.704309 19 H 4.613243 3.456540 2.164654 2.766363 4.206290 6 7 8 9 10 6 C 0.000000 7 H 4.863946 0.000000 8 H 2.180119 4.771306 0.000000 9 H 3.433182 2.456775 2.496526 0.000000 10 C 4.211807 1.083248 4.585986 2.656625 0.000000 11 C 3.694217 3.950786 5.308157 4.638129 2.880276 12 H 2.136281 5.582868 4.307642 5.002883 4.631684 13 H 1.090090 5.927749 2.463627 4.305040 5.300689 14 H 4.606940 3.735560 6.022186 4.946479 2.709130 15 S 4.813418 3.802755 5.949260 4.933198 3.093682 16 O 6.021456 4.788342 7.318259 6.239907 4.078774 17 O 4.726537 2.511717 5.353805 3.868532 2.084474 18 H 4.048006 5.026345 5.923891 5.584950 3.960395 19 H 4.917178 1.810883 5.570402 3.724744 1.083961 11 12 13 14 15 11 C 0.000000 12 H 2.667387 0.000000 13 H 4.592234 2.493367 0.000000 14 H 1.085136 3.695147 5.557907 0.000000 15 S 2.351678 4.273925 5.719286 2.510250 0.000000 16 O 2.929867 5.096751 6.891889 2.744848 1.428458 17 O 2.910703 4.792185 5.732677 2.913408 1.454132 18 H 1.082676 2.458563 4.767892 1.792320 2.815834 19 H 2.663084 4.905815 5.999602 2.099537 2.941191 16 17 18 19 16 O 0.000000 17 O 2.597313 0.000000 18 H 3.077345 3.737511 0.000000 19 H 3.571344 2.223616 3.692447 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 2.982722 0.314218 -0.610258 2 6 0 2.098405 1.215976 -0.117068 3 6 0 0.874485 0.799654 0.558166 4 6 0 0.591539 -0.631891 0.646693 5 6 0 1.597491 -1.552330 0.124740 6 6 0 2.733304 -1.103800 -0.464707 7 1 0 0.037317 2.778026 0.684664 8 1 0 3.889962 0.622198 -1.125001 9 1 0 2.273870 2.288689 -0.206472 10 6 0 -0.070682 1.723495 0.907660 11 6 0 -0.631063 -1.097569 1.061150 12 1 0 1.405776 -2.617077 0.250386 13 1 0 3.493839 -1.791902 -0.834030 14 1 0 -1.267291 -0.555296 1.753012 15 16 0 -1.985266 -0.165833 -0.620632 16 8 0 -3.257863 -0.597741 -0.136436 17 8 0 -1.409027 1.168925 -0.591112 18 1 0 -0.876004 -2.151938 1.038840 19 1 0 -0.915297 1.504627 1.550850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0136792 0.6921897 0.5961069 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 337.5931833395 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.018887 0.000220 0.007188 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331730916093E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376653 0.001756334 0.000606236 2 6 0.002463789 -0.001259034 -0.000042114 3 6 0.000752866 -0.002951586 -0.002647120 4 6 -0.001201792 0.000901534 -0.000213445 5 6 0.002064106 0.000413928 -0.000852342 6 6 -0.001479898 -0.001058384 0.001406292 7 1 -0.000394672 -0.000053913 -0.000948129 8 1 0.000212730 0.000074156 0.000501026 9 1 0.000007853 -0.000036591 -0.000155929 10 6 -0.001116510 0.001432702 0.001795402 11 6 0.000964259 0.000143842 0.000920329 12 1 -0.000099695 -0.000008688 -0.000445466 13 1 -0.000270767 -0.000063377 -0.000406584 14 1 0.000048237 0.000042486 0.000075138 15 16 0.001408168 -0.000185895 -0.000751459 16 8 -0.000236448 0.000283800 -0.000304133 17 8 -0.001782836 -0.000299785 0.000827106 18 1 -0.000016838 0.000085004 -0.000025258 19 1 0.000054101 0.000783468 0.000660450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951586 RMS 0.001026237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003073732 RMS 0.000634157 Search for a saddle point. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04601 0.00354 0.00710 0.01040 0.01224 Eigenvalues --- 0.01806 0.01971 0.02153 0.02507 0.02846 Eigenvalues --- 0.02952 0.03112 0.03786 0.04005 0.05280 Eigenvalues --- 0.06745 0.07753 0.08867 0.09871 0.10107 Eigenvalues --- 0.10291 0.10942 0.11187 0.11235 0.12037 Eigenvalues --- 0.14443 0.14627 0.15457 0.15786 0.17327 Eigenvalues --- 0.22638 0.24517 0.25633 0.26262 0.26413 Eigenvalues --- 0.26696 0.27191 0.27454 0.28109 0.28165 Eigenvalues --- 0.32311 0.42846 0.45994 0.48229 0.50196 Eigenvalues --- 0.51889 0.55407 0.57703 0.60446 0.70039 Eigenvalues --- 0.98344 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 A29 1 -0.65887 -0.34573 -0.25019 0.21614 -0.20395 R19 D19 A28 R9 D30 1 0.19796 0.17206 -0.17067 0.14379 0.12595 RFO step: Lambda0=9.476332490D-06 Lambda=-1.52443450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08380007 RMS(Int)= 0.00312492 Iteration 2 RMS(Cart)= 0.00594945 RMS(Int)= 0.00030081 Iteration 3 RMS(Cart)= 0.00002779 RMS(Int)= 0.00030039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56225 -0.00212 0.00000 -0.01967 -0.01945 2.54279 R2 2.73467 0.00053 0.00000 0.01165 0.01181 2.74648 R3 2.05529 -0.00003 0.00000 0.00038 0.00038 2.05567 R4 2.75618 0.00060 0.00000 0.00860 0.00866 2.76484 R5 2.06101 -0.00002 0.00000 0.00053 0.00053 2.06154 R6 2.76263 -0.00096 0.00000 -0.01439 -0.01455 2.74808 R7 2.58345 0.00307 0.00000 0.02297 0.02297 2.60642 R8 2.75899 0.00047 0.00000 0.01547 0.01526 2.77425 R9 2.59339 -0.00071 0.00000 -0.00992 -0.00992 2.58348 R10 2.56244 -0.00198 0.00000 -0.01899 -0.01904 2.54341 R11 2.05818 -0.00002 0.00000 0.00127 0.00127 2.05945 R12 2.05997 -0.00002 0.00000 0.00045 0.00045 2.06042 R13 2.04704 0.00010 0.00000 -0.00189 -0.00189 2.04515 R14 3.93909 0.00060 0.00000 -0.01823 -0.01823 3.92085 R15 2.04839 0.00018 0.00000 -0.00107 -0.00107 2.04732 R16 2.05061 0.00004 0.00000 -0.00021 -0.00021 2.05039 R17 2.04596 -0.00008 0.00000 -0.00088 -0.00088 2.04508 R18 2.69939 0.00003 0.00000 -0.00161 -0.00161 2.69778 R19 2.74791 -0.00052 0.00000 -0.01287 -0.01287 2.73504 A1 2.09751 0.00012 0.00000 -0.00081 -0.00119 2.09633 A2 2.12688 -0.00015 0.00000 0.00437 0.00456 2.13144 A3 2.05878 0.00002 0.00000 -0.00356 -0.00337 2.05541 A4 2.12453 -0.00008 0.00000 0.00144 0.00088 2.12541 A5 2.11694 -0.00005 0.00000 0.00358 0.00375 2.12069 A6 2.04172 0.00013 0.00000 -0.00507 -0.00490 2.03682 A7 2.06004 0.00003 0.00000 0.00655 0.00511 2.06516 A8 2.10090 0.00083 0.00000 0.00457 0.00444 2.10534 A9 2.10881 -0.00078 0.00000 -0.00158 -0.00171 2.10710 A10 2.05143 -0.00021 0.00000 -0.00694 -0.00817 2.04325 A11 2.12115 -0.00011 0.00000 0.01787 0.01837 2.13952 A12 2.10350 0.00036 0.00000 -0.00817 -0.00770 2.09580 A13 2.12235 0.00003 0.00000 0.00582 0.00479 2.12714 A14 2.04182 0.00010 0.00000 -0.00417 -0.00368 2.03813 A15 2.11877 -0.00013 0.00000 -0.00144 -0.00095 2.11782 A16 2.10856 0.00015 0.00000 -0.00007 -0.00076 2.10780 A17 2.05354 0.00001 0.00000 -0.00302 -0.00274 2.05081 A18 2.12102 -0.00017 0.00000 0.00327 0.00355 2.12457 A19 2.13684 0.00025 0.00000 0.00022 0.00026 2.13710 A20 1.65118 -0.00043 0.00000 0.02651 0.02650 1.67767 A21 2.15790 0.00010 0.00000 0.00537 0.00534 2.16324 A22 1.74669 -0.00056 0.00000 -0.03654 -0.03652 1.71018 A23 1.97839 -0.00031 0.00000 -0.00206 -0.00238 1.97600 A24 1.44309 0.00075 0.00000 -0.01617 -0.01623 1.42686 A25 2.14755 -0.00011 0.00000 -0.00412 -0.00412 2.14343 A26 2.12443 0.00008 0.00000 0.00252 0.00252 2.12694 A27 1.94674 0.00003 0.00000 0.00171 0.00171 1.94846 A28 2.24426 -0.00061 0.00000 -0.00752 -0.00752 2.23674 A29 2.10975 0.00168 0.00000 0.06325 0.06325 2.17300 D1 -0.00968 0.00017 0.00000 0.03739 0.03757 0.02789 D2 3.12917 0.00018 0.00000 0.01456 0.01471 -3.13931 D3 3.12812 0.00016 0.00000 0.03724 0.03731 -3.11775 D4 -0.01621 0.00017 0.00000 0.01441 0.01444 -0.00177 D5 0.03759 -0.00031 0.00000 -0.05009 -0.05012 -0.01253 D6 -3.09175 -0.00036 0.00000 -0.06545 -0.06555 3.12588 D7 -3.10036 -0.00030 0.00000 -0.04997 -0.04988 3.13294 D8 0.05348 -0.00035 0.00000 -0.06533 -0.06531 -0.01183 D9 -0.04183 0.00027 0.00000 0.04005 0.04037 -0.00146 D10 -3.00956 -0.00014 0.00000 -0.02098 -0.02096 -3.03051 D11 3.10239 0.00026 0.00000 0.06193 0.06217 -3.11862 D12 0.13466 -0.00014 0.00000 0.00090 0.00085 0.13552 D13 0.06506 -0.00057 0.00000 -0.10324 -0.10311 -0.03805 D14 -2.94923 -0.00087 0.00000 -0.12716 -0.12727 -3.07650 D15 3.03196 0.00000 0.00000 -0.04126 -0.04108 2.99088 D16 0.01767 -0.00029 0.00000 -0.06519 -0.06525 -0.04757 D17 0.02218 0.00085 0.00000 0.16170 0.16165 0.18383 D18 1.85515 -0.00006 0.00000 0.13549 0.13544 1.99059 D19 -2.95728 0.00057 0.00000 0.13366 0.13363 -2.82366 D20 -2.94065 0.00035 0.00000 0.09811 0.09815 -2.84250 D21 -1.10768 -0.00056 0.00000 0.07190 0.07194 -1.03574 D22 0.36308 0.00006 0.00000 0.07006 0.07012 0.43320 D23 -0.04001 0.00045 0.00000 0.09439 0.09436 0.05435 D24 3.07774 0.00037 0.00000 0.10396 0.10391 -3.10154 D25 2.97563 0.00071 0.00000 0.12006 0.11990 3.09553 D26 -0.18981 0.00063 0.00000 0.12963 0.12945 -0.06036 D27 -0.51313 0.00008 0.00000 0.04130 0.04136 -0.47178 D28 3.03867 0.00010 0.00000 0.04058 0.04064 3.07930 D29 2.75952 -0.00019 0.00000 0.01650 0.01644 2.77596 D30 0.02813 -0.00016 0.00000 0.01578 0.01572 0.04385 D31 -0.01143 -0.00001 0.00000 -0.01820 -0.01838 -0.02981 D32 3.11743 0.00005 0.00000 -0.00228 -0.00233 3.11510 D33 -3.12813 0.00007 0.00000 -0.02816 -0.02833 3.12673 D34 0.00074 0.00012 0.00000 -0.01224 -0.01228 -0.01155 D35 1.09386 -0.00080 0.00000 -0.13069 -0.13062 0.96324 D36 -3.02320 -0.00078 0.00000 -0.13128 -0.13165 3.12833 D37 -1.05926 -0.00095 0.00000 -0.13324 -0.13295 -1.19221 D38 1.70328 0.00089 0.00000 0.13874 0.13874 1.84201 Item Value Threshold Converged? Maximum Force 0.003074 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.291006 0.001800 NO RMS Displacement 0.083417 0.001200 NO Predicted change in Energy=-9.661567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572558 0.227992 -0.113814 2 6 0 -2.471900 1.126428 0.327327 3 6 0 -3.749416 0.715417 0.910125 4 6 0 -4.038643 -0.706558 1.005467 5 6 0 -3.036765 -1.630195 0.459239 6 6 0 -1.870526 -1.193123 -0.050994 7 1 0 -4.634735 2.688039 0.927546 8 1 0 -0.612039 0.526567 -0.528049 9 1 0 -2.272860 2.198350 0.288983 10 6 0 -4.707730 1.652824 1.234568 11 6 0 -5.233633 -1.185631 1.465356 12 1 0 -3.275635 -2.692789 0.498326 13 1 0 -1.117799 -1.882801 -0.433825 14 1 0 -5.859130 -0.635619 2.160707 15 16 0 -6.615555 -0.316124 -0.277111 16 8 0 -7.897170 -0.809588 0.112778 17 8 0 -6.106187 1.034181 -0.167752 18 1 0 -5.457815 -2.244286 1.478378 19 1 0 -5.533190 1.465055 1.910665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345589 0.000000 3 C 2.454536 1.463089 0.000000 4 C 2.864918 2.504875 1.454221 0.000000 5 C 2.434163 2.816992 2.492603 1.468071 0.000000 6 C 1.453375 2.425921 2.845436 2.460404 1.345913 7 H 4.063643 2.734364 2.162251 3.447418 4.628171 8 H 1.087812 2.133210 3.456464 3.951441 3.391999 9 H 2.129549 1.090919 2.182917 3.474167 3.907723 10 C 3.698322 2.469638 1.379260 2.463097 3.764502 11 C 4.230317 3.777287 2.474907 1.367117 2.456856 12 H 3.436007 3.906615 3.465533 2.187346 1.089812 13 H 2.182810 3.386502 3.934761 3.462144 2.131619 14 H 4.928892 4.235495 2.800027 2.157263 3.442372 15 S 5.074894 4.429016 3.269305 2.904810 3.882877 16 O 6.413161 5.764351 4.490575 3.961784 4.941353 17 O 4.605067 3.669013 2.611091 2.946414 4.112587 18 H 4.872624 4.647830 3.464301 2.145297 2.697636 19 H 4.616866 3.463109 2.178276 2.787285 4.233126 6 7 8 9 10 6 C 0.000000 7 H 4.864341 0.000000 8 H 2.183737 4.792995 0.000000 9 H 3.432135 2.495198 2.494138 0.000000 10 C 4.219219 1.082248 4.598908 2.668393 0.000000 11 C 3.689154 3.956417 5.316429 4.647726 2.895974 12 H 2.127223 5.566389 4.302609 4.997261 4.634360 13 H 1.090327 5.925769 2.463681 4.302605 5.307709 14 H 4.594714 3.750537 6.009330 4.939238 2.724046 15 S 4.830689 3.794712 6.067561 5.049955 3.130771 16 O 6.041056 4.851878 7.434319 6.380564 4.182632 17 O 4.786997 2.469836 5.529299 4.032157 2.074826 18 H 4.038882 5.030776 5.931688 5.594249 3.976121 19 H 4.932456 1.808157 5.571877 3.714475 1.083397 11 12 13 14 15 11 C 0.000000 12 H 2.653380 0.000000 13 H 4.586177 2.486210 0.000000 14 H 1.085022 3.697283 5.546826 0.000000 15 S 2.387874 4.171919 5.718772 2.572394 0.000000 16 O 3.010865 5.005365 6.885523 2.894457 1.427605 17 O 2.890668 4.727155 5.784772 2.875933 1.447322 18 H 1.082209 2.433838 4.756357 1.792884 2.853053 19 H 2.704473 4.937502 6.016681 2.140465 3.021668 16 17 18 19 16 O 0.000000 17 O 2.585692 0.000000 18 H 3.142240 3.725383 0.000000 19 H 3.740963 2.198590 3.735206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.043375 0.249478 -0.571376 2 6 0 2.175802 1.184170 -0.142100 3 6 0 0.903965 0.824646 0.485437 4 6 0 0.584901 -0.585759 0.639425 5 6 0 1.551799 -1.551826 0.103649 6 6 0 2.714795 -1.161030 -0.449703 7 1 0 0.064433 2.816979 0.451873 8 1 0 3.999974 0.510212 -1.018891 9 1 0 2.398168 2.249023 -0.224234 10 6 0 -0.024526 1.795474 0.798102 11 6 0 -0.609022 -1.019646 1.144695 12 1 0 1.289856 -2.606391 0.187131 13 1 0 3.442014 -1.881599 -0.824863 14 1 0 -1.204586 -0.430392 1.834156 15 16 0 -2.013182 -0.180899 -0.595069 16 8 0 -3.295728 -0.629632 -0.157153 17 8 0 -1.470704 1.160057 -0.547156 18 1 0 -0.856836 -2.071560 1.201644 19 1 0 -0.837192 1.651661 1.499985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0278349 0.6801571 0.5836645 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 336.7546702257 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.017561 -0.002377 0.004941 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.293405841836E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005522920 -0.007575600 -0.002876979 2 6 -0.008658943 0.006037826 0.003446212 3 6 -0.005100584 0.010855878 0.002320381 4 6 0.004739713 -0.004295701 -0.000520755 5 6 -0.008646715 -0.002202701 0.003073752 6 6 0.007227741 0.004440891 -0.003434803 7 1 0.001693923 0.000370464 0.000889941 8 1 0.000159799 -0.000148390 0.000018103 9 1 -0.000357747 0.000116458 -0.000422203 10 6 0.006645824 -0.007256033 -0.002425091 11 6 -0.002007601 -0.000688601 0.001959235 12 1 -0.000067422 -0.000021471 0.000666596 13 1 0.000148037 0.000168155 -0.000070940 14 1 -0.000879635 0.000167070 -0.001581004 15 16 -0.001438436 -0.002779355 0.002588650 16 8 0.001136758 -0.000900790 -0.000032531 17 8 0.000804145 0.004290419 -0.002232352 18 1 -0.000711448 0.000218014 -0.000795759 19 1 -0.000210330 -0.000796532 -0.000570453 ------------------------------------------------------------------- Cartesian Forces: Max 0.010855878 RMS 0.003619113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011222923 RMS 0.002357044 Search for a saddle point. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07023 -0.00153 0.00826 0.01147 0.01239 Eigenvalues --- 0.01845 0.02086 0.02167 0.02529 0.02847 Eigenvalues --- 0.02957 0.03124 0.03920 0.04020 0.05299 Eigenvalues --- 0.06777 0.07784 0.08929 0.10016 0.10118 Eigenvalues --- 0.10305 0.10943 0.11189 0.11241 0.12045 Eigenvalues --- 0.14526 0.14765 0.15476 0.15832 0.17374 Eigenvalues --- 0.23380 0.24813 0.25650 0.26267 0.26418 Eigenvalues --- 0.26735 0.27272 0.27506 0.28155 0.28207 Eigenvalues --- 0.32321 0.43047 0.46238 0.48257 0.50407 Eigenvalues --- 0.52088 0.55438 0.57968 0.60490 0.70349 Eigenvalues --- 0.98580 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 -0.68594 -0.31890 0.24520 -0.24061 0.19195 R19 A29 A28 R9 D21 1 0.18865 -0.17175 -0.15686 0.14747 0.12748 RFO step: Lambda0=4.443341499D-05 Lambda=-2.36095602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16874365 RMS(Int)= 0.01290948 Iteration 2 RMS(Cart)= 0.02451176 RMS(Int)= 0.00153480 Iteration 3 RMS(Cart)= 0.00055013 RMS(Int)= 0.00150471 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00150471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54279 0.00912 0.00000 0.04944 0.05022 2.59302 R2 2.74648 -0.00154 0.00000 -0.02946 -0.02853 2.71795 R3 2.05567 0.00009 0.00000 -0.00017 -0.00017 2.05550 R4 2.76484 -0.00270 0.00000 -0.02521 -0.02537 2.73947 R5 2.06154 0.00006 0.00000 -0.00241 -0.00241 2.05913 R6 2.74808 0.00370 0.00000 0.03092 0.02985 2.77793 R7 2.60642 -0.01122 0.00000 -0.04345 -0.04345 2.56298 R8 2.77425 -0.00178 0.00000 -0.03598 -0.03663 2.73762 R9 2.58348 0.00311 0.00000 0.02771 0.02771 2.61119 R10 2.54341 0.00843 0.00000 0.04782 0.04806 2.59147 R11 2.05945 0.00006 0.00000 -0.00225 -0.00225 2.05719 R12 2.06042 0.00002 0.00000 -0.00124 -0.00124 2.05917 R13 2.04515 0.00022 0.00000 0.00028 0.00028 2.04543 R14 3.92085 -0.00074 0.00000 0.13456 0.13456 4.05542 R15 2.04732 -0.00006 0.00000 0.00405 0.00405 2.05137 R16 2.05039 -0.00042 0.00000 0.00304 0.00304 2.05343 R17 2.04508 -0.00008 0.00000 0.00278 0.00278 2.04786 R18 2.69778 -0.00072 0.00000 0.00827 0.00827 2.70605 R19 2.73504 0.00335 0.00000 0.03803 0.03803 2.77308 A1 2.09633 -0.00025 0.00000 0.00319 0.00163 2.09796 A2 2.13144 0.00031 0.00000 -0.01319 -0.01241 2.11903 A3 2.05541 -0.00006 0.00000 0.01001 0.01078 2.06619 A4 2.12541 -0.00057 0.00000 -0.00838 -0.01112 2.11428 A5 2.12069 0.00045 0.00000 -0.00659 -0.00526 2.11543 A6 2.03682 0.00012 0.00000 0.01480 0.01619 2.05301 A7 2.06516 0.00079 0.00000 -0.00254 -0.00961 2.05555 A8 2.10534 -0.00034 0.00000 0.00377 0.00377 2.10911 A9 2.10710 -0.00049 0.00000 0.01132 0.01134 2.11845 A10 2.04325 0.00109 0.00000 0.00984 0.00427 2.04752 A11 2.13952 -0.00184 0.00000 -0.01796 -0.01529 2.12423 A12 2.09580 0.00066 0.00000 0.00523 0.00766 2.10346 A13 2.12714 -0.00078 0.00000 -0.01134 -0.01517 2.11197 A14 2.03813 0.00003 0.00000 0.01572 0.01757 2.05570 A15 2.11782 0.00075 0.00000 -0.00417 -0.00231 2.11551 A16 2.10780 -0.00028 0.00000 0.00119 -0.00108 2.10673 A17 2.05081 -0.00010 0.00000 0.00954 0.01061 2.06142 A18 2.12457 0.00038 0.00000 -0.01078 -0.00970 2.11487 A19 2.13710 -0.00025 0.00000 0.02351 0.02114 2.15824 A20 1.67767 -0.00225 0.00000 -0.03257 -0.03187 1.64580 A21 2.16324 -0.00049 0.00000 0.00492 0.00038 2.16361 A22 1.71018 0.00308 0.00000 0.00799 0.00839 1.71857 A23 1.97600 0.00074 0.00000 -0.01223 -0.01487 1.96113 A24 1.42686 -0.00063 0.00000 -0.10721 -0.10712 1.31974 A25 2.14343 0.00069 0.00000 -0.00208 -0.00268 2.14075 A26 2.12694 0.00046 0.00000 -0.00407 -0.00467 2.12227 A27 1.94846 -0.00032 0.00000 -0.01632 -0.01698 1.93148 A28 2.23674 0.00304 0.00000 -0.00632 -0.00632 2.23042 A29 2.17300 -0.00943 0.00000 -0.13657 -0.13657 2.03643 D1 0.02789 0.00014 0.00000 0.02330 0.02261 0.05050 D2 -3.13931 0.00011 0.00000 0.01568 0.01463 -3.12468 D3 -3.11775 0.00018 0.00000 0.02724 0.02711 -3.09065 D4 -0.00177 0.00015 0.00000 0.01962 0.01912 0.01735 D5 -0.01253 0.00025 0.00000 -0.09662 -0.09631 -0.10884 D6 3.12588 0.00003 0.00000 -0.11292 -0.11271 3.01317 D7 3.13294 0.00020 0.00000 -0.10034 -0.10061 3.03233 D8 -0.01183 -0.00002 0.00000 -0.11664 -0.11702 -0.12885 D9 -0.00146 -0.00061 0.00000 0.14418 0.14255 0.14109 D10 -3.03051 -0.00016 0.00000 0.01746 0.01663 -3.01388 D11 -3.11862 -0.00058 0.00000 0.15173 0.15054 -2.96808 D12 0.13552 -0.00013 0.00000 0.02501 0.02463 0.16014 D13 -0.03805 0.00062 0.00000 -0.23315 -0.23366 -0.27171 D14 -3.07650 0.00162 0.00000 -0.20142 -0.20204 3.00464 D15 2.99088 0.00017 0.00000 -0.10681 -0.10755 2.88333 D16 -0.04757 0.00118 0.00000 -0.07508 -0.07593 -0.12350 D17 0.18383 -0.00043 0.00000 0.15068 0.15093 0.33476 D18 1.99059 0.00171 0.00000 0.14443 0.14439 2.13498 D19 -2.82366 -0.00057 0.00000 -0.00635 -0.00618 -2.82984 D20 -2.84250 -0.00005 0.00000 0.02181 0.02181 -2.82069 D21 -1.03574 0.00209 0.00000 0.01557 0.01527 -1.02047 D22 0.43320 -0.00019 0.00000 -0.13522 -0.13530 0.29790 D23 0.05435 -0.00029 0.00000 0.16935 0.16867 0.22302 D24 -3.10154 -0.00014 0.00000 0.18585 0.18575 -2.91578 D25 3.09553 -0.00143 0.00000 0.13699 0.13602 -3.05164 D26 -0.06036 -0.00128 0.00000 0.15349 0.15310 0.09274 D27 -0.47178 0.00101 0.00000 -0.00004 -0.00013 -0.47190 D28 3.07930 -0.00144 0.00000 0.07206 0.07173 -3.13215 D29 2.77596 0.00202 0.00000 0.03242 0.03275 2.80871 D30 0.04385 -0.00043 0.00000 0.10451 0.10460 0.14846 D31 -0.02981 -0.00014 0.00000 -0.00439 -0.00416 -0.03397 D32 3.11510 0.00009 0.00000 0.01257 0.01271 3.12781 D33 3.12673 -0.00029 0.00000 -0.02179 -0.02198 3.10474 D34 -0.01155 -0.00006 0.00000 -0.00483 -0.00511 -0.01666 D35 0.96324 -0.00026 0.00000 0.18081 0.18285 1.14609 D36 3.12833 -0.00037 0.00000 0.19904 0.19884 -2.95601 D37 -1.19221 0.00002 0.00000 0.17600 0.17416 -1.01805 D38 1.84201 -0.00120 0.00000 -0.19138 -0.19138 1.65063 Item Value Threshold Converged? Maximum Force 0.011223 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.749683 0.001800 NO RMS Displacement 0.168400 0.001200 NO Predicted change in Energy=-1.866524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512090 0.218362 0.009001 2 6 0 -2.434827 1.141609 0.432098 3 6 0 -3.767900 0.738858 0.834882 4 6 0 -4.043277 -0.700573 0.949610 5 6 0 -3.099212 -1.609312 0.331847 6 6 0 -1.874879 -1.169018 -0.101445 7 1 0 -4.671829 2.692795 0.777077 8 1 0 -0.496420 0.509408 -0.249551 9 1 0 -2.182196 2.198928 0.506785 10 6 0 -4.720303 1.664235 1.110690 11 6 0 -5.229315 -1.173272 1.477999 12 1 0 -3.395582 -2.650958 0.221253 13 1 0 -1.157722 -1.852710 -0.554908 14 1 0 -5.815302 -0.610431 2.199519 15 16 0 -6.640478 -0.423752 -0.130287 16 8 0 -7.872276 -0.775786 0.509493 17 8 0 -6.097283 0.920364 -0.357658 18 1 0 -5.426876 -2.234842 1.569682 19 1 0 -5.625518 1.454233 1.671831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372166 0.000000 3 C 2.457982 1.449664 0.000000 4 C 2.852385 2.499713 1.470019 0.000000 5 C 2.442044 2.831788 2.492807 1.448688 0.000000 6 C 1.438276 2.436639 2.846090 2.454813 1.371347 7 H 4.086161 2.743969 2.153672 3.455401 4.602117 8 H 1.087723 2.149825 3.454160 3.934747 3.406101 9 H 2.149296 1.089644 2.180347 3.473734 3.920996 10 C 3.687398 2.440702 1.356269 2.465082 3.735056 11 C 4.232300 3.776472 2.491098 1.381782 2.457871 12 H 3.438836 3.918044 3.464969 2.180370 1.088620 13 H 2.175525 3.401636 3.932018 3.452162 2.148246 14 H 4.899276 4.197741 2.806184 2.170362 3.444286 15 S 5.170307 4.522624 3.245753 2.826350 3.762936 16 O 6.456841 5.766129 4.387018 3.854944 4.848553 17 O 4.653089 3.753164 2.623188 2.924949 3.982852 18 H 4.876422 4.652620 3.483535 2.157038 2.709528 19 H 4.605722 3.437321 2.159396 2.769166 4.190834 6 7 8 9 10 6 C 0.000000 7 H 4.848540 0.000000 8 H 2.176970 4.822363 0.000000 9 H 3.436197 2.552497 2.503669 0.000000 10 C 4.194405 1.082397 4.585310 2.663191 0.000000 11 C 3.707681 3.968445 5.311885 4.647571 2.906106 12 H 2.147748 5.522087 4.314477 5.007518 4.600747 13 H 1.089668 5.897860 2.471875 4.311903 5.275898 14 H 4.597107 3.773881 5.961752 4.894620 2.749305 15 S 4.823607 3.796281 6.215662 5.211582 3.096253 16 O 6.041246 4.727104 7.525365 6.420743 4.031138 17 O 4.718035 2.541860 5.616959 4.208312 2.146034 18 H 4.067595 5.047764 5.928736 5.596071 3.989075 19 H 4.908487 1.801150 5.558061 3.710576 1.085539 11 12 13 14 15 11 C 0.000000 12 H 2.669371 0.000000 13 H 4.601327 2.499529 0.000000 14 H 1.086629 3.732604 5.551862 0.000000 15 S 2.267100 3.951376 5.681798 2.478660 0.000000 16 O 2.842753 4.862113 6.883164 2.667334 1.431982 17 O 2.916559 4.515381 5.668166 2.993660 1.467449 18 H 1.083682 2.473372 4.783888 1.785015 2.764556 19 H 2.664269 4.891767 5.987941 2.139465 2.793671 16 17 18 19 16 O 0.000000 17 O 2.603743 0.000000 18 H 3.038556 3.757580 0.000000 19 H 3.372230 2.150907 3.695831 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127319 0.200045 -0.371456 2 6 0 2.242908 1.173590 0.019526 3 6 0 0.889565 0.840575 0.418388 4 6 0 0.549156 -0.581910 0.565411 5 6 0 1.457295 -1.546750 -0.020305 6 6 0 2.703966 -1.172169 -0.451692 7 1 0 0.074347 2.830691 0.303662 8 1 0 4.157286 0.439181 -0.626651 9 1 0 2.541807 2.220175 0.070951 10 6 0 -0.023043 1.813906 0.661777 11 6 0 -0.661572 -0.988191 1.093043 12 1 0 1.115730 -2.576631 -0.108453 13 1 0 3.393983 -1.898094 -0.880978 14 1 0 -1.228396 -0.382126 1.794583 15 16 0 -2.023142 -0.216931 -0.547392 16 8 0 -3.275211 -0.497904 0.088179 17 8 0 -1.418423 1.095669 -0.801955 18 1 0 -0.907165 -2.037333 1.208597 19 1 0 -0.941810 1.658322 1.218605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1215301 0.6823268 0.5842161 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 337.5346742696 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.009864 0.003344 0.006939 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137214511244E-02 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010014232 0.016290666 0.006061778 2 6 0.016938568 -0.012370405 -0.010652110 3 6 0.009002381 -0.013555100 0.010269827 4 6 -0.009946467 0.005118626 0.002610187 5 6 0.018280467 0.002929702 -0.007282149 6 6 -0.015946336 -0.008622965 0.003533255 7 1 0.003813791 0.001531660 0.003116548 8 1 -0.000585942 0.000235641 -0.000513027 9 1 -0.000134041 -0.000221415 -0.001258570 10 6 -0.017528479 0.004701986 -0.005811688 11 6 0.007868059 0.004137007 -0.000761514 12 1 0.001167182 -0.000083117 0.001633968 13 1 0.000060159 -0.000268390 0.000803717 14 1 0.001197698 0.000221348 0.001727629 15 16 0.000588800 0.005907496 -0.008340406 16 8 -0.000810879 0.001452367 -0.000419881 17 8 -0.004467747 -0.009647850 0.004633829 18 1 -0.000777875 0.000159350 -0.002448031 19 1 0.001294893 0.002083392 0.003096637 ------------------------------------------------------------------- Cartesian Forces: Max 0.018280467 RMS 0.007182228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023961130 RMS 0.004977595 Search for a saddle point. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07204 0.00245 0.00862 0.01161 0.01251 Eigenvalues --- 0.01859 0.02106 0.02170 0.02554 0.02848 Eigenvalues --- 0.02960 0.03122 0.03922 0.04154 0.05362 Eigenvalues --- 0.06749 0.07760 0.08957 0.10099 0.10154 Eigenvalues --- 0.10235 0.10941 0.11188 0.11244 0.12043 Eigenvalues --- 0.14365 0.14768 0.15458 0.15802 0.17255 Eigenvalues --- 0.23581 0.25248 0.25696 0.26256 0.26431 Eigenvalues --- 0.26724 0.27326 0.27542 0.28159 0.28384 Eigenvalues --- 0.32313 0.43132 0.46556 0.48224 0.50519 Eigenvalues --- 0.52387 0.55418 0.57982 0.60407 0.70817 Eigenvalues --- 0.97707 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 R19 1 0.69979 0.30997 -0.26393 0.23948 -0.18504 D19 A29 A28 R9 D21 1 -0.18453 0.15526 0.14946 -0.14493 -0.12373 RFO step: Lambda0=1.109625895D-03 Lambda=-8.17075407D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09024905 RMS(Int)= 0.00313565 Iteration 2 RMS(Cart)= 0.00507169 RMS(Int)= 0.00058235 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00058231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59302 -0.01805 0.00000 -0.03532 -0.03507 2.55795 R2 2.71795 0.00423 0.00000 0.01921 0.01944 2.73739 R3 2.05550 -0.00036 0.00000 -0.00023 -0.00023 2.05526 R4 2.73947 0.00636 0.00000 0.01885 0.01888 2.75834 R5 2.05913 -0.00033 0.00000 0.00127 0.00127 2.06040 R6 2.77793 -0.00789 0.00000 -0.02120 -0.02145 2.75648 R7 2.56298 0.01537 0.00000 0.02693 0.02693 2.58991 R8 2.73762 0.00476 0.00000 0.02514 0.02492 2.76254 R9 2.61119 -0.00923 0.00000 -0.01633 -0.01633 2.59486 R10 2.59147 -0.01612 0.00000 -0.03262 -0.03263 2.55884 R11 2.05719 -0.00040 0.00000 0.00060 0.00060 2.05779 R12 2.05917 -0.00013 0.00000 0.00076 0.00076 2.05994 R13 2.04543 0.00067 0.00000 0.00018 0.00018 2.04561 R14 4.05542 0.00663 0.00000 -0.10094 -0.10094 3.95447 R15 2.05137 0.00012 0.00000 -0.00274 -0.00274 2.04863 R16 2.05343 0.00062 0.00000 -0.00133 -0.00133 2.05210 R17 2.04786 -0.00022 0.00000 -0.00144 -0.00144 2.04642 R18 2.70605 0.00015 0.00000 -0.00459 -0.00459 2.70146 R19 2.77308 -0.00802 0.00000 -0.02592 -0.02592 2.74716 A1 2.09796 0.00055 0.00000 -0.00093 -0.00138 2.09658 A2 2.11903 -0.00052 0.00000 0.00788 0.00811 2.12714 A3 2.06619 -0.00003 0.00000 -0.00695 -0.00673 2.05947 A4 2.11428 0.00131 0.00000 0.00940 0.00871 2.12299 A5 2.11543 -0.00099 0.00000 0.00213 0.00243 2.11786 A6 2.05301 -0.00030 0.00000 -0.01115 -0.01084 2.04217 A7 2.05555 -0.00215 0.00000 0.00752 0.00513 2.06068 A8 2.10911 0.00070 0.00000 -0.00181 -0.00234 2.10677 A9 2.11845 0.00147 0.00000 -0.00466 -0.00524 2.11320 A10 2.04752 -0.00082 0.00000 0.00131 -0.00018 2.04734 A11 2.12423 -0.00179 0.00000 0.00317 0.00394 2.12817 A12 2.10346 0.00277 0.00000 -0.00443 -0.00373 2.09973 A13 2.11197 0.00038 0.00000 0.01004 0.00884 2.12081 A14 2.05570 0.00016 0.00000 -0.01230 -0.01173 2.04398 A15 2.11551 -0.00054 0.00000 0.00229 0.00286 2.11837 A16 2.10673 0.00089 0.00000 0.00246 0.00170 2.10843 A17 2.06142 -0.00015 0.00000 -0.00798 -0.00762 2.05380 A18 2.11487 -0.00072 0.00000 0.00565 0.00602 2.12089 A19 2.15824 -0.00318 0.00000 -0.01581 -0.01741 2.14083 A20 1.64580 0.00876 0.00000 0.01338 0.01356 1.65936 A21 2.16361 0.00313 0.00000 0.00448 0.00209 2.16570 A22 1.71857 -0.00502 0.00000 0.01636 0.01665 1.73521 A23 1.96113 0.00019 0.00000 0.01352 0.01138 1.97251 A24 1.31974 0.00278 0.00000 0.07721 0.07707 1.39682 A25 2.14075 -0.00111 0.00000 -0.00113 -0.00122 2.13953 A26 2.12227 0.00029 0.00000 0.00085 0.00076 2.12303 A27 1.93148 0.00087 0.00000 0.01076 0.01066 1.94214 A28 2.23042 -0.00407 0.00000 -0.00010 -0.00010 2.23031 A29 2.03643 0.02396 0.00000 0.07883 0.07883 2.11526 D1 0.05050 -0.00022 0.00000 -0.01227 -0.01250 0.03801 D2 -3.12468 0.00075 0.00000 0.00112 0.00081 -3.12387 D3 -3.09065 -0.00043 0.00000 -0.01107 -0.01113 -3.10178 D4 0.01735 0.00054 0.00000 0.00231 0.00217 0.01953 D5 -0.10884 0.00021 0.00000 0.05233 0.05240 -0.05643 D6 3.01317 0.00075 0.00000 0.05953 0.05957 3.07274 D7 3.03233 0.00041 0.00000 0.05117 0.05109 3.08342 D8 -0.12885 0.00095 0.00000 0.05838 0.05826 -0.07059 D9 0.14109 -0.00023 0.00000 -0.07698 -0.07753 0.06356 D10 -3.01388 0.00121 0.00000 0.01170 0.01144 -3.00244 D11 -2.96808 -0.00115 0.00000 -0.09013 -0.09051 -3.05859 D12 0.16014 0.00029 0.00000 -0.00146 -0.00154 0.15860 D13 -0.27171 0.00108 0.00000 0.12896 0.12871 -0.14300 D14 3.00464 -0.00051 0.00000 0.12890 0.12870 3.13334 D15 2.88333 -0.00036 0.00000 0.03975 0.03938 2.92271 D16 -0.12350 -0.00195 0.00000 0.03969 0.03936 -0.08414 D17 0.33476 -0.00698 0.00000 -0.13114 -0.13085 0.20390 D18 2.13498 -0.00771 0.00000 -0.10542 -0.10543 2.02956 D19 -2.82984 0.00128 0.00000 -0.00341 -0.00331 -2.83315 D20 -2.82069 -0.00552 0.00000 -0.03914 -0.03911 -2.85980 D21 -1.02047 -0.00625 0.00000 -0.01342 -0.01368 -1.03415 D22 0.29790 0.00274 0.00000 0.08859 0.08843 0.38633 D23 0.22302 -0.00060 0.00000 -0.09300 -0.09327 0.12976 D24 -2.91578 -0.00148 0.00000 -0.10467 -0.10474 -3.02052 D25 -3.05164 0.00060 0.00000 -0.09233 -0.09263 3.13892 D26 0.09274 -0.00027 0.00000 -0.10399 -0.10410 -0.01136 D27 -0.47190 -0.00103 0.00000 -0.02951 -0.02960 -0.50150 D28 -3.13215 -0.00139 0.00000 -0.05912 -0.05924 3.09179 D29 2.80871 -0.00239 0.00000 -0.03003 -0.02991 2.77880 D30 0.14846 -0.00275 0.00000 -0.05964 -0.05955 0.08890 D31 -0.03397 0.00024 0.00000 0.00329 0.00332 -0.03064 D32 3.12781 -0.00033 0.00000 -0.00398 -0.00396 3.12385 D33 3.10474 0.00114 0.00000 0.01533 0.01526 3.12000 D34 -0.01666 0.00057 0.00000 0.00806 0.00797 -0.00869 D35 1.14609 0.00124 0.00000 -0.04521 -0.04448 1.10161 D36 -2.95601 -0.00096 0.00000 -0.05516 -0.05564 -3.01165 D37 -1.01805 0.00049 0.00000 -0.04003 -0.04028 -1.05833 D38 1.65063 0.00173 0.00000 0.03889 0.03889 1.68953 Item Value Threshold Converged? Maximum Force 0.023961 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.351413 0.001800 NO RMS Displacement 0.090734 0.001200 NO Predicted change in Energy=-4.222981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545542 0.230362 -0.059492 2 6 0 -2.454670 1.132953 0.377628 3 6 0 -3.759105 0.720796 0.886709 4 6 0 -4.035313 -0.707730 0.990315 5 6 0 -3.057400 -1.623916 0.406052 6 6 0 -1.871446 -1.180983 -0.074414 7 1 0 -4.645650 2.686781 0.868870 8 1 0 -0.559017 0.530254 -0.405476 9 1 0 -2.236428 2.201195 0.382061 10 6 0 -4.724771 1.650580 1.171877 11 6 0 -5.231840 -1.183449 1.467310 12 1 0 -3.320185 -2.680376 0.381203 13 1 0 -1.135398 -1.866127 -0.495212 14 1 0 -5.834628 -0.635463 2.185356 15 16 0 -6.637625 -0.365780 -0.213423 16 8 0 -7.904272 -0.754242 0.323534 17 8 0 -6.070348 0.971068 -0.279583 18 1 0 -5.449265 -2.243820 1.499740 19 1 0 -5.590386 1.456037 1.794866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353610 0.000000 3 C 2.456763 1.459653 0.000000 4 C 2.860257 2.502385 1.458668 0.000000 5 C 2.437374 2.822130 2.494212 1.461873 0.000000 6 C 1.448562 2.428743 2.846713 2.457628 1.354077 7 H 4.062822 2.730585 2.156705 3.451082 4.617233 8 H 1.087599 2.137756 3.456387 3.945310 3.397196 9 H 2.134591 1.090317 2.182841 3.473875 3.912294 10 C 3.693344 2.460107 1.370522 2.463725 3.753523 11 C 4.233058 3.777009 2.476327 1.373139 2.459363 12 H 3.437436 3.910321 3.466433 2.184893 1.088936 13 H 2.180214 3.390694 3.935189 3.458060 2.136594 14 H 4.917851 4.221290 2.798878 2.161222 3.443248 15 S 5.129170 4.482482 3.267539 2.887550 3.845083 16 O 6.445898 5.767373 4.435687 3.926271 4.924968 17 O 4.590311 3.678486 2.600907 2.927861 4.035083 18 H 4.877688 4.650734 3.467188 2.149034 2.702120 19 H 4.615375 3.456250 2.172308 2.783423 4.222669 6 7 8 9 10 6 C 0.000000 7 H 4.852380 0.000000 8 H 2.181835 4.793239 0.000000 9 H 3.432304 2.505419 2.495189 0.000000 10 C 4.208617 1.082491 4.593112 2.668115 0.000000 11 C 3.697184 3.959853 5.317836 4.648234 2.894153 12 H 2.134154 5.549870 4.307094 5.000427 4.621169 13 H 1.090073 5.908600 2.466355 4.304066 5.294337 14 H 4.594667 3.766180 5.991943 4.923977 2.735857 15 S 4.837390 3.802295 6.147295 5.129765 3.105442 16 O 6.060979 4.770393 7.492273 6.392378 4.075792 17 O 4.722733 2.508461 5.530366 4.080432 2.092618 18 H 4.050725 5.035337 5.936317 5.597293 3.974762 19 H 4.927332 1.806856 5.568955 3.714877 1.084090 11 12 13 14 15 11 C 0.000000 12 H 2.659858 0.000000 13 H 4.593297 2.490863 0.000000 14 H 1.085925 3.709321 5.548219 0.000000 15 S 2.338735 4.088563 5.710074 2.543949 0.000000 16 O 2.938424 4.972642 6.908277 2.786381 1.429553 17 O 2.897702 4.618775 5.696482 2.951683 1.453734 18 H 1.082918 2.444318 4.767802 1.790359 2.806093 19 H 2.683791 4.925664 6.010669 2.141614 2.906707 16 17 18 19 16 O 0.000000 17 O 2.589155 0.000000 18 H 3.103121 3.726558 0.000000 19 H 3.521962 2.183780 3.714290 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.083420 0.244452 -0.476857 2 6 0 2.205406 1.184330 -0.054983 3 6 0 0.892999 0.824164 0.472706 4 6 0 0.574442 -0.592459 0.612031 5 6 0 1.519674 -1.551471 0.042907 6 6 0 2.714809 -1.156272 -0.456088 7 1 0 0.066305 2.815284 0.414410 8 1 0 4.075914 0.505947 -0.836645 9 1 0 2.455935 2.245238 -0.077365 10 6 0 -0.041859 1.789371 0.742421 11 6 0 -0.632280 -1.020180 1.108406 12 1 0 1.224826 -2.599728 0.044908 13 1 0 3.426539 -1.873208 -0.865602 14 1 0 -1.212707 -0.437382 1.817409 15 16 0 -2.025409 -0.199740 -0.581491 16 8 0 -3.299116 -0.536725 -0.026756 17 8 0 -1.418416 1.117286 -0.683216 18 1 0 -0.881474 -2.072381 1.167448 19 1 0 -0.908201 1.635965 1.375800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0830738 0.6796746 0.5836099 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 337.2141422623 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.007855 -0.001129 -0.004116 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281963011946E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419708 -0.000427240 0.000420699 2 6 -0.001328160 0.000278131 -0.001423410 3 6 0.002296815 0.001320972 0.004244112 4 6 -0.001745680 -0.000746317 -0.001695437 5 6 -0.000037864 0.000349365 0.000245128 6 6 -0.000113165 0.000185405 -0.000746884 7 1 0.001668843 0.000528828 0.000933768 8 1 -0.000099938 -0.000050372 -0.000491961 9 1 -0.000247760 0.000116254 -0.000372462 10 6 -0.001828481 -0.002231737 -0.002470120 11 6 0.001074423 0.000255988 0.001474776 12 1 0.000332795 -0.000183718 0.000926298 13 1 0.000237981 -0.000001475 0.000329678 14 1 -0.000374962 0.000168487 -0.000836192 15 16 0.000647868 -0.001056282 0.000007606 16 8 0.000097612 -0.000203948 -0.000145854 17 8 -0.000758458 0.001143511 0.000073428 18 1 -0.000702170 0.000267375 -0.001155145 19 1 0.000460593 0.000286772 0.000681973 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244112 RMS 0.001085141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887710 RMS 0.000664392 Search for a saddle point. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07674 0.00216 0.00999 0.01170 0.01247 Eigenvalues --- 0.01849 0.02113 0.02177 0.02573 0.02845 Eigenvalues --- 0.02962 0.03113 0.03931 0.04160 0.05424 Eigenvalues --- 0.06819 0.07772 0.08946 0.10108 0.10201 Eigenvalues --- 0.10312 0.10942 0.11191 0.11250 0.12044 Eigenvalues --- 0.14481 0.14826 0.15481 0.15850 0.17345 Eigenvalues --- 0.23747 0.25427 0.25818 0.26265 0.26443 Eigenvalues --- 0.26734 0.27356 0.27613 0.28161 0.28630 Eigenvalues --- 0.32322 0.43209 0.46620 0.48261 0.50655 Eigenvalues --- 0.52523 0.55462 0.58207 0.60520 0.70942 Eigenvalues --- 0.98720 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 R19 1 0.69925 0.30256 -0.27056 0.23594 -0.18819 D19 A29 R9 A28 D21 1 -0.18737 0.15994 -0.14595 0.14452 -0.12588 RFO step: Lambda0=4.894348934D-06 Lambda=-2.64911227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15071170 RMS(Int)= 0.01155068 Iteration 2 RMS(Cart)= 0.02172590 RMS(Int)= 0.00116673 Iteration 3 RMS(Cart)= 0.00044288 RMS(Int)= 0.00112881 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00112881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55795 0.00059 0.00000 0.00799 0.00867 2.56662 R2 2.73739 0.00010 0.00000 -0.00545 -0.00442 2.73297 R3 2.05526 0.00005 0.00000 0.00047 0.00047 2.05574 R4 2.75834 -0.00056 0.00000 -0.00722 -0.00754 2.75080 R5 2.06040 0.00006 0.00000 0.00089 0.00089 2.06129 R6 2.75648 -0.00024 0.00000 0.01326 0.01222 2.76870 R7 2.58991 -0.00143 0.00000 -0.00860 -0.00860 2.58131 R8 2.76254 -0.00027 0.00000 -0.00519 -0.00583 2.75671 R9 2.59486 -0.00042 0.00000 -0.00680 -0.00680 2.58806 R10 2.55884 0.00039 0.00000 0.00581 0.00618 2.56502 R11 2.05779 0.00008 0.00000 0.00155 0.00155 2.05934 R12 2.05994 0.00003 0.00000 0.00025 0.00025 2.06019 R13 2.04561 0.00037 0.00000 0.00455 0.00455 2.05016 R14 3.95447 0.00009 0.00000 0.00077 0.00077 3.95524 R15 2.04863 -0.00003 0.00000 -0.00066 -0.00066 2.04797 R16 2.05210 -0.00026 0.00000 -0.00421 -0.00421 2.04789 R17 2.04642 -0.00016 0.00000 -0.00177 -0.00177 2.04465 R18 2.70146 -0.00009 0.00000 -0.00628 -0.00628 2.69519 R19 2.74716 0.00086 0.00000 0.00292 0.00292 2.75008 A1 2.09658 0.00000 0.00000 0.00301 0.00184 2.09842 A2 2.12714 0.00012 0.00000 -0.00053 0.00004 2.12718 A3 2.05947 -0.00012 0.00000 -0.00247 -0.00191 2.05756 A4 2.12299 -0.00043 0.00000 0.00109 -0.00143 2.12156 A5 2.11786 0.00032 0.00000 -0.00082 0.00044 2.11830 A6 2.04217 0.00012 0.00000 -0.00032 0.00094 2.04311 A7 2.06068 0.00069 0.00000 0.00840 0.00333 2.06401 A8 2.10677 0.00114 0.00000 -0.00318 -0.00173 2.10504 A9 2.11320 -0.00189 0.00000 -0.00983 -0.00832 2.10488 A10 2.04734 -0.00006 0.00000 0.00568 0.00082 2.04816 A11 2.12817 -0.00098 0.00000 -0.00727 -0.00515 2.12303 A12 2.09973 0.00105 0.00000 0.00573 0.00792 2.10765 A13 2.12081 -0.00010 0.00000 0.00569 0.00252 2.12332 A14 2.04398 -0.00003 0.00000 -0.00344 -0.00187 2.04211 A15 2.11837 0.00013 0.00000 -0.00231 -0.00075 2.11762 A16 2.10843 0.00006 0.00000 0.00198 0.00046 2.10889 A17 2.05380 -0.00011 0.00000 -0.00113 -0.00043 2.05337 A18 2.12089 0.00005 0.00000 -0.00067 0.00003 2.12092 A19 2.14083 -0.00013 0.00000 -0.01405 -0.01444 2.12639 A20 1.65936 -0.00113 0.00000 0.02679 0.02695 1.68631 A21 2.16570 -0.00038 0.00000 -0.00097 -0.00197 2.16374 A22 1.73521 0.00145 0.00000 -0.01357 -0.01343 1.72179 A23 1.97251 0.00040 0.00000 0.00971 0.00934 1.98185 A24 1.39682 0.00095 0.00000 0.04152 0.04155 1.43836 A25 2.13953 0.00027 0.00000 0.01708 0.01526 2.15479 A26 2.12303 0.00046 0.00000 0.01240 0.01058 2.13361 A27 1.94214 -0.00002 0.00000 0.01170 0.00980 1.95194 A28 2.23031 0.00067 0.00000 0.03646 0.03646 2.26677 A29 2.11526 -0.00133 0.00000 0.00879 0.00879 2.12405 D1 0.03801 0.00008 0.00000 -0.02003 -0.02003 0.01798 D2 -3.12387 0.00004 0.00000 -0.02303 -0.02299 3.13632 D3 -3.10178 0.00003 0.00000 -0.02961 -0.02956 -3.13133 D4 0.01953 -0.00002 0.00000 -0.03261 -0.03252 -0.01300 D5 -0.05643 0.00042 0.00000 0.07971 0.07977 0.02334 D6 3.07274 0.00037 0.00000 0.09528 0.09547 -3.11498 D7 3.08342 0.00047 0.00000 0.08892 0.08893 -3.11083 D8 -0.07059 0.00042 0.00000 0.10449 0.10462 0.03403 D9 0.06356 -0.00091 0.00000 -0.12585 -0.12585 -0.06229 D10 -3.00244 0.00004 0.00000 -0.05675 -0.05653 -3.05897 D11 -3.05859 -0.00087 0.00000 -0.12296 -0.12300 3.10160 D12 0.15860 0.00008 0.00000 -0.05387 -0.05368 0.10492 D13 -0.14300 0.00122 0.00000 0.20809 0.20813 0.06513 D14 3.13334 0.00113 0.00000 0.17261 0.17275 -2.97710 D15 2.92271 0.00040 0.00000 0.13903 0.13912 3.06183 D16 -0.08414 0.00031 0.00000 0.10355 0.10374 0.01960 D17 0.20390 -0.00141 0.00000 -0.12535 -0.12528 0.07862 D18 2.02956 -0.00046 0.00000 -0.12711 -0.12717 1.90238 D19 -2.83315 -0.00007 0.00000 -0.05899 -0.05906 -2.89221 D20 -2.85980 -0.00055 0.00000 -0.05496 -0.05485 -2.91465 D21 -1.03415 0.00040 0.00000 -0.05673 -0.05674 -1.09090 D22 0.38633 0.00080 0.00000 0.01140 0.01137 0.39770 D23 0.12976 -0.00083 0.00000 -0.15690 -0.15674 -0.02699 D24 -3.02052 -0.00085 0.00000 -0.16550 -0.16537 3.09730 D25 3.13892 -0.00090 0.00000 -0.12309 -0.12275 3.01617 D26 -0.01136 -0.00093 0.00000 -0.13169 -0.13137 -0.14273 D27 -0.50150 0.00077 0.00000 0.06705 0.06704 -0.43446 D28 3.09179 -0.00118 0.00000 -0.04830 -0.04878 3.04301 D29 2.77880 0.00077 0.00000 0.03057 0.03105 2.80985 D30 0.08890 -0.00118 0.00000 -0.08478 -0.08477 0.00413 D31 -0.03064 -0.00003 0.00000 0.01256 0.01282 -0.01782 D32 3.12385 0.00002 0.00000 -0.00362 -0.00348 3.12037 D33 3.12000 -0.00001 0.00000 0.02153 0.02182 -3.14137 D34 -0.00869 0.00005 0.00000 0.00535 0.00552 -0.00318 D35 1.10161 -0.00106 0.00000 -0.20531 -0.20475 0.89686 D36 -3.01165 -0.00117 0.00000 -0.21588 -0.21581 3.05572 D37 -1.05833 -0.00083 0.00000 -0.19981 -0.20044 -1.25877 D38 1.68953 0.00013 0.00000 0.22759 0.22759 1.91712 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.636858 0.001800 NO RMS Displacement 0.157553 0.001200 NO Predicted change in Energy=-1.993235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613154 0.220197 -0.174956 2 6 0 -2.515003 1.127187 0.281926 3 6 0 -3.746408 0.712866 0.938377 4 6 0 -4.036153 -0.720508 1.028398 5 6 0 -3.023804 -1.641890 0.524157 6 6 0 -1.870917 -1.196140 -0.036699 7 1 0 -4.579243 2.687320 1.057073 8 1 0 -0.686937 0.524093 -0.657850 9 1 0 -2.337314 2.199615 0.191698 10 6 0 -4.684241 1.636177 1.304219 11 6 0 -5.252496 -1.182130 1.456253 12 1 0 -3.226336 -2.707158 0.632559 13 1 0 -1.107227 -1.886707 -0.395079 14 1 0 -5.914110 -0.614668 2.100193 15 16 0 -6.546829 -0.261438 -0.317345 16 8 0 -7.799901 -0.871038 -0.013477 17 8 0 -6.110569 1.115044 -0.136183 18 1 0 -5.508545 -2.233286 1.442157 19 1 0 -5.504100 1.430602 1.982500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358199 0.000000 3 C 2.456219 1.455661 0.000000 4 C 2.864247 2.507009 1.465134 0.000000 5 C 2.438455 2.825835 2.497722 1.458785 0.000000 6 C 1.446225 2.431916 2.848253 2.459451 1.357350 7 H 4.049973 2.701102 2.146199 3.450951 4.630924 8 H 1.087849 2.142131 3.456000 3.950912 3.398466 9 H 2.139378 1.090787 2.180253 3.480408 3.916499 10 C 3.691143 2.451478 1.365969 2.459687 3.756498 11 C 4.227549 3.769066 2.475379 1.369542 2.459116 12 H 3.438582 3.915501 3.472833 2.181575 1.089755 13 H 2.177949 3.394662 3.937152 3.459034 2.139672 14 H 4.936752 4.230139 2.794833 2.164871 3.448615 15 S 4.959174 4.306162 3.220010 2.885354 3.876272 16 O 6.284323 5.657766 4.454838 3.908192 4.867686 17 O 4.585739 3.619815 2.627867 3.004781 4.191045 18 H 4.879416 4.647602 3.469687 2.151193 2.714113 19 H 4.610766 3.452348 2.166752 2.773528 4.209376 6 7 8 9 10 6 C 0.000000 7 H 4.859282 0.000000 8 H 2.178724 4.771850 0.000000 9 H 3.435235 2.452137 2.500569 0.000000 10 C 4.211279 1.084900 4.589649 2.657674 0.000000 11 C 3.696508 3.947816 5.312716 4.640429 2.879042 12 H 2.137345 5.577720 4.307516 5.006111 4.630461 13 H 1.090203 5.923290 2.461230 4.307604 5.300317 14 H 4.609970 3.711212 6.018879 4.935181 2.685602 15 S 4.776671 3.802051 5.922106 4.902645 3.114426 16 O 5.937935 4.917380 7.277078 6.269838 4.210675 17 O 4.829712 2.498174 5.480615 3.939703 2.093025 18 H 4.061406 5.022375 5.938103 5.592045 3.958692 19 H 4.917006 1.814143 5.567608 3.718452 1.083741 11 12 13 14 15 11 C 0.000000 12 H 2.666366 0.000000 13 H 4.594248 2.493954 0.000000 14 H 1.083699 3.708987 5.563325 0.000000 15 S 2.380887 4.231967 5.677748 2.523806 0.000000 16 O 2.957390 4.970533 6.780051 2.844210 1.426232 17 O 2.923893 4.849639 5.840460 2.834057 1.455281 18 H 1.081984 2.467484 4.781961 1.793716 2.839378 19 H 2.677052 4.912393 5.999160 2.089280 3.039666 16 17 18 19 16 O 0.000000 17 O 2.610252 0.000000 18 H 3.037253 3.750320 0.000000 19 H 3.814731 2.226253 3.703521 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 2.977577 0.259958 -0.648040 2 6 0 2.104071 1.195635 -0.193947 3 6 0 0.889720 0.822800 0.516895 4 6 0 0.583458 -0.602096 0.666863 5 6 0 1.565610 -1.555450 0.162335 6 6 0 2.705122 -1.146714 -0.451545 7 1 0 0.088560 2.812392 0.593305 8 1 0 3.891222 0.533033 -1.171584 9 1 0 2.293380 2.261508 -0.327713 10 6 0 -0.022565 1.772159 0.880662 11 6 0 -0.624134 -1.030368 1.150545 12 1 0 1.352181 -2.613166 0.314820 13 1 0 3.446830 -1.860638 -0.810325 14 1 0 -1.255978 -0.431058 1.795529 15 16 0 -1.964259 -0.152679 -0.610804 16 8 0 -3.214737 -0.732586 -0.244539 17 8 0 -1.503292 1.222606 -0.492725 18 1 0 -0.894947 -2.077442 1.181940 19 1 0 -0.822037 1.602541 1.592399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9580981 0.6966704 0.5966920 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 337.0985730746 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.007663 -0.001679 -0.006741 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.349256420543E-02 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002888724 0.004589502 0.000735611 2 6 0.005827271 -0.003118013 -0.001574645 3 6 -0.002798132 -0.003524570 -0.001112439 4 6 -0.000571685 0.001420150 0.003285440 5 6 0.004088444 -0.000395080 -0.002787368 6 6 -0.003528410 -0.002424696 0.001912980 7 1 -0.000860521 -0.000257680 0.000087996 8 1 -0.000074605 0.000213704 0.000458531 9 1 0.000047779 -0.000273966 -0.000438660 10 6 0.001274698 0.003449133 0.003189823 11 6 0.001639564 0.000641981 -0.001960494 12 1 0.000174317 0.000241227 -0.000103884 13 1 -0.000268497 -0.000069813 -0.000049217 14 1 0.000262412 -0.000043887 0.000747945 15 16 -0.000424178 0.004448009 -0.000056690 16 8 0.000524846 0.000759318 -0.000123918 17 8 -0.002084999 -0.005479428 -0.001637257 18 1 0.000469733 -0.000149433 0.000406451 19 1 -0.000809311 -0.000026455 -0.000980207 ------------------------------------------------------------------- Cartesian Forces: Max 0.005827271 RMS 0.002094569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004955891 RMS 0.001464401 Search for a saddle point. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07094 0.00574 0.00780 0.01213 0.01304 Eigenvalues --- 0.01954 0.02168 0.02300 0.02539 0.02845 Eigenvalues --- 0.02963 0.03088 0.03948 0.04133 0.05419 Eigenvalues --- 0.06821 0.07765 0.08904 0.10106 0.10221 Eigenvalues --- 0.10265 0.10943 0.11196 0.11249 0.12039 Eigenvalues --- 0.14529 0.14844 0.15484 0.15850 0.17363 Eigenvalues --- 0.23816 0.25528 0.25945 0.26268 0.26469 Eigenvalues --- 0.26731 0.27372 0.27654 0.28161 0.28909 Eigenvalues --- 0.32358 0.43302 0.46726 0.48290 0.50634 Eigenvalues --- 0.52541 0.55481 0.58187 0.60585 0.71093 Eigenvalues --- 0.99313 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 R19 1 0.69735 0.31058 -0.26387 0.23665 -0.18390 D19 A29 A28 R9 D21 1 -0.17295 0.16242 0.15511 -0.14106 -0.12765 RFO step: Lambda0=2.965944772D-04 Lambda=-6.75062792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03873608 RMS(Int)= 0.00087878 Iteration 2 RMS(Cart)= 0.00153809 RMS(Int)= 0.00010149 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00010149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56662 -0.00496 0.00000 -0.00987 -0.00985 2.55677 R2 2.73297 0.00121 0.00000 0.00509 0.00513 2.73809 R3 2.05574 -0.00021 0.00000 -0.00034 -0.00034 2.05540 R4 2.75080 0.00267 0.00000 0.00699 0.00698 2.75778 R5 2.06129 -0.00023 0.00000 -0.00031 -0.00031 2.06098 R6 2.76870 -0.00081 0.00000 -0.01120 -0.01124 2.75746 R7 2.58131 0.00372 0.00000 0.00866 0.00866 2.58997 R8 2.75671 0.00178 0.00000 0.00608 0.00606 2.76276 R9 2.58806 -0.00251 0.00000 0.00317 0.00317 2.59123 R10 2.56502 -0.00420 0.00000 -0.00809 -0.00808 2.55695 R11 2.05934 -0.00028 0.00000 -0.00107 -0.00107 2.05827 R12 2.06019 -0.00013 0.00000 -0.00007 -0.00007 2.06011 R13 2.05016 -0.00035 0.00000 -0.00095 -0.00095 2.04922 R14 3.95524 0.00267 0.00000 -0.02249 -0.02249 3.93276 R15 2.04797 0.00000 0.00000 0.00079 0.00079 2.04877 R16 2.04789 0.00026 0.00000 0.00233 0.00233 2.05023 R17 2.04465 0.00003 0.00000 0.00112 0.00112 2.04578 R18 2.69519 -0.00081 0.00000 0.00206 0.00206 2.69725 R19 2.75008 -0.00493 0.00000 -0.00374 -0.00374 2.74634 A1 2.09842 0.00027 0.00000 -0.00037 -0.00045 2.09798 A2 2.12718 -0.00042 0.00000 -0.00003 -0.00001 2.12717 A3 2.05756 0.00015 0.00000 0.00045 0.00047 2.05804 A4 2.12156 0.00098 0.00000 0.00215 0.00201 2.12357 A5 2.11830 -0.00078 0.00000 -0.00066 -0.00063 2.11767 A6 2.04311 -0.00019 0.00000 -0.00122 -0.00119 2.04191 A7 2.06401 -0.00168 0.00000 -0.00189 -0.00206 2.06195 A8 2.10504 -0.00154 0.00000 0.00006 0.00014 2.10517 A9 2.10488 0.00330 0.00000 0.00282 0.00290 2.10778 A10 2.04816 0.00019 0.00000 0.00342 0.00315 2.05131 A11 2.12303 0.00078 0.00000 -0.00180 -0.00182 2.12121 A12 2.10765 -0.00098 0.00000 -0.00392 -0.00393 2.10372 A13 2.12332 0.00008 0.00000 -0.00140 -0.00152 2.12180 A14 2.04211 0.00011 0.00000 -0.00036 -0.00030 2.04181 A15 2.11762 -0.00020 0.00000 0.00171 0.00177 2.11939 A16 2.10889 0.00020 0.00000 0.00036 0.00028 2.10917 A17 2.05337 0.00010 0.00000 -0.00070 -0.00067 2.05270 A18 2.12092 -0.00030 0.00000 0.00036 0.00039 2.12131 A19 2.12639 -0.00031 0.00000 0.00554 0.00555 2.13194 A20 1.68631 0.00333 0.00000 -0.00735 -0.00734 1.67898 A21 2.16374 0.00073 0.00000 0.00313 0.00312 2.16685 A22 1.72179 -0.00244 0.00000 0.00805 0.00806 1.72985 A23 1.98185 -0.00041 0.00000 -0.00827 -0.00827 1.97358 A24 1.43836 -0.00120 0.00000 -0.00324 -0.00323 1.43514 A25 2.15479 -0.00011 0.00000 -0.00589 -0.00635 2.14844 A26 2.13361 -0.00041 0.00000 -0.00540 -0.00586 2.12774 A27 1.95194 0.00021 0.00000 -0.00407 -0.00456 1.94737 A28 2.26677 -0.00119 0.00000 -0.01855 -0.01855 2.24822 A29 2.12405 0.00495 0.00000 -0.00330 -0.00330 2.12076 D1 0.01798 -0.00021 0.00000 0.00827 0.00826 0.02624 D2 3.13632 0.00018 0.00000 0.02226 0.02226 -3.12461 D3 -3.13133 -0.00009 0.00000 0.01435 0.01436 -3.11697 D4 -0.01300 0.00030 0.00000 0.02835 0.02836 0.01537 D5 0.02334 -0.00017 0.00000 -0.02080 -0.02078 0.00256 D6 -3.11498 -0.00005 0.00000 -0.02780 -0.02776 3.14045 D7 -3.11083 -0.00029 0.00000 -0.02664 -0.02664 -3.13748 D8 0.03403 -0.00017 0.00000 -0.03365 -0.03363 0.00041 D9 -0.06229 0.00075 0.00000 0.02457 0.02457 -0.03772 D10 -3.05897 -0.00018 0.00000 0.01659 0.01660 -3.04237 D11 3.10160 0.00037 0.00000 0.01115 0.01114 3.11274 D12 0.10492 -0.00055 0.00000 0.00316 0.00318 0.10809 D13 0.06513 -0.00084 0.00000 -0.04417 -0.04417 0.02096 D14 -2.97710 -0.00071 0.00000 -0.01775 -0.01770 -2.99480 D15 3.06183 -0.00034 0.00000 -0.03642 -0.03643 3.02540 D16 0.01960 -0.00020 0.00000 -0.01001 -0.00996 0.00964 D17 0.07862 -0.00030 0.00000 0.01307 0.01307 0.09169 D18 1.90238 -0.00111 0.00000 0.01944 0.01943 1.92181 D19 -2.89221 -0.00030 0.00000 0.01081 0.01080 -2.88141 D20 -2.91465 -0.00082 0.00000 0.00530 0.00531 -2.90935 D21 -1.09090 -0.00163 0.00000 0.01166 0.01167 -1.07922 D22 0.39770 -0.00082 0.00000 0.00304 0.00304 0.40074 D23 -0.02699 0.00038 0.00000 0.03324 0.03329 0.00630 D24 3.09730 0.00022 0.00000 0.03051 0.03057 3.12787 D25 3.01617 0.00035 0.00000 0.00719 0.00722 3.02339 D26 -0.14273 0.00019 0.00000 0.00447 0.00450 -0.13823 D27 -0.43446 -0.00069 0.00000 -0.05704 -0.05695 -0.49141 D28 3.04301 0.00048 0.00000 0.00224 0.00219 3.04520 D29 2.80985 -0.00062 0.00000 -0.03015 -0.03010 2.77975 D30 0.00413 0.00055 0.00000 0.02913 0.02904 0.03317 D31 -0.01782 0.00008 0.00000 -0.00106 -0.00101 -0.01883 D32 3.12037 -0.00005 0.00000 0.00622 0.00625 3.12662 D33 -3.14137 0.00024 0.00000 0.00181 0.00186 -3.13951 D34 -0.00318 0.00012 0.00000 0.00908 0.00912 0.00594 D35 0.89686 0.00092 0.00000 0.05918 0.05920 0.95607 D36 3.05572 0.00087 0.00000 0.06498 0.06498 3.12070 D37 -1.25877 0.00052 0.00000 0.05558 0.05556 -1.20321 D38 1.91712 0.00023 0.00000 -0.06358 -0.06358 1.85354 Item Value Threshold Converged? Maximum Force 0.004956 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.191531 0.001800 NO RMS Displacement 0.038544 0.001200 NO Predicted change in Energy=-1.986896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.596957 0.224235 -0.147287 2 6 0 -2.499319 1.126584 0.302244 3 6 0 -3.749656 0.712170 0.930444 4 6 0 -4.033067 -0.716246 1.022819 5 6 0 -3.027163 -1.639920 0.500895 6 6 0 -1.870626 -1.194744 -0.042297 7 1 0 -4.599492 2.688537 1.019308 8 1 0 -0.654053 0.529200 -0.595565 9 1 0 -2.319222 2.198942 0.218169 10 6 0 -4.699456 1.638976 1.272981 11 6 0 -5.253799 -1.179609 1.441566 12 1 0 -3.241872 -2.704318 0.586289 13 1 0 -1.114834 -1.884291 -0.418812 14 1 0 -5.896731 -0.627079 2.118641 15 16 0 -6.559921 -0.288882 -0.284814 16 8 0 -7.825594 -0.833329 0.087877 17 8 0 -6.089038 1.081419 -0.172452 18 1 0 -5.500770 -2.233568 1.429213 19 1 0 -5.531716 1.440063 1.938699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352985 0.000000 3 C 2.456359 1.459355 0.000000 4 C 2.861518 2.503524 1.459187 0.000000 5 C 2.437356 2.823406 2.497766 1.461992 0.000000 6 C 1.448937 2.429511 2.848385 2.457557 1.353077 7 H 4.055730 2.713781 2.153171 3.451579 4.634276 8 H 1.087670 2.137273 3.456145 3.948170 3.396905 9 H 2.134173 1.090622 2.182651 3.476068 3.913818 10 C 3.693799 2.458755 1.370555 2.460432 3.760829 11 C 4.227024 3.768785 2.470329 1.371219 2.460621 12 H 3.438067 3.912528 3.471121 2.183799 1.089191 13 H 2.179920 3.391473 3.937561 3.458138 2.136020 14 H 4.934291 4.232853 2.795592 2.163798 3.446356 15 S 4.991314 4.340123 3.221265 2.877070 3.863032 16 O 6.322157 5.679474 4.439793 3.907824 4.883248 17 O 4.573203 3.621251 2.612553 2.981155 4.151404 18 H 4.875029 4.644285 3.463025 2.149784 2.707937 19 H 4.616482 3.460012 2.173049 2.781088 4.222127 6 7 8 9 10 6 C 0.000000 7 H 4.863495 0.000000 8 H 2.181316 4.778812 0.000000 9 H 3.433102 2.466000 2.494592 0.000000 10 C 4.214523 1.084400 4.592206 2.663025 0.000000 11 C 3.694312 3.945755 5.312966 4.639294 2.877523 12 H 2.134069 5.577950 4.306882 5.002875 4.632526 13 H 1.090165 5.926364 2.463433 4.304543 5.303309 14 H 4.604500 3.726215 6.015778 4.939308 2.698818 15 S 4.782143 3.795924 5.970352 4.942245 3.099144 16 O 5.967346 4.866092 7.331752 6.287430 4.158065 17 O 4.795087 2.494367 5.479328 3.951323 2.081126 18 H 4.052462 5.020702 5.934921 5.588919 3.957664 19 H 4.926473 1.809146 5.571693 3.722396 1.084160 11 12 13 14 15 11 C 0.000000 12 H 2.665349 0.000000 13 H 4.592234 2.491378 0.000000 14 H 1.084934 3.702877 5.557499 0.000000 15 S 2.340884 4.195545 5.675584 2.516107 0.000000 16 O 2.926861 4.975894 6.811429 2.808390 1.427323 17 O 2.900849 4.797275 5.796450 2.864447 1.453300 18 H 1.082578 2.456572 4.772172 1.792456 2.800267 19 H 2.680870 4.924256 6.009828 2.106821 2.998411 16 17 18 19 16 O 0.000000 17 O 2.598011 0.000000 18 H 3.027319 3.728341 0.000000 19 H 3.722330 2.212734 3.708922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.002656 0.262828 -0.601272 2 6 0 2.126909 1.193651 -0.157195 3 6 0 0.885567 0.819818 0.512907 4 6 0 0.580511 -0.600087 0.654467 5 6 0 1.557620 -1.556159 0.136195 6 6 0 2.707807 -1.147446 -0.447621 7 1 0 0.071546 2.812546 0.563406 8 1 0 3.939275 0.537941 -1.080943 9 1 0 2.322908 2.259761 -0.277399 10 6 0 -0.039811 1.772782 0.850481 11 6 0 -0.637202 -1.029496 1.116011 12 1 0 1.327190 -2.613669 0.258313 13 1 0 3.442422 -1.860881 -0.821535 14 1 0 -1.253937 -0.446173 1.791626 15 16 0 -1.970119 -0.166947 -0.604185 16 8 0 -3.235249 -0.677953 -0.185174 17 8 0 -1.473629 1.197585 -0.543936 18 1 0 -0.902102 -2.078868 1.140919 19 1 0 -0.858713 1.608089 1.541623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9987553 0.6950737 0.5947691 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 337.4411599740 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000841 0.001305 0.001392 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.367988119854E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717540 -0.001134993 -0.000367233 2 6 -0.001191788 0.000734865 0.000600341 3 6 -0.000515208 0.000397884 -0.000474363 4 6 0.000967523 -0.000276624 -0.000101537 5 6 -0.001234685 0.000027973 0.000787280 6 6 0.001076792 0.000702054 -0.000547610 7 1 -0.000026096 -0.000342834 -0.000311296 8 1 -0.000010121 -0.000052807 -0.000158522 9 1 0.000047417 0.000048866 0.000236727 10 6 0.000699363 0.000855960 0.000667742 11 6 -0.000173819 -0.000431224 -0.000114252 12 1 -0.000074386 -0.000039064 -0.000060488 13 1 0.000116145 0.000006144 0.000099676 14 1 0.000076618 0.000038927 0.000385826 15 16 -0.000763906 -0.000035401 -0.000686511 16 8 -0.000676178 -0.000206790 0.000051806 17 8 0.000865440 0.000294485 0.000204118 18 1 0.000147247 -0.000214035 0.000200333 19 1 -0.000047900 -0.000373383 -0.000412036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234685 RMS 0.000517655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003742264 RMS 0.000697824 Search for a saddle point. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08208 0.00248 0.00691 0.01086 0.01236 Eigenvalues --- 0.02010 0.02200 0.02373 0.02553 0.02844 Eigenvalues --- 0.02959 0.03148 0.03798 0.04358 0.05401 Eigenvalues --- 0.06893 0.07641 0.08873 0.09946 0.10160 Eigenvalues --- 0.10307 0.10944 0.11199 0.11251 0.12039 Eigenvalues --- 0.14380 0.14852 0.15489 0.15861 0.17379 Eigenvalues --- 0.24102 0.25555 0.26093 0.26268 0.26492 Eigenvalues --- 0.26771 0.27400 0.27652 0.28162 0.29210 Eigenvalues --- 0.32446 0.43419 0.46843 0.48427 0.50659 Eigenvalues --- 0.52574 0.55497 0.59597 0.61340 0.71240 Eigenvalues --- 0.99971 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 R19 1 0.75355 0.27638 -0.24175 0.22282 -0.17864 D19 R9 A28 A29 R7 1 -0.16713 -0.14279 0.14020 0.13758 -0.11719 RFO step: Lambda0=2.003319502D-05 Lambda=-1.79856026D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04020162 RMS(Int)= 0.00105561 Iteration 2 RMS(Cart)= 0.00182007 RMS(Int)= 0.00004777 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00004776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55677 0.00116 0.00000 0.00547 0.00549 2.56226 R2 2.73809 -0.00062 0.00000 -0.00455 -0.00451 2.73358 R3 2.05540 0.00004 0.00000 -0.00001 -0.00001 2.05539 R4 2.75778 -0.00029 0.00000 -0.00361 -0.00363 2.75415 R5 2.06098 0.00004 0.00000 -0.00002 -0.00002 2.06095 R6 2.75746 0.00067 0.00000 -0.00031 -0.00034 2.75712 R7 2.58997 -0.00003 0.00000 0.00235 0.00235 2.59232 R8 2.76276 -0.00037 0.00000 -0.00418 -0.00419 2.75857 R9 2.59123 0.00030 0.00000 0.00466 0.00466 2.59589 R10 2.55695 0.00108 0.00000 0.00538 0.00540 2.56234 R11 2.05827 0.00005 0.00000 0.00017 0.00017 2.05844 R12 2.06011 0.00004 0.00000 0.00010 0.00010 2.06021 R13 2.04922 -0.00026 0.00000 -0.00211 -0.00211 2.04711 R14 3.93276 0.00067 0.00000 -0.01431 -0.01431 3.91845 R15 2.04877 -0.00015 0.00000 -0.00076 -0.00076 2.04801 R16 2.05023 0.00022 0.00000 0.00117 0.00117 2.05140 R17 2.04578 0.00017 0.00000 0.00036 0.00036 2.04613 R18 2.69725 0.00069 0.00000 0.00404 0.00404 2.70129 R19 2.74634 0.00074 0.00000 0.00599 0.00599 2.75233 A1 2.09798 -0.00013 0.00000 -0.00113 -0.00118 2.09679 A2 2.12717 0.00014 0.00000 0.00002 0.00004 2.12721 A3 2.05804 -0.00001 0.00000 0.00112 0.00114 2.05918 A4 2.12357 0.00030 0.00000 0.00013 0.00003 2.12361 A5 2.11767 -0.00008 0.00000 -0.00053 -0.00048 2.11718 A6 2.04191 -0.00022 0.00000 0.00042 0.00047 2.04238 A7 2.06195 -0.00025 0.00000 0.00175 0.00159 2.06353 A8 2.10517 -0.00172 0.00000 -0.00314 -0.00308 2.10210 A9 2.10778 0.00201 0.00000 0.00253 0.00260 2.11037 A10 2.05131 0.00003 0.00000 -0.00073 -0.00088 2.05043 A11 2.12121 0.00075 0.00000 0.00189 0.00197 2.12317 A12 2.10372 -0.00074 0.00000 -0.00119 -0.00111 2.10261 A13 2.12180 0.00024 0.00000 0.00101 0.00092 2.12272 A14 2.04181 -0.00015 0.00000 0.00051 0.00055 2.04236 A15 2.11939 -0.00009 0.00000 -0.00155 -0.00150 2.11789 A16 2.10917 -0.00019 0.00000 -0.00035 -0.00039 2.10877 A17 2.05270 0.00005 0.00000 0.00097 0.00099 2.05369 A18 2.12131 0.00014 0.00000 -0.00063 -0.00061 2.12071 A19 2.13194 -0.00068 0.00000 -0.00098 -0.00102 2.13092 A20 1.67898 0.00232 0.00000 -0.01165 -0.01167 1.66731 A21 2.16685 0.00033 0.00000 -0.00265 -0.00273 2.16413 A22 1.72985 -0.00165 0.00000 0.00299 0.00298 1.73282 A23 1.97358 0.00031 0.00000 0.00617 0.00614 1.97972 A24 1.43514 -0.00057 0.00000 -0.00637 -0.00640 1.42874 A25 2.14844 -0.00012 0.00000 -0.00578 -0.00593 2.14251 A26 2.12774 -0.00013 0.00000 -0.00338 -0.00353 2.12421 A27 1.94737 0.00008 0.00000 -0.00110 -0.00126 1.94612 A28 2.24822 -0.00008 0.00000 -0.01085 -0.01085 2.23737 A29 2.12076 0.00374 0.00000 0.01018 0.01018 2.13094 D1 0.02624 -0.00019 0.00000 0.00039 0.00041 0.02664 D2 -3.12461 -0.00019 0.00000 0.00289 0.00291 -3.12170 D3 -3.11697 -0.00013 0.00000 0.00559 0.00560 -3.11137 D4 0.01537 -0.00013 0.00000 0.00809 0.00810 0.02346 D5 0.00256 -0.00001 0.00000 -0.01641 -0.01640 -0.01384 D6 3.14045 0.00013 0.00000 -0.01864 -0.01864 3.12181 D7 -3.13748 -0.00007 0.00000 -0.02141 -0.02139 3.12431 D8 0.00041 0.00007 0.00000 -0.02363 -0.02363 -0.02322 D9 -0.03772 0.00030 0.00000 0.02675 0.02676 -0.01096 D10 -3.04237 -0.00020 0.00000 0.01713 0.01714 -3.02523 D11 3.11274 0.00030 0.00000 0.02436 0.02437 3.13711 D12 0.10809 -0.00020 0.00000 0.01474 0.01475 0.12284 D13 0.02096 -0.00021 0.00000 -0.03756 -0.03757 -0.01660 D14 -2.99480 -0.00044 0.00000 -0.03722 -0.03723 -3.03203 D15 3.02540 -0.00002 0.00000 -0.02839 -0.02836 2.99704 D16 0.00964 -0.00025 0.00000 -0.02804 -0.02803 -0.01839 D17 0.09169 -0.00022 0.00000 0.02815 0.02814 0.11983 D18 1.92181 -0.00084 0.00000 0.02359 0.02358 1.94539 D19 -2.88141 0.00004 0.00000 0.00793 0.00794 -2.87348 D20 -2.90935 -0.00054 0.00000 0.01835 0.01835 -2.89100 D21 -1.07922 -0.00116 0.00000 0.01379 0.01379 -1.06543 D22 0.40074 -0.00028 0.00000 -0.00187 -0.00185 0.39889 D23 0.00630 0.00001 0.00000 0.02325 0.02324 0.02954 D24 3.12787 -0.00002 0.00000 0.02182 0.02181 -3.13350 D25 3.02339 0.00036 0.00000 0.02314 0.02314 3.04653 D26 -0.13823 0.00032 0.00000 0.02172 0.02172 -0.11652 D27 -0.49141 -0.00013 0.00000 -0.02083 -0.02081 -0.51221 D28 3.04520 0.00039 0.00000 0.01206 0.01203 3.05723 D29 2.77975 -0.00044 0.00000 -0.02052 -0.02049 2.75927 D30 0.03317 0.00009 0.00000 0.01238 0.01235 0.04552 D31 -0.01883 0.00010 0.00000 0.00390 0.00389 -0.01494 D32 3.12662 -0.00004 0.00000 0.00621 0.00621 3.13283 D33 -3.13951 0.00014 0.00000 0.00536 0.00536 -3.13415 D34 0.00594 -0.00001 0.00000 0.00767 0.00767 0.01361 D35 0.95607 0.00074 0.00000 0.07556 0.07560 1.03167 D36 3.12070 0.00025 0.00000 0.07215 0.07215 -3.09033 D37 -1.20321 0.00063 0.00000 0.07743 0.07739 -1.12582 D38 1.85354 0.00032 0.00000 -0.07899 -0.07899 1.77456 Item Value Threshold Converged? Maximum Force 0.003742 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.165235 0.001800 NO RMS Displacement 0.040092 0.001200 NO Predicted change in Energy=-8.317414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580228 0.228095 -0.123236 2 6 0 -2.488136 1.129425 0.325928 3 6 0 -3.751744 0.711748 0.920029 4 6 0 -4.032437 -0.717071 1.011598 5 6 0 -3.030831 -1.635814 0.479027 6 6 0 -1.865608 -1.188159 -0.050518 7 1 0 -4.612051 2.684492 0.970390 8 1 0 -0.624488 0.535261 -0.541837 9 1 0 -2.300566 2.201968 0.263468 10 6 0 -4.709244 1.640118 1.241203 11 6 0 -5.250231 -1.186381 1.440243 12 1 0 -3.251549 -2.700501 0.544264 13 1 0 -1.115367 -1.876420 -0.440400 14 1 0 -5.876585 -0.641490 2.139673 15 16 0 -6.595954 -0.311988 -0.262026 16 8 0 -7.875839 -0.774564 0.175315 17 8 0 -6.062473 1.042330 -0.211739 18 1 0 -5.486535 -2.243038 1.435790 19 1 0 -5.553421 1.440129 1.890745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355891 0.000000 3 C 2.457194 1.457435 0.000000 4 C 2.862607 2.502910 1.459006 0.000000 5 C 2.437443 2.822146 2.495044 1.459773 0.000000 6 C 1.446549 2.429084 2.847651 2.458692 1.355934 7 H 4.052389 2.710089 2.152762 3.450838 4.626742 8 H 1.087666 2.139913 3.456577 3.949128 3.397972 9 H 2.136492 1.090610 2.181226 3.475610 3.912585 10 C 3.694082 2.455984 1.371798 2.463153 3.758951 11 C 4.232509 3.772775 2.473657 1.373685 2.460013 12 H 3.437375 3.911369 3.469126 2.182243 1.089280 13 H 2.178456 3.392176 3.936987 3.458568 2.138279 14 H 4.933114 4.231714 2.798881 2.163133 3.441619 15 S 5.046628 4.392896 3.245738 2.890991 3.874503 16 O 6.381942 5.716224 4.446559 3.933753 4.930325 17 O 4.556461 3.615600 2.594158 2.951795 4.103715 18 H 4.878145 4.647118 3.465006 2.150096 2.704552 19 H 4.616428 3.455599 2.172295 2.782050 4.221117 6 7 8 9 10 6 C 0.000000 7 H 4.856195 0.000000 8 H 2.179897 4.775634 0.000000 9 H 3.432307 2.464860 2.497131 0.000000 10 C 4.213545 1.083284 4.591859 2.659582 0.000000 11 C 3.698384 3.951164 5.318852 4.643946 2.884680 12 H 2.135832 5.570521 4.307113 5.001741 4.631584 13 H 1.090217 5.917689 2.463221 4.305040 5.301866 14 H 4.602577 3.745454 6.013298 4.938959 2.715818 15 S 4.815452 3.799159 6.037758 5.004646 3.103238 16 O 6.028677 4.821776 7.403515 6.320696 4.122393 17 O 4.755497 2.489548 5.471541 3.965165 2.073552 18 H 4.053763 5.026119 5.938809 5.593104 3.964965 19 H 4.927105 1.811538 5.570513 3.716113 1.083760 11 12 13 14 15 11 C 0.000000 12 H 2.662718 0.000000 13 H 4.594570 2.492378 0.000000 14 H 1.085554 3.698063 5.554370 0.000000 15 S 2.339499 4.188095 5.702289 2.528680 0.000000 16 O 2.943375 5.022889 6.877295 2.805963 1.429459 17 O 2.890664 4.741479 5.748500 2.898094 1.456471 18 H 1.082767 2.449337 4.770913 1.792358 2.800418 19 H 2.682057 4.925083 6.010828 2.121211 2.964998 16 17 18 19 16 O 0.000000 17 O 2.595999 0.000000 18 H 3.074733 3.720175 0.000000 19 H 3.638845 2.199505 3.711762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.030735 0.267281 -0.562980 2 6 0 2.148371 1.195522 -0.117738 3 6 0 0.888300 0.815330 0.508195 4 6 0 0.582527 -0.605481 0.636636 5 6 0 1.556693 -1.554758 0.106721 6 6 0 2.720166 -1.141294 -0.453579 7 1 0 0.066312 2.804863 0.530057 8 1 0 3.984201 0.546774 -1.005476 9 1 0 2.354891 2.262635 -0.207461 10 6 0 -0.045491 1.768743 0.825791 11 6 0 -0.635766 -1.041796 1.097507 12 1 0 1.317235 -2.613321 0.199642 13 1 0 3.450018 -1.852227 -0.841474 14 1 0 -1.238762 -0.469757 1.795787 15 16 0 -1.995965 -0.179287 -0.599312 16 8 0 -3.276041 -0.607487 -0.128779 17 8 0 -1.436278 1.165313 -0.588848 18 1 0 -0.891938 -2.093562 1.120868 19 1 0 -0.881160 1.599307 1.494734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0357276 0.6873143 0.5894197 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 337.3266532279 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000595 0.000214 0.001569 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.366265881115E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758029 0.001250982 0.000781314 2 6 0.000944677 -0.000831037 -0.001211223 3 6 0.000032015 -0.000591318 0.000658530 4 6 -0.000319964 0.000702772 -0.000113782 5 6 0.001335746 0.000149358 -0.000365287 6 6 -0.001268412 -0.000751547 0.000311990 7 1 0.000189882 0.000279614 0.000185512 8 1 -0.000229670 0.000092859 -0.000328352 9 1 0.000207163 -0.000057222 0.000179333 10 6 -0.001138864 -0.001077166 -0.001276597 11 6 -0.000273454 0.000219078 0.000006004 12 1 0.000039300 0.000029498 -0.000175099 13 1 0.000075206 -0.000063090 0.000370307 14 1 -0.000114501 0.000046281 -0.000412034 15 16 0.000747951 0.000105688 0.000855034 16 8 0.000617164 0.000072843 -0.000097066 17 8 -0.000129009 0.000158427 0.000430463 18 1 -0.000090634 0.000105058 -0.000214257 19 1 0.000133432 0.000158922 0.000415212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335746 RMS 0.000570941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003864592 RMS 0.000710288 Search for a saddle point. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07826 0.00507 0.00743 0.01149 0.01241 Eigenvalues --- 0.01963 0.02210 0.02347 0.02547 0.02848 Eigenvalues --- 0.02963 0.03132 0.03664 0.04392 0.05379 Eigenvalues --- 0.06849 0.07596 0.08822 0.09871 0.10155 Eigenvalues --- 0.10286 0.10944 0.11200 0.11253 0.12031 Eigenvalues --- 0.14198 0.14863 0.15491 0.15872 0.17392 Eigenvalues --- 0.24033 0.25534 0.26023 0.26269 0.26484 Eigenvalues --- 0.26737 0.27393 0.27649 0.28162 0.29111 Eigenvalues --- 0.32549 0.43437 0.46857 0.48416 0.50679 Eigenvalues --- 0.52574 0.55502 0.59473 0.61284 0.71371 Eigenvalues --- 1.00014 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 R19 1 -0.74565 -0.25847 0.24236 -0.20545 0.18349 D19 A28 R9 A29 R7 1 0.16908 -0.14716 0.14424 -0.12736 0.12139 RFO step: Lambda0=5.131256969D-05 Lambda=-1.90449926D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02743164 RMS(Int)= 0.00041669 Iteration 2 RMS(Cart)= 0.00072667 RMS(Int)= 0.00002813 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56226 -0.00141 0.00000 -0.00342 -0.00341 2.55885 R2 2.73358 0.00057 0.00000 0.00289 0.00291 2.73649 R3 2.05539 -0.00005 0.00000 -0.00001 -0.00001 2.05538 R4 2.75415 0.00024 0.00000 0.00250 0.00249 2.75664 R5 2.06095 -0.00003 0.00000 0.00003 0.00003 2.06099 R6 2.75712 -0.00093 0.00000 0.00046 0.00044 2.75756 R7 2.59232 -0.00038 0.00000 -0.00260 -0.00260 2.58973 R8 2.75857 0.00020 0.00000 0.00259 0.00258 2.76115 R9 2.59589 0.00010 0.00000 -0.00342 -0.00342 2.59246 R10 2.56234 -0.00127 0.00000 -0.00332 -0.00331 2.55903 R11 2.05844 -0.00005 0.00000 -0.00008 -0.00008 2.05836 R12 2.06021 -0.00004 0.00000 -0.00010 -0.00010 2.06011 R13 2.04711 0.00024 0.00000 0.00110 0.00110 2.04821 R14 3.91845 -0.00174 0.00000 0.00434 0.00434 3.92278 R15 2.04801 0.00012 0.00000 0.00043 0.00043 2.04844 R16 2.05140 -0.00018 0.00000 -0.00093 -0.00093 2.05047 R17 2.04613 -0.00008 0.00000 -0.00032 -0.00032 2.04581 R18 2.70129 -0.00061 0.00000 -0.00289 -0.00289 2.69840 R19 2.75233 -0.00069 0.00000 -0.00461 -0.00461 2.74772 A1 2.09679 0.00013 0.00000 0.00087 0.00084 2.09763 A2 2.12721 -0.00017 0.00000 -0.00002 -0.00001 2.12720 A3 2.05918 0.00003 0.00000 -0.00084 -0.00082 2.05835 A4 2.12361 -0.00026 0.00000 0.00022 0.00015 2.12376 A5 2.11718 0.00001 0.00000 0.00006 0.00008 2.11727 A6 2.04238 0.00025 0.00000 -0.00030 -0.00027 2.04210 A7 2.06353 0.00018 0.00000 -0.00114 -0.00123 2.06230 A8 2.10210 0.00141 0.00000 0.00090 0.00094 2.10304 A9 2.11037 -0.00163 0.00000 -0.00039 -0.00035 2.11003 A10 2.05043 0.00002 0.00000 0.00077 0.00068 2.05110 A11 2.12317 -0.00059 0.00000 -0.00127 -0.00122 2.12195 A12 2.10261 0.00054 0.00000 0.00073 0.00078 2.10338 A13 2.12272 -0.00020 0.00000 -0.00033 -0.00039 2.12233 A14 2.04236 0.00020 0.00000 -0.00022 -0.00019 2.04218 A15 2.11789 0.00000 0.00000 0.00059 0.00062 2.11851 A16 2.10877 0.00012 0.00000 0.00010 0.00006 2.10883 A17 2.05369 0.00004 0.00000 -0.00044 -0.00043 2.05327 A18 2.12071 -0.00016 0.00000 0.00036 0.00038 2.12108 A19 2.13092 0.00055 0.00000 -0.00003 -0.00004 2.13088 A20 1.66731 -0.00207 0.00000 0.00628 0.00628 1.67359 A21 2.16413 -0.00046 0.00000 0.00024 0.00020 2.16433 A22 1.73282 0.00159 0.00000 -0.00286 -0.00286 1.72996 A23 1.97972 -0.00007 0.00000 -0.00158 -0.00159 1.97813 A24 1.42874 0.00044 0.00000 0.00600 0.00600 1.43473 A25 2.14251 0.00013 0.00000 0.00415 0.00406 2.14657 A26 2.12421 0.00005 0.00000 0.00236 0.00227 2.12648 A27 1.94612 0.00000 0.00000 0.00204 0.00194 1.94806 A28 2.23737 0.00029 0.00000 0.00944 0.00944 2.24681 A29 2.13094 -0.00386 0.00000 -0.00253 -0.00253 2.12840 D1 0.02664 0.00009 0.00000 -0.00503 -0.00503 0.02162 D2 -3.12170 -0.00016 0.00000 -0.00992 -0.00992 -3.13162 D3 -3.11137 0.00001 0.00000 -0.01013 -0.01012 -3.12150 D4 0.02346 -0.00024 0.00000 -0.01502 -0.01501 0.00845 D5 -0.01384 0.00021 0.00000 0.01689 0.01689 0.00305 D6 3.12181 0.00013 0.00000 0.02153 0.02153 -3.13985 D7 3.12431 0.00028 0.00000 0.02179 0.02179 -3.13708 D8 -0.02322 0.00020 0.00000 0.02643 0.02643 0.00321 D9 -0.01096 -0.00042 0.00000 -0.01802 -0.01801 -0.02897 D10 -3.02523 -0.00002 0.00000 -0.01248 -0.01248 -3.03771 D11 3.13711 -0.00018 0.00000 -0.01333 -0.01333 3.12379 D12 0.12284 0.00022 0.00000 -0.00779 -0.00779 0.11505 D13 -0.01660 0.00044 0.00000 0.02897 0.02897 0.01237 D14 -3.03203 0.00068 0.00000 0.02677 0.02676 -3.00527 D15 2.99704 0.00027 0.00000 0.02350 0.02351 3.02055 D16 -0.01839 0.00051 0.00000 0.02129 0.02130 0.00291 D17 0.11983 0.00023 0.00000 -0.01914 -0.01914 0.10069 D18 1.94539 0.00091 0.00000 -0.01838 -0.01839 1.92701 D19 -2.87348 0.00005 0.00000 -0.00695 -0.00695 -2.88043 D20 -2.89100 0.00051 0.00000 -0.01339 -0.01339 -2.90439 D21 -1.06543 0.00119 0.00000 -0.01264 -0.01264 -1.07807 D22 0.39889 0.00032 0.00000 -0.00120 -0.00120 0.39769 D23 0.02954 -0.00017 0.00000 -0.01833 -0.01833 0.01121 D24 -3.13350 -0.00001 0.00000 -0.01616 -0.01616 3.13352 D25 3.04653 -0.00049 0.00000 -0.01630 -0.01630 3.03023 D26 -0.11652 -0.00033 0.00000 -0.01413 -0.01413 -0.13064 D27 -0.51221 0.00019 0.00000 0.01453 0.01454 -0.49768 D28 3.05723 -0.00035 0.00000 -0.01074 -0.01076 3.04647 D29 2.75927 0.00048 0.00000 0.01225 0.01227 2.77154 D30 0.04552 -0.00006 0.00000 -0.01301 -0.01302 0.03250 D31 -0.01494 -0.00017 0.00000 -0.00462 -0.00462 -0.01956 D32 3.13283 -0.00008 0.00000 -0.00944 -0.00944 3.12339 D33 -3.13415 -0.00033 0.00000 -0.00687 -0.00688 -3.14103 D34 0.01361 -0.00025 0.00000 -0.01169 -0.01169 0.00192 D35 1.03167 -0.00074 0.00000 -0.04346 -0.04344 0.98823 D36 -3.09033 -0.00035 0.00000 -0.04250 -0.04250 -3.13283 D37 -1.12582 -0.00051 0.00000 -0.04315 -0.04317 -1.16899 D38 1.77456 -0.00028 0.00000 0.04368 0.04368 1.81824 Item Value Threshold Converged? Maximum Force 0.003865 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.107206 0.001800 NO RMS Displacement 0.027554 0.001200 NO Predicted change in Energy=-7.106205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592915 0.226109 -0.142314 2 6 0 -2.497609 1.127323 0.308122 3 6 0 -3.751440 0.710755 0.926454 4 6 0 -4.032446 -0.718198 1.018702 5 6 0 -3.025576 -1.639339 0.496560 6 6 0 -1.866424 -1.192396 -0.042344 7 1 0 -4.602461 2.685787 1.004155 8 1 0 -0.648983 0.532918 -0.587141 9 1 0 -2.314587 2.199897 0.233572 10 6 0 -4.702523 1.638130 1.263319 11 6 0 -5.251811 -1.184858 1.439904 12 1 0 -3.240392 -2.704174 0.576679 13 1 0 -1.108703 -1.881203 -0.416323 14 1 0 -5.890731 -0.635300 2.123371 15 16 0 -6.577760 -0.291109 -0.279157 16 8 0 -7.849678 -0.803952 0.118584 17 8 0 -6.076198 1.070479 -0.185796 18 1 0 -5.494776 -2.239769 1.427866 19 1 0 -5.538275 1.437040 1.923708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354086 0.000000 3 C 2.456904 1.458751 0.000000 4 C 2.861990 2.503317 1.459240 0.000000 5 C 2.437330 2.822884 2.496924 1.461137 0.000000 6 C 1.448088 2.429468 2.848480 2.458115 1.354182 7 H 4.052379 2.709921 2.151982 3.451412 4.631515 8 H 1.087662 2.138277 3.456564 3.948651 3.397249 9 H 2.134933 1.090628 2.182241 3.476024 3.913362 10 C 3.693138 2.456618 1.370424 2.461935 3.760569 11 C 4.228684 3.769978 2.471455 1.371872 2.460198 12 H 3.437687 3.912060 3.470627 2.183308 1.089237 13 H 2.179520 3.391918 3.937684 3.458345 2.136879 14 H 4.934225 4.232640 2.796612 2.163421 3.444376 15 S 5.013474 4.359413 3.231922 2.888853 3.877819 16 O 6.346352 5.693013 4.443259 3.922860 4.910469 17 O 4.562310 3.612961 2.602115 2.971044 4.137030 18 H 4.875504 4.644797 3.463556 2.149651 2.706436 19 H 4.615264 3.457122 2.171355 2.780577 4.220725 6 7 8 9 10 6 C 0.000000 7 H 4.860181 0.000000 8 H 2.180751 4.774626 0.000000 9 H 3.432875 2.462570 2.495321 0.000000 10 C 4.214272 1.083864 4.590956 2.660488 0.000000 11 C 3.695668 3.948850 5.314667 4.641021 2.881347 12 H 2.134584 5.575809 4.306813 5.002474 4.633023 13 H 1.090164 5.922963 2.463432 4.304869 5.303060 14 H 4.603881 3.733885 6.015607 4.939482 2.705552 15 S 4.802612 3.796131 5.993686 4.964136 3.101244 16 O 5.998009 4.848395 7.357668 6.298695 4.144728 17 O 4.781566 2.489398 5.468520 3.949831 2.075848 18 H 4.052585 5.023629 5.935465 5.590220 3.961419 19 H 4.925625 1.811268 5.570186 3.718960 1.083989 11 12 13 14 15 11 C 0.000000 12 H 2.664449 0.000000 13 H 4.593019 2.491472 0.000000 14 H 1.085062 3.700918 5.556088 0.000000 15 S 2.347786 4.206348 5.697175 2.522423 0.000000 16 O 2.939369 5.006617 6.847433 2.808039 1.427929 17 O 2.899837 4.782380 5.782869 2.876861 1.454030 18 H 1.082596 2.454066 4.771503 1.792994 2.807856 19 H 2.681506 4.923861 6.008959 2.111559 2.986577 16 17 18 19 16 O 0.000000 17 O 2.598340 0.000000 18 H 3.053089 3.728229 0.000000 19 H 3.690949 2.207654 3.710347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010940 0.270707 -0.591277 2 6 0 2.130944 1.196951 -0.142694 3 6 0 0.885114 0.815625 0.513396 4 6 0 0.583925 -0.605979 0.646464 5 6 0 1.564117 -1.555509 0.124415 6 6 0 2.717585 -1.140392 -0.450910 7 1 0 0.067122 2.805482 0.562249 8 1 0 3.949212 0.551479 -1.064375 9 1 0 2.329004 2.264335 -0.247259 10 6 0 -0.043425 1.766064 0.848871 11 6 0 -0.632716 -1.042636 1.105974 12 1 0 1.334522 -2.614508 0.235068 13 1 0 3.455729 -1.850112 -0.824936 14 1 0 -1.247255 -0.466650 1.790037 15 16 0 -1.983218 -0.168770 -0.604173 16 8 0 -3.253649 -0.651298 -0.165819 17 8 0 -1.458395 1.186350 -0.555030 18 1 0 -0.892388 -2.093457 1.124909 19 1 0 -0.867004 1.594353 1.532438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119748 0.6912300 0.5921975 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 337.3512549804 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001318 -0.000307 -0.001486 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372709442502E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086006 -0.000169711 -0.000018782 2 6 -0.000137467 0.000042754 0.000050844 3 6 0.000305833 -0.000217603 -0.000134294 4 6 0.000147500 0.000040168 -0.000047456 5 6 -0.000153926 0.000024053 0.000063457 6 6 0.000114552 0.000114285 -0.000057708 7 1 -0.000059354 -0.000023387 -0.000053710 8 1 -0.000014326 0.000000133 -0.000043073 9 1 0.000003376 0.000004954 0.000021419 10 6 -0.000200279 0.000266543 0.000174709 11 6 -0.000162631 -0.000109509 -0.000142577 12 1 -0.000009591 -0.000003608 0.000005712 13 1 0.000019047 0.000002148 0.000028416 14 1 -0.000006139 0.000003254 0.000010757 15 16 0.000005798 -0.000117449 0.000117034 16 8 -0.000054903 0.000010424 -0.000033530 17 8 0.000109480 0.000175973 0.000051036 18 1 0.000043512 -0.000029907 0.000080913 19 1 -0.000036489 -0.000013514 -0.000073167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305833 RMS 0.000103210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000410497 RMS 0.000072923 Search for a saddle point. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07926 0.00546 0.00696 0.01122 0.01204 Eigenvalues --- 0.01778 0.02233 0.02270 0.02596 0.02860 Eigenvalues --- 0.02963 0.03103 0.03398 0.04232 0.05411 Eigenvalues --- 0.06765 0.06878 0.08202 0.09237 0.10159 Eigenvalues --- 0.10214 0.10944 0.11201 0.11252 0.12020 Eigenvalues --- 0.14105 0.14893 0.15495 0.15872 0.17421 Eigenvalues --- 0.23757 0.25549 0.26125 0.26258 0.26488 Eigenvalues --- 0.26693 0.27410 0.27592 0.28162 0.29393 Eigenvalues --- 0.32473 0.43429 0.46851 0.48425 0.50682 Eigenvalues --- 0.52613 0.55506 0.59646 0.61395 0.71451 Eigenvalues --- 1.00379 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 R19 1 -0.74293 -0.29274 -0.24624 0.20018 0.17897 A28 R9 D19 D30 A29 1 -0.15688 0.14595 0.14044 0.12343 -0.11675 RFO step: Lambda0=7.314415472D-07 Lambda=-2.10714657D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152893 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55885 0.00012 0.00000 0.00032 0.00032 2.55918 R2 2.73649 -0.00011 0.00000 -0.00028 -0.00028 2.73621 R3 2.05538 0.00001 0.00000 0.00002 0.00002 2.05540 R4 2.75664 -0.00004 0.00000 -0.00024 -0.00024 2.75641 R5 2.06099 0.00000 0.00000 0.00001 0.00001 2.06100 R6 2.75756 0.00007 0.00000 0.00034 0.00034 2.75790 R7 2.58973 0.00041 0.00000 0.00060 0.00060 2.59033 R8 2.76115 -0.00007 0.00000 -0.00018 -0.00018 2.76096 R9 2.59246 0.00014 0.00000 -0.00001 -0.00001 2.59246 R10 2.55903 0.00011 0.00000 0.00029 0.00029 2.55932 R11 2.05836 0.00001 0.00000 0.00003 0.00003 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04821 -0.00002 0.00000 -0.00019 -0.00019 2.04801 R14 3.92278 -0.00015 0.00000 0.00287 0.00287 3.92566 R15 2.04844 -0.00001 0.00000 -0.00011 -0.00011 2.04833 R16 2.05047 0.00001 0.00000 0.00002 0.00002 2.05049 R17 2.04581 0.00002 0.00000 0.00000 0.00000 2.04581 R18 2.69840 0.00004 0.00000 0.00000 0.00000 2.69840 R19 2.74772 0.00011 0.00000 0.00003 0.00003 2.74775 A1 2.09763 -0.00002 0.00000 -0.00002 -0.00002 2.09761 A2 2.12720 0.00001 0.00000 -0.00010 -0.00010 2.12710 A3 2.05835 0.00001 0.00000 0.00012 0.00012 2.05848 A4 2.12376 0.00004 0.00000 0.00005 0.00005 2.12381 A5 2.11727 -0.00001 0.00000 -0.00004 -0.00004 2.11722 A6 2.04210 -0.00003 0.00000 -0.00001 0.00000 2.04210 A7 2.06230 -0.00004 0.00000 0.00002 0.00002 2.06232 A8 2.10304 -0.00010 0.00000 0.00006 0.00006 2.10309 A9 2.11003 0.00014 0.00000 -0.00004 -0.00004 2.10999 A10 2.05110 0.00000 0.00000 -0.00014 -0.00014 2.05097 A11 2.12195 0.00015 0.00000 0.00048 0.00048 2.12244 A12 2.10338 -0.00015 0.00000 -0.00029 -0.00029 2.10310 A13 2.12233 0.00004 0.00000 0.00014 0.00014 2.12247 A14 2.04218 -0.00003 0.00000 -0.00007 -0.00007 2.04211 A15 2.11851 -0.00001 0.00000 -0.00008 -0.00008 2.11843 A16 2.10883 -0.00002 0.00000 -0.00005 -0.00005 2.10878 A17 2.05327 0.00000 0.00000 0.00010 0.00010 2.05336 A18 2.12108 0.00002 0.00000 -0.00005 -0.00005 2.12104 A19 2.13088 -0.00004 0.00000 0.00041 0.00041 2.13128 A20 1.67359 0.00007 0.00000 -0.00093 -0.00093 1.67266 A21 2.16433 0.00006 0.00000 -0.00005 -0.00005 2.16428 A22 1.72996 -0.00004 0.00000 -0.00058 -0.00058 1.72938 A23 1.97813 -0.00001 0.00000 0.00008 0.00008 1.97821 A24 1.43473 -0.00010 0.00000 -0.00141 -0.00141 1.43333 A25 2.14657 0.00000 0.00000 0.00002 0.00002 2.14659 A26 2.12648 -0.00003 0.00000 -0.00013 -0.00013 2.12636 A27 1.94806 0.00000 0.00000 -0.00010 -0.00010 1.94796 A28 2.24681 -0.00004 0.00000 -0.00070 -0.00070 2.24612 A29 2.12840 -0.00008 0.00000 -0.00016 -0.00016 2.12824 D1 0.02162 -0.00001 0.00000 -0.00127 -0.00127 0.02034 D2 -3.13162 -0.00003 0.00000 -0.00108 -0.00108 -3.13270 D3 -3.12150 -0.00001 0.00000 -0.00160 -0.00160 -3.12310 D4 0.00845 -0.00003 0.00000 -0.00141 -0.00141 0.00704 D5 0.00305 0.00002 0.00000 0.00164 0.00164 0.00469 D6 -3.13985 0.00002 0.00000 0.00219 0.00219 -3.13766 D7 -3.13708 0.00002 0.00000 0.00196 0.00196 -3.13512 D8 0.00321 0.00002 0.00000 0.00251 0.00251 0.00572 D9 -0.02897 -0.00002 0.00000 -0.00043 -0.00043 -0.02941 D10 -3.03771 -0.00003 0.00000 -0.00074 -0.00074 -3.03844 D11 3.12379 0.00000 0.00000 -0.00062 -0.00062 3.12317 D12 0.11505 -0.00002 0.00000 -0.00092 -0.00092 0.11413 D13 0.01237 0.00003 0.00000 0.00175 0.00175 0.01412 D14 -3.00527 0.00004 0.00000 0.00120 0.00120 -3.00406 D15 3.02055 0.00003 0.00000 0.00206 0.00206 3.02261 D16 0.00291 0.00004 0.00000 0.00152 0.00152 0.00443 D17 0.10069 0.00006 0.00000 0.00029 0.00029 0.10098 D18 1.92701 0.00005 0.00000 -0.00092 -0.00092 1.92608 D19 -2.88043 -0.00002 0.00000 -0.00324 -0.00324 -2.88367 D20 -2.90439 0.00006 0.00000 -0.00002 -0.00002 -2.90441 D21 -1.07807 0.00005 0.00000 -0.00124 -0.00124 -1.07930 D22 0.39769 -0.00003 0.00000 -0.00356 -0.00356 0.39413 D23 0.01121 -0.00002 0.00000 -0.00144 -0.00144 0.00977 D24 3.13352 -0.00002 0.00000 -0.00171 -0.00171 3.13181 D25 3.03023 -0.00001 0.00000 -0.00084 -0.00084 3.02939 D26 -0.13064 -0.00001 0.00000 -0.00111 -0.00111 -0.13175 D27 -0.49768 0.00000 0.00000 0.00078 0.00078 -0.49690 D28 3.04647 0.00008 0.00000 0.00144 0.00144 3.04791 D29 2.77154 0.00000 0.00000 0.00020 0.00020 2.77174 D30 0.03250 0.00008 0.00000 0.00086 0.00086 0.03337 D31 -0.01956 0.00000 0.00000 -0.00024 -0.00024 -0.01979 D32 3.12339 0.00000 0.00000 -0.00080 -0.00080 3.12259 D33 -3.14103 -0.00001 0.00000 0.00004 0.00004 -3.14099 D34 0.00192 -0.00001 0.00000 -0.00053 -0.00053 0.00139 D35 0.98823 0.00010 0.00000 0.00062 0.00062 0.98885 D36 -3.13283 0.00007 0.00000 0.00067 0.00067 -3.13216 D37 -1.16899 0.00005 0.00000 0.00063 0.00063 -1.16836 D38 1.81824 0.00011 0.00000 0.00082 0.00082 1.81906 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006226 0.001800 NO RMS Displacement 0.001529 0.001200 NO Predicted change in Energy=-6.877709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593378 0.225938 -0.143589 2 6 0 -2.497926 1.127225 0.307508 3 6 0 -3.751193 0.710707 0.926723 4 6 0 -4.032403 -0.718398 1.018807 5 6 0 -3.025089 -1.639412 0.497570 6 6 0 -1.866028 -1.192461 -0.041905 7 1 0 -4.602421 2.686049 1.006429 8 1 0 -0.650450 0.532926 -0.590436 9 1 0 -2.315070 2.199807 0.232587 10 6 0 -4.701963 1.638326 1.265094 11 6 0 -5.251738 -1.185586 1.439498 12 1 0 -3.239242 -2.704296 0.579007 13 1 0 -1.107723 -1.881370 -0.414506 14 1 0 -5.891418 -0.636094 2.122327 15 16 0 -6.577947 -0.290177 -0.279957 16 8 0 -7.850740 -0.801798 0.116560 17 8 0 -6.076146 1.071295 -0.185960 18 1 0 -5.493722 -2.240730 1.428331 19 1 0 -5.538688 1.436190 1.923831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.456977 1.458627 0.000000 4 C 2.862128 2.503375 1.459417 0.000000 5 C 2.437296 2.822818 2.496889 1.461039 0.000000 6 C 1.447941 2.429471 2.848532 2.458257 1.354334 7 H 4.053273 2.710594 2.152421 3.451859 4.632118 8 H 1.087670 2.138379 3.456586 3.948807 3.397310 9 H 2.135066 1.090634 2.182131 3.476104 3.913304 10 C 3.693579 2.456822 1.370742 2.462339 3.760925 11 C 4.228730 3.770143 2.471943 1.371869 2.459909 12 H 3.437628 3.912009 3.470626 2.183191 1.089253 13 H 2.179450 3.391992 3.937726 3.458416 2.136988 14 H 4.934634 4.233042 2.797124 2.163438 3.444171 15 S 5.013072 4.358981 3.232396 2.889628 3.879147 16 O 6.346534 5.692996 4.444133 3.924372 4.912603 17 O 4.561976 3.612519 2.602593 2.971758 4.138126 18 H 4.875250 4.644799 3.463957 2.149571 2.705928 19 H 4.615669 3.457483 2.171563 2.780326 4.220394 6 7 8 9 10 6 C 0.000000 7 H 4.861038 0.000000 8 H 2.180705 4.775352 0.000000 9 H 3.432852 2.463176 2.495360 0.000000 10 C 4.214751 1.083762 4.591259 2.660562 0.000000 11 C 3.695623 3.949522 5.314674 4.641287 2.882212 12 H 2.134688 5.576448 4.306860 5.002433 4.633426 13 H 1.090162 5.923958 2.463508 4.304930 5.303571 14 H 4.604042 3.734083 6.016097 4.940012 2.706037 15 S 4.803432 3.796764 5.992421 4.963350 3.102518 16 O 5.999542 4.848559 7.357003 6.298153 4.145857 17 O 4.782304 2.490198 5.467322 3.948976 2.077368 18 H 4.052237 5.024497 5.935138 5.590349 3.962398 19 H 4.925683 1.811179 5.570663 3.719560 1.083929 11 12 13 14 15 11 C 0.000000 12 H 2.664032 0.000000 13 H 4.592854 2.491515 0.000000 14 H 1.085074 3.700450 5.556074 0.000000 15 S 2.348853 4.208650 5.698538 2.522290 0.000000 16 O 2.941474 5.009917 6.849509 2.808826 1.427930 17 O 2.900909 4.784170 5.784089 2.877062 1.454045 18 H 1.082594 2.453350 4.770972 1.792944 2.810418 19 H 2.681535 4.923376 6.008949 2.111441 2.986149 16 17 18 19 16 O 0.000000 17 O 2.597918 0.000000 18 H 3.057254 3.730236 0.000000 19 H 3.690583 2.207539 3.710429 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010245 0.271588 -0.592946 2 6 0 2.130126 1.197451 -0.143303 3 6 0 0.885197 0.815521 0.513868 4 6 0 0.584430 -0.606391 0.646549 5 6 0 1.565366 -1.555254 0.124957 6 6 0 2.718419 -1.139531 -0.451121 7 1 0 0.066221 2.805382 0.565341 8 1 0 3.947240 0.553005 -1.068207 9 1 0 2.327537 2.264943 -0.248054 10 6 0 -0.043313 1.765770 0.851258 11 6 0 -0.631908 -1.044201 1.105753 12 1 0 1.336937 -2.614403 0.236741 13 1 0 3.457388 -1.848938 -0.824106 14 1 0 -1.247303 -0.468690 1.789466 15 16 0 -1.983426 -0.168885 -0.604315 16 8 0 -3.254433 -0.650838 -0.166999 17 8 0 -1.458912 1.186341 -0.554374 18 1 0 -0.890134 -2.095364 1.125379 19 1 0 -0.867684 1.592497 1.533380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111348 0.6910187 0.5920986 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 337.3251253320 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 -0.000046 -0.000113 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372764344849E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034884 0.000059686 0.000024157 2 6 0.000042600 -0.000043895 -0.000032861 3 6 -0.000140084 0.000069074 0.000079896 4 6 0.000026406 0.000076076 -0.000015186 5 6 0.000062067 0.000009752 -0.000034452 6 6 -0.000054141 -0.000030616 0.000035209 7 1 0.000000648 -0.000008073 -0.000024911 8 1 -0.000004258 -0.000000683 -0.000005456 9 1 0.000003054 -0.000000324 0.000005619 10 6 0.000100692 -0.000136193 -0.000061517 11 6 -0.000024916 -0.000010934 -0.000029577 12 1 -0.000000900 0.000001003 -0.000007395 13 1 0.000001234 0.000000666 0.000003234 14 1 -0.000011156 0.000003337 -0.000014774 15 16 0.000001213 0.000019920 0.000079775 16 8 -0.000016053 -0.000019521 -0.000020023 17 8 0.000037976 0.000018585 0.000010081 18 1 0.000005222 -0.000004391 0.000014505 19 1 0.000005281 -0.000003468 -0.000006322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140084 RMS 0.000042557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182787 RMS 0.000031560 Search for a saddle point. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07501 0.00244 0.00538 0.01061 0.01205 Eigenvalues --- 0.01787 0.02213 0.02263 0.02616 0.02840 Eigenvalues --- 0.02959 0.03120 0.03360 0.04268 0.05472 Eigenvalues --- 0.06661 0.06840 0.08152 0.09187 0.10100 Eigenvalues --- 0.10266 0.10944 0.11202 0.11252 0.12018 Eigenvalues --- 0.13959 0.14941 0.15499 0.15884 0.17455 Eigenvalues --- 0.23936 0.25564 0.26194 0.26281 0.26557 Eigenvalues --- 0.26711 0.27416 0.27604 0.28163 0.29587 Eigenvalues --- 0.33056 0.43470 0.47015 0.48458 0.50759 Eigenvalues --- 0.52905 0.55527 0.59660 0.61958 0.71690 Eigenvalues --- 1.00817 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 R19 1 0.74490 0.28844 0.25277 -0.19305 -0.17863 A28 R9 R7 D19 A29 1 0.17694 -0.13986 -0.13575 -0.13075 0.11183 RFO step: Lambda0=2.483593337D-08 Lambda=-4.86494486D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145535 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00007 0.00000 -0.00045 -0.00045 2.55872 R2 2.73621 0.00001 0.00000 0.00034 0.00034 2.73655 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75641 0.00001 0.00000 0.00040 0.00040 2.75680 R5 2.06100 0.00000 0.00000 0.00003 0.00003 2.06103 R6 2.75790 -0.00006 0.00000 -0.00017 -0.00017 2.75773 R7 2.59033 -0.00018 0.00000 -0.00110 -0.00110 2.58923 R8 2.76096 0.00002 0.00000 0.00031 0.00031 2.76128 R9 2.59246 0.00002 0.00000 0.00004 0.00004 2.59250 R10 2.55932 -0.00007 0.00000 -0.00042 -0.00042 2.55890 R11 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04801 0.00000 0.00000 0.00010 0.00010 2.04811 R14 3.92566 -0.00007 0.00000 0.00064 0.00064 3.92630 R15 2.04833 -0.00001 0.00000 -0.00003 -0.00003 2.04829 R16 2.05049 0.00000 0.00000 0.00001 0.00001 2.05050 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.69840 0.00002 0.00000 -0.00007 -0.00007 2.69833 R19 2.74775 0.00000 0.00000 -0.00026 -0.00026 2.74749 A1 2.09761 0.00000 0.00000 0.00001 0.00001 2.09762 A2 2.12710 0.00000 0.00000 0.00014 0.00014 2.12724 A3 2.05848 0.00000 0.00000 -0.00015 -0.00015 2.05833 A4 2.12381 0.00001 0.00000 0.00010 0.00010 2.12391 A5 2.11722 -0.00001 0.00000 0.00008 0.00008 2.11731 A6 2.04210 0.00000 0.00000 -0.00018 -0.00018 2.04192 A7 2.06232 -0.00001 0.00000 -0.00018 -0.00018 2.06214 A8 2.10309 -0.00003 0.00000 -0.00005 -0.00005 2.10304 A9 2.10999 0.00004 0.00000 0.00017 0.00017 2.11016 A10 2.05097 0.00000 0.00000 0.00006 0.00006 2.05102 A11 2.12244 0.00001 0.00000 0.00006 0.00006 2.12250 A12 2.10310 -0.00001 0.00000 -0.00005 -0.00005 2.10305 A13 2.12247 0.00000 0.00000 0.00001 0.00001 2.12248 A14 2.04211 0.00000 0.00000 -0.00014 -0.00014 2.04197 A15 2.11843 0.00000 0.00000 0.00013 0.00013 2.11856 A16 2.10878 0.00000 0.00000 -0.00002 -0.00002 2.10876 A17 2.05336 0.00000 0.00000 -0.00013 -0.00013 2.05324 A18 2.12104 0.00000 0.00000 0.00015 0.00015 2.12119 A19 2.13128 -0.00003 0.00000 -0.00005 -0.00005 2.13124 A20 1.67266 0.00002 0.00000 -0.00040 -0.00040 1.67226 A21 2.16428 0.00002 0.00000 0.00023 0.00023 2.16450 A22 1.72938 0.00002 0.00000 -0.00043 -0.00043 1.72895 A23 1.97821 0.00001 0.00000 -0.00004 -0.00004 1.97816 A24 1.43333 -0.00004 0.00000 -0.00006 -0.00006 1.43327 A25 2.14659 0.00001 0.00000 0.00007 0.00007 2.14666 A26 2.12636 0.00000 0.00000 -0.00001 -0.00001 2.12635 A27 1.94796 0.00000 0.00000 0.00003 0.00003 1.94800 A28 2.24612 0.00005 0.00000 0.00101 0.00101 2.24712 A29 2.12824 -0.00009 0.00000 -0.00031 -0.00031 2.12793 D1 0.02034 0.00000 0.00000 -0.00134 -0.00134 0.01901 D2 -3.13270 -0.00001 0.00000 -0.00157 -0.00157 -3.13427 D3 -3.12310 0.00000 0.00000 -0.00194 -0.00194 -3.12504 D4 0.00704 -0.00001 0.00000 -0.00217 -0.00217 0.00487 D5 0.00469 0.00001 0.00000 0.00229 0.00229 0.00699 D6 -3.13766 0.00000 0.00000 0.00301 0.00301 -3.13465 D7 -3.13512 0.00001 0.00000 0.00287 0.00287 -3.13224 D8 0.00572 0.00000 0.00000 0.00359 0.00359 0.00931 D9 -0.02941 -0.00002 0.00000 -0.00084 -0.00084 -0.03025 D10 -3.03844 -0.00001 0.00000 -0.00035 -0.00035 -3.03879 D11 3.12317 0.00000 0.00000 -0.00062 -0.00062 3.12255 D12 0.11413 0.00000 0.00000 -0.00013 -0.00013 0.11400 D13 0.01412 0.00002 0.00000 0.00207 0.00207 0.01619 D14 -3.00406 0.00003 0.00000 0.00139 0.00139 -3.00267 D15 3.02261 0.00001 0.00000 0.00156 0.00156 3.02417 D16 0.00443 0.00002 0.00000 0.00088 0.00088 0.00531 D17 0.10098 0.00003 0.00000 -0.00044 -0.00044 0.10054 D18 1.92608 0.00005 0.00000 -0.00125 -0.00125 1.92484 D19 -2.88367 0.00001 0.00000 -0.00157 -0.00157 -2.88524 D20 -2.90441 0.00003 0.00000 0.00009 0.00009 -2.90432 D21 -1.07930 0.00006 0.00000 -0.00072 -0.00072 -1.08002 D22 0.39413 0.00002 0.00000 -0.00104 -0.00104 0.39309 D23 0.00977 0.00000 0.00000 -0.00120 -0.00120 0.00857 D24 3.13181 0.00000 0.00000 -0.00138 -0.00138 3.13043 D25 3.02939 -0.00002 0.00000 -0.00052 -0.00052 3.02887 D26 -0.13175 -0.00001 0.00000 -0.00071 -0.00071 -0.13246 D27 -0.49690 0.00001 0.00000 0.00056 0.00056 -0.49634 D28 3.04791 0.00001 0.00000 0.00026 0.00026 3.04817 D29 2.77174 0.00002 0.00000 -0.00014 -0.00014 2.77160 D30 0.03337 0.00002 0.00000 -0.00045 -0.00045 0.03292 D31 -0.01979 -0.00001 0.00000 -0.00097 -0.00097 -0.02077 D32 3.12259 0.00000 0.00000 -0.00172 -0.00172 3.12087 D33 -3.14099 -0.00001 0.00000 -0.00077 -0.00077 3.14143 D34 0.00139 -0.00001 0.00000 -0.00152 -0.00152 -0.00013 D35 0.98885 0.00004 0.00000 0.00167 0.00167 0.99052 D36 -3.13216 0.00002 0.00000 0.00142 0.00142 -3.13074 D37 -1.16836 0.00002 0.00000 0.00140 0.00140 -1.16696 D38 1.81906 0.00004 0.00000 -0.00120 -0.00120 1.81786 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006189 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-2.308352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594024 0.226143 -0.144571 2 6 0 -2.498324 1.127142 0.306879 3 6 0 -3.751316 0.710520 0.927077 4 6 0 -4.032515 -0.718533 1.018553 5 6 0 -3.024470 -1.639543 0.498258 6 6 0 -1.865584 -1.192509 -0.040967 7 1 0 -4.601722 2.685622 1.007722 8 1 0 -0.652193 0.533156 -0.593711 9 1 0 -2.315739 2.199780 0.231895 10 6 0 -4.701377 1.637779 1.266071 11 6 0 -5.252033 -1.185983 1.438494 12 1 0 -3.238235 -2.704445 0.580538 13 1 0 -1.106054 -1.881230 -0.411414 14 1 0 -5.892375 -0.636608 2.120801 15 16 0 -6.578488 -0.288917 -0.279750 16 8 0 -7.851224 -0.800493 0.116875 17 8 0 -6.075322 1.071933 -0.186156 18 1 0 -5.493823 -2.241165 1.427061 19 1 0 -5.538469 1.435489 1.924265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354017 0.000000 3 C 2.457023 1.458838 0.000000 4 C 2.862081 2.503345 1.459327 0.000000 5 C 2.437250 2.822765 2.496996 1.461205 0.000000 6 C 1.448120 2.429431 2.848616 2.458216 1.354112 7 H 4.052538 2.710042 2.151911 3.451433 4.631882 8 H 1.087672 2.138242 3.456706 3.948759 3.397163 9 H 2.134910 1.090648 2.182213 3.476018 3.913266 10 C 3.693003 2.456470 1.370161 2.461879 3.760637 11 C 4.228619 3.770147 2.471927 1.371891 2.460040 12 H 3.437667 3.911958 3.470638 2.183250 1.089257 13 H 2.179528 3.391852 3.937784 3.458445 2.136876 14 H 4.934781 4.233286 2.797117 2.163502 3.444328 15 S 5.012827 4.358565 3.232368 2.890007 3.880789 16 O 6.346250 5.692576 4.443966 3.924574 4.913960 17 O 4.560605 3.611239 2.602097 2.971558 4.138625 18 H 4.875046 4.644709 3.463923 2.149584 2.705981 19 H 4.615327 3.457383 2.171147 2.779933 4.220131 6 7 8 9 10 6 C 0.000000 7 H 4.860669 0.000000 8 H 2.180771 4.774566 0.000000 9 H 3.432888 2.462452 2.495325 0.000000 10 C 4.214333 1.083814 4.590738 2.660194 0.000000 11 C 3.695522 3.949404 5.314492 4.641238 2.882114 12 H 2.134570 5.576236 4.306800 5.002396 4.633103 13 H 1.090162 5.923663 2.463429 4.304861 5.303181 14 H 4.604053 3.733891 6.016347 4.940180 2.705896 15 S 4.804681 3.796455 5.991273 4.962501 3.102461 16 O 6.000540 4.848286 7.355923 6.297338 4.145764 17 O 4.782329 2.490147 5.465045 3.947311 2.077707 18 H 4.052025 5.024433 5.934793 5.590227 3.962335 19 H 4.925302 1.811182 5.570467 3.719441 1.083911 11 12 13 14 15 11 C 0.000000 12 H 2.664057 0.000000 13 H 4.592893 2.491555 0.000000 14 H 1.085077 3.700381 5.556083 0.000000 15 S 2.348739 4.210958 5.700906 2.520771 0.000000 16 O 2.941270 5.011954 6.851598 2.807074 1.427894 17 O 2.900944 4.785177 5.784941 2.876566 1.453908 18 H 1.082591 2.453347 4.770961 1.792965 2.810868 19 H 2.681442 4.922980 6.008521 2.111270 2.985447 16 17 18 19 16 O 0.000000 17 O 2.598391 0.000000 18 H 3.057689 3.730581 0.000000 19 H 3.689866 2.207772 3.710390 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009560 0.272733 -0.593770 2 6 0 2.129392 1.197808 -0.143322 3 6 0 0.884867 0.815069 0.514612 4 6 0 0.584545 -0.606968 0.645962 5 6 0 1.566543 -1.555243 0.124834 6 6 0 2.719307 -1.138774 -0.450760 7 1 0 0.066101 2.804414 0.567998 8 1 0 3.945326 0.554675 -1.071139 9 1 0 2.326196 2.265473 -0.247589 10 6 0 -0.043231 1.764497 0.853079 11 6 0 -0.631867 -1.045669 1.104183 12 1 0 1.338853 -2.614524 0.236916 13 1 0 3.459784 -1.847542 -0.821968 14 1 0 -1.248132 -0.470816 1.787671 15 16 0 -1.983823 -0.168230 -0.604292 16 8 0 -3.254626 -0.650759 -0.167136 17 8 0 -1.458393 1.186484 -0.554076 18 1 0 -0.889575 -2.096971 1.123006 19 1 0 -0.867942 1.590459 1.534567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113935 0.6909690 0.5920781 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 337.3302562122 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 -0.000008 -0.000071 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372714852773E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079712 -0.000139012 -0.000060542 2 6 -0.000102467 0.000088935 0.000078994 3 6 0.000298302 -0.000192658 -0.000097470 4 6 -0.000010231 -0.000129021 0.000025181 5 6 -0.000159635 -0.000016675 0.000068023 6 6 0.000134848 0.000086892 -0.000034555 7 1 -0.000009220 0.000004761 0.000010079 8 1 0.000024337 -0.000001590 0.000041373 9 1 -0.000013735 0.000001617 -0.000022526 10 6 -0.000236097 0.000277087 0.000042880 11 6 0.000073417 0.000013087 -0.000010874 12 1 0.000001333 -0.000002586 0.000003205 13 1 -0.000019128 0.000001292 -0.000045697 14 1 0.000006535 -0.000005029 0.000023243 15 16 0.000001243 -0.000026671 -0.000034720 16 8 -0.000009287 0.000021048 -0.000017452 17 8 -0.000060593 0.000007269 0.000005786 18 1 0.000000923 -0.000001351 0.000002620 19 1 -0.000000257 0.000012605 0.000022454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298302 RMS 0.000085616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425439 RMS 0.000061834 Search for a saddle point. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08348 0.00129 0.00592 0.00904 0.01215 Eigenvalues --- 0.01738 0.02129 0.02249 0.02549 0.02835 Eigenvalues --- 0.02964 0.03134 0.03341 0.04189 0.05494 Eigenvalues --- 0.06411 0.06875 0.08125 0.09129 0.10062 Eigenvalues --- 0.10347 0.10944 0.11213 0.11252 0.12016 Eigenvalues --- 0.13830 0.14971 0.15502 0.15890 0.17491 Eigenvalues --- 0.24100 0.25575 0.26225 0.26305 0.26620 Eigenvalues --- 0.26745 0.27418 0.27621 0.28163 0.29783 Eigenvalues --- 0.33736 0.43534 0.47165 0.48494 0.50818 Eigenvalues --- 0.53213 0.55559 0.59620 0.62461 0.71851 Eigenvalues --- 1.01148 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 R19 1 0.75463 0.28308 0.25074 -0.19737 -0.17857 A28 D19 R9 D21 A29 1 0.16158 -0.14986 -0.14688 -0.12013 0.11551 RFO step: Lambda0=2.789208122D-08 Lambda=-1.41996139D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365830 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00014 0.00000 -0.00004 -0.00004 2.55868 R2 2.73655 -0.00005 0.00000 0.00003 0.00003 2.73658 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75680 -0.00002 0.00000 0.00005 0.00005 2.75685 R5 2.06103 0.00000 0.00000 -0.00001 -0.00001 2.06102 R6 2.75773 0.00010 0.00000 -0.00007 -0.00007 2.75766 R7 2.58923 0.00043 0.00000 -0.00016 -0.00016 2.58907 R8 2.76128 -0.00005 0.00000 0.00007 0.00007 2.76134 R9 2.59250 -0.00007 0.00000 0.00004 0.00004 2.59254 R10 2.55890 0.00013 0.00000 -0.00004 -0.00004 2.55886 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R12 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R13 2.04811 0.00000 0.00000 0.00004 0.00004 2.04815 R14 3.92630 0.00008 0.00000 0.00022 0.00022 3.92652 R15 2.04829 0.00001 0.00000 0.00000 0.00000 2.04830 R16 2.05050 0.00001 0.00000 -0.00001 -0.00001 2.05049 R17 2.04580 0.00000 0.00000 0.00002 0.00002 2.04582 R18 2.69833 0.00000 0.00000 0.00008 0.00008 2.69841 R19 2.74749 0.00001 0.00000 0.00008 0.00008 2.74757 A1 2.09762 -0.00001 0.00000 -0.00003 -0.00003 2.09759 A2 2.12724 0.00001 0.00000 0.00001 0.00002 2.12725 A3 2.05833 0.00000 0.00000 0.00001 0.00002 2.05834 A4 2.12391 0.00001 0.00000 0.00001 0.00001 2.12392 A5 2.11731 0.00000 0.00000 -0.00002 -0.00002 2.11729 A6 2.04192 -0.00001 0.00000 0.00000 0.00001 2.04192 A7 2.06214 -0.00001 0.00000 0.00006 0.00006 2.06220 A8 2.10304 -0.00005 0.00000 -0.00008 -0.00008 2.10296 A9 2.11016 0.00006 0.00000 0.00022 0.00023 2.11039 A10 2.05102 0.00001 0.00000 -0.00002 -0.00002 2.05100 A11 2.12250 0.00002 0.00000 0.00001 0.00001 2.12251 A12 2.10305 -0.00003 0.00000 -0.00009 -0.00009 2.10296 A13 2.12248 0.00001 0.00000 0.00001 0.00000 2.12248 A14 2.04197 0.00000 0.00000 -0.00002 -0.00002 2.04195 A15 2.11856 0.00000 0.00000 0.00001 0.00001 2.11858 A16 2.10876 0.00000 0.00000 0.00004 0.00004 2.10880 A17 2.05324 0.00000 0.00000 -0.00002 -0.00002 2.05322 A18 2.12119 0.00000 0.00000 -0.00002 -0.00002 2.12116 A19 2.13124 0.00000 0.00000 -0.00030 -0.00030 2.13094 A20 1.67226 0.00011 0.00000 0.00090 0.00090 1.67316 A21 2.16450 0.00001 0.00000 0.00040 0.00040 2.16490 A22 1.72895 -0.00008 0.00000 -0.00036 -0.00036 1.72859 A23 1.97816 -0.00001 0.00000 -0.00007 -0.00007 1.97810 A24 1.43327 0.00000 0.00000 -0.00082 -0.00082 1.43245 A25 2.14666 0.00000 0.00000 -0.00019 -0.00019 2.14647 A26 2.12635 0.00000 0.00000 0.00007 0.00007 2.12642 A27 1.94800 0.00000 0.00000 0.00004 0.00004 1.94804 A28 2.24712 -0.00004 0.00000 -0.00035 -0.00035 2.24677 A29 2.12793 0.00017 0.00000 0.00071 0.00071 2.12864 D1 0.01901 0.00001 0.00000 0.00202 0.00202 0.02102 D2 -3.13427 0.00002 0.00000 0.00178 0.00178 -3.13249 D3 -3.12504 0.00001 0.00000 0.00339 0.00339 -3.12165 D4 0.00487 0.00002 0.00000 0.00316 0.00316 0.00802 D5 0.00699 -0.00002 0.00000 -0.00438 -0.00438 0.00260 D6 -3.13465 -0.00003 0.00000 -0.00554 -0.00554 -3.14018 D7 -3.13224 -0.00003 0.00000 -0.00571 -0.00571 -3.13795 D8 0.00931 -0.00003 0.00000 -0.00686 -0.00686 0.00245 D9 -0.03025 0.00002 0.00000 0.00282 0.00282 -0.02743 D10 -3.03879 0.00000 0.00000 0.00105 0.00105 -3.03775 D11 3.12255 0.00001 0.00000 0.00304 0.00304 3.12559 D12 0.11400 -0.00001 0.00000 0.00127 0.00127 0.11527 D13 0.01619 -0.00003 0.00000 -0.00528 -0.00528 0.01091 D14 -3.00267 -0.00004 0.00000 -0.00428 -0.00428 -3.00695 D15 3.02417 -0.00002 0.00000 -0.00353 -0.00353 3.02065 D16 0.00531 -0.00003 0.00000 -0.00253 -0.00253 0.00278 D17 0.10054 -0.00003 0.00000 0.00413 0.00413 0.10467 D18 1.92484 -0.00005 0.00000 0.00422 0.00422 1.92906 D19 -2.88524 0.00002 0.00000 0.00385 0.00385 -2.88139 D20 -2.90432 -0.00004 0.00000 0.00233 0.00233 -2.90199 D21 -1.08002 -0.00007 0.00000 0.00242 0.00242 -1.07760 D22 0.39309 0.00001 0.00000 0.00204 0.00204 0.39513 D23 0.00857 0.00002 0.00000 0.00313 0.00313 0.01170 D24 3.13043 0.00001 0.00000 0.00326 0.00326 3.13369 D25 3.02887 0.00002 0.00000 0.00215 0.00215 3.03102 D26 -0.13246 0.00002 0.00000 0.00228 0.00228 -0.13018 D27 -0.49634 -0.00002 0.00000 0.00011 0.00011 -0.49622 D28 3.04817 0.00001 0.00000 0.00034 0.00034 3.04851 D29 2.77160 -0.00002 0.00000 0.00113 0.00113 2.77273 D30 0.03292 0.00000 0.00000 0.00136 0.00136 0.03428 D31 -0.02077 0.00001 0.00000 0.00169 0.00169 -0.01908 D32 3.12087 0.00001 0.00000 0.00289 0.00289 3.12376 D33 3.14143 0.00002 0.00000 0.00155 0.00155 -3.14021 D34 -0.00013 0.00002 0.00000 0.00275 0.00275 0.00262 D35 0.99052 -0.00001 0.00000 -0.00289 -0.00289 0.98763 D36 -3.13074 0.00000 0.00000 -0.00305 -0.00305 -3.13379 D37 -1.16696 0.00000 0.00000 -0.00318 -0.00318 -1.17014 D38 1.81786 0.00005 0.00000 0.00105 0.00105 1.81891 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014603 0.001800 NO RMS Displacement 0.003657 0.001200 NO Predicted change in Energy=-6.960203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592536 0.226170 -0.141915 2 6 0 -2.496859 1.127380 0.309003 3 6 0 -3.751465 0.711088 0.926212 4 6 0 -4.032617 -0.717887 1.018468 5 6 0 -3.025912 -1.639058 0.495771 6 6 0 -1.866741 -1.192325 -0.043034 7 1 0 -4.602381 2.685895 1.002341 8 1 0 -0.648195 0.532844 -0.585983 9 1 0 -2.313021 2.199938 0.236028 10 6 0 -4.701703 1.638681 1.263447 11 6 0 -5.251571 -1.185165 1.440308 12 1 0 -3.241015 -2.703862 0.575809 13 1 0 -1.109382 -1.881170 -0.417689 14 1 0 -5.890794 -0.635384 2.123327 15 16 0 -6.578852 -0.291766 -0.279106 16 8 0 -7.850710 -0.804673 0.118777 17 8 0 -6.077517 1.069841 -0.186003 18 1 0 -5.493396 -2.240359 1.429816 19 1 0 -5.538621 1.437954 1.922342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353996 0.000000 3 C 2.457033 1.458863 0.000000 4 C 2.862119 2.503378 1.459290 0.000000 5 C 2.437270 2.822758 2.496977 1.461240 0.000000 6 C 1.448134 2.429406 2.848614 2.458230 1.354090 7 H 4.052004 2.709780 2.151678 3.451177 4.631100 8 H 1.087670 2.138231 3.456702 3.948785 3.397189 9 H 2.134877 1.090643 2.182235 3.476051 3.913256 10 C 3.692851 2.456365 1.370076 2.461931 3.760475 11 C 4.228928 3.770432 2.471921 1.371914 2.460026 12 H 3.437687 3.911952 3.470624 2.183272 1.089258 13 H 2.179534 3.391836 3.937826 3.458479 2.136848 14 H 4.934432 4.232955 2.796927 2.163410 3.444394 15 S 5.015020 4.361481 3.233052 2.889393 3.878017 16 O 6.347860 5.694975 4.444468 3.923622 4.910906 17 O 4.563856 3.615171 2.603123 2.971253 4.137058 18 H 4.875532 4.645118 3.463955 2.149652 2.706008 19 H 4.615318 3.457113 2.171298 2.780771 4.220997 6 7 8 9 10 6 C 0.000000 7 H 4.859745 0.000000 8 H 2.180793 4.774305 0.000000 9 H 3.432855 2.462632 2.495306 0.000000 10 C 4.214083 1.083835 4.590664 2.660150 0.000000 11 C 3.695596 3.949477 5.314931 4.641583 2.882316 12 H 2.134558 5.575368 4.306825 5.002388 4.632940 13 H 1.090168 5.922467 2.463428 4.304827 5.302862 14 H 4.603945 3.734637 6.015810 4.939778 2.706419 15 S 4.803200 3.796711 5.995569 4.967018 3.103189 16 O 5.998695 4.849371 7.359474 6.301384 4.146866 17 O 4.782099 2.489944 5.470457 3.953058 2.077823 18 H 4.052195 5.024403 5.935493 5.590721 3.962501 19 H 4.925827 1.811161 5.570205 3.718705 1.083912 11 12 13 14 15 11 C 0.000000 12 H 2.663858 0.000000 13 H 4.592854 2.491530 0.000000 14 H 1.085072 3.700642 5.556137 0.000000 15 S 2.348663 4.205977 5.697413 2.522535 0.000000 16 O 2.940534 5.006504 6.847784 2.808585 1.427938 17 O 2.900367 4.781939 5.783123 2.876745 1.453952 18 H 1.082600 2.453036 4.770941 1.792995 2.809919 19 H 2.682444 4.924103 6.009200 2.112617 2.986701 16 17 18 19 16 O 0.000000 17 O 2.598251 0.000000 18 H 3.055642 3.729543 0.000000 19 H 3.691610 2.207042 3.711417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011683 0.269772 -0.591134 2 6 0 2.132371 1.196454 -0.142384 3 6 0 0.885659 0.816013 0.512792 4 6 0 0.583898 -0.605469 0.646417 5 6 0 1.563599 -1.555533 0.124128 6 6 0 2.717185 -1.141189 -0.451300 7 1 0 0.068341 2.805872 0.559372 8 1 0 3.950444 0.549960 -1.063627 9 1 0 2.331603 2.263747 -0.245800 10 6 0 -0.041720 1.767072 0.848299 11 6 0 -0.632440 -1.042194 1.106788 12 1 0 1.333399 -2.614387 0.235111 13 1 0 3.454720 -1.851322 -0.825761 14 1 0 -1.247082 -0.465549 1.790218 15 16 0 -1.984098 -0.168891 -0.603938 16 8 0 -3.254593 -0.650932 -0.165207 17 8 0 -1.459094 1.186103 -0.555579 18 1 0 -0.891260 -2.093194 1.127653 19 1 0 -0.866514 1.596213 1.530493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118096 0.6909146 0.5919469 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 337.3247904725 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000709 -0.000007 0.000297 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372681678573E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112289 -0.000163766 -0.000015865 2 6 -0.000152165 0.000092244 0.000018212 3 6 0.000432593 -0.000243336 -0.000051240 4 6 -0.000043155 -0.000150884 0.000006463 5 6 -0.000183942 -0.000008766 0.000102058 6 6 0.000140105 0.000097815 -0.000086657 7 1 0.000002667 0.000024391 0.000054703 8 1 -0.000016339 -0.000001624 -0.000046329 9 1 -0.000004075 0.000002730 -0.000000156 10 6 -0.000335619 0.000345256 0.000065522 11 6 0.000114253 -0.000005886 -0.000039361 12 1 -0.000005985 -0.000003026 -0.000015317 13 1 0.000020283 0.000001166 0.000036153 14 1 -0.000014612 0.000003063 -0.000014095 15 16 -0.000021401 0.000006753 0.000090401 16 8 -0.000001284 0.000020275 -0.000044692 17 8 -0.000028780 0.000004352 -0.000055604 18 1 0.000003324 0.000000331 0.000008812 19 1 -0.000018156 -0.000021090 -0.000013010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432593 RMS 0.000110948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560398 RMS 0.000075443 Search for a saddle point. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06177 0.00490 0.00725 0.01022 0.01136 Eigenvalues --- 0.01704 0.02094 0.02259 0.02610 0.02826 Eigenvalues --- 0.02966 0.03065 0.03308 0.04224 0.05464 Eigenvalues --- 0.06345 0.06902 0.08090 0.09137 0.09945 Eigenvalues --- 0.10371 0.10944 0.11216 0.11251 0.12013 Eigenvalues --- 0.13657 0.14992 0.15504 0.15897 0.17491 Eigenvalues --- 0.24131 0.25575 0.26211 0.26315 0.26641 Eigenvalues --- 0.26756 0.27418 0.27619 0.28163 0.29771 Eigenvalues --- 0.34215 0.43640 0.47328 0.48528 0.50799 Eigenvalues --- 0.53345 0.55586 0.59957 0.62817 0.71984 Eigenvalues --- 1.02163 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 R19 1 0.73911 0.30861 0.26675 -0.20120 -0.18100 A28 D19 R9 D30 D20 1 0.17600 -0.14959 -0.14726 -0.11291 -0.10894 RFO step: Lambda0=1.052744400D-08 Lambda=-2.10229143D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192737 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55868 0.00016 0.00000 0.00049 0.00049 2.55918 R2 2.73658 -0.00007 0.00000 -0.00036 -0.00036 2.73622 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75685 -0.00002 0.00000 -0.00044 -0.00044 2.75641 R5 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R6 2.75766 0.00013 0.00000 0.00025 0.00025 2.75791 R7 2.58907 0.00056 0.00000 0.00124 0.00124 2.59031 R8 2.76134 -0.00006 0.00000 -0.00036 -0.00036 2.76098 R9 2.59254 -0.00010 0.00000 -0.00014 -0.00014 2.59241 R10 2.55886 0.00015 0.00000 0.00047 0.00047 2.55933 R11 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R12 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06010 R13 2.04815 0.00001 0.00000 -0.00010 -0.00010 2.04805 R14 3.92652 0.00003 0.00000 -0.00075 -0.00075 3.92577 R15 2.04830 0.00001 0.00000 0.00000 0.00000 2.04830 R16 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R17 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 R18 2.69841 -0.00002 0.00000 -0.00008 -0.00008 2.69833 R19 2.74757 -0.00002 0.00000 0.00010 0.00010 2.74767 A1 2.09759 0.00000 0.00000 0.00001 0.00001 2.09760 A2 2.12725 0.00001 0.00000 -0.00013 -0.00013 2.12712 A3 2.05834 0.00000 0.00000 0.00012 0.00012 2.05846 A4 2.12392 0.00002 0.00000 -0.00009 -0.00009 2.12382 A5 2.11729 -0.00001 0.00000 -0.00005 -0.00005 2.11724 A6 2.04192 -0.00001 0.00000 0.00015 0.00015 2.04207 A7 2.06220 -0.00003 0.00000 0.00011 0.00011 2.06231 A8 2.10296 -0.00007 0.00000 0.00017 0.00017 2.10314 A9 2.11039 0.00011 0.00000 -0.00041 -0.00041 2.10998 A10 2.05100 0.00002 0.00000 -0.00003 -0.00003 2.05097 A11 2.12251 0.00005 0.00000 0.00000 0.00000 2.12251 A12 2.10296 -0.00006 0.00000 0.00012 0.00012 2.10307 A13 2.12248 0.00001 0.00000 -0.00002 -0.00002 2.12246 A14 2.04195 -0.00001 0.00000 0.00017 0.00017 2.04213 A15 2.11858 -0.00001 0.00000 -0.00016 -0.00015 2.11842 A16 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A17 2.05322 0.00000 0.00000 0.00013 0.00013 2.05335 A18 2.12116 0.00001 0.00000 -0.00011 -0.00011 2.12106 A19 2.13094 -0.00002 0.00000 0.00032 0.00032 2.13126 A20 1.67316 0.00014 0.00000 -0.00030 -0.00030 1.67285 A21 2.16490 0.00002 0.00000 -0.00047 -0.00047 2.16443 A22 1.72859 -0.00005 0.00000 0.00051 0.00051 1.72910 A23 1.97810 -0.00001 0.00000 0.00002 0.00002 1.97812 A24 1.43245 -0.00006 0.00000 0.00065 0.00065 1.43310 A25 2.14647 0.00001 0.00000 0.00016 0.00016 2.14663 A26 2.12642 0.00000 0.00000 -0.00002 -0.00002 2.12640 A27 1.94804 0.00000 0.00000 -0.00008 -0.00008 1.94796 A28 2.24677 -0.00001 0.00000 -0.00015 -0.00015 2.24662 A29 2.12864 0.00003 0.00000 -0.00051 -0.00051 2.12813 D1 0.02102 -0.00001 0.00000 -0.00061 -0.00061 0.02041 D2 -3.13249 -0.00001 0.00000 -0.00034 -0.00034 -3.13283 D3 -3.12165 -0.00002 0.00000 -0.00173 -0.00173 -3.12338 D4 0.00802 -0.00002 0.00000 -0.00146 -0.00146 0.00656 D5 0.00260 0.00002 0.00000 0.00235 0.00235 0.00495 D6 -3.14018 0.00002 0.00000 0.00280 0.00280 -3.13738 D7 -3.13795 0.00003 0.00000 0.00342 0.00342 -3.13453 D8 0.00245 0.00003 0.00000 0.00388 0.00388 0.00633 D9 -0.02743 -0.00001 0.00000 -0.00184 -0.00184 -0.02927 D10 -3.03775 -0.00002 0.00000 -0.00079 -0.00079 -3.03854 D11 3.12559 -0.00001 0.00000 -0.00210 -0.00210 3.12350 D12 0.11527 -0.00002 0.00000 -0.00105 -0.00105 0.11423 D13 0.01091 0.00002 0.00000 0.00258 0.00258 0.01349 D14 -3.00695 0.00002 0.00000 0.00179 0.00179 -3.00516 D15 3.02065 0.00001 0.00000 0.00157 0.00157 3.02222 D16 0.00278 0.00001 0.00000 0.00078 0.00078 0.00356 D17 0.10467 -0.00006 0.00000 -0.00275 -0.00275 0.10192 D18 1.92906 -0.00003 0.00000 -0.00225 -0.00225 1.92682 D19 -2.88139 0.00000 0.00000 -0.00169 -0.00169 -2.88308 D20 -2.90199 -0.00006 0.00000 -0.00171 -0.00171 -2.90370 D21 -1.07760 -0.00002 0.00000 -0.00121 -0.00121 -1.07881 D22 0.39513 0.00000 0.00000 -0.00065 -0.00065 0.39448 D23 0.01170 -0.00001 0.00000 -0.00096 -0.00096 0.01074 D24 3.13369 -0.00001 0.00000 -0.00085 -0.00085 3.13284 D25 3.03102 0.00000 0.00000 -0.00019 -0.00019 3.03083 D26 -0.13018 0.00000 0.00000 -0.00008 -0.00008 -0.13026 D27 -0.49622 0.00002 0.00000 0.00030 0.00030 -0.49592 D28 3.04851 0.00001 0.00000 0.00012 0.00012 3.04863 D29 2.77273 0.00001 0.00000 -0.00050 -0.00050 2.77223 D30 0.03428 0.00000 0.00000 -0.00068 -0.00068 0.03360 D31 -0.01908 -0.00001 0.00000 -0.00151 -0.00151 -0.02059 D32 3.12376 -0.00001 0.00000 -0.00198 -0.00198 3.12178 D33 -3.14021 -0.00001 0.00000 -0.00163 -0.00163 3.14135 D34 0.00262 -0.00002 0.00000 -0.00210 -0.00210 0.00053 D35 0.98763 0.00006 0.00000 0.00133 0.00133 0.98896 D36 -3.13379 0.00006 0.00000 0.00170 0.00170 -3.13209 D37 -1.17014 0.00005 0.00000 0.00176 0.00176 -1.16838 D38 1.81891 0.00010 0.00000 0.00072 0.00072 1.81963 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007238 0.001800 NO RMS Displacement 0.001928 0.001200 NO Predicted change in Energy=-1.045881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593012 0.225936 -0.143129 2 6 0 -2.497649 1.127239 0.307759 3 6 0 -3.751192 0.710761 0.926445 4 6 0 -4.032490 -0.718341 1.018379 5 6 0 -3.025344 -1.639363 0.496805 6 6 0 -1.865871 -1.192454 -0.041827 7 1 0 -4.602625 2.686031 1.005556 8 1 0 -0.649994 0.532884 -0.589813 9 1 0 -2.314600 2.199817 0.233232 10 6 0 -4.701980 1.638389 1.264705 11 6 0 -5.251539 -1.185587 1.439746 12 1 0 -3.239987 -2.704224 0.577233 13 1 0 -1.107367 -1.881369 -0.414002 14 1 0 -5.891172 -0.635885 2.122446 15 16 0 -6.578523 -0.290311 -0.279277 16 8 0 -7.851240 -0.802237 0.116961 17 8 0 -6.076632 1.071129 -0.185896 18 1 0 -5.493367 -2.240767 1.429099 19 1 0 -5.538703 1.436493 1.923495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.456988 1.458629 0.000000 4 C 2.862135 2.503375 1.459422 0.000000 5 C 2.437300 2.822815 2.496904 1.461048 0.000000 6 C 1.447945 2.429470 2.848546 2.458262 1.354337 7 H 4.053309 2.710660 2.152414 3.451807 4.632027 8 H 1.087670 2.138392 3.456604 3.948813 3.397305 9 H 2.135075 1.090635 2.182116 3.476097 3.913301 10 C 3.693603 2.456847 1.370734 2.462331 3.760909 11 C 4.228796 3.770209 2.471974 1.371842 2.459877 12 H 3.437628 3.912006 3.470649 2.183209 1.089252 13 H 2.179440 3.391982 3.937734 3.458423 2.137001 14 H 4.934546 4.232930 2.797031 2.163438 3.444219 15 S 5.014017 4.359770 3.232601 2.889534 3.879088 16 O 6.347456 5.693875 4.444639 3.924595 4.912670 17 O 4.562788 3.613304 2.602852 2.971700 4.138019 18 H 4.875376 4.644910 3.464007 2.149566 2.705919 19 H 4.615719 3.457492 2.171633 2.780508 4.220581 6 7 8 9 10 6 C 0.000000 7 H 4.861016 0.000000 8 H 2.180696 4.775409 0.000000 9 H 3.432858 2.463320 2.495392 0.000000 10 C 4.214761 1.083782 4.591293 2.660587 0.000000 11 C 3.695653 3.949561 5.314741 4.641363 2.882272 12 H 2.134685 5.576297 4.306846 5.002429 4.633393 13 H 1.090159 5.923944 2.463476 4.304927 5.303583 14 H 4.604008 3.734022 6.016005 4.939858 2.705959 15 S 4.804095 3.796522 5.993458 4.964317 3.102447 16 O 6.000176 4.848825 7.357990 6.299224 4.146300 17 O 4.782788 2.490013 5.468204 3.949999 2.077426 18 H 4.052321 5.024554 5.935268 5.590478 3.962470 19 H 4.925804 1.811132 5.570700 3.719475 1.083915 11 12 13 14 15 11 C 0.000000 12 H 2.663932 0.000000 13 H 4.592892 2.491527 0.000000 14 H 1.085072 3.700607 5.556041 0.000000 15 S 2.348924 4.207898 5.699400 2.521933 0.000000 16 O 2.941965 5.009297 6.850275 2.809183 1.427894 17 O 2.901079 4.783535 5.784710 2.876932 1.454006 18 H 1.082589 2.453200 4.771078 1.792938 2.810764 19 H 2.681749 4.923622 6.009063 2.111531 2.985847 16 17 18 19 16 O 0.000000 17 O 2.598163 0.000000 18 H 3.057882 3.730558 0.000000 19 H 3.690976 2.207349 3.710623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010827 0.271352 -0.592402 2 6 0 2.130658 1.197332 -0.143093 3 6 0 0.885360 0.815581 0.513489 4 6 0 0.584374 -0.606296 0.646095 5 6 0 1.565094 -1.555289 0.124306 6 6 0 2.718654 -1.139729 -0.450880 7 1 0 0.066327 2.805431 0.564179 8 1 0 3.947973 0.552622 -1.067451 9 1 0 2.328368 2.264802 -0.247511 10 6 0 -0.043115 1.765937 0.850636 11 6 0 -0.631734 -1.044019 1.105910 12 1 0 1.336056 -2.614404 0.235147 13 1 0 3.457801 -1.849223 -0.823341 14 1 0 -1.247084 -0.468205 1.789403 15 16 0 -1.983819 -0.168817 -0.603865 16 8 0 -3.254833 -0.650946 -0.166883 17 8 0 -1.459121 1.186321 -0.554593 18 1 0 -0.889882 -2.095186 1.126104 19 1 0 -0.867544 1.593019 1.532755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115133 0.6908946 0.5919670 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 337.3186169392 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000352 0.000004 -0.000198 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372768282506E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044300 0.000064704 0.000019234 2 6 0.000044335 -0.000040885 -0.000038129 3 6 -0.000146692 0.000065753 0.000084465 4 6 0.000042155 0.000067322 0.000013347 5 6 0.000072545 0.000013439 -0.000037813 6 6 -0.000064337 -0.000034201 0.000033381 7 1 0.000014605 -0.000010849 -0.000004995 8 1 0.000001829 0.000001169 0.000008994 9 1 0.000000366 -0.000001147 -0.000004244 10 6 0.000100945 -0.000114242 -0.000080629 11 6 -0.000042407 0.000000099 -0.000031563 12 1 0.000007261 0.000000658 0.000011026 13 1 -0.000006809 -0.000000920 -0.000011058 14 1 -0.000000146 -0.000002301 0.000004181 15 16 0.000002959 0.000011527 0.000025041 16 8 -0.000009506 -0.000006819 -0.000005975 17 8 0.000020770 0.000002929 0.000019671 18 1 -0.000000897 -0.000002553 0.000000087 19 1 0.000007326 -0.000013683 -0.000005021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146692 RMS 0.000041839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000196651 RMS 0.000027208 Search for a saddle point. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06713 0.00546 0.00687 0.00854 0.01200 Eigenvalues --- 0.01681 0.02071 0.02259 0.02592 0.02835 Eigenvalues --- 0.02968 0.03112 0.03392 0.04199 0.05504 Eigenvalues --- 0.06290 0.06961 0.08060 0.09094 0.09889 Eigenvalues --- 0.10412 0.10945 0.11224 0.11251 0.12011 Eigenvalues --- 0.13571 0.15036 0.15506 0.15901 0.17520 Eigenvalues --- 0.24179 0.25580 0.26235 0.26333 0.26699 Eigenvalues --- 0.26856 0.27425 0.27626 0.28163 0.30005 Eigenvalues --- 0.35653 0.43706 0.47585 0.48527 0.50802 Eigenvalues --- 0.53814 0.55669 0.60611 0.63303 0.72293 Eigenvalues --- 1.02330 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 R19 1 -0.74284 -0.29944 -0.26267 0.20555 0.18200 A28 D19 R9 R7 D21 1 -0.17924 0.15328 0.14268 0.11290 0.10847 RFO step: Lambda0=5.111252574D-09 Lambda=-1.75797400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047264 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00008 0.00000 -0.00019 -0.00019 2.55899 R2 2.73622 0.00001 0.00000 0.00013 0.00013 2.73635 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75641 0.00001 0.00000 0.00016 0.00016 2.75656 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75791 -0.00006 0.00000 -0.00014 -0.00014 2.75777 R7 2.59031 -0.00020 0.00000 -0.00045 -0.00045 2.58987 R8 2.76098 0.00002 0.00000 0.00012 0.00012 2.76110 R9 2.59241 0.00003 0.00000 0.00007 0.00007 2.59248 R10 2.55933 -0.00007 0.00000 -0.00018 -0.00018 2.55914 R11 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.04805 -0.00001 0.00000 0.00000 0.00000 2.04805 R14 3.92577 -0.00004 0.00000 0.00009 0.00009 3.92585 R15 2.04830 -0.00001 0.00000 0.00001 0.00001 2.04831 R16 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.69833 0.00001 0.00000 -0.00001 -0.00001 2.69832 R19 2.74767 0.00000 0.00000 -0.00006 -0.00006 2.74761 A1 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A2 2.12712 0.00000 0.00000 0.00005 0.00005 2.12717 A3 2.05846 0.00000 0.00000 -0.00005 -0.00005 2.05841 A4 2.12382 0.00000 0.00000 0.00002 0.00002 2.12385 A5 2.11724 0.00000 0.00000 0.00002 0.00002 2.11726 A6 2.04207 0.00000 0.00000 -0.00004 -0.00004 2.04203 A7 2.06231 0.00000 0.00000 -0.00005 -0.00005 2.06226 A8 2.10314 -0.00002 0.00000 -0.00011 -0.00011 2.10303 A9 2.10998 0.00002 0.00000 0.00013 0.00013 2.11012 A10 2.05097 0.00000 0.00000 0.00002 0.00002 2.05099 A11 2.12251 0.00000 0.00000 -0.00001 -0.00001 2.12250 A12 2.10307 0.00000 0.00000 -0.00001 -0.00001 2.10306 A13 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A14 2.04213 0.00000 0.00000 -0.00005 -0.00005 2.04207 A15 2.11842 0.00000 0.00000 0.00006 0.00006 2.11848 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05335 0.00000 0.00000 -0.00005 -0.00005 2.05330 A18 2.12106 0.00000 0.00000 0.00005 0.00005 2.12110 A19 2.13126 -0.00002 0.00000 -0.00004 -0.00004 2.13122 A20 1.67285 0.00002 0.00000 -0.00006 -0.00006 1.67279 A21 2.16443 0.00000 0.00000 -0.00005 -0.00005 2.16439 A22 1.72910 0.00001 0.00000 0.00003 0.00003 1.72914 A23 1.97812 0.00002 0.00000 0.00008 0.00008 1.97820 A24 1.43310 -0.00002 0.00000 0.00005 0.00005 1.43314 A25 2.14663 0.00000 0.00000 -0.00001 -0.00001 2.14662 A26 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12638 A27 1.94796 0.00000 0.00000 0.00004 0.00004 1.94801 A28 2.24662 0.00001 0.00000 0.00019 0.00019 2.24681 A29 2.12813 -0.00002 0.00000 0.00010 0.00010 2.12823 D1 0.02041 0.00000 0.00000 0.00002 0.00002 0.02044 D2 -3.13283 0.00000 0.00000 0.00024 0.00024 -3.13259 D3 -3.12338 0.00001 0.00000 0.00003 0.00003 -3.12335 D4 0.00656 0.00000 0.00000 0.00025 0.00025 0.00681 D5 0.00495 0.00000 0.00000 0.00026 0.00026 0.00521 D6 -3.13738 0.00000 0.00000 0.00025 0.00025 -3.13714 D7 -3.13453 0.00000 0.00000 0.00025 0.00025 -3.13427 D8 0.00633 -0.00001 0.00000 0.00024 0.00024 0.00657 D9 -0.02927 -0.00001 0.00000 -0.00049 -0.00049 -0.02976 D10 -3.03854 0.00000 0.00000 -0.00032 -0.00032 -3.03885 D11 3.12350 0.00000 0.00000 -0.00070 -0.00070 3.12280 D12 0.11423 0.00000 0.00000 -0.00053 -0.00053 0.11370 D13 0.01349 0.00001 0.00000 0.00066 0.00066 0.01415 D14 -3.00516 0.00002 0.00000 0.00072 0.00072 -3.00445 D15 3.02222 0.00000 0.00000 0.00047 0.00047 3.02269 D16 0.00356 0.00001 0.00000 0.00052 0.00052 0.00409 D17 0.10192 0.00000 0.00000 -0.00043 -0.00043 0.10150 D18 1.92682 0.00002 0.00000 -0.00044 -0.00044 1.92638 D19 -2.88308 0.00000 0.00000 -0.00042 -0.00042 -2.88350 D20 -2.90370 0.00001 0.00000 -0.00024 -0.00024 -2.90394 D21 -1.07881 0.00003 0.00000 -0.00025 -0.00025 -1.07905 D22 0.39448 0.00001 0.00000 -0.00023 -0.00023 0.39425 D23 0.01074 -0.00001 0.00000 -0.00041 -0.00041 0.01033 D24 3.13284 0.00000 0.00000 -0.00048 -0.00048 3.13236 D25 3.03083 -0.00002 0.00000 -0.00046 -0.00046 3.03037 D26 -0.13026 -0.00002 0.00000 -0.00053 -0.00053 -0.13078 D27 -0.49592 -0.00001 0.00000 -0.00020 -0.00020 -0.49613 D28 3.04863 -0.00001 0.00000 -0.00027 -0.00027 3.04837 D29 2.77223 0.00000 0.00000 -0.00015 -0.00015 2.77208 D30 0.03360 0.00001 0.00000 -0.00022 -0.00022 0.03339 D31 -0.02059 0.00000 0.00000 -0.00005 -0.00005 -0.02064 D32 3.12178 0.00001 0.00000 -0.00004 -0.00004 3.12174 D33 3.14135 0.00000 0.00000 0.00001 0.00001 3.14137 D34 0.00053 0.00000 0.00000 0.00003 0.00003 0.00056 D35 0.98896 0.00002 0.00000 -0.00006 -0.00006 0.98890 D36 -3.13209 0.00000 0.00000 -0.00011 -0.00011 -3.13220 D37 -1.16838 0.00002 0.00000 -0.00002 -0.00002 -1.16840 D38 1.81963 0.00002 0.00000 0.00011 0.00011 1.81973 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-8.534305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4479 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4586 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3707 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.461 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,17) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.454 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1837 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8752 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9411 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3087 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1616 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5009 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.8932 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.512 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6109 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4973 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6083 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0053 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3767 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8242 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6481 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5277 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.112 -DE/DX = 0.0 ! ! A20 A(3,10,17) 95.8475 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.0129 -DE/DX = 0.0 ! ! A22 A(7,10,17) 99.0704 -DE/DX = 0.0 ! ! A23 A(7,10,19) 113.338 -DE/DX = 0.0 ! ! A24 A(17,10,19) 82.1103 -DE/DX = 0.0 ! ! A25 A(4,11,14) 122.9929 -DE/DX = 0.0 ! ! A26 A(4,11,18) 121.8335 -DE/DX = 0.0 ! ! A27 A(14,11,18) 111.6101 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7217 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.9331 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1695 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.4979 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9566 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.376 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2837 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7588 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.5951 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3625 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6768 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0953 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.9631 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.5446 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7729 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1832 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1604 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2042 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8399 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 110.3985 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -165.1882 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3698 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -61.8112 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 22.6022 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.6153 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4983 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.6539 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.4631 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4143 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 174.6738 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.8372 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 1.9252 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1795 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8646 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9862 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0304 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 56.6634 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) -179.4555 -DE/DX = 0.0 ! ! D37 D(19,10,17,15) -66.9432 -DE/DX = 0.0 ! ! D38 D(16,15,17,10) 104.2569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593012 0.225936 -0.143129 2 6 0 -2.497649 1.127239 0.307759 3 6 0 -3.751192 0.710761 0.926445 4 6 0 -4.032490 -0.718341 1.018379 5 6 0 -3.025344 -1.639363 0.496805 6 6 0 -1.865871 -1.192454 -0.041827 7 1 0 -4.602625 2.686031 1.005556 8 1 0 -0.649994 0.532884 -0.589813 9 1 0 -2.314600 2.199817 0.233232 10 6 0 -4.701980 1.638389 1.264705 11 6 0 -5.251539 -1.185587 1.439746 12 1 0 -3.239987 -2.704224 0.577233 13 1 0 -1.107367 -1.881369 -0.414002 14 1 0 -5.891172 -0.635885 2.122446 15 16 0 -6.578523 -0.290311 -0.279277 16 8 0 -7.851240 -0.802237 0.116961 17 8 0 -6.076632 1.071129 -0.185896 18 1 0 -5.493367 -2.240767 1.429099 19 1 0 -5.538703 1.436493 1.923495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.456988 1.458629 0.000000 4 C 2.862135 2.503375 1.459422 0.000000 5 C 2.437300 2.822815 2.496904 1.461048 0.000000 6 C 1.447945 2.429470 2.848546 2.458262 1.354337 7 H 4.053309 2.710660 2.152414 3.451807 4.632027 8 H 1.087670 2.138392 3.456604 3.948813 3.397305 9 H 2.135075 1.090635 2.182116 3.476097 3.913301 10 C 3.693603 2.456847 1.370734 2.462331 3.760909 11 C 4.228796 3.770209 2.471974 1.371842 2.459877 12 H 3.437628 3.912006 3.470649 2.183209 1.089252 13 H 2.179440 3.391982 3.937734 3.458423 2.137001 14 H 4.934546 4.232930 2.797031 2.163438 3.444219 15 S 5.014017 4.359770 3.232601 2.889534 3.879088 16 O 6.347456 5.693875 4.444639 3.924595 4.912670 17 O 4.562788 3.613304 2.602852 2.971700 4.138019 18 H 4.875376 4.644910 3.464007 2.149566 2.705919 19 H 4.615719 3.457492 2.171633 2.780508 4.220581 6 7 8 9 10 6 C 0.000000 7 H 4.861016 0.000000 8 H 2.180696 4.775409 0.000000 9 H 3.432858 2.463320 2.495392 0.000000 10 C 4.214761 1.083782 4.591293 2.660587 0.000000 11 C 3.695653 3.949561 5.314741 4.641363 2.882272 12 H 2.134685 5.576297 4.306846 5.002429 4.633393 13 H 1.090159 5.923944 2.463476 4.304927 5.303583 14 H 4.604008 3.734022 6.016005 4.939858 2.705959 15 S 4.804095 3.796522 5.993458 4.964317 3.102447 16 O 6.000176 4.848825 7.357990 6.299224 4.146300 17 O 4.782788 2.490013 5.468204 3.949999 2.077426 18 H 4.052321 5.024554 5.935268 5.590478 3.962470 19 H 4.925804 1.811132 5.570700 3.719475 1.083915 11 12 13 14 15 11 C 0.000000 12 H 2.663932 0.000000 13 H 4.592892 2.491527 0.000000 14 H 1.085072 3.700607 5.556041 0.000000 15 S 2.348924 4.207898 5.699400 2.521933 0.000000 16 O 2.941965 5.009297 6.850275 2.809183 1.427894 17 O 2.901079 4.783535 5.784710 2.876932 1.454006 18 H 1.082589 2.453200 4.771078 1.792938 2.810764 19 H 2.681749 4.923622 6.009063 2.111531 2.985847 16 17 18 19 16 O 0.000000 17 O 2.598163 0.000000 18 H 3.057882 3.730558 0.000000 19 H 3.690976 2.207349 3.710623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010827 0.271352 -0.592402 2 6 0 2.130658 1.197332 -0.143093 3 6 0 0.885360 0.815581 0.513489 4 6 0 0.584374 -0.606296 0.646095 5 6 0 1.565094 -1.555289 0.124306 6 6 0 2.718654 -1.139729 -0.450880 7 1 0 0.066327 2.805431 0.564179 8 1 0 3.947973 0.552622 -1.067451 9 1 0 2.328368 2.264802 -0.247511 10 6 0 -0.043115 1.765937 0.850636 11 6 0 -0.631734 -1.044019 1.105910 12 1 0 1.336056 -2.614404 0.235147 13 1 0 3.457801 -1.849223 -0.823341 14 1 0 -1.247084 -0.468205 1.789403 15 16 0 -1.983819 -0.168817 -0.603865 16 8 0 -3.254833 -0.650946 -0.166883 17 8 0 -1.459121 1.186321 -0.554593 18 1 0 -0.889882 -2.095186 1.126104 19 1 0 -0.867544 1.593019 1.532755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115133 0.6908946 0.5919670 ********************************************************************** 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 -- -1.16873 -1.10166 -1.08052 -1.01843 -0.99242 Alpha occ. eigenvalues -- -0.90566 -0.84893 -0.77589 -0.74768 -0.71680 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54016 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45782 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38037 -0.34388 -0.31282 Alpha virt. eigenvalues -- -0.03885 -0.01313 0.02283 0.03063 0.04072 Alpha virt. eigenvalues -- 0.08865 0.10089 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17956 0.18547 0.18984 0.20314 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21086 0.21236 0.21968 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23446 0.27917 0.28857 Alpha virt. eigenvalues -- 0.29447 0.29980 0.33102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10166 -1.08052 -1.01843 -0.99242 1 1 C 1S 0.00692 0.28459 -0.16327 0.35608 0.19426 2 1PX -0.00476 -0.10057 0.04684 -0.03782 -0.05230 3 1PY -0.00079 -0.01984 0.01452 -0.06044 0.13283 4 1PZ 0.00206 0.05058 -0.02429 0.01929 0.02717 5 2 C 1S 0.01235 0.31339 -0.14620 0.12597 0.39192 6 1PX -0.00715 -0.03506 -0.00821 0.14043 -0.02523 7 1PY -0.00487 -0.10200 0.05330 -0.09070 0.00514 8 1PZ 0.00258 0.01685 0.00184 -0.06985 0.01305 9 3 C 1S 0.04705 0.38664 -0.09352 -0.29596 0.27776 10 1PX -0.02076 0.01409 -0.05374 0.17130 0.05053 11 1PY -0.01162 -0.05890 0.02782 -0.02832 0.20609 12 1PZ 0.00198 -0.02345 0.01595 -0.07351 -0.03545 13 4 C 1S 0.06754 0.38705 -0.10575 -0.27124 -0.31953 14 1PX -0.02937 0.04244 -0.05035 0.15113 0.04384 15 1PY 0.00788 0.04430 0.00593 -0.07176 0.19094 16 1PZ -0.00164 -0.03435 0.01763 -0.06428 -0.00614 17 5 C 1S 0.02046 0.31367 -0.15213 0.15267 -0.36905 18 1PX -0.01012 0.00938 -0.02583 0.16214 0.04603 19 1PY 0.00879 0.11238 -0.04604 0.01494 -0.01341 20 1PZ 0.00328 -0.00471 0.01079 -0.07966 -0.02221 21 6 C 1S 0.00816 0.29053 -0.16778 0.37539 -0.14917 22 1PX -0.00532 -0.08269 0.03728 -0.01584 0.09565 23 1PY 0.00230 0.06408 -0.03369 0.06214 0.10128 24 1PZ 0.00229 0.04141 -0.01936 0.00846 -0.04704 25 7 H 1S 0.00919 0.06771 0.00098 -0.12334 0.14058 26 8 H 1S 0.00115 0.08090 -0.05034 0.13533 0.07816 27 9 H 1S 0.00348 0.09745 -0.04396 0.02726 0.18069 28 10 C 1S 0.03905 0.20240 0.00441 -0.35170 0.29811 29 1PX -0.00705 0.05691 -0.03665 -0.04897 0.08988 30 1PY -0.02377 -0.08025 0.00035 0.08839 -0.01659 31 1PZ -0.00396 -0.02784 -0.00593 0.00467 -0.03656 32 11 C 1S 0.09254 0.17715 -0.02923 -0.29983 -0.30764 33 1PX -0.01508 0.09348 -0.01906 -0.07329 -0.10413 34 1PY 0.02791 0.04495 0.00934 -0.06393 0.01438 35 1PZ -0.02724 -0.03528 0.00456 0.01844 0.03991 36 12 H 1S 0.00778 0.09564 -0.04685 0.04004 -0.16976 37 13 H 1S 0.00148 0.08380 -0.05251 0.14486 -0.06097 38 14 H 1S 0.05521 0.06383 -0.00556 -0.13617 -0.09474 39 15 S 1S 0.62411 -0.03486 0.04124 0.03674 -0.00787 40 1PX -0.15322 0.15543 0.28722 -0.00750 -0.03910 41 1PY 0.12473 0.09515 0.32010 0.08980 0.01910 42 1PZ 0.11738 -0.01008 -0.05789 -0.04710 -0.01494 43 1D 0 -0.05501 0.00333 -0.01131 -0.01132 -0.00326 44 1D+1 -0.02973 0.01634 0.02720 -0.00321 -0.00485 45 1D-1 -0.01119 0.00663 0.01359 0.00005 0.00207 46 1D+2 0.00548 -0.02475 -0.07264 -0.01774 0.00299 47 1D-2 0.07474 -0.00615 0.00821 0.01075 0.00620 48 16 O 1S 0.47658 -0.24378 -0.49707 -0.03434 0.04957 49 1PX 0.23625 -0.07405 -0.13657 -0.01028 0.00387 50 1PY 0.11700 -0.02564 -0.02508 0.01214 0.00985 51 1PZ -0.06846 0.03245 0.05112 -0.00949 -0.00913 52 17 O 1S 0.40292 0.17193 0.59223 0.15148 0.03329 53 1PX -0.10520 0.01919 -0.04833 -0.06495 0.01670 54 1PY -0.21443 -0.04566 -0.17583 -0.05220 0.01450 55 1PZ 0.01645 0.01605 -0.00715 -0.04664 0.01555 56 18 H 1S 0.03375 0.05445 -0.01878 -0.10082 -0.13823 57 19 H 1S 0.03052 0.07827 0.01726 -0.15469 0.09036 6 7 8 9 10 O O O O O Eigenvalues -- -0.90566 -0.84893 -0.77589 -0.74768 -0.71680 1 1 C 1S -0.25332 0.30976 0.09785 -0.16783 0.18871 2 1PX 0.03504 0.12678 0.06207 -0.05789 0.07494 3 1PY -0.20858 -0.13697 -0.22855 -0.06907 0.10493 4 1PZ -0.01928 -0.06660 -0.03095 0.02951 -0.03899 5 2 C 1S -0.29640 -0.17195 -0.28255 0.08111 -0.10912 6 1PX -0.14321 0.15742 -0.06840 -0.15541 0.19427 7 1PY 0.05004 -0.02316 -0.18793 0.05894 -0.06541 8 1PZ 0.07041 -0.08481 0.03765 0.08276 -0.10086 9 3 C 1S 0.10519 -0.20158 0.22717 0.13990 -0.15581 10 1PX -0.14450 -0.18319 -0.10344 0.08943 -0.12488 11 1PY 0.13545 0.11245 -0.28256 0.08301 -0.06006 12 1PZ 0.06290 0.08337 0.06115 -0.03751 0.06823 13 4 C 1S -0.15301 -0.16651 0.20027 -0.16266 0.13015 14 1PX 0.14886 -0.23832 0.02319 -0.05172 0.10680 15 1PY 0.04238 -0.03086 0.31808 0.09736 -0.10789 16 1PZ -0.06099 0.10577 0.00150 0.00072 -0.07656 17 5 C 1S 0.26829 -0.20918 -0.29716 -0.04864 0.12723 18 1PX 0.17805 0.11893 0.02569 0.16429 -0.19340 19 1PY -0.03353 -0.05228 0.20079 -0.04626 0.03850 20 1PZ -0.08741 -0.06507 -0.00808 -0.09059 0.09378 21 6 C 1S 0.30814 0.26570 0.10559 0.14548 -0.19175 22 1PX -0.08560 0.18392 0.14766 0.00133 -0.05208 23 1PY -0.16061 0.08746 0.17023 -0.11668 0.12766 24 1PZ 0.04246 -0.09409 -0.07196 -0.00370 0.02519 25 7 H 1S 0.17375 0.12867 -0.17568 -0.08341 0.13065 26 8 H 1S -0.12187 0.19841 0.04962 -0.12430 0.15274 27 9 H 1S -0.12273 -0.06708 -0.24894 0.04958 -0.06184 28 10 C 1S 0.37839 0.26297 -0.15402 -0.11639 0.20956 29 1PX 0.01652 -0.09878 0.03099 0.14312 -0.11428 30 1PY 0.00059 0.04045 -0.18317 -0.06416 0.09308 31 1PZ -0.00077 0.05376 0.00325 -0.01966 0.09780 32 11 C 1S -0.32722 0.32719 -0.16770 0.10098 -0.24098 33 1PX -0.03947 -0.09161 0.07834 -0.16432 0.11436 34 1PY 0.00044 0.01061 0.15466 0.00906 0.03070 35 1PZ 0.01145 0.05288 -0.03184 0.01550 -0.11709 36 12 H 1S 0.11187 -0.08055 -0.25495 -0.02141 0.06545 37 13 H 1S 0.15553 0.17751 0.05644 0.11274 -0.16631 38 14 H 1S -0.12876 0.21033 -0.07591 0.10791 -0.17719 39 15 S 1S -0.03714 0.01417 0.00794 0.41389 0.31705 40 1PX -0.04398 0.04526 -0.00498 0.07479 0.00705 41 1PY 0.01865 -0.04689 0.01636 -0.03754 -0.00535 42 1PZ -0.01787 0.06678 -0.02189 0.00015 -0.04348 43 1D 0 -0.00343 0.01118 -0.00360 0.00860 -0.00014 44 1D+1 -0.00512 0.00718 -0.00103 0.00662 0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00477 0.00184 -0.00834 0.00241 47 1D-2 0.00600 -0.00887 0.00420 -0.00763 -0.00220 48 16 O 1S 0.06765 -0.04547 0.00983 -0.41209 -0.29645 49 1PX -0.00663 0.01564 -0.00521 0.19164 0.15646 50 1PY 0.00846 -0.01254 0.00731 0.05151 0.06843 51 1PZ -0.00957 0.02529 -0.01154 -0.04644 -0.07759 52 17 O 1S 0.05049 -0.04619 -0.03670 -0.41138 -0.30353 53 1PX 0.03126 0.04677 -0.00920 -0.08623 -0.05601 54 1PY 0.03603 0.02009 -0.03591 -0.24656 -0.16213 55 1PZ 0.03226 0.06665 -0.02039 -0.03952 0.01669 56 18 H 1S -0.14467 0.15786 -0.17705 0.06748 -0.15044 57 19 H 1S 0.16113 0.18874 -0.07491 -0.11660 0.17101 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 1 1 C 1S 0.04183 -0.02305 -0.19246 -0.01169 -0.01722 2 1PX 0.32500 -0.00223 -0.13979 0.00275 0.14035 3 1PY 0.04229 0.31657 -0.03666 -0.02908 0.02796 4 1PZ -0.16618 0.00455 0.07117 -0.09370 -0.02212 5 2 C 1S 0.00206 0.07563 0.17456 0.00569 0.01397 6 1PX -0.00471 0.25142 0.03373 -0.08433 -0.05723 7 1PY 0.27972 0.06204 0.22373 0.04688 0.00826 8 1PZ 0.00072 -0.12393 -0.01614 -0.08639 0.08594 9 3 C 1S 0.09592 -0.01557 -0.21244 -0.01731 0.06747 10 1PX -0.11857 -0.18835 0.11594 -0.07684 0.14006 11 1PY 0.14144 -0.20249 -0.13187 -0.00402 -0.14853 12 1PZ 0.05573 0.10830 -0.04883 -0.23942 0.02322 13 4 C 1S 0.10299 -0.02733 0.21074 0.00376 0.03512 14 1PX -0.15028 -0.07584 -0.14913 -0.06087 0.17229 15 1PY -0.07300 0.27015 -0.03602 -0.01855 0.08693 16 1PZ 0.06402 0.05649 0.06095 -0.23564 0.05456 17 5 C 1S 0.00754 0.07970 -0.17720 -0.00437 0.00149 18 1PX -0.12538 0.20474 0.06607 -0.09685 -0.06548 19 1PY -0.25007 -0.18296 0.20867 0.02393 -0.07546 20 1PZ 0.05728 -0.09883 -0.03342 -0.08269 0.11015 21 6 C 1S 0.03268 -0.03110 0.18269 0.00439 -0.02844 22 1PX 0.27514 -0.12712 0.11005 0.00959 0.16880 23 1PY -0.18984 -0.27654 -0.12774 0.00342 -0.10042 24 1PZ -0.14145 0.06494 -0.05630 -0.09730 -0.02878 25 7 H 1S -0.06891 -0.22918 0.17236 0.00523 -0.01028 26 8 H 1S 0.25657 0.03838 -0.20747 0.01904 0.09041 27 9 H 1S 0.17841 0.10809 0.25043 0.03110 0.00005 28 10 C 1S -0.05899 -0.05714 0.02327 -0.05250 -0.03549 29 1PX 0.23427 -0.18037 -0.20854 -0.08218 -0.12996 30 1PY -0.11903 -0.26776 0.27718 -0.01634 0.03418 31 1PZ -0.09850 0.13156 0.08009 -0.24772 0.06091 32 11 C 1S -0.07093 -0.06154 -0.02576 -0.06325 -0.01146 33 1PX 0.25874 -0.06933 0.28165 -0.06730 -0.09006 34 1PY 0.00763 0.30600 0.17528 -0.00300 -0.04041 35 1PZ -0.12413 0.06824 -0.11833 -0.26261 0.15580 36 12 H 1S 0.17876 0.11326 -0.24420 -0.01037 0.07221 37 13 H 1S 0.25360 0.03095 0.21562 0.02959 0.12411 38 14 H 1S -0.18727 0.13682 -0.10470 -0.11343 0.08592 39 15 S 1S 0.00363 -0.03350 0.02007 0.07738 -0.01217 40 1PX -0.01558 0.05019 -0.02922 0.20604 -0.31411 41 1PY 0.03568 0.00331 0.01842 -0.30804 -0.12417 42 1PZ -0.10644 0.12516 -0.02467 0.27366 0.02435 43 1D 0 -0.01296 0.00984 -0.00222 0.01959 0.00898 44 1D+1 -0.00110 0.00387 0.00299 -0.01030 -0.02041 45 1D-1 -0.00620 0.01344 0.00594 0.00226 -0.00242 46 1D+2 -0.00128 0.00339 0.00628 0.03318 0.04821 47 1D-2 0.00734 0.00049 -0.00744 0.03781 -0.02837 48 16 O 1S 0.03604 0.03203 -0.02080 -0.06373 -0.31558 49 1PX -0.04661 -0.01048 0.00239 0.27860 0.38469 50 1PY 0.00601 -0.00699 0.03697 -0.20116 0.17761 51 1PZ -0.05927 0.09076 -0.04095 0.17358 -0.19097 52 17 O 1S -0.01702 -0.02843 -0.01988 0.12516 0.22150 53 1PX -0.02618 0.04995 -0.03873 0.42059 -0.07932 54 1PY -0.04991 -0.03382 0.02348 0.09004 0.47051 55 1PZ -0.11498 0.14721 0.01691 0.27902 0.06392 56 18 H 1S -0.07763 -0.20238 -0.17713 -0.01974 0.04167 57 19 H 1S -0.18781 0.15702 0.12324 -0.08729 0.08489 16 17 18 19 20 O O O O O Eigenvalues -- -0.54016 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02300 -0.03172 0.03746 0.05226 0.02155 2 1PX 0.17147 0.28854 -0.16329 0.09466 0.01689 3 1PY -0.10715 -0.03491 -0.10637 0.05693 -0.30627 4 1PZ -0.05841 -0.13623 0.06933 -0.07957 0.14923 5 2 C 1S 0.02208 -0.06567 -0.00330 -0.07176 0.04162 6 1PX -0.16008 0.05991 0.04445 -0.07654 -0.06133 7 1PY 0.09051 0.44770 -0.00633 -0.10630 0.13160 8 1PZ 0.11889 -0.02121 -0.03963 -0.00689 0.19115 9 3 C 1S 0.02520 -0.03891 -0.03186 -0.00668 -0.05849 10 1PX 0.20703 -0.13903 -0.14147 0.08167 0.13468 11 1PY -0.06182 0.03767 0.26103 -0.05192 0.17089 12 1PZ -0.04444 0.09122 0.04460 -0.11533 0.11241 13 4 C 1S 0.02187 0.05035 -0.03272 0.02940 -0.03624 14 1PX 0.19967 0.19961 -0.21600 -0.09585 0.00932 15 1PY -0.03150 -0.01144 -0.16557 0.11232 -0.15890 16 1PZ -0.06490 -0.05149 0.09536 0.05420 0.16788 17 5 C 1S 0.02205 0.06662 0.00120 0.05269 0.06206 18 1PX -0.19102 0.11511 0.05715 0.08158 -0.08338 19 1PY -0.00769 0.43541 -0.00584 -0.11313 -0.10056 20 1PZ 0.12516 -0.02550 -0.03830 -0.04630 0.20968 21 6 C 1S -0.02340 0.02697 0.03763 -0.05879 0.00787 22 1PX 0.20341 -0.22852 -0.12223 -0.10174 0.11251 23 1PY 0.01493 0.07480 0.17705 -0.02872 0.30328 24 1PZ -0.07576 0.13354 0.05222 0.03678 0.10498 25 7 H 1S 0.00409 -0.01026 -0.11670 0.35530 -0.13426 26 8 H 1S 0.09398 0.19801 -0.12688 0.12690 -0.08579 27 9 H 1S 0.04854 0.29755 -0.00155 -0.11603 0.09880 28 10 C 1S -0.02904 -0.02074 -0.01276 -0.02969 -0.03304 29 1PX -0.12151 0.11881 0.15991 0.17499 -0.02614 30 1PY 0.07107 -0.04028 -0.19338 0.42937 -0.11881 31 1PZ 0.10529 -0.05695 -0.09954 -0.26534 0.13853 32 11 C 1S -0.04934 0.01748 0.00548 0.03644 -0.03570 33 1PX -0.14375 -0.15053 0.23121 -0.02178 0.04170 34 1PY 0.00259 0.00548 0.08245 0.42842 0.35545 35 1PZ 0.06623 0.12170 -0.08419 0.12024 0.14591 36 12 H 1S 0.05601 -0.28769 -0.01024 0.08322 0.13075 37 13 H 1S 0.10268 -0.16867 -0.14372 -0.08167 -0.11755 38 14 H 1S 0.08136 0.12166 -0.09421 0.22132 0.17260 39 15 S 1S -0.08460 -0.01281 -0.09975 -0.00950 0.04072 40 1PX 0.06156 -0.02724 -0.21424 -0.00953 0.10212 41 1PY 0.22055 -0.00718 0.14136 0.03357 -0.15840 42 1PZ 0.34447 0.01241 0.26336 0.04921 -0.04012 43 1D 0 0.02517 0.00340 0.01995 0.01328 -0.00743 44 1D+1 -0.00736 -0.00590 -0.02284 -0.00839 0.00144 45 1D-1 0.03561 -0.00640 0.02988 -0.00824 -0.01533 46 1D+2 -0.04119 0.00032 0.02524 0.00630 -0.00603 47 1D-2 -0.03917 -0.00126 -0.06342 -0.01598 0.05733 48 16 O 1S 0.08863 -0.02421 -0.14030 -0.00540 0.01107 49 1PX -0.13312 0.03730 0.13300 0.00419 0.10310 50 1PY 0.13611 0.01147 0.36550 0.06551 -0.26220 51 1PZ 0.40496 0.00912 0.15453 0.07336 -0.04539 52 17 O 1S -0.16432 0.02501 0.01453 -0.00389 0.05782 53 1PX -0.19814 -0.01111 -0.20884 -0.02459 0.17646 54 1PY -0.20133 0.03674 0.17312 0.03485 -0.02627 55 1PZ 0.33170 -0.03063 0.28050 -0.05388 -0.05920 56 18 H 1S -0.00219 0.02410 -0.09950 -0.26685 -0.26914 57 19 H 1S 0.11047 -0.09502 -0.11384 -0.27065 0.09135 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45782 -0.44366 -0.43622 -0.42761 1 1 C 1S -0.00068 0.02940 0.00119 0.01653 -0.00454 2 1PX 0.11177 0.29575 -0.13540 -0.05891 0.06681 3 1PY 0.17356 -0.04810 -0.01395 -0.28566 0.03135 4 1PZ 0.30583 -0.09949 -0.15124 0.10441 -0.00084 5 2 C 1S -0.03158 0.00250 -0.00449 -0.01520 0.01764 6 1PX 0.23989 -0.26197 0.01382 0.13279 -0.06601 7 1PY -0.11460 0.01797 0.01584 0.26987 -0.04022 8 1PZ 0.21795 0.21399 -0.10054 -0.01760 0.06266 9 3 C 1S 0.01849 0.06402 0.00564 0.01663 -0.00821 10 1PX 0.05926 0.29424 -0.00175 -0.14395 0.08572 11 1PY 0.00148 -0.02056 0.00568 -0.33087 0.04484 12 1PZ 0.28383 -0.05574 0.14464 0.07577 -0.03821 13 4 C 1S 0.03780 -0.05380 0.01227 0.00549 -0.01498 14 1PX 0.07146 -0.27050 -0.02491 -0.03312 -0.02917 15 1PY 0.00965 0.07300 0.01648 0.36173 -0.06451 16 1PZ 0.21234 0.05720 -0.09285 0.02038 -0.01193 17 5 C 1S -0.04243 -0.00914 0.00399 -0.02364 0.00196 18 1PX 0.21445 0.27133 -0.14780 0.06145 0.02144 19 1PY 0.06223 -0.09348 -0.01160 -0.31838 0.04165 20 1PZ 0.22249 -0.18797 -0.20577 0.01901 -0.00883 21 6 C 1S 0.00764 -0.02963 0.00492 0.01689 -0.00619 22 1PX 0.10787 -0.27370 -0.08965 0.02552 -0.01667 23 1PY -0.15879 0.03991 0.02218 0.30210 -0.04317 24 1PZ 0.29516 0.12280 -0.25714 0.06193 0.02589 25 7 H 1S 0.10322 -0.04797 -0.00518 0.13773 -0.06894 26 8 H 1S 0.00460 0.25193 -0.04485 -0.13501 0.05463 27 9 H 1S -0.08706 -0.04113 0.02067 0.25064 -0.04235 28 10 C 1S 0.01490 -0.04253 0.02820 -0.02442 0.00998 29 1PX 0.19521 -0.17639 0.12814 -0.02850 -0.08276 30 1PY 0.11349 0.04575 0.02202 0.15777 -0.05365 31 1PZ 0.01101 0.19485 0.22465 -0.05651 0.10271 32 11 C 1S -0.02401 0.05172 -0.01370 -0.02077 0.00821 33 1PX 0.10958 0.19438 -0.05728 -0.05883 0.03004 34 1PY -0.16178 -0.06836 0.04846 -0.19307 0.01661 35 1PZ -0.03692 -0.22962 -0.06898 -0.07010 -0.02711 36 12 H 1S -0.08608 0.00676 0.01898 0.24480 -0.03917 37 13 H 1S 0.06459 -0.23262 0.01413 -0.16635 0.00326 38 14 H 1S -0.14460 -0.18621 0.01151 -0.11214 -0.00516 39 15 S 1S 0.00299 0.01124 -0.01797 0.00771 0.00310 40 1PX 0.09545 0.01161 0.00028 0.00709 0.04672 41 1PY -0.09185 -0.04031 -0.07097 0.02441 0.05027 42 1PZ 0.17114 0.00195 0.05490 0.00536 -0.01198 43 1D 0 0.00796 -0.00360 0.03132 0.01090 0.03946 44 1D+1 -0.03645 0.01693 -0.06059 -0.02028 -0.10762 45 1D-1 -0.02117 0.00878 -0.08747 -0.01381 -0.08236 46 1D+2 -0.03757 -0.02602 -0.10865 0.01883 0.12384 47 1D-2 0.03406 -0.00729 -0.01672 -0.01912 -0.02599 48 16 O 1S -0.00412 0.00581 -0.00711 0.00193 -0.00334 49 1PX 0.19617 -0.00444 0.23703 -0.00873 0.07413 50 1PY -0.19317 -0.11365 -0.32099 0.12430 0.52307 51 1PZ 0.29186 -0.03234 0.41221 0.09680 0.36450 52 17 O 1S 0.03707 0.01447 0.05359 -0.00934 0.00346 53 1PX 0.02664 -0.11551 -0.39737 0.04733 0.44644 54 1PY -0.04242 0.04149 0.16353 0.00966 0.00272 55 1PZ 0.03254 0.07077 -0.38022 -0.08653 -0.51530 56 18 H 1S 0.08246 0.04252 -0.03051 0.15786 -0.01807 57 19 H 1S -0.13098 0.17138 0.03859 -0.06615 0.10729 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38037 -0.34388 -0.31282 -0.03885 1 1 C 1S 0.00229 -0.00219 0.00223 -0.00212 0.00085 2 1PX -0.17081 -0.00440 -0.12921 0.14579 0.07864 3 1PY -0.01224 -0.00186 0.00527 -0.00446 -0.00064 4 1PZ -0.38765 -0.04531 -0.24141 0.27050 0.15788 5 2 C 1S 0.00514 0.01401 -0.00593 0.00965 -0.01173 6 1PX -0.19780 -0.17155 -0.04385 0.11273 -0.13344 7 1PY 0.00638 -0.00490 -0.00202 0.00148 0.00338 8 1PZ -0.31476 -0.25955 -0.10943 0.25780 -0.29831 9 3 C 1S 0.01110 -0.00675 0.01088 0.00227 0.00389 10 1PX 0.02517 -0.17642 0.12855 -0.10678 -0.02707 11 1PY -0.04154 0.00999 0.01655 -0.01934 -0.02022 12 1PZ -0.01051 -0.39717 0.28104 -0.22593 -0.05697 13 4 C 1S 0.01902 -0.01214 0.00280 0.00183 0.00884 14 1PX 0.11313 -0.02284 0.11906 0.03538 -0.14356 15 1PY 0.01328 -0.02453 -0.00612 -0.02305 0.03556 16 1PZ 0.39999 -0.02481 0.23592 0.13825 -0.30658 17 5 C 1S -0.02630 -0.00078 -0.00238 -0.01018 -0.00687 18 1PX 0.12422 0.21386 0.03637 -0.12670 -0.11747 19 1PY -0.03939 0.00059 0.00080 -0.00372 -0.00742 20 1PZ 0.08923 0.40941 0.07060 -0.29422 -0.25713 21 6 C 1S 0.00471 -0.00098 0.00124 0.00351 -0.00089 22 1PX -0.09081 0.18622 -0.05145 -0.10478 0.16587 23 1PY 0.00975 -0.00522 -0.00097 0.00053 -0.00026 24 1PZ -0.08277 0.38892 -0.10062 -0.18547 0.32857 25 7 H 1S 0.01436 -0.05068 0.00159 -0.01567 -0.00239 26 8 H 1S 0.01896 0.01373 -0.00315 0.00550 -0.00274 27 9 H 1S 0.00545 -0.00463 -0.00275 0.00241 0.00489 28 10 C 1S -0.00425 0.02732 -0.02838 0.01965 -0.03278 29 1PX -0.04165 -0.17327 0.09115 -0.22342 0.28217 30 1PY 0.02154 -0.10233 0.02781 -0.09549 0.10666 31 1PZ -0.01112 -0.15676 0.07516 -0.31415 0.40033 32 11 C 1S -0.04127 0.00245 -0.02518 -0.05603 -0.03588 33 1PX 0.27827 -0.00623 0.01747 0.24869 0.17359 34 1PY -0.16765 0.01400 -0.01430 -0.11388 -0.06719 35 1PZ 0.36025 -0.03881 -0.00471 0.41448 0.31055 36 12 H 1S 0.00535 -0.00485 -0.00192 -0.00608 0.00531 37 13 H 1S -0.03485 -0.00382 0.00099 -0.00701 -0.00168 38 14 H 1S -0.04653 -0.00326 -0.03987 0.01599 0.04663 39 15 S 1S -0.11959 0.12797 0.41756 0.20162 0.04550 40 1PX -0.04675 0.00499 0.20047 -0.00789 -0.01601 41 1PY 0.05965 -0.00547 -0.21287 0.01232 -0.09697 42 1PZ 0.04136 -0.09598 -0.09180 -0.18781 -0.21212 43 1D 0 -0.05159 0.05519 0.13287 0.06877 0.02302 44 1D+1 -0.04971 -0.00678 0.05795 -0.02147 -0.01746 45 1D-1 -0.01085 -0.02670 0.06758 0.01063 0.05562 46 1D+2 -0.00719 -0.06187 0.02520 -0.04248 0.00991 47 1D-2 0.13331 -0.08915 -0.22555 -0.06889 -0.00364 48 16 O 1S -0.01978 0.01285 0.01950 0.00118 0.00010 49 1PX 0.25638 -0.06515 -0.39786 -0.04449 0.02342 50 1PY -0.10163 -0.12003 0.11025 -0.10960 0.04292 51 1PZ 0.05987 0.20135 0.13855 0.25341 0.12595 52 17 O 1S -0.02036 -0.03964 0.03156 -0.05814 0.05848 53 1PX 0.15548 -0.26526 0.08112 -0.04404 0.08512 54 1PY -0.25779 0.18541 0.35937 0.11400 -0.01039 55 1PZ 0.04788 -0.16894 0.18346 0.03090 0.22171 56 18 H 1S 0.06071 -0.00920 -0.00497 0.01848 0.00757 57 19 H 1S 0.01038 0.06906 -0.04557 0.01158 -0.01237 31 32 33 34 35 V V V V V Eigenvalues -- -0.01313 0.02283 0.03063 0.04072 0.08865 1 1 C 1S 0.00035 0.00005 0.00059 -0.00021 -0.00121 2 1PX 0.12296 -0.01033 0.16226 -0.14981 -0.15105 3 1PY -0.00209 0.00085 0.00090 0.00241 -0.00092 4 1PZ 0.24185 -0.01922 0.32263 -0.29415 -0.30047 5 2 C 1S -0.00101 0.00464 0.00999 0.00161 0.00411 6 1PX -0.08931 -0.09160 -0.21547 0.06366 0.15451 7 1PY -0.00013 -0.00220 -0.00476 0.00075 0.00004 8 1PZ -0.17797 -0.16049 -0.38249 0.12992 0.30783 9 3 C 1S -0.00713 0.01277 -0.00245 0.02672 -0.03657 10 1PX -0.10925 0.13863 0.05595 0.10706 -0.15034 11 1PY -0.00805 0.00481 0.02267 0.00522 -0.00248 12 1PZ -0.22038 0.29394 0.13322 0.25184 -0.34143 13 4 C 1S 0.00425 -0.00747 0.00388 -0.03137 0.03874 14 1PX 0.11727 -0.01664 0.17367 -0.06107 0.14921 15 1PY -0.00096 -0.01473 -0.01766 -0.01291 0.00716 16 1PZ 0.21368 -0.00537 0.40297 -0.14101 0.35339 17 5 C 1S -0.00767 0.00605 0.01374 0.00430 0.00006 18 1PX -0.05782 -0.14755 -0.14401 -0.11462 -0.14674 19 1PY -0.00694 0.00739 0.01524 0.00595 0.00120 20 1PZ -0.13766 -0.27865 -0.24758 -0.21820 -0.28897 21 6 C 1S -0.00021 0.00039 0.00014 -0.00001 0.00099 22 1PX -0.01088 0.15002 0.02288 0.18091 0.14592 23 1PY -0.00058 -0.00188 -0.00156 -0.00042 -0.00202 24 1PZ -0.02065 0.30256 0.05062 0.36048 0.29647 25 7 H 1S -0.00950 0.00862 0.00749 0.02118 -0.02143 26 8 H 1S -0.00029 0.00228 0.00386 0.00071 0.00106 27 9 H 1S 0.00101 0.00027 -0.00376 0.00060 -0.00471 28 10 C 1S 0.00110 -0.00179 0.00828 0.01672 0.01085 29 1PX 0.09744 -0.13783 -0.11743 -0.21406 0.12462 30 1PY 0.02975 -0.04489 -0.03739 -0.06887 0.03295 31 1PZ 0.14860 -0.18869 -0.15893 -0.29113 0.15278 32 11 C 1S -0.05241 -0.00039 0.05353 -0.03134 0.02053 33 1PX 0.09112 -0.00181 -0.20614 0.10186 -0.12222 34 1PY -0.05301 -0.00736 0.08920 -0.04006 0.04767 35 1PZ 0.11986 -0.02728 -0.30903 0.16330 -0.16516 36 12 H 1S 0.00048 -0.00493 -0.00490 -0.00416 0.00130 37 13 H 1S -0.00221 0.00191 0.00445 0.00185 0.00035 38 14 H 1S -0.05480 -0.00600 -0.02604 0.00940 -0.03338 39 15 S 1S 0.03732 0.13256 -0.11187 -0.08331 -0.00632 40 1PX 0.26101 -0.30413 0.06399 0.37521 -0.26878 41 1PY -0.16068 0.40313 -0.10891 -0.24463 -0.17923 42 1PZ 0.60921 0.26447 -0.28799 0.03728 -0.01144 43 1D 0 -0.04811 0.09838 -0.04154 -0.10552 0.01177 44 1D+1 0.03577 0.08007 -0.04195 -0.07376 0.06417 45 1D-1 -0.01845 -0.03597 -0.00556 -0.01087 0.02784 46 1D+2 0.00999 0.00282 -0.01061 0.01123 -0.11301 47 1D-2 -0.03545 -0.06323 0.04924 0.04728 -0.00766 48 16 O 1S -0.00707 -0.07918 0.04500 0.07752 -0.07753 49 1PX -0.16008 -0.13085 0.11713 0.08142 -0.12052 50 1PY 0.06124 -0.30059 0.12205 0.20929 0.00166 51 1PZ -0.30027 -0.03894 0.07799 -0.09995 0.08440 52 17 O 1S 0.01517 -0.10471 0.02641 0.01484 0.07786 53 1PX -0.10334 0.24148 -0.11851 -0.26238 0.04722 54 1PY 0.07327 0.13653 -0.10489 -0.04245 -0.13932 55 1PZ -0.26755 -0.14303 0.08267 -0.07047 0.00806 56 18 H 1S -0.00694 0.00674 -0.00339 -0.01268 0.00257 57 19 H 1S 0.02642 -0.01576 -0.00220 -0.00199 0.01956 36 37 38 39 40 V V V V V Eigenvalues -- 0.10089 0.13864 0.14012 0.15607 0.16550 1 1 C 1S -0.00153 -0.07122 0.00450 0.18588 -0.12482 2 1PX -0.04762 0.03761 0.10447 -0.10804 -0.03812 3 1PY 0.00367 0.29909 -0.06955 -0.33098 0.40288 4 1PZ -0.09706 -0.01099 -0.04875 0.05684 0.01904 5 2 C 1S -0.00385 -0.09928 -0.14718 0.11653 0.14991 6 1PX 0.06514 0.13172 0.33941 -0.16021 -0.32447 7 1PY 0.00413 0.18509 0.03960 -0.06396 0.08794 8 1PZ 0.10893 -0.07731 -0.18687 0.07702 0.16820 9 3 C 1S -0.02540 -0.04225 0.08034 -0.34416 -0.18134 10 1PX -0.06727 0.18890 0.37597 -0.10418 -0.24884 11 1PY 0.01566 0.45552 0.01849 0.36438 -0.04223 12 1PZ -0.18136 -0.08564 -0.16458 0.07953 0.12951 13 4 C 1S 0.00924 0.07788 0.17469 0.41206 0.24053 14 1PX 0.08882 0.00154 0.35910 0.13170 0.15343 15 1PY 0.02650 0.49442 -0.17762 0.25529 -0.19549 16 1PZ 0.16556 -0.00136 -0.16016 -0.09022 -0.08575 17 5 C 1S 0.00367 0.07700 -0.16505 -0.10152 -0.14429 18 1PX -0.05538 -0.04133 0.32311 0.08950 0.30068 19 1PY 0.00750 0.20358 -0.23355 -0.13371 -0.11264 20 1PZ -0.10347 0.02933 -0.18008 -0.04279 -0.15676 21 6 C 1S -0.00071 0.08253 -0.01520 -0.17468 0.15475 22 1PX 0.05011 0.07345 0.13714 -0.05351 0.18548 23 1PY 0.00418 0.28723 -0.02733 -0.35443 0.33235 24 1PZ 0.09393 -0.04108 -0.06217 0.02314 -0.08899 25 7 H 1S -0.02667 -0.14067 -0.06422 -0.13373 0.02256 26 8 H 1S -0.00248 -0.08932 -0.15014 0.07681 0.05597 27 9 H 1S -0.00583 -0.19549 0.00530 0.00880 -0.16220 28 10 C 1S -0.01265 -0.05281 0.09637 0.03619 0.03015 29 1PX 0.12187 -0.05088 0.14988 -0.03453 -0.04718 30 1PY 0.03928 0.13366 -0.08725 0.07179 -0.01673 31 1PZ 0.14500 -0.05273 -0.11280 -0.02824 0.04762 32 11 C 1S 0.01728 0.02571 0.06202 -0.09173 -0.06275 33 1PX -0.05573 0.07620 0.13153 -0.07273 -0.05679 34 1PY 0.02178 0.08272 -0.00085 0.00719 -0.06387 35 1PZ -0.07206 0.01809 -0.09882 0.04929 -0.00875 36 12 H 1S 0.00655 0.19645 -0.00578 -0.03341 0.11712 37 13 H 1S 0.00266 0.08241 -0.17088 -0.06283 -0.08006 38 14 H 1S -0.02231 -0.07818 0.13340 -0.00513 0.09195 39 15 S 1S 0.00342 0.00131 -0.00213 0.00133 0.00012 40 1PX 0.43920 -0.01563 -0.00183 0.00248 0.00637 41 1PY 0.50898 -0.01619 -0.00059 -0.00464 0.00399 42 1PZ -0.12974 0.00697 -0.00717 0.00345 -0.00123 43 1D 0 0.04299 -0.00458 -0.00038 -0.00319 0.00104 44 1D+1 -0.10775 0.00471 -0.00078 -0.00158 -0.00317 45 1D-1 -0.05567 0.00240 -0.00067 -0.00018 -0.00124 46 1D+2 0.28112 -0.00974 -0.00253 -0.00359 0.00150 47 1D-2 -0.00638 0.00323 0.00143 0.00235 -0.00065 48 16 O 1S 0.15815 -0.00579 0.00025 -0.00068 0.00162 49 1PX 0.28667 -0.01015 0.00167 -0.00321 0.00178 50 1PY -0.06286 0.00153 0.00043 0.00239 0.00029 51 1PZ -0.11594 0.00493 0.00155 -0.00110 -0.00272 52 17 O 1S -0.14973 0.00298 0.00037 -0.00105 -0.00139 53 1PX 0.01764 0.00107 0.00014 -0.00416 -0.00195 54 1PY 0.31738 -0.01133 -0.00488 -0.00169 0.00285 55 1PZ 0.10772 -0.00694 0.00002 -0.00372 0.00133 56 18 H 1S 0.02314 0.13715 -0.04145 0.10548 -0.04337 57 19 H 1S -0.00018 0.10164 0.12563 -0.02215 -0.11599 41 42 43 44 45 V V V V V Eigenvalues -- 0.17956 0.18547 0.18984 0.20314 0.20567 1 1 C 1S 0.13101 0.24317 0.00491 -0.24043 -0.23840 2 1PX -0.13619 -0.16605 -0.29669 0.00267 0.04974 3 1PY 0.14397 0.03113 0.10286 -0.04353 -0.07830 4 1PZ 0.06927 0.07753 0.15334 -0.00314 -0.02543 5 2 C 1S -0.21223 -0.19455 -0.24089 0.18109 0.14871 6 1PX 0.04242 -0.12100 -0.16055 0.11388 0.00430 7 1PY 0.23016 0.09282 0.08435 -0.00566 -0.25946 8 1PZ -0.01986 0.07695 0.07610 -0.05356 -0.00219 9 3 C 1S 0.29980 0.29034 -0.21746 0.05368 -0.04993 10 1PX -0.00155 -0.27679 0.17480 -0.09315 -0.16955 11 1PY 0.15276 0.15097 -0.14812 0.07444 -0.02400 12 1PZ -0.01973 0.08190 -0.05665 0.02221 0.10304 13 4 C 1S 0.25381 -0.23582 -0.06475 -0.16260 -0.06849 14 1PX -0.17286 0.30993 0.17011 0.26820 -0.03753 15 1PY -0.19482 -0.02567 0.06477 0.08946 0.05162 16 1PZ 0.06412 -0.10136 -0.07225 -0.10065 0.03412 17 5 C 1S -0.21005 0.10228 -0.25397 -0.21394 -0.00401 18 1PX -0.16724 0.13682 -0.11589 -0.29617 -0.00994 19 1PY -0.24499 -0.00412 -0.04287 -0.14080 0.14658 20 1PZ 0.08338 -0.08047 0.05386 0.14018 0.00477 21 6 C 1S 0.23023 -0.23884 -0.02695 0.42705 0.06662 22 1PX -0.23714 0.07615 -0.32292 -0.10374 0.08298 23 1PY -0.05815 -0.03071 0.10124 -0.14505 0.00556 24 1PZ 0.11919 -0.03331 0.16223 0.05411 -0.04133 25 7 H 1S -0.06487 0.01913 -0.01445 0.02355 -0.20690 26 8 H 1S 0.00881 -0.03760 0.30040 0.20534 0.15274 27 9 H 1S -0.07075 0.09835 0.14141 -0.15448 0.11548 28 10 C 1S -0.20881 -0.27129 0.13928 0.01947 -0.16848 29 1PX -0.06422 -0.20831 0.21338 -0.16782 0.27482 30 1PY 0.22699 0.24714 -0.16882 0.02664 0.25487 31 1PZ -0.02667 0.08418 -0.10842 0.11686 -0.25957 32 11 C 1S -0.18533 0.16246 0.04694 0.09843 -0.08889 33 1PX -0.24980 0.31496 0.16838 0.25186 0.11646 34 1PY -0.19718 0.05908 0.03565 0.12157 -0.19908 35 1PZ 0.05075 -0.16006 -0.08602 -0.10779 -0.14364 36 12 H 1S -0.12288 -0.06081 0.13406 -0.03530 0.13593 37 13 H 1S -0.01808 0.11473 0.35068 -0.31967 -0.11215 38 14 H 1S 0.09306 0.12547 0.08978 0.07520 0.29364 39 15 S 1S 0.00258 -0.00054 -0.00254 -0.00130 -0.00103 40 1PX 0.01102 -0.01172 -0.00244 -0.00700 0.00189 41 1PY 0.00429 0.00235 -0.00247 -0.00009 -0.00169 42 1PZ 0.00065 -0.00614 -0.00187 -0.00093 -0.00311 43 1D 0 0.00354 0.00169 -0.00182 -0.00160 0.00074 44 1D+1 -0.00752 0.00581 0.00083 0.00513 -0.00554 45 1D-1 -0.00033 0.00371 0.00188 0.00169 0.00814 46 1D+2 0.00371 0.00327 -0.00206 0.00010 0.00223 47 1D-2 0.00477 0.00138 -0.00308 -0.00099 0.00116 48 16 O 1S 0.00143 -0.00178 -0.00006 -0.00106 -0.00018 49 1PX -0.00164 0.00062 0.00153 0.00076 -0.00099 50 1PY 0.00058 -0.00376 0.00009 -0.00129 -0.00072 51 1PZ -0.00508 0.00542 0.00060 0.00281 -0.00202 52 17 O 1S -0.00193 0.00067 0.00046 0.00112 -0.00059 53 1PX 0.00913 0.01033 -0.00549 -0.00008 0.00513 54 1PY 0.00227 -0.00407 -0.00091 -0.00235 0.00040 55 1PZ 0.00460 0.00390 -0.00317 -0.00095 0.00101 56 18 H 1S -0.12971 -0.00321 0.02872 0.09223 -0.11165 57 19 H 1S 0.18419 0.03682 0.08122 -0.20186 0.47965 46 47 48 49 50 V V V V V Eigenvalues -- 0.20983 0.21086 0.21236 0.21968 0.22123 1 1 C 1S -0.16355 -0.03261 -0.05054 -0.30302 0.06989 2 1PX 0.00259 0.00399 0.15505 0.00275 -0.27497 3 1PY 0.02064 -0.00336 -0.17962 -0.21007 -0.14424 4 1PZ -0.00162 -0.00477 -0.07998 -0.00209 0.13944 5 2 C 1S -0.22578 -0.11028 0.21146 0.24055 0.02722 6 1PX 0.06631 0.03046 0.15334 0.20977 0.04737 7 1PY -0.36866 -0.16884 0.03693 -0.02135 0.34299 8 1PZ -0.03240 -0.00795 -0.07530 -0.10627 -0.02626 9 3 C 1S 0.16070 0.01187 0.03132 0.14897 0.10721 10 1PX -0.00516 0.00138 -0.01449 -0.11324 0.03895 11 1PY 0.11708 0.19692 0.08305 0.04736 -0.11540 12 1PZ -0.01009 -0.02769 -0.01581 0.05198 -0.01813 13 4 C 1S 0.08185 0.10833 0.04193 0.06770 -0.07088 14 1PX -0.01380 -0.02040 -0.01116 0.06379 -0.06168 15 1PY -0.11344 0.01763 0.05100 -0.19872 -0.11801 16 1PZ -0.00469 0.01702 0.03392 -0.05490 0.02193 17 5 C 1S -0.18982 -0.16281 -0.10193 -0.05738 -0.13875 18 1PX 0.07666 0.03532 0.02569 0.13044 0.10587 19 1PY 0.12677 0.16340 0.09178 -0.11579 0.37724 20 1PZ -0.03887 -0.01992 -0.01773 -0.06496 -0.05089 21 6 C 1S 0.03720 0.05324 -0.18779 -0.18326 -0.07110 22 1PX -0.01435 0.01772 -0.20966 -0.14608 0.14680 23 1PY 0.06258 -0.06113 0.09964 0.22128 -0.26030 24 1PZ 0.00808 -0.00768 0.10667 0.07383 -0.07453 25 7 H 1S -0.28150 0.61423 0.03629 0.06111 -0.05304 26 8 H 1S 0.10788 0.01957 -0.07509 0.25412 0.23935 27 9 H 1S 0.47430 0.19585 -0.20586 -0.18990 -0.29990 28 10 C 1S 0.18049 -0.39789 0.07441 -0.19067 0.03927 29 1PX -0.22306 -0.05675 -0.17493 -0.00089 0.01003 30 1PY 0.22752 -0.36517 -0.02627 0.08249 0.03931 31 1PZ 0.09911 0.11209 0.13724 -0.02727 -0.01146 32 11 C 1S 0.04406 -0.12427 -0.03349 -0.00791 0.09871 33 1PX -0.12147 -0.01987 0.06670 -0.09223 -0.08053 34 1PY 0.03306 -0.00711 -0.36844 0.27171 -0.01069 35 1PZ 0.08617 -0.01657 -0.15559 0.12484 0.06391 36 12 H 1S 0.27625 0.27257 0.16378 -0.03378 0.43542 37 13 H 1S 0.01367 -0.08741 0.33371 0.33244 -0.19640 38 14 H 1S -0.13455 0.07458 0.37117 -0.26118 -0.13516 39 15 S 1S 0.00207 -0.00102 0.00141 -0.00001 0.00064 40 1PX 0.00072 0.00083 0.00553 -0.00312 -0.00134 41 1PY 0.00202 0.00049 0.00330 -0.00053 0.00201 42 1PZ 0.00315 -0.00185 0.00284 -0.00280 -0.00076 43 1D 0 -0.00276 0.00608 -0.00305 0.00561 0.00053 44 1D+1 0.00044 -0.00088 -0.00982 0.00728 0.00201 45 1D-1 -0.00664 0.00377 -0.00090 0.00008 -0.00424 46 1D+2 -0.00359 0.00542 -0.00174 0.00373 -0.00005 47 1D-2 0.00346 -0.00138 -0.00285 0.00504 -0.00039 48 16 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 49 1PX -0.00107 0.00001 -0.00074 -0.00007 0.00111 50 1PY 0.00080 -0.00072 -0.00133 0.00070 -0.00064 51 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 52 17 O 1S 0.00112 -0.00293 -0.00075 0.00017 0.00059 53 1PX 0.00037 0.00218 0.00012 0.00440 0.00163 54 1PY -0.00194 0.00274 0.00186 -0.00120 -0.00089 55 1PZ 0.00216 -0.00153 0.00054 0.00195 0.00225 56 18 H 1S -0.03771 0.07616 -0.32740 0.24110 -0.11176 57 19 H 1S -0.27362 0.09976 -0.26707 0.16613 0.00433 51 52 53 54 55 V V V V V Eigenvalues -- 0.22268 0.23446 0.27917 0.28857 0.29447 1 1 C 1S -0.27189 0.00654 0.00042 0.00034 0.00010 2 1PX -0.31720 0.09451 -0.00005 -0.00001 -0.00019 3 1PY -0.04115 0.02371 0.00024 0.00020 0.00008 4 1PZ 0.16091 -0.04815 -0.00025 -0.00047 0.00007 5 2 C 1S -0.10998 0.05275 0.00039 0.00039 -0.00040 6 1PX 0.10470 -0.04258 -0.00055 -0.00100 -0.00022 7 1PY -0.00941 -0.06863 0.00024 -0.00008 -0.00009 8 1PZ -0.05256 0.02218 0.00129 0.00040 -0.00031 9 3 C 1S 0.00864 -0.08020 -0.00222 -0.00204 -0.00025 10 1PX 0.12108 -0.07230 -0.00175 0.00092 0.00183 11 1PY 0.11796 0.06417 -0.00301 -0.00012 0.00067 12 1PZ -0.07132 0.04247 -0.00465 0.00199 0.00196 13 4 C 1S 0.05839 -0.00865 -0.00185 -0.00228 0.00056 14 1PX -0.08172 0.18758 0.00115 0.00322 -0.00633 15 1PY 0.14055 0.10382 0.00014 0.00304 0.00239 16 1PZ 0.04727 -0.10259 0.00287 -0.00158 -0.00603 17 5 C 1S 0.33383 -0.08277 0.00020 -0.00010 0.00103 18 1PX 0.06549 -0.05634 -0.00080 -0.00074 0.00036 19 1PY -0.13571 -0.07488 0.00075 0.00016 0.00070 20 1PZ -0.03141 0.02726 -0.00008 0.00107 0.00105 21 6 C 1S -0.06579 0.06529 0.00019 0.00036 -0.00022 22 1PX 0.23157 -0.08296 -0.00006 -0.00026 0.00040 23 1PY 0.09712 0.01100 -0.00031 -0.00037 -0.00001 24 1PZ -0.11661 0.04220 -0.00020 0.00002 -0.00022 25 7 H 1S 0.09715 0.08807 0.00019 -0.00038 -0.00108 26 8 H 1S 0.48290 -0.08781 -0.00028 -0.00030 0.00004 27 9 H 1S 0.05424 0.02041 -0.00026 0.00008 0.00037 28 10 C 1S 0.00427 -0.12343 -0.00463 0.00460 0.00629 29 1PX -0.07194 0.06158 0.01474 -0.00534 -0.00792 30 1PY -0.09837 -0.03990 -0.00267 -0.00345 0.00085 31 1PZ 0.06949 -0.04405 0.01292 -0.00482 -0.01079 32 11 C 1S 0.05749 0.54533 -0.00342 0.01733 -0.02038 33 1PX -0.04595 -0.11434 0.00341 -0.00927 0.02674 34 1PY -0.21526 -0.16242 -0.00309 0.00267 -0.01687 35 1PZ -0.01191 0.14786 -0.00341 -0.01917 0.02453 36 12 H 1S -0.31936 0.00633 0.00024 0.00034 -0.00049 37 13 H 1S -0.06647 0.01774 -0.00022 -0.00017 -0.00007 38 14 H 1S 0.05754 -0.41655 0.00570 -0.01260 0.00626 39 15 S 1S 0.00193 0.00281 0.11290 0.00562 -0.07601 40 1PX 0.00204 -0.00960 -0.01146 0.01432 0.04414 41 1PY 0.00180 0.00689 0.00954 -0.00533 -0.05977 42 1PZ 0.00113 -0.00815 -0.00561 0.03866 -0.01701 43 1D 0 -0.00184 -0.00031 -0.23686 0.64288 0.67886 44 1D+1 -0.00425 0.01195 0.20009 -0.37902 0.48679 45 1D-1 -0.00350 -0.01593 -0.34004 0.44478 -0.48274 46 1D+2 -0.00154 0.00145 0.03755 -0.12895 0.08265 47 1D-2 -0.00130 -0.00415 0.81392 0.46272 -0.04772 48 16 O 1S 0.00029 0.00079 -0.06242 -0.00406 0.04774 49 1PX -0.00027 0.00578 -0.19131 -0.04703 0.10268 50 1PY -0.00083 -0.00425 0.05429 0.02713 0.06266 51 1PZ -0.00097 0.00923 0.11657 -0.06758 -0.05701 52 17 O 1S -0.00088 -0.00092 -0.06119 -0.00509 0.05251 53 1PX 0.00046 0.00546 -0.02397 -0.02908 -0.06414 54 1PY 0.00085 -0.00383 0.21589 0.02950 -0.13563 55 1PZ 0.00090 0.00725 0.05349 -0.04856 0.02849 56 18 H 1S -0.23131 -0.52603 0.00039 -0.00587 0.00169 57 19 H 1S -0.09791 0.16183 -0.00249 -0.00301 -0.00074 56 57 V V Eigenvalues -- 0.29980 0.33102 1 1 C 1S -0.00006 0.00005 2 1PX -0.00015 -0.00010 3 1PY 0.00007 0.00010 4 1PZ 0.00026 -0.00009 5 2 C 1S -0.00068 -0.00004 6 1PX 0.00039 -0.00034 7 1PY 0.00011 -0.00012 8 1PZ -0.00017 0.00010 9 3 C 1S 0.00030 0.00057 10 1PX 0.00267 0.00000 11 1PY 0.00078 0.00019 12 1PZ 0.00142 0.00105 13 4 C 1S 0.00331 0.00056 14 1PX -0.00089 0.00042 15 1PY -0.00166 0.00062 16 1PZ 0.00376 -0.00009 17 5 C 1S -0.00032 0.00008 18 1PX 0.00061 -0.00010 19 1PY -0.00030 -0.00008 20 1PZ -0.00130 -0.00007 21 6 C 1S -0.00024 0.00002 22 1PX 0.00013 -0.00001 23 1PY 0.00028 0.00003 24 1PZ -0.00004 -0.00005 25 7 H 1S -0.00146 0.00099 26 8 H 1S 0.00015 0.00000 27 9 H 1S 0.00040 0.00031 28 10 C 1S 0.01045 0.00993 29 1PX -0.01694 -0.01437 30 1PY -0.00528 -0.00403 31 1PZ -0.01612 -0.01950 32 11 C 1S -0.00291 0.00139 33 1PX -0.00341 -0.00028 34 1PY -0.01380 0.00132 35 1PZ 0.00656 -0.00045 36 12 H 1S 0.00011 -0.00003 37 13 H 1S 0.00013 0.00000 38 14 H 1S 0.00064 -0.00133 39 15 S 1S -0.02180 0.01281 40 1PX 0.01511 -0.15762 41 1PY -0.00407 -0.14633 42 1PZ -0.00788 0.03576 43 1D 0 -0.05314 0.05523 44 1D+1 0.62878 -0.35449 45 1D-1 0.63319 -0.13975 46 1D+2 0.38463 0.82859 47 1D-2 0.09821 -0.00172 48 16 O 1S 0.01618 -0.10332 49 1PX 0.09212 -0.18495 50 1PY -0.01573 -0.14382 51 1PZ 0.11252 0.05104 52 17 O 1S 0.01087 0.08302 53 1PX -0.06224 -0.13167 54 1PY -0.00973 -0.15492 55 1PZ -0.12549 0.01938 56 18 H 1S -0.00593 -0.00057 57 19 H 1S -0.00115 0.00090 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10554 2 1PX 0.06160 1.06687 3 1PY 0.01327 0.01783 0.98727 4 1PZ -0.03201 -0.00194 -0.01008 1.06150 5 2 C 1S 0.31368 -0.33559 0.33898 0.17317 1.10996 6 1PX 0.31870 -0.03094 0.32723 0.46831 0.00844 7 1PY -0.35393 0.32927 -0.22914 -0.16650 0.06828 8 1PZ -0.16185 0.46612 -0.16842 0.64913 -0.00673 9 3 C 1S -0.00228 0.01681 -0.00539 -0.01016 0.27552 10 1PX -0.00303 0.00761 -0.01115 -0.02695 0.39492 11 1PY -0.00119 0.01449 0.00448 -0.01131 0.11902 12 1PZ 0.00454 -0.03158 0.00797 -0.03193 -0.22004 13 4 C 1S -0.02467 0.00947 0.01252 -0.01309 -0.00899 14 1PX -0.01572 -0.02152 0.01528 -0.05557 -0.00540 15 1PY -0.00077 0.00266 -0.02150 -0.00701 -0.00963 16 1PZ 0.00936 -0.05822 -0.00838 -0.10312 -0.00362 17 5 C 1S 0.00140 0.00897 0.00441 -0.00268 -0.02110 18 1PX -0.00531 0.00504 0.02328 -0.02073 -0.00157 19 1PY -0.01281 -0.00468 0.01954 0.00474 -0.01508 20 1PZ 0.00326 -0.01956 -0.01120 -0.02233 0.00092 21 6 C 1S 0.26759 -0.10466 -0.46472 0.05163 0.00214 22 1PX 0.08687 0.11418 -0.14755 0.12792 0.00681 23 1PY 0.46769 -0.14815 -0.63383 0.07195 -0.00439 24 1PZ -0.04178 0.12913 0.06927 0.30429 -0.00043 25 7 H 1S 0.00405 -0.00403 0.00159 0.00334 -0.01831 26 8 H 1S 0.57190 0.68616 0.20652 -0.34777 -0.01779 27 9 H 1S -0.01842 0.01466 -0.01099 -0.00789 0.56937 28 10 C 1S 0.02354 -0.01661 0.02233 0.02479 -0.01892 29 1PX 0.02281 -0.06893 0.02367 -0.08819 -0.02095 30 1PY -0.01522 -0.00300 -0.01585 -0.04647 -0.00710 31 1PZ -0.00741 -0.07020 -0.00558 -0.15380 0.01320 32 11 C 1S 0.00416 -0.00139 0.00036 0.00106 0.01972 33 1PX 0.00683 0.00451 -0.00267 0.01220 0.03154 34 1PY 0.00385 -0.00327 -0.00125 -0.00159 0.01060 35 1PZ -0.00305 0.01423 0.00055 0.02281 -0.00121 36 12 H 1S 0.04762 -0.01755 -0.07090 0.00731 0.00865 37 13 H 1S -0.01999 0.00606 0.02576 -0.00273 0.03965 38 14 H 1S -0.00204 0.00702 0.00240 0.01099 0.00436 39 15 S 1S -0.00020 -0.00349 0.00038 -0.00740 0.00225 40 1PX -0.00013 -0.01493 0.00021 -0.03003 0.00210 41 1PY 0.00005 0.02063 -0.00067 0.04101 -0.00004 42 1PZ 0.00052 -0.02223 0.00116 -0.04189 -0.00212 43 1D 0 -0.00007 0.00026 0.00009 0.00037 0.00044 44 1D+1 0.00014 -0.00417 0.00026 -0.00772 -0.00038 45 1D-1 -0.00002 -0.00334 0.00008 -0.00694 0.00065 46 1D+2 -0.00009 -0.00373 -0.00015 -0.00787 0.00112 47 1D-2 -0.00021 0.00368 -0.00037 0.00664 0.00042 48 16 O 1S 0.00000 0.00054 -0.00016 0.00093 0.00037 49 1PX 0.00010 0.01046 -0.00068 0.02036 0.00054 50 1PY -0.00008 -0.01070 0.00008 -0.02150 0.00029 51 1PZ -0.00018 0.01219 -0.00051 0.02313 0.00136 52 17 O 1S 0.00019 -0.01034 0.00044 -0.02029 0.00089 53 1PX -0.00069 -0.00620 -0.00024 -0.01408 0.00588 54 1PY 0.00040 -0.00355 0.00040 -0.00631 -0.00018 55 1PZ -0.00039 -0.00665 -0.00010 -0.01522 0.00504 56 18 H 1S -0.00131 0.00105 -0.00156 -0.00062 -0.00591 57 19 H 1S -0.00793 0.00977 -0.00751 -0.00517 0.05162 6 7 8 9 10 6 1PX 0.96134 7 1PY 0.01269 1.05512 8 1PZ -0.00564 -0.00502 0.94331 9 3 C 1S -0.40884 -0.14105 0.22357 1.08701 10 1PX -0.40618 -0.17546 0.37778 0.01381 0.99501 11 1PY -0.16322 0.03812 0.08618 -0.01132 0.00747 12 1PZ 0.40126 0.09685 0.13285 0.01258 0.04875 13 4 C 1S 0.01652 0.01340 -0.00836 0.28287 -0.08600 14 1PX 0.00432 -0.00731 -0.01058 0.10795 0.12072 15 1PY 0.02285 0.01664 -0.00919 0.46474 -0.13894 16 1PZ 0.00169 0.00874 -0.01206 -0.02168 0.12733 17 5 C 1S 0.00478 0.01341 -0.00126 -0.01164 0.00046 18 1PX -0.07410 0.00329 -0.10632 0.01339 0.00785 19 1PY 0.00837 0.00655 -0.00223 -0.02418 0.01458 20 1PZ -0.10976 -0.00243 -0.23150 -0.00884 0.00883 21 6 C 1S 0.00123 0.01136 -0.00038 -0.02494 -0.01486 22 1PX 0.01051 0.00984 0.01116 0.00201 -0.03112 23 1PY -0.01577 0.01811 0.00795 -0.01671 -0.02136 24 1PZ 0.00692 -0.00653 0.02954 -0.01080 -0.04753 25 7 H 1S 0.01956 0.00814 -0.00376 -0.01224 0.01811 26 8 H 1S -0.00424 0.01425 0.00138 0.05014 0.06146 27 9 H 1S 0.14368 0.78270 -0.07451 -0.01692 -0.02679 28 10 C 1S 0.00666 -0.01132 -0.01188 0.31517 -0.34709 29 1PX 0.02553 0.00895 0.01921 0.35065 -0.04641 30 1PY -0.00385 -0.00565 0.01955 -0.35368 0.40480 31 1PZ 0.00920 -0.00501 0.04317 -0.11060 0.36914 32 11 C 1S -0.03068 -0.01138 0.00672 -0.01347 0.00572 33 1PX -0.02783 -0.01580 0.05165 -0.01635 -0.00249 34 1PY -0.01933 -0.00364 -0.00582 -0.02584 -0.00263 35 1PZ 0.02722 0.00031 0.05052 -0.00011 -0.01907 36 12 H 1S -0.00228 -0.00356 0.00045 0.04011 -0.01194 37 13 H 1S 0.03435 -0.03881 -0.01773 0.00585 0.00546 38 14 H 1S -0.00361 -0.00290 0.00741 -0.01459 -0.00768 39 15 S 1S 0.00700 -0.00106 0.02188 -0.00045 0.00495 40 1PX -0.00215 -0.00129 0.00410 -0.00315 0.03334 41 1PY -0.00342 0.00033 -0.00865 0.00535 -0.06312 42 1PZ -0.00708 0.00002 -0.01969 -0.00281 0.04867 43 1D 0 0.00315 -0.00006 0.00749 0.00031 0.00070 44 1D+1 0.00044 0.00013 -0.00042 -0.00027 0.00907 45 1D-1 0.00301 -0.00029 0.00863 -0.00045 0.01136 46 1D+2 0.00078 -0.00046 0.00542 -0.00300 0.01280 47 1D-2 -0.00277 -0.00022 -0.00396 -0.00293 -0.00678 48 16 O 1S -0.00119 -0.00015 -0.00110 0.00018 -0.00233 49 1PX -0.00364 -0.00003 -0.00593 0.00153 -0.02392 50 1PY 0.00056 -0.00028 0.00292 -0.00203 0.02952 51 1PZ 0.00593 -0.00021 0.01559 0.00029 -0.02536 52 17 O 1S 0.00226 -0.00061 0.00892 -0.00131 0.03016 53 1PX 0.00890 -0.00275 0.03821 -0.00839 0.01022 54 1PY 0.00364 0.00030 0.00697 0.00748 0.00633 55 1PZ 0.01360 -0.00154 0.04366 -0.00101 0.02387 56 18 H 1S 0.00927 0.00446 -0.00345 0.05045 -0.01594 57 19 H 1S -0.06511 -0.01255 0.02037 -0.01394 0.01197 11 12 13 14 15 11 1PY 0.97831 12 1PZ 0.00801 1.08229 13 4 C 1S -0.46569 0.06590 1.08876 14 1PX -0.15477 0.14079 0.01595 0.90548 15 1PY -0.61285 0.09138 0.00353 0.00242 0.92934 16 1PZ 0.04382 0.34334 0.01258 -0.04196 0.00573 17 5 C 1S 0.01700 -0.00377 0.27354 0.31095 -0.30244 18 1PX -0.02286 0.01262 -0.31507 -0.19588 0.32294 19 1PY 0.03140 -0.01390 0.32560 0.32879 -0.22875 20 1PZ 0.01560 0.01903 0.17395 0.27168 -0.17254 21 6 C 1S 0.00874 0.00856 -0.00141 -0.00012 0.00147 22 1PX -0.00785 -0.05157 0.01417 0.01925 -0.02117 23 1PY -0.00797 0.01308 -0.00458 0.00604 0.00802 24 1PZ 0.01084 -0.10903 -0.00983 0.01984 0.00461 25 7 H 1S -0.00821 -0.01444 0.05112 0.01686 0.06800 26 8 H 1S 0.01786 -0.03534 0.00660 0.00547 -0.00030 27 9 H 1S 0.00003 0.01403 0.04042 0.01218 0.05805 28 10 C 1S 0.33929 0.10111 -0.01042 -0.00724 -0.01086 29 1PX 0.37980 0.46150 -0.00587 0.02443 -0.02211 30 1PY -0.22693 -0.01848 0.02077 0.03000 0.01625 31 1PZ -0.07640 0.56400 -0.01174 0.02959 -0.01711 32 11 C 1S 0.01774 -0.00493 0.31392 -0.45802 -0.14863 33 1PX 0.03189 -0.02562 0.46208 -0.32960 -0.23867 34 1PY 0.03149 0.00482 0.16244 -0.25817 0.05943 35 1PZ -0.00561 -0.04581 -0.15350 0.43642 0.02544 36 12 H 1S -0.05780 0.01001 -0.01412 -0.01812 0.00345 37 13 H 1S -0.00080 -0.00374 0.05056 0.04827 -0.04609 38 14 H 1S 0.01758 -0.02796 -0.00589 0.02337 0.01160 39 15 S 1S 0.00349 0.01330 -0.00581 0.04061 -0.00690 40 1PX -0.00257 0.05999 0.01290 -0.03058 0.00567 41 1PY -0.00588 -0.10717 0.00187 -0.00692 0.00483 42 1PZ 0.00814 0.09303 0.00518 -0.05133 0.01122 43 1D 0 0.00236 0.00233 -0.00471 0.01820 -0.00204 44 1D+1 0.00258 0.01891 -0.00050 -0.00944 0.00228 45 1D-1 0.00197 0.01970 -0.00156 0.01670 -0.00356 46 1D+2 -0.00142 0.01958 0.00375 -0.00757 0.00022 47 1D-2 -0.00462 -0.01795 0.00160 -0.00639 0.00177 48 16 O 1S -0.00203 -0.00450 0.00484 -0.00963 0.00105 49 1PX -0.00525 -0.04486 0.01055 -0.00836 -0.00161 50 1PY -0.00094 0.05037 0.00287 -0.01425 0.00032 51 1PZ -0.00128 -0.04872 -0.00468 0.05003 -0.01089 52 17 O 1S 0.00657 0.05918 -0.00249 0.00523 -0.00200 53 1PX 0.00012 0.02289 -0.01266 0.04644 -0.00576 54 1PY 0.00745 0.02031 0.00503 0.00827 -0.00239 55 1PZ 0.00516 0.04781 -0.00827 0.06197 -0.01372 56 18 H 1S -0.06755 0.00887 -0.00500 0.01297 -0.01677 57 19 H 1S -0.02413 -0.00601 -0.01517 -0.01397 -0.01749 16 17 18 19 20 16 1PZ 0.87188 17 5 C 1S -0.17761 1.11340 18 1PX 0.29119 -0.02416 1.01336 19 1PY -0.18948 -0.06220 0.01872 1.07768 20 1PZ 0.19634 0.00723 0.03328 -0.01063 1.05542 21 6 C 1S 0.00281 0.31375 0.42441 0.16746 -0.21123 22 1PX 0.01184 -0.43539 -0.26183 -0.19685 0.57162 23 1PY -0.00270 -0.14371 -0.19426 0.04931 0.09275 24 1PZ 0.04193 0.21720 0.57304 0.09427 0.59816 25 7 H 1S 0.00626 -0.00819 0.00885 -0.01159 -0.00471 26 8 H 1S -0.00451 0.03950 0.04688 0.01824 -0.02251 27 9 H 1S -0.00045 0.00789 0.00000 0.00269 -0.00024 28 10 C 1S -0.01443 0.02066 -0.02294 0.02402 0.00721 29 1PX 0.04412 0.02438 -0.00969 0.02883 0.04588 30 1PY 0.01854 -0.02180 0.02817 -0.02098 0.00137 31 1PZ 0.05239 0.00129 0.02122 0.00348 0.04764 32 11 C 1S 0.11820 -0.02083 0.01760 0.00192 -0.00610 33 1PX 0.51922 -0.02581 0.01280 -0.02552 -0.02983 34 1PY -0.02915 0.01990 0.00320 -0.00150 0.00605 35 1PZ 0.54161 0.00928 -0.02532 0.01295 -0.02872 36 12 H 1S 0.01273 0.56827 -0.16835 -0.77524 0.08077 37 13 H 1S -0.02878 -0.02010 -0.01659 -0.00986 0.00836 38 14 H 1S 0.04285 0.04981 -0.05527 0.04035 0.00932 39 15 S 1S 0.08090 0.00229 0.00203 0.00337 0.01261 40 1PX -0.03296 0.00417 0.00794 0.00356 0.02634 41 1PY -0.01017 -0.00259 -0.00870 -0.00359 -0.02656 42 1PZ -0.09949 0.00741 0.01212 0.00524 0.04283 43 1D 0 0.02828 0.00096 -0.00094 0.00086 0.00064 44 1D+1 -0.01620 0.00131 0.00231 0.00100 0.00763 45 1D-1 0.03205 0.00014 0.00010 0.00057 0.00111 46 1D+2 -0.00274 0.00031 0.00153 0.00008 0.00323 47 1D-2 -0.01128 -0.00067 -0.00222 -0.00091 -0.00688 48 16 O 1S -0.00946 -0.00035 0.00003 -0.00055 -0.00143 49 1PX 0.00385 -0.00348 -0.00512 -0.00367 -0.02054 50 1PY -0.02314 0.00086 0.00447 0.00090 0.01110 51 1PZ 0.09543 -0.00401 -0.00504 -0.00267 -0.01920 52 17 O 1S 0.00707 0.00119 0.00261 0.00172 0.00892 53 1PX 0.08110 0.00201 0.00062 0.00323 0.00798 54 1PY 0.02263 0.00037 0.00217 0.00000 0.00523 55 1PZ 0.12230 -0.00025 -0.00102 0.00173 -0.00125 56 18 H 1S 0.00698 -0.01888 0.01329 -0.01601 -0.00693 57 19 H 1S -0.02008 0.00351 -0.00319 0.00443 0.00124 21 22 23 24 25 21 6 C 1S 1.10838 22 1PX 0.05068 0.99900 23 1PY -0.03950 -0.03976 1.00229 24 1PZ -0.02647 -0.03618 0.02007 0.94537 25 7 H 1S -0.00145 -0.00084 0.00102 -0.00537 0.85225 26 8 H 1S -0.01802 -0.00068 -0.01972 0.00084 -0.00372 27 9 H 1S 0.04822 0.01137 0.07228 -0.00684 0.01976 28 10 C 1S 0.00402 0.00214 0.00039 0.00805 0.55479 29 1PX 0.00488 -0.01447 0.00186 -0.02814 0.11458 30 1PY -0.00632 -0.00584 -0.00328 -0.01560 0.77333 31 1PZ -0.00155 -0.01730 -0.00086 -0.03706 -0.22029 32 11 C 1S 0.02299 -0.01822 -0.00853 0.03586 0.00842 33 1PX 0.02792 -0.07582 -0.01300 -0.06671 -0.00565 34 1PY 0.00286 0.01097 -0.00094 0.03840 0.00553 35 1PZ -0.00746 -0.06887 0.00335 -0.15990 0.00087 36 12 H 1S -0.01507 0.01200 -0.00209 -0.00473 0.00930 37 13 H 1S 0.57051 0.54110 -0.52131 -0.27308 -0.00080 38 14 H 1S -0.00611 0.00176 0.00146 -0.01835 -0.00043 39 15 S 1S 0.00021 -0.01708 -0.00017 -0.03408 0.00534 40 1PX -0.00004 0.00157 -0.00027 0.00338 0.00482 41 1PY 0.00011 0.00445 0.00017 0.00997 0.01380 42 1PZ -0.00123 0.02134 0.00012 0.03769 0.00759 43 1D 0 -0.00011 -0.00553 0.00008 -0.01159 -0.00337 44 1D+1 -0.00015 0.00250 0.00011 0.00443 0.00051 45 1D-1 0.00011 -0.00668 -0.00007 -0.01316 -0.00067 46 1D+2 0.00008 -0.00109 -0.00011 -0.00149 -0.00228 47 1D-2 -0.00009 0.00302 -0.00011 0.00630 0.00414 48 16 O 1S 0.00016 0.00103 -0.00007 0.00288 0.00079 49 1PX 0.00071 0.00034 -0.00026 0.00360 -0.00048 50 1PY -0.00003 0.00189 -0.00010 0.00384 -0.00377 51 1PZ 0.00075 -0.01866 -0.00020 -0.03488 -0.00341 52 17 O 1S -0.00010 -0.00258 -0.00012 -0.00553 0.00147 53 1PX -0.00037 -0.01817 -0.00036 -0.03661 0.00822 54 1PY 0.00026 -0.00493 0.00005 -0.00949 0.00552 55 1PZ 0.00056 -0.02757 -0.00033 -0.05306 0.00530 56 18 H 1S 0.00471 -0.00720 0.00016 -0.00022 0.00396 57 19 H 1S -0.00227 0.00461 -0.00289 0.00944 -0.00802 26 27 28 29 30 26 8 H 1S 0.84551 27 9 H 1S -0.01428 0.85668 28 10 C 1S -0.00659 -0.01189 1.13754 29 1PX -0.00744 -0.00806 -0.02479 0.96647 30 1PY 0.00556 0.01020 0.04820 0.02248 1.06756 31 1PZ 0.00347 -0.00326 0.03908 -0.13264 -0.06533 32 11 C 1S 0.00514 -0.00776 -0.02338 0.03054 0.01840 33 1PX 0.00772 -0.01132 0.01420 -0.09532 -0.03113 34 1PY 0.00118 -0.00586 -0.02089 0.04446 0.01605 35 1PZ 0.00001 0.00077 0.01119 -0.13507 -0.05913 36 12 H 1S -0.01187 0.01116 -0.00654 -0.00778 0.00674 37 13 H 1S -0.01126 -0.01430 0.00549 0.00661 -0.00398 38 14 H 1S 0.00082 -0.00294 0.00273 -0.01559 -0.01665 39 15 S 1S 0.00056 -0.00058 0.01088 -0.05903 -0.02220 40 1PX 0.00063 -0.00021 -0.00327 0.00488 0.00302 41 1PY -0.00021 0.00097 0.02826 -0.01462 -0.00229 42 1PZ -0.00068 -0.00094 -0.02223 0.06383 0.02531 43 1D 0 0.00006 -0.00021 0.00168 -0.02177 -0.01061 44 1D+1 -0.00016 -0.00020 -0.00390 0.00339 0.00064 45 1D-1 0.00020 -0.00035 -0.00314 -0.01668 -0.00770 46 1D+2 0.00031 -0.00003 -0.00206 -0.00993 -0.00413 47 1D-2 0.00016 0.00038 0.00207 0.01254 0.00754 48 16 O 1S 0.00011 0.00015 0.00165 0.00293 0.00132 49 1PX 0.00014 0.00049 0.00516 0.00611 0.00187 50 1PY 0.00020 -0.00002 -0.00990 0.00805 0.00191 51 1PZ 0.00037 0.00001 0.00805 -0.04008 -0.01703 52 17 O 1S 0.00020 -0.00051 -0.00928 -0.02944 -0.01449 53 1PX 0.00140 0.00018 0.03926 -0.11969 -0.05410 54 1PY -0.00012 -0.00042 0.02074 -0.07006 -0.01287 55 1PZ 0.00113 -0.00090 0.02599 -0.15474 -0.06292 56 18 H 1S -0.00016 0.00903 0.00983 -0.01074 -0.00590 57 19 H 1S 0.01086 0.00435 0.55934 -0.61353 -0.16695 31 32 33 34 35 31 1PZ 0.91740 32 11 C 1S 0.02290 1.12853 33 1PX -0.10876 -0.06684 1.08297 34 1PY 0.04714 -0.01289 -0.03997 1.17448 35 1PZ -0.22857 -0.00973 0.03895 0.00716 1.15753 36 12 H 1S -0.00233 -0.01000 -0.01203 -0.00587 -0.00364 37 13 H 1S 0.00053 -0.00760 -0.01228 -0.00105 0.00398 38 14 H 1S -0.01261 0.55013 -0.45180 0.46131 0.47593 39 15 S 1S -0.08674 0.00964 -0.04403 0.02682 -0.07135 40 1PX 0.00871 0.06333 -0.09450 0.06355 -0.18044 41 1PY -0.00488 -0.04582 0.09156 -0.02120 0.14915 42 1PZ 0.05782 0.09611 -0.17326 0.09988 -0.21206 43 1D 0 -0.03032 -0.00084 -0.00666 0.00883 0.01042 44 1D+1 -0.00280 0.02120 -0.03380 0.02329 -0.04196 45 1D-1 -0.03193 -0.01117 0.01284 -0.00344 0.00934 46 1D+2 -0.01047 0.00799 -0.01002 0.01664 -0.02840 47 1D-2 0.02400 -0.01163 0.02497 -0.01051 0.04113 48 16 O 1S 0.00812 -0.00025 0.00371 0.00189 -0.00689 49 1PX 0.01961 -0.02983 0.05050 -0.02365 0.05415 50 1PY 0.00758 0.02014 -0.02668 0.00493 -0.06212 51 1PZ -0.05017 -0.05177 0.06768 -0.04614 0.08047 52 17 O 1S -0.04743 0.00576 -0.01835 0.00154 -0.03310 53 1PX -0.16405 -0.01795 0.01107 -0.00046 0.01863 54 1PY -0.08662 0.01489 -0.02994 0.02562 -0.04551 55 1PZ -0.20593 -0.03517 0.03472 -0.02294 0.00751 56 18 H 1S -0.00547 0.54951 -0.16722 -0.79242 -0.00481 57 19 H 1S 0.49681 0.00305 0.00265 0.01362 0.00392 36 37 38 39 40 36 12 H 1S 0.83941 37 13 H 1S -0.01474 0.85873 38 14 H 1S 0.00380 0.01036 0.82140 39 15 S 1S -0.00060 0.00057 0.00040 1.88044 40 1PX 0.00107 0.00078 0.00779 0.14683 0.80198 41 1PY 0.00017 -0.00089 0.00679 -0.16459 -0.06079 42 1PZ 0.00150 0.00189 0.06625 -0.15685 -0.03566 43 1D 0 -0.00021 0.00021 0.00876 0.09414 0.07386 44 1D+1 0.00024 0.00030 0.01163 0.02715 0.06205 45 1D-1 -0.00053 0.00008 -0.00952 0.03328 0.02108 46 1D+2 0.00000 -0.00004 0.00067 -0.00513 -0.07137 47 1D-2 0.00017 -0.00021 0.00095 -0.15336 -0.05427 48 16 O 1S 0.00014 -0.00019 0.00002 0.06718 -0.32786 49 1PX -0.00025 -0.00114 -0.00957 0.14892 -0.46128 50 1PY 0.00006 0.00021 -0.00266 0.13381 -0.38007 51 1PZ -0.00145 -0.00103 -0.02629 -0.00670 0.37241 52 17 O 1S -0.00046 0.00041 -0.00354 0.05191 0.10927 53 1PX -0.00115 0.00062 -0.01254 -0.13724 0.39204 54 1PY -0.00015 0.00003 0.00382 -0.14133 -0.29710 55 1PZ -0.00225 -0.00013 -0.03784 0.03060 0.02167 56 18 H 1S 0.01838 -0.00413 0.01841 0.00028 0.00339 57 19 H 1S -0.00247 0.00041 0.04288 0.00505 -0.00539 41 42 43 44 45 41 1PY 0.82770 42 1PZ 0.03412 0.81843 43 1D 0 -0.08247 -0.02216 0.07272 44 1D+1 -0.01717 -0.05482 0.00433 0.05379 45 1D-1 0.01215 0.01410 0.00922 0.03960 0.04772 46 1D+2 -0.06762 0.01424 0.00033 -0.01445 0.00167 47 1D-2 0.06063 0.07141 -0.11003 -0.02995 -0.03330 48 16 O 1S -0.10294 0.11890 -0.05287 -0.04563 -0.02389 49 1PX -0.24946 0.42720 -0.12508 -0.17383 -0.13347 50 1PY 0.42861 0.15154 0.04275 -0.07163 0.02759 51 1PZ 0.08188 0.46703 0.19222 -0.16022 -0.09044 52 17 O 1S 0.32588 0.03443 -0.06594 -0.00554 -0.01083 53 1PX -0.41338 -0.00025 -0.00838 -0.04443 -0.01391 54 1PY -0.57098 -0.13754 0.20339 0.01455 0.01327 55 1PZ -0.04484 0.57893 0.00821 0.15402 0.23783 56 18 H 1S -0.01821 0.00551 -0.00590 -0.00117 -0.00451 57 19 H 1S 0.03017 -0.01893 0.00079 -0.00525 -0.00656 46 47 48 49 50 46 1D+2 0.09633 47 1D-2 -0.00361 0.20271 48 16 O 1S 0.04777 0.08500 1.87490 49 1PX 0.03639 0.30102 -0.23092 1.49488 50 1PY 0.27631 -0.17093 -0.09822 -0.12705 1.62562 51 1PZ -0.09596 -0.17827 0.07425 0.02065 0.02697 52 17 O 1S -0.05010 0.09099 0.04254 0.06481 -0.07702 53 1PX 0.27388 0.13269 0.06757 0.06189 0.26387 54 1PY 0.06452 -0.35156 -0.07503 -0.06684 0.10481 55 1PZ -0.01071 -0.05011 -0.04429 -0.16108 -0.05441 56 18 H 1S -0.00688 0.00008 0.00019 -0.00191 0.00630 57 19 H 1S -0.00330 0.00361 0.00240 0.01063 -0.00879 51 52 53 54 55 51 1PZ 1.63784 52 17 O 1S -0.05423 1.88484 53 1PX -0.08090 0.08248 1.62253 54 1PY 0.11877 0.21813 -0.14144 1.50550 55 1PZ -0.22061 -0.01642 -0.05336 0.01906 1.62601 56 18 H 1S -0.00008 0.00502 -0.00718 -0.01423 -0.00060 57 19 H 1S 0.01090 -0.00457 -0.00092 0.01002 0.01228 56 57 56 18 H 1S 0.82330 57 19 H 1S 0.00051 0.85241 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10554 2 1PX 0.00000 1.06687 3 1PY 0.00000 0.00000 0.98727 4 1PZ 0.00000 0.00000 0.00000 1.06150 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10996 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.96134 7 1PY 0.00000 1.05512 8 1PZ 0.00000 0.00000 0.94331 9 3 C 1S 0.00000 0.00000 0.00000 1.08701 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99501 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.97831 12 1PZ 0.00000 1.08229 13 4 C 1S 0.00000 0.00000 1.08876 14 1PX 0.00000 0.00000 0.00000 0.90548 15 1PY 0.00000 0.00000 0.00000 0.00000 0.92934 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.87188 17 5 C 1S 0.00000 1.11340 18 1PX 0.00000 0.00000 1.01336 19 1PY 0.00000 0.00000 0.00000 1.07768 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05542 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 1.10838 22 1PX 0.00000 0.99900 23 1PY 0.00000 0.00000 1.00229 24 1PZ 0.00000 0.00000 0.00000 0.94537 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85225 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 8 H 1S 0.84551 27 9 H 1S 0.00000 0.85668 28 10 C 1S 0.00000 0.00000 1.13754 29 1PX 0.00000 0.00000 0.00000 0.96647 30 1PY 0.00000 0.00000 0.00000 0.00000 1.06756 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 1PZ 0.91740 32 11 C 1S 0.00000 1.12853 33 1PX 0.00000 0.00000 1.08297 34 1PY 0.00000 0.00000 0.00000 1.17448 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.15753 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 0.83941 37 13 H 1S 0.00000 0.85873 38 14 H 1S 0.00000 0.00000 0.82140 39 15 S 1S 0.00000 0.00000 0.00000 1.88044 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80198 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 0.82770 42 1PZ 0.00000 0.81843 43 1D 0 0.00000 0.00000 0.07272 44 1D+1 0.00000 0.00000 0.00000 0.05379 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 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 0.09633 47 1D-2 0.00000 0.20271 48 16 O 1S 0.00000 0.00000 1.87490 49 1PX 0.00000 0.00000 0.00000 1.49488 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62562 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 1.63784 52 17 O 1S 0.00000 1.88484 53 1PX 0.00000 0.00000 1.62253 54 1PY 0.00000 0.00000 0.00000 1.50550 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62601 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 0.82330 57 19 H 1S 0.00000 0.85241 Gross orbital populations: 1 1 1 C 1S 1.10554 2 1PX 1.06687 3 1PY 0.98727 4 1PZ 1.06150 5 2 C 1S 1.10996 6 1PX 0.96134 7 1PY 1.05512 8 1PZ 0.94331 9 3 C 1S 1.08701 10 1PX 0.99501 11 1PY 0.97831 12 1PZ 1.08229 13 4 C 1S 1.08876 14 1PX 0.90548 15 1PY 0.92934 16 1PZ 0.87188 17 5 C 1S 1.11340 18 1PX 1.01336 19 1PY 1.07768 20 1PZ 1.05542 21 6 C 1S 1.10838 22 1PX 0.99900 23 1PY 1.00229 24 1PZ 0.94537 25 7 H 1S 0.85225 26 8 H 1S 0.84551 27 9 H 1S 0.85668 28 10 C 1S 1.13754 29 1PX 0.96647 30 1PY 1.06756 31 1PZ 0.91740 32 11 C 1S 1.12853 33 1PX 1.08297 34 1PY 1.17448 35 1PZ 1.15753 36 12 H 1S 0.83941 37 13 H 1S 0.85873 38 14 H 1S 0.82140 39 15 S 1S 1.88044 40 1PX 0.80198 41 1PY 0.82770 42 1PZ 0.81843 43 1D 0 0.07272 44 1D+1 0.05379 45 1D-1 0.04772 46 1D+2 0.09633 47 1D-2 0.20271 48 16 O 1S 1.87490 49 1PX 1.49488 50 1PY 1.62562 51 1PZ 1.63784 52 17 O 1S 1.88484 53 1PX 1.62253 54 1PY 1.50550 55 1PZ 1.62601 56 18 H 1S 0.82330 57 19 H 1S 0.85241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221179 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069724 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142617 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795462 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259850 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055046 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.852253 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845511 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.088981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543509 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858731 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821401 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801817 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633244 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638873 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823295 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 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 0.852414 Mulliken charges: 1 1 C -0.221179 2 C -0.069724 3 C -0.142617 4 C 0.204538 5 C -0.259850 6 C -0.055046 7 H 0.147747 8 H 0.154489 9 H 0.143319 10 C -0.088981 11 C -0.543509 12 H 0.160588 13 H 0.141269 14 H 0.178599 15 S 1.198183 16 O -0.633244 17 O -0.638873 18 H 0.176705 19 H 0.147586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066690 2 C 0.073595 3 C -0.142617 4 C 0.204538 5 C -0.099262 6 C 0.086223 10 C 0.206352 11 C -0.188205 15 S 1.198183 16 O -0.633244 17 O -0.638873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8217 Y= 0.5581 Z= -0.3804 Tot= 2.9015 N-N= 3.373186169392D+02 E-N=-6.031544535825D+02 KE=-3.430452208688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168732 -0.903636 2 O -1.101657 -1.079903 3 O -1.080517 -0.892960 4 O -1.018429 -1.014021 5 O -0.992415 -1.003310 6 O -0.905662 -0.908833 7 O -0.848927 -0.859808 8 O -0.775892 -0.777232 9 O -0.747678 -0.660472 10 O -0.716795 -0.679374 11 O -0.636863 -0.621386 12 O -0.613528 -0.578988 13 O -0.593757 -0.609623 14 O -0.561418 -0.453710 15 O -0.544897 -0.420733 16 O -0.540161 -0.425844 17 O -0.531523 -0.525536 18 O -0.518615 -0.427096 19 O -0.513119 -0.530773 20 O -0.496811 -0.469504 21 O -0.481665 -0.445762 22 O -0.457816 -0.442649 23 O -0.443664 -0.332478 24 O -0.436223 -0.436688 25 O -0.427605 -0.277476 26 O -0.401418 -0.384019 27 O -0.380375 -0.366182 28 O -0.343876 -0.288716 29 O -0.312819 -0.335549 30 V -0.038846 -0.289086 31 V -0.013131 -0.177999 32 V 0.022826 -0.163942 33 V 0.030635 -0.238705 34 V 0.040716 -0.195532 35 V 0.088647 -0.205739 36 V 0.100888 -0.069081 37 V 0.138640 -0.214487 38 V 0.140123 -0.210231 39 V 0.156066 -0.225797 40 V 0.165497 -0.197054 41 V 0.179558 -0.216319 42 V 0.185468 -0.207784 43 V 0.189841 -0.214349 44 V 0.203135 -0.217385 45 V 0.205673 -0.239005 46 V 0.209832 -0.244650 47 V 0.210855 -0.255807 48 V 0.212356 -0.238441 49 V 0.219684 -0.221988 50 V 0.221226 -0.212590 51 V 0.222682 -0.224509 52 V 0.234458 -0.256072 53 V 0.279165 -0.063836 54 V 0.288571 -0.119635 55 V 0.294471 -0.095725 56 V 0.299802 -0.102754 57 V 0.331021 -0.035790 Total kinetic energy from orbitals=-3.430452208688D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|SJH115|20-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.5930116424 ,0.2259360761,-0.1431290027|C,-2.4976488204,1.1272389806,0.3077589047| C,-3.7511924255,0.7107608505,0.9264454909|C,-4.0324896982,-0.718341443 8,1.0183789526|C,-3.0253439363,-1.6393627143,0.4968053174|C,-1.8658713 758,-1.1924536202,-0.0418267634|H,-4.6026253414,2.6860306257,1.0055557 15|H,-0.6499942401,0.5328839156,-0.5898132134|H,-2.3146001832,2.199816 9218,0.2332322122|C,-4.7019802954,1.6383888021,1.2647053756|C,-5.25153 93925,-1.1855868727,1.4397463581|H,-3.2399866655,-2.7042241589,0.57723 30695|H,-1.1073666777,-1.8813687412,-0.414001537|H,-5.8911719246,-0.63 58847128,2.122446171|S,-6.5785227223,-0.2903112678,-0.2792772365|O,-7. 85123954,-0.8022370082,0.116961117|O,-6.0766319991,1.0711285775,-0.185 8964977|H,-5.4933666134,-2.2407668981,1.4290993704|H,-5.5387030562,1.4 364925581,1.9234951962||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00372 77|RMSD=8.605e-009|RMSF=4.184e-005|Dipole=1.1096235,0.2401142,-0.11897 28|PG=C01 [X(C8H8O2S1)]||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:05:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5930116424,0.2259360761,-0.1431290027 C,0,-2.4976488204,1.1272389806,0.3077589047 C,0,-3.7511924255,0.7107608505,0.9264454909 C,0,-4.0324896982,-0.7183414438,1.0183789526 C,0,-3.0253439363,-1.6393627143,0.4968053174 C,0,-1.8658713758,-1.1924536202,-0.0418267634 H,0,-4.6026253414,2.6860306257,1.005555715 H,0,-0.6499942401,0.5328839156,-0.5898132134 H,0,-2.3146001832,2.1998169218,0.2332322122 C,0,-4.7019802954,1.6383888021,1.2647053756 C,0,-5.2515393925,-1.1855868727,1.4397463581 H,0,-3.2399866655,-2.7042241589,0.5772330695 H,0,-1.1073666777,-1.8813687412,-0.414001537 H,0,-5.8911719246,-0.6358847128,2.122446171 S,0,-6.5785227223,-0.2903112678,-0.2792772365 O,0,-7.85123954,-0.8022370082,0.116961117 O,0,-6.0766319991,1.0711285775,-0.1858964977 H,0,-5.4933666134,-2.2407668981,1.4290993704 H,0,-5.5387030562,1.4364925581,1.9234951962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4479 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4586 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3707 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.461 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.454 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1837 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8752 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9411 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6861 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3087 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0021 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1616 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5009 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.8932 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.512 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6109 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4973 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6083 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0053 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3767 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8242 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6481 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5277 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.112 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 95.8475 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.0129 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 99.0704 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 113.338 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 82.1103 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.9929 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 121.8335 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 111.6101 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7217 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 121.9331 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1695 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4979 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9566 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.376 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2837 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7588 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.5951 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3625 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6768 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.0953 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.9631 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.5446 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7729 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.1832 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.1604 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2042 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.8399 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 110.3985 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -165.1882 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.3698 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -61.8112 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 22.6022 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.6153 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4983 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.6539 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.4631 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.4143 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 174.6738 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.8372 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 1.9252 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1795 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8646 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9862 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0304 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 56.6634 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) -179.4555 calculate D2E/DX2 analytically ! ! D37 D(19,10,17,15) -66.9432 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 104.2569 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593012 0.225936 -0.143129 2 6 0 -2.497649 1.127239 0.307759 3 6 0 -3.751192 0.710761 0.926445 4 6 0 -4.032490 -0.718341 1.018379 5 6 0 -3.025344 -1.639363 0.496805 6 6 0 -1.865871 -1.192454 -0.041827 7 1 0 -4.602625 2.686031 1.005556 8 1 0 -0.649994 0.532884 -0.589813 9 1 0 -2.314600 2.199817 0.233232 10 6 0 -4.701980 1.638389 1.264705 11 6 0 -5.251539 -1.185587 1.439746 12 1 0 -3.239987 -2.704224 0.577233 13 1 0 -1.107367 -1.881369 -0.414002 14 1 0 -5.891172 -0.635885 2.122446 15 16 0 -6.578523 -0.290311 -0.279277 16 8 0 -7.851240 -0.802237 0.116961 17 8 0 -6.076632 1.071129 -0.185896 18 1 0 -5.493367 -2.240767 1.429099 19 1 0 -5.538703 1.436493 1.923495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.456988 1.458629 0.000000 4 C 2.862135 2.503375 1.459422 0.000000 5 C 2.437300 2.822815 2.496904 1.461048 0.000000 6 C 1.447945 2.429470 2.848546 2.458262 1.354337 7 H 4.053309 2.710660 2.152414 3.451807 4.632027 8 H 1.087670 2.138392 3.456604 3.948813 3.397305 9 H 2.135075 1.090635 2.182116 3.476097 3.913301 10 C 3.693603 2.456847 1.370734 2.462331 3.760909 11 C 4.228796 3.770209 2.471974 1.371842 2.459877 12 H 3.437628 3.912006 3.470649 2.183209 1.089252 13 H 2.179440 3.391982 3.937734 3.458423 2.137001 14 H 4.934546 4.232930 2.797031 2.163438 3.444219 15 S 5.014017 4.359770 3.232601 2.889534 3.879088 16 O 6.347456 5.693875 4.444639 3.924595 4.912670 17 O 4.562788 3.613304 2.602852 2.971700 4.138019 18 H 4.875376 4.644910 3.464007 2.149566 2.705919 19 H 4.615719 3.457492 2.171633 2.780508 4.220581 6 7 8 9 10 6 C 0.000000 7 H 4.861016 0.000000 8 H 2.180696 4.775409 0.000000 9 H 3.432858 2.463320 2.495392 0.000000 10 C 4.214761 1.083782 4.591293 2.660587 0.000000 11 C 3.695653 3.949561 5.314741 4.641363 2.882272 12 H 2.134685 5.576297 4.306846 5.002429 4.633393 13 H 1.090159 5.923944 2.463476 4.304927 5.303583 14 H 4.604008 3.734022 6.016005 4.939858 2.705959 15 S 4.804095 3.796522 5.993458 4.964317 3.102447 16 O 6.000176 4.848825 7.357990 6.299224 4.146300 17 O 4.782788 2.490013 5.468204 3.949999 2.077426 18 H 4.052321 5.024554 5.935268 5.590478 3.962470 19 H 4.925804 1.811132 5.570700 3.719475 1.083915 11 12 13 14 15 11 C 0.000000 12 H 2.663932 0.000000 13 H 4.592892 2.491527 0.000000 14 H 1.085072 3.700607 5.556041 0.000000 15 S 2.348924 4.207898 5.699400 2.521933 0.000000 16 O 2.941965 5.009297 6.850275 2.809183 1.427894 17 O 2.901079 4.783535 5.784710 2.876932 1.454006 18 H 1.082589 2.453200 4.771078 1.792938 2.810764 19 H 2.681749 4.923622 6.009063 2.111531 2.985847 16 17 18 19 16 O 0.000000 17 O 2.598163 0.000000 18 H 3.057882 3.730558 0.000000 19 H 3.690976 2.207349 3.710623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010827 0.271352 -0.592402 2 6 0 2.130658 1.197332 -0.143093 3 6 0 0.885360 0.815581 0.513489 4 6 0 0.584374 -0.606296 0.646095 5 6 0 1.565094 -1.555289 0.124306 6 6 0 2.718654 -1.139729 -0.450880 7 1 0 0.066327 2.805431 0.564179 8 1 0 3.947973 0.552622 -1.067451 9 1 0 2.328368 2.264802 -0.247511 10 6 0 -0.043115 1.765937 0.850636 11 6 0 -0.631734 -1.044019 1.105910 12 1 0 1.336056 -2.614404 0.235147 13 1 0 3.457801 -1.849223 -0.823341 14 1 0 -1.247084 -0.468205 1.789403 15 16 0 -1.983819 -0.168817 -0.603865 16 8 0 -3.254833 -0.650946 -0.166883 17 8 0 -1.459121 1.186321 -0.554593 18 1 0 -0.889882 -2.095186 1.126104 19 1 0 -0.867544 1.593019 1.532755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115133 0.6908946 0.5919670 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.689638892759 0.512780905252 -1.119477392508 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 4.026360123893 2.262629260222 -0.270406197029 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 1.673088823808 1.541225607588 0.970353202098 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 1.104307656199 -1.145733919997 1.220942428365 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 2.957599559595 -2.939070117034 0.234904790084 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 5.137511512635 -2.153776147507 -0.852039337282 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 H7 Shell 7 S 6 bf 25 - 25 0.125340692660 5.301496917653 1.066143546505 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 H8 Shell 8 S 6 bf 26 - 26 7.460586860632 1.044303793639 -2.017189925861 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 H9 Shell 9 S 6 bf 27 - 27 4.399977380676 4.279855251980 -0.467727352636 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 C10 Shell 10 SP 6 bf 28 - 31 -0.081475444706 3.337137732431 1.607469121844 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 C11 Shell 11 SP 6 bf 32 - 35 -1.193804064920 -1.972910681734 2.089867040739 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 H12 Shell 12 S 6 bf 36 - 36 2.524779290355 -4.940508328231 0.444363846201 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 6.534297248027 -3.494524838128 -1.555889889373 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 -2.356646899974 -0.884778849443 3.381482522346 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 -3.748874177940 -0.319017025257 -1.141140147615 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 -6.150743685143 -1.230109973943 -0.315362683922 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 -2.757338361518 2.241821159345 -1.048029718195 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 -1.681632736433 -3.959327064814 2.128028914899 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 -1.639420971197 3.010370202909 2.896487978839 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 337.3186169392 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: "H:\3rd year lab\Comp\Exercise 3\DA\exo\TSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372768282398E-02 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 0.9999 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=3.23D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.46D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.49D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.80D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.16 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 -- -1.16873 -1.10166 -1.08052 -1.01843 -0.99242 Alpha occ. eigenvalues -- -0.90566 -0.84893 -0.77589 -0.74768 -0.71680 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54016 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45782 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38037 -0.34388 -0.31282 Alpha virt. eigenvalues -- -0.03885 -0.01313 0.02283 0.03063 0.04072 Alpha virt. eigenvalues -- 0.08865 0.10089 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17956 0.18547 0.18984 0.20314 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21086 0.21236 0.21968 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23446 0.27917 0.28857 Alpha virt. eigenvalues -- 0.29447 0.29980 0.33102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10166 -1.08052 -1.01843 -0.99242 1 1 C 1S 0.00692 0.28459 -0.16327 0.35608 0.19426 2 1PX -0.00476 -0.10057 0.04684 -0.03782 -0.05230 3 1PY -0.00079 -0.01984 0.01452 -0.06044 0.13283 4 1PZ 0.00206 0.05058 -0.02429 0.01929 0.02717 5 2 C 1S 0.01235 0.31339 -0.14620 0.12597 0.39192 6 1PX -0.00715 -0.03506 -0.00821 0.14043 -0.02523 7 1PY -0.00487 -0.10200 0.05330 -0.09070 0.00514 8 1PZ 0.00258 0.01685 0.00184 -0.06985 0.01305 9 3 C 1S 0.04705 0.38664 -0.09352 -0.29596 0.27776 10 1PX -0.02076 0.01409 -0.05374 0.17130 0.05053 11 1PY -0.01162 -0.05890 0.02782 -0.02832 0.20609 12 1PZ 0.00198 -0.02345 0.01595 -0.07351 -0.03545 13 4 C 1S 0.06754 0.38705 -0.10575 -0.27124 -0.31953 14 1PX -0.02937 0.04244 -0.05035 0.15113 0.04384 15 1PY 0.00788 0.04430 0.00593 -0.07176 0.19094 16 1PZ -0.00164 -0.03435 0.01763 -0.06428 -0.00614 17 5 C 1S 0.02046 0.31367 -0.15213 0.15267 -0.36905 18 1PX -0.01012 0.00938 -0.02583 0.16214 0.04603 19 1PY 0.00879 0.11238 -0.04604 0.01494 -0.01341 20 1PZ 0.00328 -0.00471 0.01079 -0.07966 -0.02221 21 6 C 1S 0.00816 0.29053 -0.16778 0.37539 -0.14917 22 1PX -0.00532 -0.08269 0.03728 -0.01584 0.09565 23 1PY 0.00230 0.06408 -0.03369 0.06214 0.10128 24 1PZ 0.00229 0.04141 -0.01936 0.00846 -0.04704 25 7 H 1S 0.00919 0.06771 0.00098 -0.12334 0.14058 26 8 H 1S 0.00115 0.08090 -0.05034 0.13533 0.07816 27 9 H 1S 0.00348 0.09745 -0.04396 0.02726 0.18069 28 10 C 1S 0.03905 0.20240 0.00441 -0.35170 0.29811 29 1PX -0.00705 0.05691 -0.03665 -0.04897 0.08988 30 1PY -0.02377 -0.08025 0.00035 0.08839 -0.01659 31 1PZ -0.00396 -0.02784 -0.00593 0.00467 -0.03656 32 11 C 1S 0.09254 0.17715 -0.02923 -0.29983 -0.30764 33 1PX -0.01508 0.09348 -0.01906 -0.07329 -0.10413 34 1PY 0.02791 0.04495 0.00934 -0.06393 0.01438 35 1PZ -0.02724 -0.03528 0.00456 0.01844 0.03991 36 12 H 1S 0.00778 0.09564 -0.04685 0.04004 -0.16976 37 13 H 1S 0.00148 0.08380 -0.05251 0.14486 -0.06097 38 14 H 1S 0.05521 0.06383 -0.00556 -0.13617 -0.09474 39 15 S 1S 0.62411 -0.03486 0.04124 0.03674 -0.00787 40 1PX -0.15322 0.15543 0.28722 -0.00750 -0.03910 41 1PY 0.12473 0.09515 0.32010 0.08980 0.01910 42 1PZ 0.11738 -0.01008 -0.05789 -0.04710 -0.01494 43 1D 0 -0.05501 0.00333 -0.01131 -0.01132 -0.00326 44 1D+1 -0.02973 0.01634 0.02720 -0.00321 -0.00485 45 1D-1 -0.01119 0.00663 0.01359 0.00005 0.00207 46 1D+2 0.00548 -0.02475 -0.07264 -0.01774 0.00299 47 1D-2 0.07474 -0.00615 0.00821 0.01075 0.00620 48 16 O 1S 0.47658 -0.24378 -0.49707 -0.03434 0.04957 49 1PX 0.23625 -0.07405 -0.13657 -0.01028 0.00387 50 1PY 0.11700 -0.02564 -0.02508 0.01214 0.00985 51 1PZ -0.06846 0.03245 0.05112 -0.00949 -0.00913 52 17 O 1S 0.40292 0.17193 0.59223 0.15148 0.03329 53 1PX -0.10520 0.01919 -0.04833 -0.06495 0.01670 54 1PY -0.21443 -0.04566 -0.17583 -0.05220 0.01450 55 1PZ 0.01645 0.01605 -0.00715 -0.04664 0.01555 56 18 H 1S 0.03375 0.05445 -0.01878 -0.10082 -0.13823 57 19 H 1S 0.03052 0.07827 0.01726 -0.15469 0.09036 6 7 8 9 10 O O O O O Eigenvalues -- -0.90566 -0.84893 -0.77589 -0.74768 -0.71680 1 1 C 1S -0.25332 0.30976 0.09785 -0.16783 0.18871 2 1PX 0.03504 0.12678 0.06207 -0.05789 0.07494 3 1PY -0.20858 -0.13697 -0.22855 -0.06907 0.10493 4 1PZ -0.01928 -0.06660 -0.03095 0.02951 -0.03899 5 2 C 1S -0.29640 -0.17195 -0.28255 0.08111 -0.10912 6 1PX -0.14321 0.15742 -0.06840 -0.15541 0.19427 7 1PY 0.05004 -0.02316 -0.18793 0.05894 -0.06541 8 1PZ 0.07041 -0.08481 0.03765 0.08276 -0.10086 9 3 C 1S 0.10519 -0.20158 0.22717 0.13990 -0.15581 10 1PX -0.14450 -0.18319 -0.10344 0.08943 -0.12488 11 1PY 0.13545 0.11245 -0.28256 0.08301 -0.06006 12 1PZ 0.06290 0.08337 0.06115 -0.03751 0.06823 13 4 C 1S -0.15301 -0.16651 0.20027 -0.16266 0.13015 14 1PX 0.14886 -0.23832 0.02319 -0.05172 0.10680 15 1PY 0.04238 -0.03086 0.31808 0.09736 -0.10789 16 1PZ -0.06099 0.10577 0.00150 0.00072 -0.07656 17 5 C 1S 0.26829 -0.20918 -0.29716 -0.04864 0.12723 18 1PX 0.17805 0.11893 0.02569 0.16429 -0.19340 19 1PY -0.03353 -0.05228 0.20079 -0.04626 0.03850 20 1PZ -0.08741 -0.06507 -0.00808 -0.09059 0.09378 21 6 C 1S 0.30814 0.26570 0.10559 0.14548 -0.19175 22 1PX -0.08560 0.18392 0.14766 0.00133 -0.05208 23 1PY -0.16061 0.08746 0.17023 -0.11668 0.12766 24 1PZ 0.04246 -0.09409 -0.07196 -0.00370 0.02519 25 7 H 1S 0.17375 0.12867 -0.17568 -0.08341 0.13065 26 8 H 1S -0.12187 0.19841 0.04962 -0.12430 0.15274 27 9 H 1S -0.12273 -0.06708 -0.24894 0.04958 -0.06184 28 10 C 1S 0.37839 0.26297 -0.15402 -0.11639 0.20956 29 1PX 0.01652 -0.09878 0.03099 0.14312 -0.11428 30 1PY 0.00059 0.04045 -0.18317 -0.06416 0.09308 31 1PZ -0.00077 0.05376 0.00325 -0.01966 0.09780 32 11 C 1S -0.32722 0.32719 -0.16770 0.10098 -0.24098 33 1PX -0.03947 -0.09161 0.07834 -0.16432 0.11436 34 1PY 0.00044 0.01061 0.15466 0.00906 0.03070 35 1PZ 0.01145 0.05288 -0.03184 0.01550 -0.11709 36 12 H 1S 0.11187 -0.08055 -0.25495 -0.02141 0.06545 37 13 H 1S 0.15553 0.17751 0.05644 0.11274 -0.16631 38 14 H 1S -0.12876 0.21033 -0.07591 0.10791 -0.17719 39 15 S 1S -0.03714 0.01417 0.00794 0.41389 0.31705 40 1PX -0.04398 0.04526 -0.00498 0.07479 0.00705 41 1PY 0.01865 -0.04689 0.01636 -0.03754 -0.00535 42 1PZ -0.01787 0.06678 -0.02189 0.00015 -0.04348 43 1D 0 -0.00343 0.01118 -0.00360 0.00860 -0.00014 44 1D+1 -0.00512 0.00718 -0.00103 0.00662 0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00335 0.00608 46 1D+2 0.00530 0.00477 0.00184 -0.00834 0.00241 47 1D-2 0.00600 -0.00887 0.00420 -0.00763 -0.00220 48 16 O 1S 0.06765 -0.04547 0.00983 -0.41209 -0.29645 49 1PX -0.00663 0.01564 -0.00521 0.19164 0.15646 50 1PY 0.00846 -0.01254 0.00731 0.05151 0.06843 51 1PZ -0.00957 0.02529 -0.01154 -0.04644 -0.07759 52 17 O 1S 0.05049 -0.04619 -0.03670 -0.41138 -0.30353 53 1PX 0.03126 0.04677 -0.00920 -0.08623 -0.05601 54 1PY 0.03603 0.02009 -0.03591 -0.24656 -0.16213 55 1PZ 0.03226 0.06665 -0.02039 -0.03952 0.01669 56 18 H 1S -0.14467 0.15786 -0.17705 0.06748 -0.15044 57 19 H 1S 0.16113 0.18874 -0.07491 -0.11660 0.17101 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 1 1 C 1S 0.04183 -0.02305 -0.19246 -0.01169 -0.01722 2 1PX 0.32500 -0.00223 -0.13979 0.00275 0.14035 3 1PY 0.04229 0.31657 -0.03666 -0.02908 0.02796 4 1PZ -0.16618 0.00455 0.07117 -0.09370 -0.02212 5 2 C 1S 0.00206 0.07563 0.17456 0.00569 0.01397 6 1PX -0.00471 0.25142 0.03373 -0.08433 -0.05723 7 1PY 0.27972 0.06204 0.22373 0.04688 0.00826 8 1PZ 0.00072 -0.12393 -0.01614 -0.08639 0.08594 9 3 C 1S 0.09592 -0.01557 -0.21244 -0.01731 0.06747 10 1PX -0.11857 -0.18835 0.11594 -0.07684 0.14006 11 1PY 0.14144 -0.20249 -0.13187 -0.00402 -0.14853 12 1PZ 0.05573 0.10830 -0.04883 -0.23942 0.02322 13 4 C 1S 0.10299 -0.02733 0.21074 0.00376 0.03512 14 1PX -0.15028 -0.07584 -0.14913 -0.06087 0.17229 15 1PY -0.07300 0.27015 -0.03602 -0.01855 0.08693 16 1PZ 0.06402 0.05649 0.06095 -0.23564 0.05456 17 5 C 1S 0.00754 0.07970 -0.17720 -0.00437 0.00149 18 1PX -0.12538 0.20474 0.06607 -0.09685 -0.06548 19 1PY -0.25007 -0.18296 0.20867 0.02393 -0.07546 20 1PZ 0.05728 -0.09883 -0.03342 -0.08269 0.11015 21 6 C 1S 0.03268 -0.03110 0.18269 0.00439 -0.02844 22 1PX 0.27514 -0.12712 0.11005 0.00959 0.16880 23 1PY -0.18984 -0.27654 -0.12774 0.00342 -0.10042 24 1PZ -0.14145 0.06494 -0.05630 -0.09730 -0.02878 25 7 H 1S -0.06891 -0.22918 0.17236 0.00523 -0.01028 26 8 H 1S 0.25657 0.03838 -0.20747 0.01904 0.09041 27 9 H 1S 0.17841 0.10809 0.25043 0.03110 0.00005 28 10 C 1S -0.05899 -0.05714 0.02327 -0.05250 -0.03549 29 1PX 0.23427 -0.18037 -0.20854 -0.08218 -0.12996 30 1PY -0.11903 -0.26776 0.27718 -0.01634 0.03418 31 1PZ -0.09850 0.13156 0.08009 -0.24772 0.06091 32 11 C 1S -0.07093 -0.06154 -0.02576 -0.06325 -0.01146 33 1PX 0.25874 -0.06933 0.28165 -0.06730 -0.09006 34 1PY 0.00763 0.30600 0.17528 -0.00300 -0.04041 35 1PZ -0.12413 0.06824 -0.11833 -0.26261 0.15580 36 12 H 1S 0.17876 0.11326 -0.24420 -0.01037 0.07221 37 13 H 1S 0.25360 0.03095 0.21562 0.02959 0.12411 38 14 H 1S -0.18727 0.13682 -0.10470 -0.11343 0.08592 39 15 S 1S 0.00363 -0.03350 0.02007 0.07738 -0.01217 40 1PX -0.01558 0.05019 -0.02922 0.20604 -0.31411 41 1PY 0.03568 0.00331 0.01842 -0.30804 -0.12417 42 1PZ -0.10644 0.12516 -0.02467 0.27366 0.02435 43 1D 0 -0.01296 0.00984 -0.00222 0.01959 0.00898 44 1D+1 -0.00110 0.00387 0.00299 -0.01030 -0.02041 45 1D-1 -0.00620 0.01344 0.00594 0.00226 -0.00242 46 1D+2 -0.00128 0.00339 0.00628 0.03318 0.04821 47 1D-2 0.00734 0.00049 -0.00744 0.03781 -0.02837 48 16 O 1S 0.03604 0.03203 -0.02080 -0.06373 -0.31558 49 1PX -0.04661 -0.01048 0.00239 0.27860 0.38469 50 1PY 0.00601 -0.00699 0.03697 -0.20116 0.17761 51 1PZ -0.05927 0.09076 -0.04095 0.17358 -0.19097 52 17 O 1S -0.01702 -0.02843 -0.01988 0.12516 0.22150 53 1PX -0.02618 0.04995 -0.03873 0.42059 -0.07932 54 1PY -0.04991 -0.03382 0.02348 0.09004 0.47051 55 1PZ -0.11498 0.14721 0.01691 0.27902 0.06392 56 18 H 1S -0.07763 -0.20238 -0.17713 -0.01974 0.04167 57 19 H 1S -0.18781 0.15702 0.12324 -0.08729 0.08489 16 17 18 19 20 O O O O O Eigenvalues -- -0.54016 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02300 -0.03172 0.03746 0.05226 0.02155 2 1PX 0.17147 0.28854 -0.16329 0.09466 0.01689 3 1PY -0.10715 -0.03491 -0.10637 0.05693 -0.30627 4 1PZ -0.05841 -0.13623 0.06933 -0.07957 0.14923 5 2 C 1S 0.02208 -0.06567 -0.00330 -0.07176 0.04162 6 1PX -0.16008 0.05991 0.04445 -0.07654 -0.06133 7 1PY 0.09051 0.44770 -0.00633 -0.10630 0.13160 8 1PZ 0.11889 -0.02121 -0.03963 -0.00689 0.19115 9 3 C 1S 0.02520 -0.03891 -0.03186 -0.00668 -0.05849 10 1PX 0.20703 -0.13903 -0.14147 0.08167 0.13468 11 1PY -0.06182 0.03767 0.26103 -0.05192 0.17089 12 1PZ -0.04444 0.09122 0.04460 -0.11533 0.11241 13 4 C 1S 0.02187 0.05035 -0.03272 0.02940 -0.03624 14 1PX 0.19967 0.19961 -0.21600 -0.09585 0.00932 15 1PY -0.03150 -0.01144 -0.16557 0.11232 -0.15890 16 1PZ -0.06490 -0.05149 0.09536 0.05420 0.16788 17 5 C 1S 0.02205 0.06662 0.00120 0.05269 0.06206 18 1PX -0.19102 0.11511 0.05715 0.08158 -0.08338 19 1PY -0.00769 0.43541 -0.00584 -0.11313 -0.10056 20 1PZ 0.12516 -0.02550 -0.03830 -0.04630 0.20968 21 6 C 1S -0.02340 0.02697 0.03763 -0.05879 0.00787 22 1PX 0.20341 -0.22852 -0.12223 -0.10174 0.11251 23 1PY 0.01493 0.07480 0.17705 -0.02872 0.30328 24 1PZ -0.07576 0.13354 0.05222 0.03678 0.10498 25 7 H 1S 0.00409 -0.01026 -0.11670 0.35530 -0.13426 26 8 H 1S 0.09398 0.19801 -0.12688 0.12690 -0.08579 27 9 H 1S 0.04854 0.29755 -0.00155 -0.11603 0.09880 28 10 C 1S -0.02904 -0.02074 -0.01276 -0.02969 -0.03304 29 1PX -0.12151 0.11881 0.15991 0.17499 -0.02614 30 1PY 0.07107 -0.04028 -0.19338 0.42937 -0.11881 31 1PZ 0.10529 -0.05695 -0.09954 -0.26534 0.13853 32 11 C 1S -0.04934 0.01748 0.00548 0.03644 -0.03570 33 1PX -0.14375 -0.15053 0.23121 -0.02178 0.04170 34 1PY 0.00259 0.00548 0.08245 0.42842 0.35545 35 1PZ 0.06623 0.12170 -0.08419 0.12024 0.14591 36 12 H 1S 0.05601 -0.28769 -0.01024 0.08322 0.13075 37 13 H 1S 0.10268 -0.16867 -0.14372 -0.08167 -0.11755 38 14 H 1S 0.08136 0.12166 -0.09421 0.22132 0.17260 39 15 S 1S -0.08460 -0.01281 -0.09975 -0.00950 0.04072 40 1PX 0.06156 -0.02724 -0.21424 -0.00953 0.10212 41 1PY 0.22055 -0.00718 0.14136 0.03357 -0.15840 42 1PZ 0.34447 0.01241 0.26336 0.04921 -0.04012 43 1D 0 0.02517 0.00340 0.01995 0.01328 -0.00743 44 1D+1 -0.00736 -0.00590 -0.02284 -0.00839 0.00144 45 1D-1 0.03561 -0.00640 0.02988 -0.00824 -0.01533 46 1D+2 -0.04119 0.00032 0.02524 0.00630 -0.00603 47 1D-2 -0.03917 -0.00126 -0.06342 -0.01598 0.05733 48 16 O 1S 0.08863 -0.02421 -0.14030 -0.00540 0.01107 49 1PX -0.13312 0.03730 0.13300 0.00419 0.10310 50 1PY 0.13611 0.01147 0.36550 0.06551 -0.26220 51 1PZ 0.40496 0.00912 0.15453 0.07336 -0.04539 52 17 O 1S -0.16432 0.02501 0.01453 -0.00389 0.05782 53 1PX -0.19814 -0.01111 -0.20884 -0.02459 0.17646 54 1PY -0.20133 0.03674 0.17312 0.03485 -0.02627 55 1PZ 0.33170 -0.03063 0.28050 -0.05388 -0.05920 56 18 H 1S -0.00219 0.02410 -0.09950 -0.26685 -0.26914 57 19 H 1S 0.11047 -0.09502 -0.11384 -0.27065 0.09135 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45782 -0.44366 -0.43622 -0.42761 1 1 C 1S -0.00068 0.02940 0.00119 0.01653 -0.00454 2 1PX 0.11177 0.29575 -0.13540 -0.05891 0.06681 3 1PY 0.17356 -0.04810 -0.01395 -0.28566 0.03135 4 1PZ 0.30583 -0.09949 -0.15124 0.10441 -0.00084 5 2 C 1S -0.03158 0.00250 -0.00449 -0.01520 0.01764 6 1PX 0.23989 -0.26197 0.01382 0.13279 -0.06601 7 1PY -0.11460 0.01797 0.01584 0.26987 -0.04022 8 1PZ 0.21795 0.21399 -0.10054 -0.01760 0.06266 9 3 C 1S 0.01849 0.06402 0.00564 0.01663 -0.00821 10 1PX 0.05926 0.29424 -0.00175 -0.14395 0.08572 11 1PY 0.00148 -0.02056 0.00568 -0.33087 0.04484 12 1PZ 0.28383 -0.05574 0.14464 0.07577 -0.03821 13 4 C 1S 0.03780 -0.05380 0.01227 0.00549 -0.01498 14 1PX 0.07146 -0.27050 -0.02491 -0.03312 -0.02917 15 1PY 0.00965 0.07300 0.01648 0.36173 -0.06451 16 1PZ 0.21234 0.05720 -0.09285 0.02038 -0.01193 17 5 C 1S -0.04243 -0.00914 0.00399 -0.02364 0.00196 18 1PX 0.21445 0.27133 -0.14780 0.06145 0.02144 19 1PY 0.06223 -0.09348 -0.01160 -0.31838 0.04165 20 1PZ 0.22249 -0.18797 -0.20577 0.01901 -0.00883 21 6 C 1S 0.00764 -0.02963 0.00492 0.01689 -0.00619 22 1PX 0.10787 -0.27370 -0.08965 0.02552 -0.01667 23 1PY -0.15879 0.03991 0.02218 0.30210 -0.04317 24 1PZ 0.29516 0.12280 -0.25714 0.06193 0.02589 25 7 H 1S 0.10322 -0.04797 -0.00518 0.13773 -0.06894 26 8 H 1S 0.00460 0.25193 -0.04485 -0.13501 0.05463 27 9 H 1S -0.08706 -0.04113 0.02067 0.25064 -0.04235 28 10 C 1S 0.01490 -0.04253 0.02820 -0.02442 0.00998 29 1PX 0.19521 -0.17639 0.12814 -0.02850 -0.08276 30 1PY 0.11349 0.04575 0.02202 0.15777 -0.05365 31 1PZ 0.01101 0.19485 0.22465 -0.05651 0.10271 32 11 C 1S -0.02401 0.05172 -0.01370 -0.02077 0.00821 33 1PX 0.10958 0.19438 -0.05728 -0.05883 0.03004 34 1PY -0.16178 -0.06836 0.04846 -0.19307 0.01661 35 1PZ -0.03692 -0.22962 -0.06898 -0.07010 -0.02711 36 12 H 1S -0.08608 0.00676 0.01898 0.24480 -0.03917 37 13 H 1S 0.06459 -0.23262 0.01413 -0.16635 0.00326 38 14 H 1S -0.14460 -0.18621 0.01151 -0.11214 -0.00516 39 15 S 1S 0.00299 0.01124 -0.01797 0.00771 0.00310 40 1PX 0.09545 0.01161 0.00028 0.00709 0.04672 41 1PY -0.09185 -0.04031 -0.07097 0.02441 0.05027 42 1PZ 0.17114 0.00195 0.05490 0.00536 -0.01198 43 1D 0 0.00796 -0.00360 0.03132 0.01090 0.03946 44 1D+1 -0.03645 0.01693 -0.06059 -0.02028 -0.10762 45 1D-1 -0.02117 0.00878 -0.08747 -0.01381 -0.08236 46 1D+2 -0.03757 -0.02602 -0.10865 0.01883 0.12384 47 1D-2 0.03406 -0.00729 -0.01672 -0.01912 -0.02599 48 16 O 1S -0.00412 0.00581 -0.00711 0.00193 -0.00334 49 1PX 0.19617 -0.00444 0.23703 -0.00873 0.07413 50 1PY -0.19317 -0.11365 -0.32099 0.12430 0.52307 51 1PZ 0.29186 -0.03234 0.41221 0.09680 0.36450 52 17 O 1S 0.03707 0.01447 0.05359 -0.00934 0.00346 53 1PX 0.02664 -0.11551 -0.39737 0.04733 0.44644 54 1PY -0.04242 0.04149 0.16353 0.00966 0.00272 55 1PZ 0.03254 0.07077 -0.38022 -0.08653 -0.51530 56 18 H 1S 0.08246 0.04252 -0.03051 0.15786 -0.01807 57 19 H 1S -0.13098 0.17138 0.03859 -0.06615 0.10729 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38037 -0.34388 -0.31282 -0.03885 1 1 C 1S 0.00229 -0.00219 0.00223 -0.00212 0.00085 2 1PX -0.17081 -0.00440 -0.12921 0.14579 0.07864 3 1PY -0.01224 -0.00186 0.00527 -0.00446 -0.00064 4 1PZ -0.38765 -0.04531 -0.24141 0.27050 0.15788 5 2 C 1S 0.00514 0.01401 -0.00593 0.00965 -0.01173 6 1PX -0.19780 -0.17155 -0.04385 0.11273 -0.13344 7 1PY 0.00638 -0.00490 -0.00202 0.00148 0.00338 8 1PZ -0.31476 -0.25955 -0.10943 0.25780 -0.29831 9 3 C 1S 0.01110 -0.00675 0.01088 0.00227 0.00389 10 1PX 0.02517 -0.17642 0.12855 -0.10678 -0.02707 11 1PY -0.04154 0.00999 0.01655 -0.01934 -0.02022 12 1PZ -0.01051 -0.39717 0.28104 -0.22593 -0.05697 13 4 C 1S 0.01902 -0.01214 0.00280 0.00183 0.00884 14 1PX 0.11313 -0.02284 0.11906 0.03538 -0.14356 15 1PY 0.01328 -0.02453 -0.00612 -0.02305 0.03556 16 1PZ 0.39999 -0.02481 0.23592 0.13825 -0.30658 17 5 C 1S -0.02630 -0.00078 -0.00238 -0.01018 -0.00687 18 1PX 0.12422 0.21386 0.03637 -0.12670 -0.11747 19 1PY -0.03939 0.00059 0.00080 -0.00372 -0.00742 20 1PZ 0.08923 0.40941 0.07060 -0.29422 -0.25713 21 6 C 1S 0.00471 -0.00098 0.00124 0.00351 -0.00089 22 1PX -0.09081 0.18622 -0.05145 -0.10478 0.16587 23 1PY 0.00975 -0.00522 -0.00097 0.00053 -0.00026 24 1PZ -0.08277 0.38892 -0.10062 -0.18547 0.32857 25 7 H 1S 0.01436 -0.05068 0.00159 -0.01567 -0.00239 26 8 H 1S 0.01896 0.01373 -0.00315 0.00550 -0.00274 27 9 H 1S 0.00545 -0.00463 -0.00275 0.00241 0.00489 28 10 C 1S -0.00425 0.02732 -0.02838 0.01965 -0.03278 29 1PX -0.04165 -0.17327 0.09115 -0.22342 0.28217 30 1PY 0.02154 -0.10233 0.02781 -0.09549 0.10666 31 1PZ -0.01112 -0.15676 0.07516 -0.31415 0.40033 32 11 C 1S -0.04127 0.00245 -0.02518 -0.05603 -0.03588 33 1PX 0.27827 -0.00623 0.01747 0.24869 0.17359 34 1PY -0.16765 0.01400 -0.01430 -0.11388 -0.06719 35 1PZ 0.36025 -0.03881 -0.00471 0.41448 0.31055 36 12 H 1S 0.00535 -0.00485 -0.00192 -0.00608 0.00531 37 13 H 1S -0.03485 -0.00382 0.00099 -0.00701 -0.00168 38 14 H 1S -0.04653 -0.00326 -0.03987 0.01599 0.04663 39 15 S 1S -0.11959 0.12797 0.41756 0.20162 0.04550 40 1PX -0.04675 0.00499 0.20047 -0.00789 -0.01601 41 1PY 0.05965 -0.00547 -0.21287 0.01232 -0.09697 42 1PZ 0.04136 -0.09598 -0.09180 -0.18781 -0.21212 43 1D 0 -0.05159 0.05519 0.13287 0.06877 0.02302 44 1D+1 -0.04971 -0.00678 0.05795 -0.02147 -0.01746 45 1D-1 -0.01085 -0.02670 0.06758 0.01063 0.05562 46 1D+2 -0.00719 -0.06187 0.02520 -0.04248 0.00991 47 1D-2 0.13331 -0.08915 -0.22555 -0.06889 -0.00364 48 16 O 1S -0.01978 0.01285 0.01950 0.00118 0.00010 49 1PX 0.25638 -0.06515 -0.39786 -0.04449 0.02342 50 1PY -0.10163 -0.12003 0.11025 -0.10960 0.04292 51 1PZ 0.05987 0.20135 0.13855 0.25341 0.12595 52 17 O 1S -0.02036 -0.03964 0.03156 -0.05814 0.05848 53 1PX 0.15548 -0.26526 0.08112 -0.04404 0.08512 54 1PY -0.25779 0.18541 0.35937 0.11400 -0.01039 55 1PZ 0.04788 -0.16894 0.18346 0.03090 0.22171 56 18 H 1S 0.06071 -0.00920 -0.00497 0.01848 0.00757 57 19 H 1S 0.01038 0.06906 -0.04557 0.01158 -0.01237 31 32 33 34 35 V V V V V Eigenvalues -- -0.01313 0.02283 0.03063 0.04072 0.08865 1 1 C 1S 0.00035 0.00005 0.00059 -0.00021 -0.00121 2 1PX 0.12296 -0.01033 0.16226 -0.14981 -0.15105 3 1PY -0.00209 0.00085 0.00090 0.00241 -0.00092 4 1PZ 0.24185 -0.01922 0.32263 -0.29415 -0.30047 5 2 C 1S -0.00101 0.00464 0.00999 0.00161 0.00411 6 1PX -0.08931 -0.09160 -0.21547 0.06366 0.15451 7 1PY -0.00013 -0.00220 -0.00476 0.00075 0.00004 8 1PZ -0.17797 -0.16049 -0.38249 0.12992 0.30783 9 3 C 1S -0.00713 0.01277 -0.00245 0.02672 -0.03657 10 1PX -0.10925 0.13863 0.05595 0.10706 -0.15034 11 1PY -0.00805 0.00481 0.02267 0.00522 -0.00248 12 1PZ -0.22038 0.29394 0.13322 0.25184 -0.34143 13 4 C 1S 0.00425 -0.00747 0.00388 -0.03137 0.03874 14 1PX 0.11727 -0.01664 0.17367 -0.06107 0.14921 15 1PY -0.00096 -0.01473 -0.01766 -0.01291 0.00716 16 1PZ 0.21368 -0.00537 0.40297 -0.14101 0.35339 17 5 C 1S -0.00767 0.00605 0.01374 0.00430 0.00006 18 1PX -0.05782 -0.14755 -0.14401 -0.11462 -0.14674 19 1PY -0.00694 0.00739 0.01524 0.00595 0.00120 20 1PZ -0.13766 -0.27865 -0.24758 -0.21820 -0.28897 21 6 C 1S -0.00021 0.00039 0.00014 -0.00001 0.00099 22 1PX -0.01088 0.15002 0.02288 0.18091 0.14592 23 1PY -0.00058 -0.00188 -0.00156 -0.00042 -0.00202 24 1PZ -0.02065 0.30256 0.05062 0.36048 0.29647 25 7 H 1S -0.00950 0.00862 0.00749 0.02118 -0.02143 26 8 H 1S -0.00029 0.00228 0.00386 0.00071 0.00106 27 9 H 1S 0.00101 0.00027 -0.00376 0.00060 -0.00471 28 10 C 1S 0.00110 -0.00179 0.00828 0.01672 0.01085 29 1PX 0.09744 -0.13783 -0.11743 -0.21406 0.12462 30 1PY 0.02975 -0.04489 -0.03739 -0.06887 0.03295 31 1PZ 0.14860 -0.18869 -0.15893 -0.29113 0.15278 32 11 C 1S -0.05241 -0.00039 0.05353 -0.03134 0.02053 33 1PX 0.09112 -0.00181 -0.20614 0.10186 -0.12222 34 1PY -0.05301 -0.00736 0.08920 -0.04006 0.04767 35 1PZ 0.11986 -0.02728 -0.30903 0.16330 -0.16516 36 12 H 1S 0.00048 -0.00493 -0.00490 -0.00416 0.00130 37 13 H 1S -0.00221 0.00191 0.00445 0.00185 0.00035 38 14 H 1S -0.05480 -0.00600 -0.02604 0.00940 -0.03338 39 15 S 1S 0.03732 0.13256 -0.11187 -0.08331 -0.00632 40 1PX 0.26101 -0.30414 0.06399 0.37521 -0.26878 41 1PY -0.16068 0.40313 -0.10891 -0.24463 -0.17923 42 1PZ 0.60921 0.26447 -0.28799 0.03728 -0.01144 43 1D 0 -0.04811 0.09838 -0.04154 -0.10552 0.01177 44 1D+1 0.03577 0.08007 -0.04195 -0.07376 0.06417 45 1D-1 -0.01845 -0.03597 -0.00556 -0.01087 0.02784 46 1D+2 0.00999 0.00282 -0.01061 0.01123 -0.11301 47 1D-2 -0.03545 -0.06323 0.04924 0.04728 -0.00766 48 16 O 1S -0.00707 -0.07918 0.04500 0.07752 -0.07753 49 1PX -0.16008 -0.13085 0.11713 0.08142 -0.12052 50 1PY 0.06124 -0.30059 0.12205 0.20929 0.00166 51 1PZ -0.30027 -0.03894 0.07799 -0.09995 0.08440 52 17 O 1S 0.01517 -0.10471 0.02641 0.01484 0.07786 53 1PX -0.10334 0.24148 -0.11851 -0.26238 0.04722 54 1PY 0.07327 0.13653 -0.10489 -0.04245 -0.13932 55 1PZ -0.26755 -0.14303 0.08267 -0.07047 0.00806 56 18 H 1S -0.00694 0.00674 -0.00339 -0.01268 0.00257 57 19 H 1S 0.02642 -0.01576 -0.00220 -0.00199 0.01956 36 37 38 39 40 V V V V V Eigenvalues -- 0.10089 0.13864 0.14012 0.15607 0.16550 1 1 C 1S -0.00153 -0.07122 0.00450 0.18588 -0.12482 2 1PX -0.04762 0.03761 0.10447 -0.10804 -0.03812 3 1PY 0.00367 0.29909 -0.06955 -0.33098 0.40288 4 1PZ -0.09706 -0.01099 -0.04875 0.05684 0.01904 5 2 C 1S -0.00385 -0.09928 -0.14718 0.11653 0.14991 6 1PX 0.06514 0.13172 0.33941 -0.16021 -0.32447 7 1PY 0.00413 0.18509 0.03960 -0.06396 0.08794 8 1PZ 0.10893 -0.07731 -0.18687 0.07702 0.16820 9 3 C 1S -0.02540 -0.04225 0.08034 -0.34416 -0.18134 10 1PX -0.06727 0.18890 0.37597 -0.10418 -0.24884 11 1PY 0.01566 0.45552 0.01849 0.36438 -0.04223 12 1PZ -0.18136 -0.08564 -0.16458 0.07953 0.12951 13 4 C 1S 0.00924 0.07788 0.17469 0.41206 0.24053 14 1PX 0.08882 0.00154 0.35910 0.13170 0.15343 15 1PY 0.02650 0.49442 -0.17762 0.25529 -0.19549 16 1PZ 0.16556 -0.00136 -0.16016 -0.09022 -0.08575 17 5 C 1S 0.00367 0.07700 -0.16505 -0.10152 -0.14429 18 1PX -0.05538 -0.04133 0.32311 0.08950 0.30068 19 1PY 0.00750 0.20358 -0.23355 -0.13371 -0.11264 20 1PZ -0.10347 0.02933 -0.18008 -0.04279 -0.15676 21 6 C 1S -0.00071 0.08253 -0.01520 -0.17468 0.15475 22 1PX 0.05011 0.07345 0.13714 -0.05351 0.18548 23 1PY 0.00418 0.28723 -0.02733 -0.35443 0.33235 24 1PZ 0.09393 -0.04108 -0.06217 0.02314 -0.08899 25 7 H 1S -0.02667 -0.14067 -0.06422 -0.13373 0.02256 26 8 H 1S -0.00248 -0.08932 -0.15014 0.07681 0.05597 27 9 H 1S -0.00583 -0.19549 0.00530 0.00880 -0.16220 28 10 C 1S -0.01265 -0.05281 0.09637 0.03619 0.03015 29 1PX 0.12187 -0.05088 0.14988 -0.03453 -0.04718 30 1PY 0.03928 0.13366 -0.08725 0.07179 -0.01673 31 1PZ 0.14500 -0.05273 -0.11280 -0.02824 0.04762 32 11 C 1S 0.01728 0.02571 0.06202 -0.09173 -0.06275 33 1PX -0.05573 0.07620 0.13153 -0.07273 -0.05679 34 1PY 0.02178 0.08272 -0.00085 0.00719 -0.06387 35 1PZ -0.07206 0.01809 -0.09882 0.04929 -0.00875 36 12 H 1S 0.00655 0.19645 -0.00578 -0.03341 0.11712 37 13 H 1S 0.00266 0.08241 -0.17088 -0.06283 -0.08006 38 14 H 1S -0.02231 -0.07818 0.13340 -0.00513 0.09195 39 15 S 1S 0.00342 0.00131 -0.00213 0.00133 0.00012 40 1PX 0.43920 -0.01563 -0.00183 0.00248 0.00637 41 1PY 0.50898 -0.01619 -0.00059 -0.00464 0.00399 42 1PZ -0.12974 0.00697 -0.00717 0.00345 -0.00123 43 1D 0 0.04299 -0.00458 -0.00038 -0.00319 0.00104 44 1D+1 -0.10775 0.00471 -0.00078 -0.00158 -0.00317 45 1D-1 -0.05567 0.00240 -0.00067 -0.00018 -0.00124 46 1D+2 0.28112 -0.00974 -0.00253 -0.00359 0.00150 47 1D-2 -0.00638 0.00323 0.00143 0.00235 -0.00065 48 16 O 1S 0.15815 -0.00579 0.00025 -0.00068 0.00162 49 1PX 0.28667 -0.01015 0.00167 -0.00321 0.00178 50 1PY -0.06286 0.00153 0.00043 0.00239 0.00029 51 1PZ -0.11594 0.00493 0.00155 -0.00110 -0.00272 52 17 O 1S -0.14973 0.00298 0.00037 -0.00105 -0.00139 53 1PX 0.01764 0.00107 0.00014 -0.00416 -0.00195 54 1PY 0.31738 -0.01133 -0.00488 -0.00169 0.00285 55 1PZ 0.10772 -0.00694 0.00002 -0.00372 0.00133 56 18 H 1S 0.02314 0.13715 -0.04145 0.10548 -0.04337 57 19 H 1S -0.00018 0.10164 0.12563 -0.02215 -0.11599 41 42 43 44 45 V V V V V Eigenvalues -- 0.17956 0.18547 0.18984 0.20314 0.20567 1 1 C 1S 0.13101 0.24317 0.00491 -0.24043 -0.23840 2 1PX -0.13619 -0.16605 -0.29669 0.00267 0.04974 3 1PY 0.14397 0.03113 0.10286 -0.04353 -0.07830 4 1PZ 0.06927 0.07753 0.15334 -0.00314 -0.02543 5 2 C 1S -0.21223 -0.19455 -0.24089 0.18109 0.14871 6 1PX 0.04242 -0.12100 -0.16055 0.11388 0.00430 7 1PY 0.23016 0.09282 0.08435 -0.00566 -0.25946 8 1PZ -0.01986 0.07695 0.07610 -0.05356 -0.00219 9 3 C 1S 0.29980 0.29034 -0.21746 0.05368 -0.04993 10 1PX -0.00155 -0.27679 0.17480 -0.09315 -0.16955 11 1PY 0.15276 0.15097 -0.14812 0.07444 -0.02400 12 1PZ -0.01973 0.08190 -0.05665 0.02221 0.10304 13 4 C 1S 0.25381 -0.23582 -0.06475 -0.16260 -0.06849 14 1PX -0.17286 0.30993 0.17011 0.26820 -0.03753 15 1PY -0.19482 -0.02567 0.06477 0.08946 0.05162 16 1PZ 0.06412 -0.10136 -0.07225 -0.10065 0.03412 17 5 C 1S -0.21004 0.10228 -0.25397 -0.21394 -0.00401 18 1PX -0.16724 0.13682 -0.11589 -0.29617 -0.00994 19 1PY -0.24499 -0.00412 -0.04287 -0.14080 0.14658 20 1PZ 0.08338 -0.08047 0.05386 0.14018 0.00477 21 6 C 1S 0.23023 -0.23884 -0.02695 0.42705 0.06662 22 1PX -0.23714 0.07615 -0.32292 -0.10374 0.08298 23 1PY -0.05815 -0.03071 0.10124 -0.14505 0.00556 24 1PZ 0.11919 -0.03331 0.16223 0.05411 -0.04133 25 7 H 1S -0.06487 0.01913 -0.01445 0.02355 -0.20690 26 8 H 1S 0.00881 -0.03760 0.30040 0.20534 0.15274 27 9 H 1S -0.07075 0.09835 0.14141 -0.15448 0.11548 28 10 C 1S -0.20881 -0.27128 0.13928 0.01947 -0.16848 29 1PX -0.06422 -0.20831 0.21338 -0.16782 0.27482 30 1PY 0.22699 0.24714 -0.16882 0.02664 0.25487 31 1PZ -0.02667 0.08418 -0.10842 0.11686 -0.25957 32 11 C 1S -0.18533 0.16246 0.04694 0.09843 -0.08889 33 1PX -0.24980 0.31496 0.16838 0.25186 0.11646 34 1PY -0.19718 0.05908 0.03565 0.12157 -0.19908 35 1PZ 0.05075 -0.16006 -0.08602 -0.10779 -0.14364 36 12 H 1S -0.12288 -0.06081 0.13406 -0.03530 0.13593 37 13 H 1S -0.01808 0.11473 0.35068 -0.31967 -0.11215 38 14 H 1S 0.09306 0.12547 0.08978 0.07520 0.29364 39 15 S 1S 0.00258 -0.00054 -0.00254 -0.00130 -0.00103 40 1PX 0.01102 -0.01172 -0.00244 -0.00700 0.00189 41 1PY 0.00429 0.00235 -0.00247 -0.00009 -0.00169 42 1PZ 0.00065 -0.00614 -0.00187 -0.00093 -0.00311 43 1D 0 0.00354 0.00169 -0.00182 -0.00160 0.00074 44 1D+1 -0.00752 0.00581 0.00083 0.00513 -0.00554 45 1D-1 -0.00033 0.00371 0.00188 0.00169 0.00814 46 1D+2 0.00371 0.00327 -0.00206 0.00010 0.00223 47 1D-2 0.00477 0.00138 -0.00308 -0.00099 0.00116 48 16 O 1S 0.00143 -0.00178 -0.00006 -0.00106 -0.00018 49 1PX -0.00164 0.00062 0.00153 0.00076 -0.00099 50 1PY 0.00058 -0.00376 0.00009 -0.00129 -0.00072 51 1PZ -0.00508 0.00542 0.00060 0.00281 -0.00202 52 17 O 1S -0.00193 0.00067 0.00046 0.00112 -0.00059 53 1PX 0.00913 0.01033 -0.00549 -0.00008 0.00513 54 1PY 0.00227 -0.00407 -0.00091 -0.00235 0.00040 55 1PZ 0.00460 0.00390 -0.00317 -0.00095 0.00101 56 18 H 1S -0.12971 -0.00321 0.02872 0.09223 -0.11165 57 19 H 1S 0.18419 0.03682 0.08122 -0.20186 0.47965 46 47 48 49 50 V V V V V Eigenvalues -- 0.20983 0.21086 0.21236 0.21968 0.22123 1 1 C 1S -0.16355 -0.03261 -0.05054 -0.30302 0.06989 2 1PX 0.00259 0.00399 0.15505 0.00275 -0.27497 3 1PY 0.02064 -0.00336 -0.17962 -0.21007 -0.14424 4 1PZ -0.00162 -0.00477 -0.07998 -0.00209 0.13944 5 2 C 1S -0.22578 -0.11028 0.21146 0.24055 0.02722 6 1PX 0.06631 0.03046 0.15334 0.20977 0.04737 7 1PY -0.36866 -0.16884 0.03693 -0.02135 0.34299 8 1PZ -0.03240 -0.00795 -0.07530 -0.10627 -0.02626 9 3 C 1S 0.16070 0.01187 0.03132 0.14897 0.10721 10 1PX -0.00516 0.00138 -0.01449 -0.11324 0.03895 11 1PY 0.11708 0.19692 0.08305 0.04736 -0.11540 12 1PZ -0.01009 -0.02769 -0.01581 0.05198 -0.01813 13 4 C 1S 0.08185 0.10833 0.04193 0.06770 -0.07088 14 1PX -0.01380 -0.02040 -0.01116 0.06379 -0.06168 15 1PY -0.11344 0.01763 0.05100 -0.19872 -0.11801 16 1PZ -0.00469 0.01702 0.03392 -0.05490 0.02193 17 5 C 1S -0.18982 -0.16281 -0.10193 -0.05738 -0.13875 18 1PX 0.07666 0.03532 0.02569 0.13044 0.10587 19 1PY 0.12677 0.16340 0.09178 -0.11579 0.37724 20 1PZ -0.03887 -0.01992 -0.01773 -0.06496 -0.05089 21 6 C 1S 0.03720 0.05324 -0.18779 -0.18326 -0.07110 22 1PX -0.01435 0.01772 -0.20966 -0.14608 0.14680 23 1PY 0.06258 -0.06113 0.09964 0.22128 -0.26030 24 1PZ 0.00808 -0.00768 0.10667 0.07383 -0.07453 25 7 H 1S -0.28150 0.61423 0.03629 0.06111 -0.05304 26 8 H 1S 0.10788 0.01957 -0.07509 0.25412 0.23935 27 9 H 1S 0.47430 0.19585 -0.20586 -0.18990 -0.29990 28 10 C 1S 0.18049 -0.39789 0.07441 -0.19067 0.03927 29 1PX -0.22306 -0.05675 -0.17493 -0.00089 0.01003 30 1PY 0.22752 -0.36517 -0.02627 0.08249 0.03931 31 1PZ 0.09911 0.11209 0.13724 -0.02727 -0.01146 32 11 C 1S 0.04406 -0.12427 -0.03349 -0.00791 0.09871 33 1PX -0.12147 -0.01987 0.06670 -0.09223 -0.08053 34 1PY 0.03306 -0.00711 -0.36844 0.27171 -0.01069 35 1PZ 0.08617 -0.01657 -0.15559 0.12484 0.06391 36 12 H 1S 0.27625 0.27257 0.16378 -0.03378 0.43542 37 13 H 1S 0.01367 -0.08741 0.33371 0.33244 -0.19640 38 14 H 1S -0.13455 0.07458 0.37117 -0.26119 -0.13516 39 15 S 1S 0.00207 -0.00102 0.00141 -0.00001 0.00064 40 1PX 0.00072 0.00083 0.00553 -0.00312 -0.00134 41 1PY 0.00202 0.00049 0.00330 -0.00053 0.00201 42 1PZ 0.00315 -0.00185 0.00284 -0.00280 -0.00076 43 1D 0 -0.00276 0.00608 -0.00305 0.00561 0.00053 44 1D+1 0.00044 -0.00088 -0.00982 0.00728 0.00201 45 1D-1 -0.00664 0.00377 -0.00090 0.00008 -0.00424 46 1D+2 -0.00359 0.00542 -0.00174 0.00373 -0.00005 47 1D-2 0.00346 -0.00138 -0.00285 0.00504 -0.00039 48 16 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 49 1PX -0.00107 0.00001 -0.00074 -0.00007 0.00111 50 1PY 0.00080 -0.00072 -0.00133 0.00070 -0.00064 51 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 52 17 O 1S 0.00112 -0.00293 -0.00075 0.00017 0.00059 53 1PX 0.00037 0.00218 0.00012 0.00440 0.00163 54 1PY -0.00194 0.00274 0.00186 -0.00120 -0.00089 55 1PZ 0.00216 -0.00153 0.00054 0.00195 0.00225 56 18 H 1S -0.03771 0.07616 -0.32740 0.24110 -0.11176 57 19 H 1S -0.27362 0.09976 -0.26707 0.16613 0.00433 51 52 53 54 55 V V V V V Eigenvalues -- 0.22268 0.23446 0.27917 0.28857 0.29447 1 1 C 1S -0.27189 0.00654 0.00042 0.00034 0.00010 2 1PX -0.31720 0.09451 -0.00005 -0.00001 -0.00019 3 1PY -0.04115 0.02371 0.00024 0.00020 0.00008 4 1PZ 0.16091 -0.04815 -0.00025 -0.00047 0.00007 5 2 C 1S -0.10998 0.05275 0.00039 0.00039 -0.00040 6 1PX 0.10470 -0.04258 -0.00055 -0.00100 -0.00022 7 1PY -0.00941 -0.06863 0.00024 -0.00008 -0.00009 8 1PZ -0.05256 0.02218 0.00129 0.00040 -0.00031 9 3 C 1S 0.00864 -0.08020 -0.00222 -0.00204 -0.00025 10 1PX 0.12108 -0.07230 -0.00175 0.00092 0.00183 11 1PY 0.11796 0.06417 -0.00301 -0.00012 0.00067 12 1PZ -0.07132 0.04247 -0.00465 0.00199 0.00196 13 4 C 1S 0.05839 -0.00865 -0.00185 -0.00228 0.00056 14 1PX -0.08172 0.18758 0.00115 0.00322 -0.00633 15 1PY 0.14055 0.10382 0.00014 0.00304 0.00239 16 1PZ 0.04727 -0.10259 0.00287 -0.00158 -0.00603 17 5 C 1S 0.33383 -0.08277 0.00020 -0.00010 0.00103 18 1PX 0.06549 -0.05634 -0.00080 -0.00074 0.00036 19 1PY -0.13571 -0.07488 0.00075 0.00016 0.00070 20 1PZ -0.03141 0.02726 -0.00008 0.00107 0.00105 21 6 C 1S -0.06579 0.06529 0.00019 0.00036 -0.00022 22 1PX 0.23157 -0.08296 -0.00006 -0.00026 0.00040 23 1PY 0.09712 0.01100 -0.00031 -0.00037 -0.00001 24 1PZ -0.11661 0.04220 -0.00020 0.00002 -0.00022 25 7 H 1S 0.09715 0.08807 0.00019 -0.00038 -0.00108 26 8 H 1S 0.48290 -0.08781 -0.00028 -0.00030 0.00004 27 9 H 1S 0.05424 0.02041 -0.00026 0.00008 0.00037 28 10 C 1S 0.00427 -0.12343 -0.00463 0.00460 0.00629 29 1PX -0.07194 0.06158 0.01474 -0.00534 -0.00792 30 1PY -0.09837 -0.03990 -0.00267 -0.00345 0.00085 31 1PZ 0.06949 -0.04405 0.01292 -0.00482 -0.01079 32 11 C 1S 0.05749 0.54533 -0.00342 0.01733 -0.02038 33 1PX -0.04595 -0.11434 0.00341 -0.00927 0.02674 34 1PY -0.21526 -0.16242 -0.00309 0.00267 -0.01687 35 1PZ -0.01191 0.14786 -0.00341 -0.01917 0.02453 36 12 H 1S -0.31936 0.00633 0.00024 0.00034 -0.00049 37 13 H 1S -0.06647 0.01774 -0.00022 -0.00017 -0.00007 38 14 H 1S 0.05754 -0.41655 0.00570 -0.01260 0.00626 39 15 S 1S 0.00193 0.00281 0.11290 0.00562 -0.07601 40 1PX 0.00204 -0.00960 -0.01146 0.01432 0.04414 41 1PY 0.00180 0.00689 0.00954 -0.00533 -0.05977 42 1PZ 0.00113 -0.00815 -0.00561 0.03866 -0.01701 43 1D 0 -0.00184 -0.00031 -0.23686 0.64288 0.67886 44 1D+1 -0.00425 0.01195 0.20009 -0.37902 0.48679 45 1D-1 -0.00350 -0.01593 -0.34004 0.44478 -0.48274 46 1D+2 -0.00154 0.00145 0.03755 -0.12895 0.08265 47 1D-2 -0.00130 -0.00415 0.81392 0.46272 -0.04772 48 16 O 1S 0.00029 0.00079 -0.06242 -0.00406 0.04774 49 1PX -0.00027 0.00578 -0.19131 -0.04703 0.10268 50 1PY -0.00083 -0.00425 0.05429 0.02713 0.06266 51 1PZ -0.00097 0.00923 0.11657 -0.06758 -0.05701 52 17 O 1S -0.00088 -0.00092 -0.06119 -0.00509 0.05251 53 1PX 0.00046 0.00546 -0.02397 -0.02908 -0.06414 54 1PY 0.00085 -0.00383 0.21589 0.02950 -0.13563 55 1PZ 0.00090 0.00725 0.05349 -0.04856 0.02849 56 18 H 1S -0.23131 -0.52603 0.00039 -0.00587 0.00169 57 19 H 1S -0.09791 0.16183 -0.00249 -0.00301 -0.00074 56 57 V V Eigenvalues -- 0.29980 0.33102 1 1 C 1S -0.00006 0.00005 2 1PX -0.00015 -0.00010 3 1PY 0.00007 0.00010 4 1PZ 0.00026 -0.00009 5 2 C 1S -0.00068 -0.00004 6 1PX 0.00039 -0.00034 7 1PY 0.00011 -0.00012 8 1PZ -0.00017 0.00010 9 3 C 1S 0.00030 0.00057 10 1PX 0.00267 0.00000 11 1PY 0.00078 0.00019 12 1PZ 0.00142 0.00105 13 4 C 1S 0.00331 0.00056 14 1PX -0.00089 0.00042 15 1PY -0.00166 0.00062 16 1PZ 0.00376 -0.00009 17 5 C 1S -0.00032 0.00008 18 1PX 0.00061 -0.00010 19 1PY -0.00030 -0.00008 20 1PZ -0.00130 -0.00007 21 6 C 1S -0.00024 0.00002 22 1PX 0.00013 -0.00001 23 1PY 0.00028 0.00003 24 1PZ -0.00004 -0.00005 25 7 H 1S -0.00146 0.00099 26 8 H 1S 0.00015 0.00000 27 9 H 1S 0.00040 0.00031 28 10 C 1S 0.01045 0.00993 29 1PX -0.01694 -0.01437 30 1PY -0.00528 -0.00403 31 1PZ -0.01612 -0.01950 32 11 C 1S -0.00291 0.00139 33 1PX -0.00341 -0.00028 34 1PY -0.01380 0.00132 35 1PZ 0.00656 -0.00045 36 12 H 1S 0.00011 -0.00003 37 13 H 1S 0.00013 0.00000 38 14 H 1S 0.00064 -0.00133 39 15 S 1S -0.02180 0.01281 40 1PX 0.01511 -0.15762 41 1PY -0.00407 -0.14633 42 1PZ -0.00788 0.03576 43 1D 0 -0.05314 0.05523 44 1D+1 0.62878 -0.35449 45 1D-1 0.63319 -0.13975 46 1D+2 0.38463 0.82859 47 1D-2 0.09821 -0.00172 48 16 O 1S 0.01618 -0.10332 49 1PX 0.09212 -0.18495 50 1PY -0.01573 -0.14382 51 1PZ 0.11252 0.05104 52 17 O 1S 0.01087 0.08302 53 1PX -0.06224 -0.13167 54 1PY -0.00973 -0.15492 55 1PZ -0.12549 0.01938 56 18 H 1S -0.00593 -0.00057 57 19 H 1S -0.00115 0.00090 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10554 2 1PX 0.06160 1.06687 3 1PY 0.01327 0.01783 0.98727 4 1PZ -0.03201 -0.00194 -0.01008 1.06150 5 2 C 1S 0.31368 -0.33559 0.33898 0.17317 1.10996 6 1PX 0.31870 -0.03094 0.32723 0.46831 0.00844 7 1PY -0.35393 0.32927 -0.22914 -0.16650 0.06828 8 1PZ -0.16185 0.46612 -0.16842 0.64913 -0.00673 9 3 C 1S -0.00228 0.01681 -0.00539 -0.01016 0.27552 10 1PX -0.00303 0.00761 -0.01115 -0.02695 0.39492 11 1PY -0.00119 0.01449 0.00448 -0.01131 0.11902 12 1PZ 0.00454 -0.03158 0.00797 -0.03193 -0.22004 13 4 C 1S -0.02467 0.00947 0.01252 -0.01309 -0.00899 14 1PX -0.01572 -0.02152 0.01528 -0.05557 -0.00540 15 1PY -0.00077 0.00266 -0.02150 -0.00701 -0.00963 16 1PZ 0.00936 -0.05822 -0.00838 -0.10312 -0.00362 17 5 C 1S 0.00140 0.00897 0.00441 -0.00268 -0.02110 18 1PX -0.00531 0.00504 0.02328 -0.02073 -0.00157 19 1PY -0.01281 -0.00468 0.01954 0.00474 -0.01508 20 1PZ 0.00326 -0.01956 -0.01120 -0.02233 0.00092 21 6 C 1S 0.26759 -0.10466 -0.46472 0.05163 0.00214 22 1PX 0.08687 0.11418 -0.14755 0.12792 0.00681 23 1PY 0.46769 -0.14815 -0.63383 0.07195 -0.00439 24 1PZ -0.04178 0.12913 0.06927 0.30429 -0.00043 25 7 H 1S 0.00405 -0.00403 0.00159 0.00334 -0.01831 26 8 H 1S 0.57190 0.68616 0.20652 -0.34777 -0.01779 27 9 H 1S -0.01842 0.01466 -0.01099 -0.00789 0.56937 28 10 C 1S 0.02354 -0.01661 0.02233 0.02479 -0.01892 29 1PX 0.02281 -0.06893 0.02367 -0.08819 -0.02095 30 1PY -0.01522 -0.00300 -0.01585 -0.04647 -0.00710 31 1PZ -0.00741 -0.07020 -0.00558 -0.15380 0.01320 32 11 C 1S 0.00416 -0.00139 0.00036 0.00106 0.01972 33 1PX 0.00683 0.00451 -0.00267 0.01220 0.03154 34 1PY 0.00385 -0.00327 -0.00125 -0.00159 0.01060 35 1PZ -0.00305 0.01423 0.00055 0.02281 -0.00121 36 12 H 1S 0.04762 -0.01755 -0.07090 0.00731 0.00865 37 13 H 1S -0.01999 0.00606 0.02576 -0.00273 0.03965 38 14 H 1S -0.00204 0.00702 0.00240 0.01099 0.00436 39 15 S 1S -0.00020 -0.00349 0.00038 -0.00740 0.00225 40 1PX -0.00013 -0.01493 0.00021 -0.03003 0.00210 41 1PY 0.00005 0.02063 -0.00067 0.04101 -0.00004 42 1PZ 0.00052 -0.02223 0.00116 -0.04189 -0.00212 43 1D 0 -0.00007 0.00026 0.00009 0.00037 0.00044 44 1D+1 0.00014 -0.00417 0.00026 -0.00772 -0.00038 45 1D-1 -0.00002 -0.00334 0.00008 -0.00694 0.00065 46 1D+2 -0.00009 -0.00373 -0.00015 -0.00787 0.00112 47 1D-2 -0.00021 0.00368 -0.00037 0.00664 0.00042 48 16 O 1S 0.00000 0.00054 -0.00016 0.00093 0.00037 49 1PX 0.00010 0.01046 -0.00068 0.02036 0.00054 50 1PY -0.00008 -0.01070 0.00008 -0.02150 0.00029 51 1PZ -0.00018 0.01219 -0.00051 0.02313 0.00136 52 17 O 1S 0.00019 -0.01034 0.00044 -0.02029 0.00089 53 1PX -0.00069 -0.00620 -0.00024 -0.01408 0.00588 54 1PY 0.00040 -0.00355 0.00040 -0.00631 -0.00018 55 1PZ -0.00039 -0.00665 -0.00010 -0.01522 0.00504 56 18 H 1S -0.00131 0.00105 -0.00156 -0.00062 -0.00591 57 19 H 1S -0.00793 0.00977 -0.00751 -0.00517 0.05162 6 7 8 9 10 6 1PX 0.96134 7 1PY 0.01269 1.05512 8 1PZ -0.00564 -0.00502 0.94331 9 3 C 1S -0.40884 -0.14105 0.22357 1.08701 10 1PX -0.40618 -0.17546 0.37778 0.01381 0.99501 11 1PY -0.16322 0.03812 0.08618 -0.01132 0.00747 12 1PZ 0.40126 0.09685 0.13285 0.01258 0.04875 13 4 C 1S 0.01652 0.01340 -0.00836 0.28287 -0.08600 14 1PX 0.00432 -0.00731 -0.01058 0.10795 0.12072 15 1PY 0.02285 0.01664 -0.00919 0.46474 -0.13894 16 1PZ 0.00169 0.00874 -0.01206 -0.02168 0.12733 17 5 C 1S 0.00478 0.01341 -0.00126 -0.01164 0.00046 18 1PX -0.07410 0.00329 -0.10632 0.01339 0.00785 19 1PY 0.00837 0.00655 -0.00223 -0.02418 0.01458 20 1PZ -0.10976 -0.00243 -0.23150 -0.00884 0.00883 21 6 C 1S 0.00123 0.01136 -0.00038 -0.02494 -0.01486 22 1PX 0.01051 0.00984 0.01116 0.00201 -0.03112 23 1PY -0.01577 0.01811 0.00795 -0.01671 -0.02136 24 1PZ 0.00692 -0.00653 0.02954 -0.01080 -0.04753 25 7 H 1S 0.01956 0.00814 -0.00376 -0.01224 0.01811 26 8 H 1S -0.00424 0.01425 0.00138 0.05014 0.06146 27 9 H 1S 0.14368 0.78270 -0.07451 -0.01692 -0.02679 28 10 C 1S 0.00666 -0.01132 -0.01188 0.31517 -0.34709 29 1PX 0.02553 0.00895 0.01921 0.35065 -0.04641 30 1PY -0.00385 -0.00565 0.01955 -0.35368 0.40480 31 1PZ 0.00920 -0.00501 0.04317 -0.11060 0.36914 32 11 C 1S -0.03068 -0.01138 0.00672 -0.01347 0.00572 33 1PX -0.02783 -0.01580 0.05165 -0.01635 -0.00249 34 1PY -0.01933 -0.00364 -0.00582 -0.02584 -0.00263 35 1PZ 0.02722 0.00031 0.05052 -0.00011 -0.01907 36 12 H 1S -0.00228 -0.00356 0.00045 0.04011 -0.01194 37 13 H 1S 0.03435 -0.03881 -0.01773 0.00585 0.00546 38 14 H 1S -0.00361 -0.00290 0.00741 -0.01459 -0.00768 39 15 S 1S 0.00700 -0.00106 0.02188 -0.00045 0.00495 40 1PX -0.00215 -0.00129 0.00410 -0.00315 0.03334 41 1PY -0.00342 0.00033 -0.00865 0.00535 -0.06312 42 1PZ -0.00708 0.00002 -0.01969 -0.00281 0.04867 43 1D 0 0.00315 -0.00006 0.00749 0.00031 0.00070 44 1D+1 0.00044 0.00013 -0.00042 -0.00027 0.00907 45 1D-1 0.00301 -0.00029 0.00863 -0.00045 0.01136 46 1D+2 0.00078 -0.00046 0.00542 -0.00300 0.01280 47 1D-2 -0.00277 -0.00022 -0.00396 -0.00293 -0.00678 48 16 O 1S -0.00119 -0.00015 -0.00110 0.00018 -0.00233 49 1PX -0.00364 -0.00003 -0.00593 0.00153 -0.02392 50 1PY 0.00056 -0.00028 0.00292 -0.00203 0.02952 51 1PZ 0.00593 -0.00021 0.01559 0.00029 -0.02536 52 17 O 1S 0.00226 -0.00061 0.00892 -0.00131 0.03016 53 1PX 0.00890 -0.00275 0.03821 -0.00839 0.01022 54 1PY 0.00364 0.00030 0.00697 0.00748 0.00633 55 1PZ 0.01360 -0.00154 0.04366 -0.00101 0.02387 56 18 H 1S 0.00927 0.00446 -0.00345 0.05045 -0.01594 57 19 H 1S -0.06511 -0.01255 0.02037 -0.01394 0.01197 11 12 13 14 15 11 1PY 0.97831 12 1PZ 0.00801 1.08229 13 4 C 1S -0.46569 0.06590 1.08876 14 1PX -0.15477 0.14079 0.01595 0.90548 15 1PY -0.61285 0.09138 0.00353 0.00242 0.92934 16 1PZ 0.04382 0.34334 0.01258 -0.04196 0.00573 17 5 C 1S 0.01700 -0.00377 0.27354 0.31095 -0.30244 18 1PX -0.02286 0.01262 -0.31507 -0.19588 0.32294 19 1PY 0.03140 -0.01390 0.32560 0.32879 -0.22875 20 1PZ 0.01560 0.01903 0.17395 0.27168 -0.17254 21 6 C 1S 0.00874 0.00856 -0.00141 -0.00012 0.00147 22 1PX -0.00785 -0.05157 0.01417 0.01925 -0.02117 23 1PY -0.00797 0.01308 -0.00458 0.00604 0.00802 24 1PZ 0.01084 -0.10903 -0.00983 0.01984 0.00461 25 7 H 1S -0.00821 -0.01444 0.05112 0.01686 0.06800 26 8 H 1S 0.01786 -0.03534 0.00660 0.00547 -0.00030 27 9 H 1S 0.00003 0.01403 0.04042 0.01218 0.05805 28 10 C 1S 0.33929 0.10111 -0.01042 -0.00724 -0.01086 29 1PX 0.37980 0.46150 -0.00587 0.02443 -0.02211 30 1PY -0.22693 -0.01848 0.02077 0.03000 0.01625 31 1PZ -0.07640 0.56400 -0.01174 0.02959 -0.01711 32 11 C 1S 0.01774 -0.00493 0.31392 -0.45802 -0.14863 33 1PX 0.03189 -0.02562 0.46208 -0.32960 -0.23867 34 1PY 0.03149 0.00482 0.16244 -0.25817 0.05943 35 1PZ -0.00561 -0.04581 -0.15350 0.43642 0.02544 36 12 H 1S -0.05780 0.01001 -0.01412 -0.01812 0.00345 37 13 H 1S -0.00080 -0.00374 0.05056 0.04827 -0.04609 38 14 H 1S 0.01758 -0.02796 -0.00589 0.02337 0.01160 39 15 S 1S 0.00349 0.01330 -0.00581 0.04061 -0.00690 40 1PX -0.00257 0.05999 0.01290 -0.03058 0.00567 41 1PY -0.00588 -0.10717 0.00187 -0.00692 0.00483 42 1PZ 0.00814 0.09303 0.00518 -0.05133 0.01122 43 1D 0 0.00236 0.00233 -0.00471 0.01820 -0.00204 44 1D+1 0.00258 0.01891 -0.00050 -0.00944 0.00228 45 1D-1 0.00197 0.01970 -0.00156 0.01670 -0.00356 46 1D+2 -0.00142 0.01958 0.00375 -0.00757 0.00022 47 1D-2 -0.00462 -0.01795 0.00160 -0.00639 0.00177 48 16 O 1S -0.00203 -0.00450 0.00484 -0.00963 0.00105 49 1PX -0.00525 -0.04486 0.01055 -0.00836 -0.00161 50 1PY -0.00094 0.05037 0.00287 -0.01425 0.00032 51 1PZ -0.00128 -0.04872 -0.00468 0.05003 -0.01089 52 17 O 1S 0.00657 0.05918 -0.00249 0.00523 -0.00200 53 1PX 0.00012 0.02289 -0.01266 0.04644 -0.00576 54 1PY 0.00745 0.02031 0.00503 0.00827 -0.00239 55 1PZ 0.00516 0.04781 -0.00827 0.06197 -0.01372 56 18 H 1S -0.06755 0.00887 -0.00500 0.01297 -0.01677 57 19 H 1S -0.02413 -0.00601 -0.01517 -0.01397 -0.01749 16 17 18 19 20 16 1PZ 0.87188 17 5 C 1S -0.17761 1.11340 18 1PX 0.29119 -0.02416 1.01336 19 1PY -0.18948 -0.06220 0.01872 1.07768 20 1PZ 0.19634 0.00723 0.03328 -0.01063 1.05542 21 6 C 1S 0.00281 0.31375 0.42441 0.16746 -0.21123 22 1PX 0.01184 -0.43539 -0.26183 -0.19685 0.57162 23 1PY -0.00270 -0.14371 -0.19426 0.04931 0.09275 24 1PZ 0.04193 0.21720 0.57304 0.09427 0.59816 25 7 H 1S 0.00626 -0.00819 0.00885 -0.01159 -0.00471 26 8 H 1S -0.00451 0.03950 0.04688 0.01824 -0.02251 27 9 H 1S -0.00045 0.00789 0.00000 0.00269 -0.00024 28 10 C 1S -0.01443 0.02066 -0.02294 0.02402 0.00721 29 1PX 0.04412 0.02438 -0.00969 0.02883 0.04588 30 1PY 0.01854 -0.02180 0.02817 -0.02098 0.00137 31 1PZ 0.05239 0.00129 0.02122 0.00348 0.04764 32 11 C 1S 0.11820 -0.02083 0.01760 0.00192 -0.00610 33 1PX 0.51922 -0.02581 0.01280 -0.02552 -0.02983 34 1PY -0.02915 0.01990 0.00320 -0.00150 0.00605 35 1PZ 0.54161 0.00928 -0.02532 0.01295 -0.02872 36 12 H 1S 0.01273 0.56827 -0.16835 -0.77524 0.08077 37 13 H 1S -0.02878 -0.02010 -0.01659 -0.00986 0.00836 38 14 H 1S 0.04285 0.04981 -0.05527 0.04035 0.00932 39 15 S 1S 0.08090 0.00229 0.00203 0.00337 0.01261 40 1PX -0.03296 0.00417 0.00794 0.00356 0.02634 41 1PY -0.01017 -0.00259 -0.00870 -0.00359 -0.02656 42 1PZ -0.09949 0.00741 0.01212 0.00524 0.04283 43 1D 0 0.02828 0.00096 -0.00094 0.00086 0.00064 44 1D+1 -0.01620 0.00131 0.00231 0.00100 0.00763 45 1D-1 0.03205 0.00014 0.00010 0.00057 0.00111 46 1D+2 -0.00274 0.00031 0.00153 0.00008 0.00323 47 1D-2 -0.01128 -0.00067 -0.00222 -0.00091 -0.00688 48 16 O 1S -0.00946 -0.00035 0.00003 -0.00055 -0.00143 49 1PX 0.00385 -0.00348 -0.00512 -0.00367 -0.02054 50 1PY -0.02314 0.00086 0.00447 0.00090 0.01110 51 1PZ 0.09543 -0.00401 -0.00504 -0.00267 -0.01920 52 17 O 1S 0.00707 0.00119 0.00261 0.00172 0.00892 53 1PX 0.08110 0.00201 0.00062 0.00323 0.00798 54 1PY 0.02263 0.00037 0.00217 0.00000 0.00523 55 1PZ 0.12230 -0.00025 -0.00102 0.00173 -0.00125 56 18 H 1S 0.00698 -0.01888 0.01329 -0.01601 -0.00693 57 19 H 1S -0.02008 0.00351 -0.00319 0.00443 0.00124 21 22 23 24 25 21 6 C 1S 1.10838 22 1PX 0.05068 0.99900 23 1PY -0.03950 -0.03976 1.00229 24 1PZ -0.02647 -0.03618 0.02007 0.94537 25 7 H 1S -0.00145 -0.00084 0.00102 -0.00537 0.85225 26 8 H 1S -0.01802 -0.00068 -0.01972 0.00084 -0.00372 27 9 H 1S 0.04822 0.01137 0.07228 -0.00684 0.01976 28 10 C 1S 0.00402 0.00214 0.00039 0.00805 0.55479 29 1PX 0.00488 -0.01447 0.00186 -0.02814 0.11458 30 1PY -0.00632 -0.00584 -0.00328 -0.01560 0.77333 31 1PZ -0.00155 -0.01730 -0.00086 -0.03706 -0.22029 32 11 C 1S 0.02299 -0.01822 -0.00853 0.03586 0.00842 33 1PX 0.02792 -0.07582 -0.01300 -0.06671 -0.00565 34 1PY 0.00286 0.01097 -0.00094 0.03840 0.00553 35 1PZ -0.00746 -0.06887 0.00335 -0.15990 0.00087 36 12 H 1S -0.01507 0.01200 -0.00209 -0.00473 0.00930 37 13 H 1S 0.57051 0.54110 -0.52131 -0.27308 -0.00080 38 14 H 1S -0.00611 0.00176 0.00146 -0.01835 -0.00043 39 15 S 1S 0.00021 -0.01708 -0.00017 -0.03408 0.00534 40 1PX -0.00004 0.00157 -0.00027 0.00338 0.00482 41 1PY 0.00011 0.00445 0.00017 0.00997 0.01380 42 1PZ -0.00123 0.02134 0.00012 0.03769 0.00759 43 1D 0 -0.00011 -0.00553 0.00008 -0.01159 -0.00337 44 1D+1 -0.00015 0.00250 0.00011 0.00443 0.00051 45 1D-1 0.00011 -0.00668 -0.00007 -0.01316 -0.00067 46 1D+2 0.00008 -0.00109 -0.00011 -0.00149 -0.00228 47 1D-2 -0.00009 0.00302 -0.00011 0.00630 0.00414 48 16 O 1S 0.00016 0.00103 -0.00007 0.00288 0.00079 49 1PX 0.00071 0.00034 -0.00026 0.00360 -0.00048 50 1PY -0.00003 0.00189 -0.00010 0.00384 -0.00377 51 1PZ 0.00075 -0.01866 -0.00020 -0.03488 -0.00341 52 17 O 1S -0.00010 -0.00258 -0.00012 -0.00553 0.00147 53 1PX -0.00037 -0.01817 -0.00036 -0.03661 0.00822 54 1PY 0.00026 -0.00493 0.00005 -0.00949 0.00552 55 1PZ 0.00056 -0.02757 -0.00033 -0.05306 0.00530 56 18 H 1S 0.00471 -0.00720 0.00016 -0.00022 0.00396 57 19 H 1S -0.00227 0.00461 -0.00289 0.00944 -0.00802 26 27 28 29 30 26 8 H 1S 0.84551 27 9 H 1S -0.01428 0.85668 28 10 C 1S -0.00659 -0.01189 1.13754 29 1PX -0.00744 -0.00806 -0.02479 0.96647 30 1PY 0.00556 0.01020 0.04820 0.02248 1.06756 31 1PZ 0.00347 -0.00326 0.03908 -0.13264 -0.06533 32 11 C 1S 0.00514 -0.00776 -0.02338 0.03054 0.01840 33 1PX 0.00772 -0.01132 0.01420 -0.09532 -0.03113 34 1PY 0.00118 -0.00586 -0.02089 0.04446 0.01605 35 1PZ 0.00001 0.00077 0.01119 -0.13507 -0.05913 36 12 H 1S -0.01187 0.01116 -0.00654 -0.00778 0.00674 37 13 H 1S -0.01126 -0.01430 0.00549 0.00661 -0.00398 38 14 H 1S 0.00082 -0.00294 0.00273 -0.01559 -0.01665 39 15 S 1S 0.00056 -0.00058 0.01088 -0.05903 -0.02220 40 1PX 0.00063 -0.00021 -0.00327 0.00488 0.00302 41 1PY -0.00021 0.00097 0.02826 -0.01462 -0.00229 42 1PZ -0.00068 -0.00094 -0.02223 0.06383 0.02531 43 1D 0 0.00006 -0.00021 0.00168 -0.02177 -0.01061 44 1D+1 -0.00016 -0.00020 -0.00390 0.00339 0.00064 45 1D-1 0.00020 -0.00035 -0.00314 -0.01668 -0.00770 46 1D+2 0.00031 -0.00003 -0.00206 -0.00993 -0.00413 47 1D-2 0.00016 0.00038 0.00207 0.01254 0.00754 48 16 O 1S 0.00011 0.00015 0.00165 0.00293 0.00132 49 1PX 0.00014 0.00049 0.00516 0.00611 0.00187 50 1PY 0.00020 -0.00002 -0.00990 0.00805 0.00191 51 1PZ 0.00037 0.00001 0.00805 -0.04008 -0.01703 52 17 O 1S 0.00020 -0.00051 -0.00928 -0.02944 -0.01449 53 1PX 0.00140 0.00018 0.03926 -0.11969 -0.05410 54 1PY -0.00012 -0.00042 0.02074 -0.07006 -0.01287 55 1PZ 0.00113 -0.00090 0.02599 -0.15474 -0.06292 56 18 H 1S -0.00016 0.00903 0.00983 -0.01074 -0.00590 57 19 H 1S 0.01086 0.00435 0.55934 -0.61353 -0.16695 31 32 33 34 35 31 1PZ 0.91740 32 11 C 1S 0.02290 1.12853 33 1PX -0.10876 -0.06684 1.08297 34 1PY 0.04714 -0.01289 -0.03997 1.17448 35 1PZ -0.22857 -0.00973 0.03895 0.00716 1.15753 36 12 H 1S -0.00233 -0.01000 -0.01203 -0.00587 -0.00364 37 13 H 1S 0.00053 -0.00760 -0.01228 -0.00105 0.00398 38 14 H 1S -0.01261 0.55013 -0.45180 0.46131 0.47593 39 15 S 1S -0.08674 0.00964 -0.04403 0.02682 -0.07135 40 1PX 0.00871 0.06333 -0.09450 0.06355 -0.18044 41 1PY -0.00488 -0.04582 0.09156 -0.02120 0.14915 42 1PZ 0.05782 0.09611 -0.17326 0.09988 -0.21206 43 1D 0 -0.03032 -0.00084 -0.00666 0.00883 0.01042 44 1D+1 -0.00280 0.02120 -0.03380 0.02329 -0.04196 45 1D-1 -0.03193 -0.01117 0.01284 -0.00344 0.00934 46 1D+2 -0.01047 0.00799 -0.01002 0.01664 -0.02840 47 1D-2 0.02400 -0.01163 0.02497 -0.01051 0.04113 48 16 O 1S 0.00812 -0.00025 0.00371 0.00189 -0.00689 49 1PX 0.01961 -0.02983 0.05050 -0.02365 0.05415 50 1PY 0.00758 0.02014 -0.02668 0.00493 -0.06212 51 1PZ -0.05017 -0.05177 0.06768 -0.04614 0.08047 52 17 O 1S -0.04743 0.00576 -0.01835 0.00154 -0.03310 53 1PX -0.16405 -0.01795 0.01107 -0.00046 0.01863 54 1PY -0.08662 0.01489 -0.02994 0.02562 -0.04551 55 1PZ -0.20593 -0.03517 0.03472 -0.02294 0.00751 56 18 H 1S -0.00547 0.54951 -0.16722 -0.79242 -0.00481 57 19 H 1S 0.49681 0.00305 0.00265 0.01362 0.00392 36 37 38 39 40 36 12 H 1S 0.83941 37 13 H 1S -0.01474 0.85873 38 14 H 1S 0.00380 0.01036 0.82140 39 15 S 1S -0.00060 0.00057 0.00040 1.88044 40 1PX 0.00107 0.00078 0.00779 0.14683 0.80198 41 1PY 0.00017 -0.00089 0.00679 -0.16459 -0.06079 42 1PZ 0.00149 0.00189 0.06625 -0.15685 -0.03566 43 1D 0 -0.00021 0.00021 0.00876 0.09414 0.07386 44 1D+1 0.00024 0.00030 0.01163 0.02715 0.06205 45 1D-1 -0.00053 0.00008 -0.00952 0.03328 0.02108 46 1D+2 0.00000 -0.00004 0.00067 -0.00513 -0.07137 47 1D-2 0.00017 -0.00021 0.00095 -0.15336 -0.05427 48 16 O 1S 0.00014 -0.00019 0.00002 0.06718 -0.32786 49 1PX -0.00025 -0.00114 -0.00957 0.14892 -0.46128 50 1PY 0.00006 0.00021 -0.00266 0.13381 -0.38007 51 1PZ -0.00145 -0.00103 -0.02629 -0.00670 0.37241 52 17 O 1S -0.00046 0.00041 -0.00354 0.05191 0.10927 53 1PX -0.00115 0.00062 -0.01254 -0.13724 0.39204 54 1PY -0.00015 0.00003 0.00382 -0.14133 -0.29710 55 1PZ -0.00225 -0.00013 -0.03784 0.03060 0.02167 56 18 H 1S 0.01838 -0.00413 0.01841 0.00028 0.00339 57 19 H 1S -0.00247 0.00041 0.04288 0.00505 -0.00539 41 42 43 44 45 41 1PY 0.82770 42 1PZ 0.03412 0.81843 43 1D 0 -0.08247 -0.02216 0.07272 44 1D+1 -0.01717 -0.05482 0.00433 0.05379 45 1D-1 0.01215 0.01410 0.00922 0.03960 0.04772 46 1D+2 -0.06762 0.01424 0.00033 -0.01445 0.00167 47 1D-2 0.06063 0.07141 -0.11003 -0.02995 -0.03330 48 16 O 1S -0.10294 0.11890 -0.05287 -0.04563 -0.02389 49 1PX -0.24946 0.42720 -0.12508 -0.17383 -0.13347 50 1PY 0.42861 0.15154 0.04275 -0.07163 0.02759 51 1PZ 0.08188 0.46703 0.19222 -0.16022 -0.09044 52 17 O 1S 0.32588 0.03443 -0.06594 -0.00554 -0.01083 53 1PX -0.41338 -0.00025 -0.00838 -0.04443 -0.01391 54 1PY -0.57098 -0.13754 0.20339 0.01455 0.01327 55 1PZ -0.04484 0.57893 0.00821 0.15402 0.23783 56 18 H 1S -0.01821 0.00551 -0.00590 -0.00117 -0.00451 57 19 H 1S 0.03017 -0.01893 0.00079 -0.00525 -0.00656 46 47 48 49 50 46 1D+2 0.09633 47 1D-2 -0.00361 0.20271 48 16 O 1S 0.04777 0.08500 1.87490 49 1PX 0.03639 0.30102 -0.23092 1.49488 50 1PY 0.27631 -0.17093 -0.09822 -0.12705 1.62562 51 1PZ -0.09596 -0.17827 0.07425 0.02065 0.02697 52 17 O 1S -0.05010 0.09099 0.04254 0.06481 -0.07702 53 1PX 0.27388 0.13269 0.06757 0.06189 0.26387 54 1PY 0.06452 -0.35156 -0.07503 -0.06684 0.10481 55 1PZ -0.01071 -0.05011 -0.04429 -0.16108 -0.05441 56 18 H 1S -0.00688 0.00008 0.00019 -0.00191 0.00630 57 19 H 1S -0.00330 0.00361 0.00240 0.01063 -0.00879 51 52 53 54 55 51 1PZ 1.63784 52 17 O 1S -0.05423 1.88484 53 1PX -0.08090 0.08248 1.62253 54 1PY 0.11877 0.21813 -0.14144 1.50550 55 1PZ -0.22061 -0.01642 -0.05336 0.01906 1.62601 56 18 H 1S -0.00008 0.00502 -0.00718 -0.01423 -0.00060 57 19 H 1S 0.01090 -0.00457 -0.00092 0.01002 0.01228 56 57 56 18 H 1S 0.82330 57 19 H 1S 0.00051 0.85241 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10554 2 1PX 0.00000 1.06687 3 1PY 0.00000 0.00000 0.98727 4 1PZ 0.00000 0.00000 0.00000 1.06150 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10996 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.96134 7 1PY 0.00000 1.05512 8 1PZ 0.00000 0.00000 0.94331 9 3 C 1S 0.00000 0.00000 0.00000 1.08701 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99501 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.97831 12 1PZ 0.00000 1.08229 13 4 C 1S 0.00000 0.00000 1.08876 14 1PX 0.00000 0.00000 0.00000 0.90548 15 1PY 0.00000 0.00000 0.00000 0.00000 0.92934 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 0.87188 17 5 C 1S 0.00000 1.11340 18 1PX 0.00000 0.00000 1.01336 19 1PY 0.00000 0.00000 0.00000 1.07768 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05542 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 1.10838 22 1PX 0.00000 0.99900 23 1PY 0.00000 0.00000 1.00229 24 1PZ 0.00000 0.00000 0.00000 0.94537 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85225 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 8 H 1S 0.84551 27 9 H 1S 0.00000 0.85668 28 10 C 1S 0.00000 0.00000 1.13754 29 1PX 0.00000 0.00000 0.00000 0.96647 30 1PY 0.00000 0.00000 0.00000 0.00000 1.06756 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 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 1PZ 0.91740 32 11 C 1S 0.00000 1.12853 33 1PX 0.00000 0.00000 1.08297 34 1PY 0.00000 0.00000 0.00000 1.17448 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.15753 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 0.83941 37 13 H 1S 0.00000 0.85873 38 14 H 1S 0.00000 0.00000 0.82140 39 15 S 1S 0.00000 0.00000 0.00000 1.88044 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80198 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 0.82770 42 1PZ 0.00000 0.81843 43 1D 0 0.00000 0.00000 0.07272 44 1D+1 0.00000 0.00000 0.00000 0.05379 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04772 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 0.09633 47 1D-2 0.00000 0.20271 48 16 O 1S 0.00000 0.00000 1.87490 49 1PX 0.00000 0.00000 0.00000 1.49488 50 1PY 0.00000 0.00000 0.00000 0.00000 1.62562 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 1.63784 52 17 O 1S 0.00000 1.88484 53 1PX 0.00000 0.00000 1.62253 54 1PY 0.00000 0.00000 0.00000 1.50550 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62601 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 0.82330 57 19 H 1S 0.00000 0.85241 Gross orbital populations: 1 1 1 C 1S 1.10554 2 1PX 1.06687 3 1PY 0.98727 4 1PZ 1.06150 5 2 C 1S 1.10996 6 1PX 0.96134 7 1PY 1.05512 8 1PZ 0.94331 9 3 C 1S 1.08701 10 1PX 0.99501 11 1PY 0.97831 12 1PZ 1.08229 13 4 C 1S 1.08876 14 1PX 0.90548 15 1PY 0.92934 16 1PZ 0.87188 17 5 C 1S 1.11340 18 1PX 1.01336 19 1PY 1.07768 20 1PZ 1.05542 21 6 C 1S 1.10838 22 1PX 0.99900 23 1PY 1.00229 24 1PZ 0.94537 25 7 H 1S 0.85225 26 8 H 1S 0.84551 27 9 H 1S 0.85668 28 10 C 1S 1.13754 29 1PX 0.96647 30 1PY 1.06756 31 1PZ 0.91740 32 11 C 1S 1.12853 33 1PX 1.08297 34 1PY 1.17448 35 1PZ 1.15753 36 12 H 1S 0.83941 37 13 H 1S 0.85873 38 14 H 1S 0.82140 39 15 S 1S 1.88044 40 1PX 0.80198 41 1PY 0.82770 42 1PZ 0.81843 43 1D 0 0.07272 44 1D+1 0.05379 45 1D-1 0.04772 46 1D+2 0.09633 47 1D-2 0.20271 48 16 O 1S 1.87490 49 1PX 1.49488 50 1PY 1.62562 51 1PZ 1.63784 52 17 O 1S 1.88484 53 1PX 1.62253 54 1PY 1.50550 55 1PZ 1.62601 56 18 H 1S 0.82330 57 19 H 1S 0.85241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221179 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069724 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142617 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795462 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259850 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055046 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.852253 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845511 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856681 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.088981 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543509 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858731 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821401 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801817 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633244 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638873 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823295 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 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 0.852414 Mulliken charges: 1 1 C -0.221179 2 C -0.069724 3 C -0.142617 4 C 0.204538 5 C -0.259850 6 C -0.055046 7 H 0.147747 8 H 0.154489 9 H 0.143319 10 C -0.088981 11 C -0.543509 12 H 0.160588 13 H 0.141269 14 H 0.178599 15 S 1.198183 16 O -0.633244 17 O -0.638873 18 H 0.176705 19 H 0.147586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066690 2 C 0.073595 3 C -0.142617 4 C 0.204538 5 C -0.099262 6 C 0.086223 10 C 0.206352 11 C -0.188205 15 S 1.198183 16 O -0.633244 17 O -0.638873 APT charges: 1 1 C -0.439268 2 C 0.039337 3 C -0.430385 4 C 0.489012 5 C -0.407942 6 C 0.118864 7 H 0.185722 8 H 0.201026 9 H 0.161265 10 C 0.039698 11 C -0.885718 12 H 0.183938 13 H 0.172907 14 H 0.186822 15 S 1.399908 16 O -0.836007 17 O -0.536325 18 H 0.227745 19 H 0.129379 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.238242 2 C 0.200601 3 C -0.430385 4 C 0.489012 5 C -0.224004 6 C 0.291770 10 C 0.354799 11 C -0.471151 15 S 1.399908 16 O -0.836007 17 O -0.536325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8217 Y= 0.5581 Z= -0.3804 Tot= 2.9015 N-N= 3.373186169392D+02 E-N=-6.031544535966D+02 KE=-3.430452208501D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168732 -0.903636 2 O -1.101657 -1.079903 3 O -1.080517 -0.892960 4 O -1.018429 -1.014021 5 O -0.992415 -1.003310 6 O -0.905662 -0.908833 7 O -0.848927 -0.859808 8 O -0.775892 -0.777232 9 O -0.747678 -0.660472 10 O -0.716795 -0.679374 11 O -0.636863 -0.621386 12 O -0.613528 -0.578988 13 O -0.593757 -0.609623 14 O -0.561418 -0.453710 15 O -0.544897 -0.420733 16 O -0.540161 -0.425844 17 O -0.531523 -0.525536 18 O -0.518615 -0.427096 19 O -0.513119 -0.530773 20 O -0.496811 -0.469504 21 O -0.481665 -0.445762 22 O -0.457816 -0.442649 23 O -0.443664 -0.332478 24 O -0.436223 -0.436688 25 O -0.427605 -0.277476 26 O -0.401418 -0.384019 27 O -0.380375 -0.366182 28 O -0.343876 -0.288716 29 O -0.312819 -0.335549 30 V -0.038846 -0.289086 31 V -0.013131 -0.177999 32 V 0.022826 -0.163942 33 V 0.030635 -0.238705 34 V 0.040716 -0.195532 35 V 0.088647 -0.205739 36 V 0.100888 -0.069081 37 V 0.138640 -0.214487 38 V 0.140123 -0.210231 39 V 0.156066 -0.225797 40 V 0.165497 -0.197054 41 V 0.179558 -0.216319 42 V 0.185468 -0.207784 43 V 0.189841 -0.214349 44 V 0.203135 -0.217385 45 V 0.205673 -0.239005 46 V 0.209832 -0.244650 47 V 0.210855 -0.255807 48 V 0.212356 -0.238441 49 V 0.219684 -0.221988 50 V 0.221226 -0.212590 51 V 0.222682 -0.224509 52 V 0.234458 -0.256072 53 V 0.279165 -0.063836 54 V 0.288571 -0.119635 55 V 0.294471 -0.095725 56 V 0.299802 -0.102754 57 V 0.331021 -0.035790 Total kinetic energy from orbitals=-3.430452208501D+01 Exact polarizability: 160.008 11.111 117.272 -17.450 0.059 47.194 Approx polarizability: 127.297 14.931 106.610 -18.815 -1.841 37.931 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 --- -352.1812 -0.1777 -0.1053 -0.0181 1.5840 2.7629 Low frequencies --- 4.6563 66.1672 96.1179 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.3049912 37.4453767 41.2489723 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 -- -352.1812 66.1671 96.1179 Red. masses -- 7.2548 7.5142 5.8499 Frc consts -- 0.5302 0.0194 0.0318 IR Inten -- 33.4498 3.0461 0.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 8 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 13 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 14 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.16 18 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.8409 158.4241 218.3308 Red. masses -- 4.9982 13.1377 5.5448 Frc consts -- 0.0342 0.1943 0.1557 IR Inten -- 3.9443 6.9546 38.8458 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 0.09 0.05 -0.04 0.03 0.02 0.10 2 6 0.17 -0.01 0.11 0.11 0.04 0.02 -0.06 -0.03 0.03 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 -0.09 -0.09 -0.07 4 6 -0.03 0.08 -0.08 0.10 0.04 0.05 0.05 -0.10 0.06 5 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 0.03 -0.05 -0.09 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 0.02 0.01 -0.06 7 1 0.11 0.08 -0.17 0.04 0.01 -0.13 -0.22 -0.13 -0.33 8 1 0.24 -0.12 0.33 0.08 0.04 -0.04 0.08 0.08 0.25 9 1 0.29 -0.02 0.22 0.12 0.04 0.06 -0.09 -0.02 0.07 10 6 0.07 0.10 -0.12 0.07 0.03 -0.05 -0.18 -0.11 -0.22 11 6 -0.03 0.14 -0.02 0.11 0.04 0.13 0.18 -0.13 0.32 12 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 0.02 -0.06 -0.21 13 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 0.01 0.05 -0.16 14 1 0.06 0.17 0.05 0.17 0.08 0.15 0.15 -0.08 0.22 15 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 0.01 0.13 0.06 16 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 0.04 0.00 -0.08 17 8 -0.16 0.04 0.10 0.12 -0.22 0.12 -0.04 0.13 -0.09 18 1 -0.07 0.15 0.02 0.16 0.04 0.20 0.18 -0.13 0.37 19 1 0.06 0.16 -0.12 0.11 0.06 0.00 -0.12 -0.06 -0.13 7 8 9 A A A Frequencies -- 239.4979 291.9472 304.0777 Red. masses -- 3.7026 10.5540 10.8924 Frc consts -- 0.1251 0.5300 0.5934 IR Inten -- 8.3560 42.1529 109.6255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 2 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 5 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 7 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 8 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 9 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 10 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.18 -0.05 -0.12 -0.18 12 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 13 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 14 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 19 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 10 11 12 A A A Frequencies -- 348.1360 419.7347 436.6332 Red. masses -- 2.7374 2.6549 2.5786 Frc consts -- 0.1955 0.2756 0.2896 IR Inten -- 15.6128 4.4763 8.2675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.13 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 0.28 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 8 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 10 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.01 0.04 11 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 12 1 -0.04 0.03 -0.03 -0.13 0.06 0.14 0.23 -0.04 0.29 13 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 14 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 15 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 16 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 8 0.05 -0.04 0.10 0.01 0.00 -0.03 0.02 -0.01 0.00 18 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 19 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 13 14 15 A A A Frequencies -- 448.2954 489.4288 558.2390 Red. masses -- 2.8250 4.8012 6.7797 Frc consts -- 0.3345 0.6776 1.2448 IR Inten -- 7.6275 0.5191 1.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 9 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 10 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 0.12 -0.08 -0.09 11 6 -0.05 0.04 -0.06 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 13 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.04 14 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 15 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 18 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 19 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 16 17 18 A A A Frequencies -- 707.5830 712.6870 747.4905 Red. masses -- 1.4160 1.7348 1.1260 Frc consts -- 0.4177 0.5192 0.3707 IR Inten -- 21.3938 0.6703 7.5393 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 3 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 4 6 -0.04 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 5 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 8 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 9 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 10 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 13 1 -0.08 -0.01 -0.14 -0.05 0.01 -0.12 0.05 0.00 0.09 14 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.29 0.09 -0.62 19 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.7800 822.3980 855.3958 Red. masses -- 1.2854 5.2309 2.8839 Frc consts -- 0.5016 2.0844 1.2433 IR Inten -- 51.7111 5.3877 28.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 13 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 14 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.2915 897.8431 945.4756 Red. masses -- 4.4712 1.5983 1.5384 Frc consts -- 2.1022 0.7591 0.8102 IR Inten -- 84.4637 16.1012 6.3029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 -0.06 -0.09 0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 0.02 0.05 -0.01 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 -0.06 0.12 -0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 -0.04 0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 -0.05 -0.17 -0.30 0.03 -0.06 -0.10 -0.24 0.12 0.20 8 1 -0.21 0.10 -0.25 0.16 -0.01 0.33 -0.01 0.03 0.11 9 1 -0.25 -0.07 -0.09 0.22 0.00 0.42 -0.10 -0.04 -0.12 10 6 0.06 -0.11 -0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 11 6 0.10 0.08 -0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 1 0.02 0.13 0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.02 13 1 -0.08 -0.06 0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 14 1 -0.14 0.12 -0.31 0.15 0.06 0.06 0.46 0.40 -0.05 15 16 -0.01 0.09 0.05 0.00 0.02 0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 18 1 0.03 0.09 -0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 19 1 -0.05 -0.10 -0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6454 962.5879 985.6939 Red. masses -- 1.5444 1.5125 1.6819 Frc consts -- 0.8310 0.8257 0.9628 IR Inten -- 3.0083 1.4685 3.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 7 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 8 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 9 1 0.21 0.06 0.17 0.23 -0.03 0.55 -0.13 0.01 -0.28 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 13 1 -0.10 -0.11 -0.02 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 14 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 18 1 -0.31 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 28 29 30 A A A Frequencies -- 1040.5116 1058.0319 1106.4132 Red. masses -- 1.3834 1.2669 1.7925 Frc consts -- 0.8825 0.8356 1.2928 IR Inten -- 122.4568 19.9117 4.0111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 2 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 4 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 7 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 8 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 9 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 10 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 11 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 12 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 13 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 14 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 8 -0.03 -0.06 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 19 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9220 1178.4327 1194.4397 Red. masses -- 1.3701 11.5178 1.0587 Frc consts -- 1.0992 9.4239 0.8900 IR Inten -- 12.0055 266.7864 1.8253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 -0.01 -0.01 8 1 -0.13 0.53 0.07 -0.05 0.21 0.03 -0.14 0.63 0.08 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 13 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 14 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 34 35 36 A A A Frequencies -- 1271.4582 1301.9232 1322.5579 Red. masses -- 1.3232 1.1475 1.2029 Frc consts -- 1.2604 1.1460 1.2397 IR Inten -- 1.0027 27.1134 23.0834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 2 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 5 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 7 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 8 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 10 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 12 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 13 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 14 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 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 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 19 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.7342 1382.1603 1448.1660 Red. masses -- 1.9062 1.9557 6.5207 Frc consts -- 2.0765 2.2012 8.0572 IR Inten -- 7.2108 14.5811 16.7095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 8 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 9 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 10 6 0.04 -0.08 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 11 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 12 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 13 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 14 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 15 16 0.00 0.00 0.00 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 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 19 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 40 41 42 A A A Frequencies -- 1572.2027 1650.7476 1658.4497 Red. masses -- 8.3296 9.6252 9.8560 Frc consts -- 12.1309 15.4533 15.9718 IR Inten -- 140.2942 97.8192 19.0504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.11 -0.13 -0.06 -0.20 0.36 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.09 0.03 0.25 -0.25 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.08 -0.02 4 6 -0.31 -0.25 0.13 0.43 0.10 -0.18 0.22 0.06 -0.09 5 6 0.17 0.03 -0.08 -0.04 0.02 0.02 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.04 0.01 0.02 -0.35 -0.24 0.17 7 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 -0.01 0.05 -0.01 8 1 -0.07 0.09 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.00 -0.18 0.00 10 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.07 0.07 0.03 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 -0.19 -0.06 0.08 12 1 -0.21 0.11 0.09 0.10 -0.03 -0.05 0.09 0.16 -0.04 13 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 14 1 0.14 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.08 0.04 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.10 -0.03 19 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 43 44 45 A A A Frequencies -- 1733.9575 2707.6806 2709.9455 Red. masses -- 9.6143 1.0962 1.0939 Frc consts -- 17.0312 4.7354 4.7331 IR Inten -- 48.8282 34.9716 63.4488 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.03 -0.59 0.14 0.00 -0.08 0.02 8 1 0.09 0.25 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 0.14 -0.05 0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 11 6 0.02 0.01 -0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 12 1 -0.04 0.18 0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 13 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.02 0.01 0.01 0.06 -0.06 -0.07 -0.49 0.40 0.53 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 0.00 0.02 0.00 -0.02 -0.07 0.00 0.16 0.52 -0.03 19 1 -0.01 0.01 -0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.06 46 47 48 A A A Frequencies -- 2743.8983 2746.8379 2756.4906 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7558 4.7992 IR Inten -- 62.5142 50.2102 71.7151 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 1 0.12 0.67 -0.06 0.11 0.63 -0.06 0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 13 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 14 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 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 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.1756 2765.5556 2776.0213 Red. masses -- 1.0565 1.0747 1.0549 Frc consts -- 4.7459 4.8427 4.7896 IR Inten -- 225.2262 209.3571 112.3194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 7 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 8 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 10 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 12 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 13 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 14 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 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 0.03 0.11 0.00 0.06 0.22 0.00 0.19 0.76 -0.01 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 -- 897.205722612.180253048.71950 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99998 0.00495 Z 0.01921 -0.00500 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03316 0.02841 Rotational constants (GHZ): 2.01151 0.69089 0.59197 1 imaginary frequencies ignored. Zero-point vibrational energy 346297.7 (Joules/Mol) 82.76714 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.20 138.29 155.16 227.94 314.13 (Kelvin) 344.58 420.05 437.50 500.89 603.90 628.22 645.00 704.18 803.18 1018.05 1025.40 1075.47 1170.85 1183.25 1230.72 1285.25 1291.79 1360.33 1374.96 1384.95 1418.19 1497.06 1522.27 1591.88 1678.94 1695.50 1718.53 1829.34 1873.17 1902.86 1956.35 1988.62 2083.59 2262.05 2375.05 2386.14 2494.77 3895.74 3899.00 3947.85 3952.08 3965.97 3972.71 3979.01 3994.07 Zero-point correction= 0.131898 (Hartree/Particle) Thermal correction to Energy= 0.142123 Thermal correction to Enthalpy= 0.143068 Thermal correction to Gibbs Free Energy= 0.095807 Sum of electronic and zero-point Energies= 0.128170 Sum of electronic and thermal Energies= 0.138396 Sum of electronic and thermal Enthalpies= 0.139340 Sum of electronic and thermal Free Energies= 0.092080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.184 38.222 99.468 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.347 Vibrational 87.406 32.260 27.855 Vibration 1 0.598 1.970 4.264 Vibration 2 0.603 1.952 3.532 Vibration 3 0.606 1.943 3.307 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.807 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.394 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.427 0.893 Vibration 11 0.797 1.390 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.273 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.854634D-44 -44.068220 -101.470826 Total V=0 0.398513D+17 16.600442 38.223930 Vib (Bot) 0.104331D-57 -57.981587 -133.507537 Vib (Bot) 1 0.311858D+01 0.493957 1.137377 Vib (Bot) 2 0.213674D+01 0.329751 0.759281 Vib (Bot) 3 0.190007D+01 0.278769 0.641888 Vib (Bot) 4 0.127672D+01 0.106096 0.244294 Vib (Bot) 5 0.906614D+00 -0.042578 -0.098039 Vib (Bot) 6 0.818904D+00 -0.086767 -0.199789 Vib (Bot) 7 0.654330D+00 -0.184203 -0.424143 Vib (Bot) 8 0.623979D+00 -0.204830 -0.471639 Vib (Bot) 9 0.530604D+00 -0.275229 -0.633739 Vib (Bot) 10 0.418419D+00 -0.378388 -0.871272 Vib (Bot) 11 0.396977D+00 -0.401234 -0.923876 Vib (Bot) 12 0.383061D+00 -0.416733 -0.959562 Vib (Bot) 13 0.338943D+00 -0.469873 -1.081922 Vib (Bot) 14 0.278893D+00 -0.554562 -1.276927 Vib (V=0) 0.486491D+03 2.687075 6.187219 Vib (V=0) 1 0.365841D+01 0.563292 1.297027 Vib (V=0) 2 0.269446D+01 0.430472 0.991198 Vib (V=0) 3 0.246475D+01 0.391773 0.902091 Vib (V=0) 4 0.187114D+01 0.272105 0.626546 Vib (V=0) 5 0.153535D+01 0.186207 0.428758 Vib (V=0) 6 0.145948D+01 0.164198 0.378081 Vib (V=0) 7 0.132350D+01 0.121723 0.280278 Vib (V=0) 8 0.129959D+01 0.113808 0.262051 Vib (V=0) 9 0.122907D+01 0.089576 0.206256 Vib (V=0) 10 0.115198D+01 0.061444 0.141480 Vib (V=0) 11 0.113843D+01 0.056306 0.129649 Vib (V=0) 12 0.112987D+01 0.053028 0.122102 Vib (V=0) 13 0.110406D+01 0.042991 0.098990 Vib (V=0) 14 0.107252D+01 0.030406 0.070013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956870D+06 5.980853 13.771422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044300 0.000064706 0.000019235 2 6 0.000044338 -0.000040885 -0.000038129 3 6 -0.000146695 0.000065757 0.000084467 4 6 0.000042152 0.000067320 0.000013348 5 6 0.000072546 0.000013439 -0.000037814 6 6 -0.000064338 -0.000034202 0.000033382 7 1 0.000014605 -0.000010849 -0.000004994 8 1 0.000001829 0.000001169 0.000008994 9 1 0.000000366 -0.000001147 -0.000004245 10 6 0.000100948 -0.000114243 -0.000080629 11 6 -0.000042404 0.000000099 -0.000031562 12 1 0.000007261 0.000000658 0.000011026 13 1 -0.000006809 -0.000000920 -0.000011058 14 1 -0.000000146 -0.000002301 0.000004181 15 16 0.000002957 0.000011527 0.000025041 16 8 -0.000009506 -0.000006818 -0.000005977 17 8 0.000020769 0.000002928 0.000019671 18 1 -0.000000897 -0.000002553 0.000000087 19 1 0.000007325 -0.000013684 -0.000005022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146695 RMS 0.000041839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196653 RMS 0.000027208 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04928 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01972 0.02251 0.02277 0.02339 Eigenvalues --- 0.02620 0.02788 0.03048 0.03308 0.04263 Eigenvalues --- 0.04717 0.06361 0.07159 0.08030 0.08480 Eigenvalues --- 0.10302 0.10761 0.10943 0.11130 0.11242 Eigenvalues --- 0.11385 0.14281 0.14804 0.14990 0.16464 Eigenvalues --- 0.20325 0.24758 0.26093 0.26240 0.26410 Eigenvalues --- 0.26898 0.27406 0.27553 0.27992 0.28044 Eigenvalues --- 0.31122 0.40359 0.41664 0.43520 0.45663 Eigenvalues --- 0.49731 0.64020 0.64500 0.67262 0.71087 Eigenvalues --- 0.96985 Eigenvectors required to have negative eigenvalues: R14 D27 D29 D22 R19 1 0.74605 0.32267 0.27482 -0.21017 -0.16799 D19 A28 R9 R6 R7 1 -0.16631 0.15393 -0.12901 0.11377 -0.11306 Angle between quadratic step and forces= 75.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050932 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 -0.00008 0.00000 -0.00016 -0.00016 2.55901 R2 2.73622 0.00001 0.00000 0.00011 0.00011 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75641 0.00001 0.00000 0.00016 0.00016 2.75657 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75791 -0.00006 0.00000 -0.00006 -0.00006 2.75785 R7 2.59031 -0.00020 0.00000 -0.00038 -0.00038 2.58993 R8 2.76098 0.00002 0.00000 0.00012 0.00012 2.76110 R9 2.59241 0.00003 0.00000 0.00000 0.00000 2.59240 R10 2.55933 -0.00007 0.00000 -0.00016 -0.00016 2.55917 R11 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 -0.00001 0.00000 0.00000 0.00000 2.04805 R14 3.92577 -0.00004 0.00000 0.00026 0.00026 3.92602 R15 2.04830 -0.00001 0.00000 0.00000 0.00000 2.04830 R16 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R17 2.04580 0.00000 0.00000 0.00001 0.00001 2.04580 R18 2.69833 0.00001 0.00000 -0.00005 -0.00005 2.69828 R19 2.74767 0.00000 0.00000 -0.00014 -0.00014 2.74753 A1 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A2 2.12712 0.00000 0.00000 0.00004 0.00004 2.12717 A3 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A4 2.12382 0.00000 0.00000 0.00004 0.00004 2.12387 A5 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A6 2.04207 0.00000 0.00000 -0.00005 -0.00005 2.04202 A7 2.06231 0.00000 0.00000 -0.00006 -0.00006 2.06225 A8 2.10314 -0.00002 0.00000 -0.00015 -0.00015 2.10299 A9 2.10998 0.00002 0.00000 0.00017 0.00017 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12251 0.00000 0.00000 0.00001 0.00001 2.12252 A12 2.10307 0.00000 0.00000 -0.00005 -0.00005 2.10303 A13 2.12246 0.00000 0.00000 0.00002 0.00002 2.12249 A14 2.04213 0.00000 0.00000 -0.00005 -0.00005 2.04207 A15 2.11842 0.00000 0.00000 0.00003 0.00003 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05335 0.00000 0.00000 -0.00004 -0.00004 2.05331 A18 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 A19 2.13126 -0.00002 0.00000 -0.00004 -0.00004 2.13122 A20 1.67285 0.00002 0.00000 0.00019 0.00019 1.67305 A21 2.16443 0.00000 0.00000 -0.00005 -0.00005 2.16438 A22 1.72910 0.00001 0.00000 -0.00008 -0.00008 1.72903 A23 1.97812 0.00002 0.00000 0.00011 0.00011 1.97823 A24 1.43310 -0.00002 0.00000 -0.00021 -0.00021 1.43289 A25 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A26 2.12640 0.00000 0.00000 -0.00001 -0.00001 2.12638 A27 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A28 2.24662 0.00001 0.00000 0.00035 0.00035 2.24697 A29 2.12813 -0.00002 0.00000 0.00010 0.00010 2.12823 D1 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D2 -3.13283 0.00000 0.00000 0.00003 0.00003 -3.13280 D3 -3.12338 0.00001 0.00000 0.00020 0.00020 -3.12319 D4 0.00656 0.00000 0.00000 0.00021 0.00021 0.00677 D5 0.00495 0.00000 0.00000 -0.00011 -0.00011 0.00484 D6 -3.13738 0.00000 0.00000 -0.00021 -0.00021 -3.13759 D7 -3.13453 0.00000 0.00000 -0.00028 -0.00028 -3.13481 D8 0.00633 -0.00001 0.00000 -0.00038 -0.00038 0.00595 D9 -0.02927 -0.00001 0.00000 -0.00027 -0.00027 -0.02953 D10 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D11 3.12350 0.00000 0.00000 -0.00028 -0.00028 3.12322 D12 0.11423 0.00000 0.00000 0.00001 0.00001 0.11423 D13 0.01349 0.00001 0.00000 0.00058 0.00058 0.01407 D14 -3.00516 0.00002 0.00000 0.00090 0.00090 -3.00427 D15 3.02222 0.00000 0.00000 0.00027 0.00027 3.02249 D16 0.00356 0.00001 0.00000 0.00059 0.00059 0.00415 D17 0.10192 0.00000 0.00000 -0.00041 -0.00041 0.10151 D18 1.92682 0.00002 0.00000 -0.00039 -0.00039 1.92643 D19 -2.88308 0.00000 0.00000 -0.00051 -0.00051 -2.88359 D20 -2.90370 0.00001 0.00000 -0.00010 -0.00010 -2.90380 D21 -1.07881 0.00003 0.00000 -0.00008 -0.00008 -1.07889 D22 0.39448 0.00001 0.00000 -0.00020 -0.00020 0.39428 D23 0.01074 -0.00001 0.00000 -0.00069 -0.00069 0.01004 D24 3.13284 0.00000 0.00000 -0.00073 -0.00073 3.13211 D25 3.03083 -0.00002 0.00000 -0.00100 -0.00100 3.02983 D26 -0.13026 -0.00002 0.00000 -0.00104 -0.00104 -0.13130 D27 -0.49592 -0.00001 0.00000 -0.00030 -0.00030 -0.49622 D28 3.04863 -0.00001 0.00000 -0.00034 -0.00034 3.04830 D29 2.77223 0.00000 0.00000 0.00002 0.00002 2.77225 D30 0.03360 0.00001 0.00000 -0.00001 -0.00001 0.03359 D31 -0.02059 0.00000 0.00000 0.00046 0.00046 -0.02013 D32 3.12178 0.00001 0.00000 0.00056 0.00056 3.12234 D33 3.14135 0.00000 0.00000 0.00050 0.00050 -3.14134 D34 0.00053 0.00000 0.00000 0.00060 0.00060 0.00113 D35 0.98896 0.00002 0.00000 -0.00051 -0.00051 0.98845 D36 -3.13209 0.00000 0.00000 -0.00052 -0.00052 -3.13261 D37 -1.16838 0.00002 0.00000 -0.00043 -0.00043 -1.16881 D38 1.81963 0.00002 0.00000 0.00079 0.00079 1.82041 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-9.848841D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C8H8O2S1|SJH115|20-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.5930116424,0.2259360761,-0.1431290027|C,- 2.4976488204,1.1272389806,0.3077589047|C,-3.7511924255,0.7107608505,0. 9264454909|C,-4.0324896982,-0.7183414438,1.0183789526|C,-3.0253439363, -1.6393627143,0.4968053174|C,-1.8658713758,-1.1924536202,-0.0418267634 |H,-4.6026253414,2.6860306257,1.005555715|H,-0.6499942401,0.5328839156 ,-0.5898132134|H,-2.3146001832,2.1998169218,0.2332322122|C,-4.70198029 54,1.6383888021,1.2647053756|C,-5.2515393925,-1.1855868727,1.439746358 1|H,-3.2399866655,-2.7042241589,0.5772330695|H,-1.1073666777,-1.881368 7412,-0.414001537|H,-5.8911719246,-0.6358847128,2.122446171|S,-6.57852 27223,-0.2903112678,-0.2792772365|O,-7.85123954,-0.8022370082,0.116961 117|O,-6.0766319991,1.0711285775,-0.1858964977|H,-5.4933666134,-2.2407 668981,1.4290993704|H,-5.5387030562,1.4364925581,1.9234951962||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=9.677e-010|RMSF=4.184e- 005|ZeroPoint=0.1318978|Thermal=0.1421235|Dipole=1.1096235,0.2401142,- 0.1189728|DipoleDeriv=-0.4454479,0.1830175,0.0582681,0.0590871,-0.5725 051,-0.0736822,0.079386,-0.080465,-0.2998506,0.2465614,-0.3560042,-0.1 320261,-0.0073564,-0.1451093,0.0213307,-0.1251377,0.1542358,0.0165585, -0.3911063,0.423809,0.0550534,0.1106146,-0.6439935,-0.1190229,0.012391 5,-0.1900491,-0.2560543,0.9216783,0.3639846,0.0087995,-0.1289768,0.306 0277,0.133722,-0.2199705,-0.1109882,0.2393285,-0.5693317,-0.3436888,0. 0096935,0.1121157,-0.3262058,-0.0089052,0.1492182,0.1871514,-0.3282879 ,-0.0294352,0.2456095,0.0439755,0.159492,0.4146914,0.001586,0.0209045, -0.1041418,-0.0286648,0.0970665,0.0041865,0.0050227,-0.015167,0.344680 9,0.0293374,0.0093451,-0.0702072,0.1154182,0.3181764,0.0039645,-0.0467 586,0.0905077,0.0910296,-0.0329691,-0.0731322,-0.0040099,0.1938723,0.0 916133,0.0560027,0.0258732,0.0648818,0.2709439,-0.0036929,0.022854,-0. 0228722,0.1212366,0.1959781,-0.4529749,0.0430434,-0.0932557,-0.034583, 0.0816139,0.244171,-0.1624226,-0.0423007,-1.4013007,-0.3880303,-0.1499 491,0.1356902,-0.4846255,0.0830648,-0.3245632,0.0187774,-0.7712263,0.0 899019,0.0202054,0.0308713,0.0028718,0.3051325,-0.0281449,0.0328471,-0 .0125054,0.1567797,0.2328968,-0.0642439,-0.0277408,-0.1584526,0.133612 ,0.051503,-0.0536097,0.0248375,0.1522107,0.2429091,0.0636227,-0.047875 7,-0.0867157,0.0309716,0.026096,0.0634277,-0.0011328,0.2865844,2.15214 38,0.4992845,0.2264588,-0.2193511,1.1038272,-0.2850883,-0.2461739,-0.1 203602,0.9437538,-1.4387717,-0.3838553,-0.1754509,-0.2032204,-0.644450 6,-0.1218199,0.504377,0.1407549,-0.4247997,-0.6193189,0.1535159,0.1470 835,0.1151013,-0.5324604,0.3136022,-0.0832845,0.2020166,-0.4571961,0.1 595018,0.0596319,-0.001105,0.0648293,0.3257281,-0.0678541,0.0378598,0. 012341,0.1980042,0.1462836,-0.0880801,-0.0732258,-0.0027522,0.0572241, -0.0007153,-0.0509633,0.13904,0.1846278|Polar=160.372692,12.1406434,11 7.5916536,-14.6130613,1.7603892,46.5093147|HyperPolar=-218.9333167,247 .3345244,31.3125075,27.4129931,-423.7840918,3.0622472,46.3070135,-192. 5026795,35.9966506,-109.1066782|PG=C01 [X(C8H8O2S1)]|NImag=1||0.577493 41,-0.10714094,0.66911390,-0.21455370,0.06226457,0.23884693,-0.2662208 0,0.16491510,0.10222821,0.59425585,0.21550440,-0.26448516,-0.10725412, -0.12553822,0.64754897,0.10319887,-0.08273209,-0.11090182,-0.22129776, 0.06592627,0.24817949,-0.05247105,0.04051788,0.02954471,-0.19422942,-0 .07095682,0.06120868,0.62938340,0.01614595,0.00094163,-0.00747217,-0.0 6854928,-0.08004247,0.03815915,-0.07870184,0.66944703,0.02795727,-0.01 871648,-0.00719816,0.06648728,0.03627300,-0.09669525,-0.20120052,0.019 05784,0.23614239,-0.01000876,0.02377687,0.00283220,0.00595402,-0.03221 595,-0.00083671,-0.09165921,-0.00498209,0.01302707,0.68372706,0.003813 08,-0.01106746,-0.00205769,-0.03338957,-0.01982077,0.01362569,-0.05591 494,-0.23420919,0.01822179,0.05877152,0.61686874,0.00309150,-0.0104967 1,-0.00524885,-0.00117328,0.01572220,0.00508584,0.01188444,-0.00202099 ,-0.07402690,-0.21045754,0.00016607,0.25101971,-0.00473773,-0.06748221 ,0.00456238,-0.02639129,0.00650219,0.01235832,0.02220518,0.00962411,-0 .00742113,-0.12977005,0.08365165,0.03473627,0.67028630,-0.03506663,-0. 02542493,0.01591425,0.00281259,-0.00770339,-0.00164808,0.01352801,-0.0 3776129,-0.00868123,0.09313330,-0.15584511,-0.05042425,0.08150526,0.55 372628,0.00464436,0.03213915,0.00513216,0.01298277,-0.00348064,-0.0067 0151,-0.00675702,-0.00360655,0.01010724,0.02973025,-0.04602531,-0.0877 0415,-0.25046870,-0.02649569,0.25387989,-0.07804311,-0.00916621,0.0048 5792,0.02562153,0.01209278,-0.00927476,-0.01714632,0.00608558,0.006388 19,-0.06291803,0.01603644,0.03178832,-0.38952047,-0.14523093,0.1520881 7,0.65476017,-0.06652924,-0.25957675,0.02740602,0.04831903,-0.06448410 ,-0.02421591,-0.01926825,0.00217637,0.00825122,-0.01271553,0.02072106, 0.00586586,-0.09285688,-0.12396646,0.04138041,0.08317487,0.58327657,0. 00387656,0.00063006,-0.06890782,-0.00827715,-0.00727530,0.00965720,0.0 0579952,-0.00253747,-0.00641997,0.03229450,-0.00741613,-0.00997639,0.1 5386091,0.06719294,-0.13049739,-0.24180849,-0.03034138,0.25433329,0.00 013786,-0.00045397,-0.00008311,-0.00175518,0.00124889,-0.00095771,0.00 192375,0.02423414,-0.00118187,-0.00000738,0.00072135,0.00397723,-0.000 34515,0.00064570,-0.00016371,0.00020873,0.00032632,-0.00017448,0.04200 717,-0.00080404,0.00072567,0.00032491,0.00191641,-0.00045483,-0.001379 32,0.00864749,-0.03205572,0.00244689,0.00069157,-0.00239421,0.00132454 ,0.00028111,-0.00025730,-0.00048537,-0.00039926,-0.00076926,0.00014108 ,0.01197876,0.25632314,0.00036193,-0.00078465,-0.00023251,-0.00195680, -0.00062896,-0.00154178,0.00428505,-0.00708385,0.00542219,0.00360293,0 .00042889,0.00477156,-0.00063858,0.00022405,-0.00033305,0.00032789,0.0 0062180,-0.00024527,-0.01254500,-0.05089915,0.04088538,-0.17495585,-0. 04568660,0.06354869,-0.03182186,0.00519335,0.01786196,0.00104145,0.000 90904,0.00330478,-0.00015034,-0.00005813,0.00004965,0.00070098,-0.0001 6790,0.00051475,-0.00834214,-0.01421487,0.00674934,0.00005716,0.000175 67,0.00007694,0.21373779,-0.04540161,-0.04884901,0.02165631,0.01751964 ,0.00424608,-0.00851158,0.00139863,-0.00140363,-0.00071092,-0.00014166 ,-0.00010301,0.00001061,-0.00004974,-0.00314728,-0.00007686,-0.0266178 1,-0.02095479,0.01220940,-0.00000083,0.00012211,-0.00003016,0.05283858 ,0.07048708,0.06338308,0.02193479,-0.07082480,0.01826746,-0.00261000,- 0.00347976,0.00331047,-0.00095064,0.00602420,0.00019249,0.00026394,0.0 0013757,0.00051964,-0.00002009,0.00151043,0.00650467,0.00621391,0.0033 6432,0.00012709,-0.00001876,0.00023499,-0.09061636,-0.02439003,0.06579 464,0.00193076,0.02182082,0.00261588,-0.04038319,-0.03098967,-0.001422 35,-0.01238913,-0.02670408,0.00902836,-0.00217260,0.00023758,0.0021675 4,0.00043061,-0.00006902,-0.00025104,-0.00006551,0.00088220,0.00400761 ,-0.00071910,0.00034299,0.00038552,-0.00039348,0.00087524,-0.00090240, 0.05551347,0.00820451,-0.03573592,-0.00463954,-0.03029219,-0.21210069, 0.01237874,-0.01393762,-0.01567600,0.00660814,-0.00123518,0.00087218,0 .00062774,0.00084621,0.00039991,-0.00039886,0.00100532,-0.00196351,-0. 00065718,0.00005512,0.00036092,-0.00012380,0.00077168,0.00017708,-0.00 031142,0.03489669,0.26409706,0.00243476,-0.01089540,0.00527070,-0.0016 7438,0.01270494,-0.04136980,0.00952508,0.01193840,0.00203523,0.0020376 7,0.00046832,0.00105526,-0.00001640,-0.00009934,-0.00004653,0.00379568 ,-0.00086178,0.00625056,0.00039318,-0.00007873,0.00019608,-0.00089004, -0.00037566,-0.00184131,-0.01547001,-0.01365412,0.03019944,0.00380429, -0.01997302,-0.00140658,-0.06561228,0.01816326,0.03435633,-0.22388878, 0.14448594,0.06219535,0.04027785,0.05036359,-0.01568759,-0.01094403,0. 00276217,0.00812787,0.00897128,0.01319758,-0.00383208,-0.03803171,-0.0 1648613,-0.00002346,-0.00057085,0.00026608,0.00027040,-0.00164924,-0.0 0089241,0.00055772,0.42885878,-0.00394584,0.00791462,0.00194329,0.0189 3589,0.00415887,-0.01139686,0.19349678,-0.24960940,-0.06424582,0.00783 101,-0.05602133,-0.00237147,0.00377501,-0.00454571,-0.00301840,-0.0037 8791,-0.00553241,0.00152261,-0.01991008,-0.21141510,0.04651788,0.00016 560,0.00014242,0.00013538,-0.00087397,0.00039225,0.00076906,-0.1647641 9,0.57230731,0.00381596,-0.00377624,-0.00005861,0.01603259,-0.00806640 ,-0.00250499,0.09572027,-0.09334598,-0.09025492,0.01148808,0.00683037, 0.00124578,-0.00284458,0.00127475,0.00447971,0.00239740,0.00436743,-0. 00093171,0.00193208,0.04341156,-0.05001222,-0.00017778,-0.00034682,0.0 0007436,0.00070259,-0.00009625,-0.00059902,-0.21850474,0.02200741,0.23 779781,0.00389530,-0.01816195,-0.00170139,-0.01368531,0.00193520,0.008 81179,0.01148486,-0.07358790,-0.00484202,-0.33708338,-0.09830173,0.099 71808,-0.06694794,0.01447769,0.03654983,0.01253501,0.01996578,-0.00480 556,-0.00020272,0.00181364,-0.00157275,0.00024374,0.00023531,-0.000434 74,0.00004973,0.00060295,-0.00029745,-0.04451085,0.00960725,-0.0154807 9,0.54086198,-0.00125131,0.00144721,0.00064741,0.00190393,-0.00318628, -0.00067975,-0.03423310,-0.02550434,0.01230896,-0.13495778,-0.11818070 ,0.04208567,0.01419982,0.00853420,-0.00490770,0.00174195,-0.00281013,- 0.00091542,-0.00029315,0.00012328,0.00017156,0.00019985,0.00010089,-0. 00010550,-0.00069231,-0.00028089,0.00031203,0.00048518,-0.00732341,0.0 0312958,0.13695726,0.46158844,0.00075566,-0.00327396,-0.00006747,-0.00 221194,0.00039512,0.00364469,0.01229062,-0.00390793,0.00251152,0.14400 097,0.05421117,-0.10737452,0.02134699,-0.00064125,0.00122031,0.0031207 3,0.00147751,0.00004609,-0.00032268,0.00027589,-0.00067187,-0.00016627 ,0.00003712,-0.00031960,-0.00011981,-0.00002437,-0.00020302,-0.0149786 1,0.00100723,-0.00787900,-0.24543317,0.01468085,0.23913242,-0.00080252 ,-0.00069467,0.00408928,0.00002358,0.00015334,0.00001507,-0.00122033,0 .00081850,0.00160176,0.00242293,0.02081074,0.00274110,-0.04223575,-0.0 3483854,-0.00010211,-0.01297390,-0.02948685,0.00838983,-0.00002101,0.0 0006699,0.00006987,-0.00008534,-0.00042404,-0.00010429,-0.00018121,0.0 0000247,-0.00035268,0.00003039,0.00051021,-0.00012906,-0.00167209,0.00 061941,0.00014125,0.05836830,-0.00116481,0.00079774,0.00039727,0.00080 508,0.00035835,-0.00031661,0.00079086,-0.00062745,-0.00067075,0.009307 23,-0.03098019,-0.00545455,-0.03495193,-0.21118177,0.01329049,-0.01749 112,-0.02008637,0.00773872,0.00006597,-0.00011907,0.00000846,-0.000114 82,-0.00013797,0.00004861,-0.00007408,-0.00022730,0.00005257,0.0001398 9,-0.00044475,0.00031334,0.00010504,-0.00097838,-0.00016810,0.04272876 ,0.26244025,0.00397266,0.00041962,0.00592615,0.00027098,0.00001044,-0. 00009829,0.00124124,-0.00112050,0.00109082,0.00312040,-0.01052415,0.00 525496,-0.00032228,0.01333824,-0.04055965,0.00861193,0.01323559,0.0021 8135,0.00016152,0.00004000,0.00018708,-0.00009215,0.00019012,-0.000232 00,-0.00036554,0.00000821,-0.00075198,-0.00020223,-0.00014440,-0.00015 137,0.00000142,-0.00042658,-0.00101774,-0.01615251,-0.01520134,0.02979 861,0.00406804,0.00390259,0.00153713,0.00012161,-0.00081206,0.00096128 ,0.00019879,-0.00054968,-0.00023449,-0.00092546,-0.00036335,0.00433242 ,-0.03256704,0.01229922,0.01861603,-0.12503776,0.08115750,0.04028715,0 .00001460,0.00005616,0.00002215,0.00057617,-0.00051575,-0.00034272,0.0 0002915,-0.00000505,-0.00027766,-0.00032721,0.00010562,-0.00016955,0.0 0014763,0.00009253,-0.00006575,-0.00093068,-0.00042299,-0.00067035,0.1 5485325,0.01686187,-0.03484360,-0.00882994,-0.00096222,-0.00283387,0.0 0036769,-0.00019416,0.00047602,0.00017646,-0.00037758,-0.00107540,-0.0 0006780,-0.00104404,0.00668137,0.00053949,0.08140438,-0.10775863,-0.03 977808,-0.00001660,-0.00005712,0.00001042,0.00003191,-0.00062244,-0.00 002518,0.00032744,-0.00032666,-0.00015904,0.00022580,-0.00001382,0.000 02663,-0.00086214,0.00030904,0.00012901,-0.00055173,0.00082576,0.00032 286,-0.09508200,0.13932295,0.00183491,-0.00281130,0.00627072,0.0008478 9,0.00036643,0.00171286,-0.00014917,-0.00004191,-0.00002723,0.00463443 ,0.00009212,0.00632257,0.01830693,-0.00580849,-0.00251060,0.04024744,- 0.03955561,-0.06307218,0.00003209,0.00001419,0.00005493,-0.00033444,0. 00024659,0.00003581,-0.00026976,0.00002165,-0.00042186,-0.00013710,0.0 0007698,-0.00031987,-0.00044923,-0.00011297,-0.00071080,-0.00069512,0. 00025230,-0.00201210,-0.06401097,0.04725763,0.05464156,-0.00027712,0.0 0135080,0.00022591,0.00116676,0.00004674,-0.00072348,-0.00347930,0.002 96479,-0.00016067,-0.03399490,0.00658786,0.02441711,0.00072899,-0.0017 8991,0.00243196,-0.00122047,-0.00110583,0.00046215,0.00005606,-0.00028 960,0.00029195,-0.00002915,-0.00003437,0.00004309,-0.00000082,-0.00007 369,-0.00003407,0.00289579,-0.00159577,0.00182343,-0.09081553,0.055147 85,0.06847661,0.00009822,-0.00007436,0.00000319,-0.00026536,0.00006852 ,-0.00013933,0.12175272,0.00053286,-0.00131590,-0.00033301,-0.00141084 ,0.00013697,0.00054673,0.00208948,-0.00305135,0.00000079,0.00124920,0. 00925591,0.00147450,-0.00291262,0.00023058,-0.00062817,0.00061643,0.00 160411,-0.00028816,0.00018214,0.00028093,-0.00016303,-0.00002433,-0.00 000151,0.00002233,0.00006194,0.00007647,0.00000173,-0.00407455,-0.0008 7813,-0.00021445,0.05286090,-0.08216735,-0.06041889,-0.00001133,-0.000 02688,0.00001053,0.00014818,-0.00011261,0.00013112,-0.06317830,0.09218 483,-0.00030166,0.00144864,0.00029659,0.00124667,-0.00029756,-0.000641 52,-0.00262947,0.00426990,-0.00107057,0.01068824,-0.00766731,-0.004309 52,0.00371344,-0.00064960,0.00331670,-0.00097485,-0.00133392,0.0005301 0,0.00014240,0.00002345,0.00026693,0.00003176,0.00000680,0.00001000,-0 .00004415,0.00001438,-0.00000721,0.00431831,-0.00018483,0.00156632,0.0 8289489,-0.06305408,-0.10588924,0.00000788,-0.00004723,0.00002423,-0.0 0020072,-0.00000009,-0.00042830,-0.09177470,0.07036325,0.12527046,0.00 057346,0.00251975,-0.00022468,0.00092321,-0.00013486,-0.00073722,-0.00 384037,0.00608521,0.00092165,-0.02871814,-0.00531033,-0.00077488,0.004 77220,-0.00222748,-0.00331800,-0.00196162,-0.00311133,0.00086465,-0.00 017658,-0.00127239,-0.00041591,-0.00062507,-0.00028589,0.00028322,-0.0 0008000,-0.00053601,-0.00006594,0.00223058,-0.00504327,-0.00228132,0.0 1268019,-0.00502675,0.01091091,0.00005094,0.00070577,-0.00008570,-0.00 043361,0.00056352,0.00026556,0.00212832,0.00078206,-0.00944085,0.46120 065,0.00355988,-0.01040118,-0.00156957,-0.01047342,0.00072259,0.005974 16,0.02083519,-0.02810098,-0.00656767,0.03242850,0.02008445,-0.0098048 7,-0.01029877,0.00220657,0.00640546,0.00571016,0.00989490,-0.00241540, -0.00101787,0.00125866,-0.00264789,-0.00024411,0.00000876,-0.00004526, -0.00001449,0.00040430,-0.00032254,-0.03996979,-0.00146623,-0.01962616 ,-0.04435138,-0.00363927,-0.01966863,0.00024486,0.00024365,0.00003700, 0.00022599,-0.00030222,-0.00031454,0.00397773,0.00032627,0.00790182,0. 31280260,0.42197016,-0.00065711,0.00421294,0.00012568,0.00300216,-0.00 054509,-0.00213181,-0.00707148,0.01328181,0.00168081,-0.02636488,-0.01 021784,0.00394878,0.00526255,-0.00174443,-0.00419965,-0.00297334,-0.00 366783,0.00137981,-0.00052872,-0.00014215,-0.00062999,0.00003706,-0.00 002413,0.00013487,0.00009891,0.00004842,0.00009828,0.01353842,-0.00591 019,0.00696254,0.02064706,-0.00138051,-0.00528039,0.00000297,-0.000045 80,0.00028563,0.00016236,-0.00004384,0.00010683,-0.00604747,0.00216312 ,-0.01787406,-0.08712306,-0.01976443,0.09299098,-0.00065844,-0.0008999 8,0.00035315,0.00016952,0.00025274,0.00009310,-0.00028863,-0.00324937, -0.00129287,0.00731488,0.00271401,-0.00322308,-0.00212978,0.00105869,0 .00156702,0.00073740,0.00116667,-0.00023834,-0.00004585,0.00064267,-0. 00002195,0.00046045,0.00021668,-0.00025546,0.00007427,0.00033647,-0.00 001663,-0.00272840,0.00023752,-0.00039647,-0.01767660,0.00316468,-0.00 916979,-0.00008391,-0.00049913,-0.00003174,0.00026822,-0.00036302,-0.0 0020749,-0.00091397,0.00011198,0.00205765,-0.37376383,-0.17631459,0.11 235462,0.39940319,-0.00042794,0.00000798,0.00021796,0.00038358,0.00018 884,-0.00017871,-0.00055922,-0.00094742,-0.00032349,0.00237887,0.00093 821,-0.00107276,-0.00020444,0.00046207,0.00037883,0.00012652,-0.000045 22,-0.00006451,0.00011865,-0.00002303,0.00021666,0.00016445,0.00006526 ,-0.00009045,0.00002414,0.00000793,0.00001135,-0.00152441,-0.00003562, -0.00089532,-0.00113506,0.00250055,-0.00143298,-0.00013411,-0.00027910 ,-0.00006296,0.00002969,-0.00008028,-0.00004064,-0.00045335,-0.0001506 6,0.00038749,-0.14395691,-0.07796249,0.04538348,0.16989630,0.09064778, 0.00004517,0.00050205,0.00000336,0.00035975,-0.00005648,-0.00009610,-0 .00071502,0.00127334,0.00080610,-0.00276208,-0.00082374,0.00087742,0.0 0072520,-0.00040129,-0.00025302,-0.00027534,-0.00067235,0.00010135,0.0 0006479,-0.00036349,0.00015997,-0.00014145,-0.00006739,0.00004596,-0.0 0003820,-0.00014258,-0.00000646,0.00115225,0.00037703,0.00057132,-0.00 014763,-0.00170304,0.00531154,0.00004893,0.00018486,-0.00008238,-0.000 14603,0.00015726,0.00005583,0.00083249,0.00034091,-0.00130756,0.110648 41,0.05866198,-0.04705764,-0.11061972,-0.05018030,0.04091400,-0.003338 94,0.01045892,0.00174779,0.01101156,-0.00125988,-0.00724021,-0.0369005 1,0.03653701,0.00245661,-0.02608953,-0.01839556,0.00848413,0.00793236, -0.00210427,-0.00505089,-0.00550841,-0.00841077,0.00237044,-0.00155504 ,-0.00185024,-0.00013313,0.00042992,0.00011242,-0.00001120,0.00002800, 0.00025538,0.00025244,0.04158296,-0.00688831,0.01780534,0.03345795,-0. 00054604,0.01211055,-0.00001591,-0.00028640,0.00010932,0.00018230,-0.0 0012388,0.00005742,-0.00276596,0.00170360,-0.00311579,-0.07711139,-0.1 0025769,-0.01916420,-0.00930382,-0.02427866,-0.00041764,0.07234864,-0. 00338602,0.01044954,0.00157369,0.01130479,-0.00074931,-0.00656604,-0.0 2414027,0.03221783,0.00841113,-0.02537254,-0.02053272,0.01110161,0.009 24929,-0.00220225,-0.00556162,-0.00535169,-0.00942003,0.00222130,-0.00 154614,-0.00330243,-0.00057151,0.00019120,-0.00002052,0.00003851,0.000 05339,-0.00035446,0.00021580,0.04520520,-0.00681117,0.02193750,0.03861 557,-0.01154569,0.02040538,-0.00002675,-0.00007030,0.00002065,-0.00019 210,0.00028311,0.00025670,-0.00255403,0.00140875,-0.00463413,-0.159380 35,-0.33119867,-0.02270040,0.00257465,-0.01454927,-0.00755182,0.116642 82,0.35681640,-0.00280989,0.00762679,0.00155827,0.00944953,-0.00060773 ,-0.00519230,-0.02696516,0.02706814,0.00625333,-0.01763449,-0.01350096 ,0.00515700,0.00542977,-0.00140404,-0.00323259,-0.00383546,-0.00631186 ,0.00158352,-0.00015845,-0.00131301,0.00113994,0.00029604,0.00013200,- 0.00019194,-0.00014579,0.00020738,-0.00001688,0.02867807,-0.00633961,0 .00083316,0.02112771,0.00375538,0.01107920,-0.00005989,-0.00019397,-0. 00007841,0.00004047,-0.00003948,0.00003213,-0.00165696,0.00099188,-0.0 0223118,-0.01509757,-0.00536652,-0.02643614,0.00788980,0.00792939,0.00 111192,0.00031729,-0.01020248,0.02655958,-0.00019455,0.00037189,-0.000 01658,0.00028272,-0.00056417,-0.00021310,-0.00191702,0.00037874,0.0036 7723,-0.01487554,-0.03202039,0.00471565,-0.00146313,-0.00042775,-0.001 09226,-0.00006772,-0.00054655,0.00000031,-0.00009883,-0.00012897,-0.00 010319,0.00000112,-0.00000096,0.00002241,-0.00007018,-0.00008141,0.000 14814,0.00099790,0.00011148,0.00029490,-0.04280388,-0.03786558,-0.0012 1911,-0.00078329,0.00038319,0.00048476,0.00002651,0.00008087,0.0001584 3,0.00444749,0.01096473,0.00351622,0.00113850,0.00462272,-0.00207474,- 0.00035593,-0.00093694,0.00073428,-0.00097964,-0.00047356,-0.00111910, 0.05661115,-0.00003863,0.00032165,0.00005907,0.00035087,-0.00010162,-0 .00011274,-0.00183186,0.00037984,-0.00068585,-0.01884047,-0.01769662,0 .00460529,0.00047163,-0.00027439,0.00018198,-0.00004627,-0.00071588,0. 00001213,0.00000562,-0.00024493,0.00021085,-0.00006494,-0.00004193,0.0 0002114,-0.00005262,-0.00006071,-0.00003562,0.00040861,-0.00005574,0.0 0032702,-0.04080404,-0.21711426,-0.00267021,0.00024303,0.00045078,-0.0 0013087,-0.00009322,0.00016044,0.00000500,0.00133718,-0.01813367,-0.00 703915,0.00410212,-0.00302664,0.00364197,-0.00128319,-0.00089763,0.000 35652,-0.00017426,0.00004567,-0.00022037,0.05612812,0.25690933,-0.0001 7117,0.00015319,-0.00010810,0.00020949,-0.00009780,-0.00027013,0.00161 736,0.00162022,0.00484987,0.00500485,0.00823361,0.00394002,-0.00045682 ,0.00042134,-0.00277215,-0.00005625,-0.00018801,-0.00001403,-0.0002276 2,-0.00020610,-0.00022385,0.00004346,-0.00000012,0.00003047,0.00007840 ,0.00000641,0.00017222,0.00153452,-0.00014614,0.00064751,0.00043722,-0 .00308185,-0.03494026,0.00050883,-0.00010282,0.00026373,0.00010974,0.0 0000172,0.00025729,0.00210861,-0.01388772,0.00256190,-0.00213666,0.006 96471,-0.00172613,0.00039517,-0.00042199,-0.00050555,-0.00129308,-0.00 113042,-0.00178778,-0.00783359,0.00171666,0.02969987,-0.00019386,0.000 02348,-0.00015853,0.00056765,0.00137995,0.00383835,-0.02680776,0.00805 739,0.01928853,-0.00132457,0.00004333,-0.00078766,-0.00000473,-0.00029 961,-0.00004742,-0.00002800,0.00005653,0.00017334,-0.00144687,-0.00538 304,0.00798671,-0.00027432,0.00001024,-0.00025695,0.00004882,0.0000768 6,-0.00004909,-0.14138489,-0.02796697,0.08797141,0.00004430,0.00035301 ,0.00053346,0.00001132,0.00004802,-0.00005478,0.00000103,0.00001276,0. 00000785,0.00048818,0.00030900,-0.00013594,0.00101425,-0.00146341,-0.0 0310224,-0.00048051,0.00048925,0.00065278,-0.00340631,-0.00141605,-0.0 0374739,0.00010398,0.00018283,0.00012772,0.17307226,0.00053619,-0.0000 2221,-0.00024936,0.00144757,-0.00139897,0.00075970,0.01843358,0.003353 83,-0.01115403,0.00127182,-0.00081743,-0.00127058,-0.00030874,0.000069 36,0.00037015,0.00009700,0.00041181,0.00002073,-0.01634425,-0.00810148 ,0.01452239,-0.00006587,-0.00006760,-0.00011121,-0.00005190,-0.0000613 6,0.00000781,-0.02801774,-0.04076237,0.02274267,0.00002737,-0.00187225 ,-0.00041450,-0.00003004,0.00004358,-0.00002255,0.00001889,-0.00003187 ,-0.00003536,-0.00033236,0.00033311,0.00049251,-0.00127071,-0.00102018 ,-0.00254524,0.00023467,0.00015118,0.00010951,-0.00113689,-0.00046651, -0.00221126,0.00000455,0.00009643,0.00014519,0.02548638,0.05016248,-0. 00087883,0.00215434,0.00011867,0.00520696,-0.00047841,0.00334513,0.009 05944,0.00542141,-0.00123038,-0.00459858,-0.00431110,-0.00017740,0.001 34517,-0.00034762,-0.00083399,-0.00092884,-0.00167016,0.00063825,0.009 51351,0.00688392,0.00057276,-0.00009615,0.00004478,-0.00050856,-0.0000 5620,0.00012722,-0.00001495,0.10004408,0.01939986,-0.10146651,0.004977 81,-0.00072357,0.00140825,-0.00002165,-0.00008545,-0.00002989,0.000049 37,-0.00004572,0.00001161,-0.00058035,-0.00011335,-0.00008447,-0.00219 219,0.00217009,-0.00237670,0.00076346,0.00023882,-0.00065106,-0.009286 64,-0.00726575,-0.01614228,-0.00008046,-0.00024314,-0.00007427,-0.1122 4022,-0.02115645,0.11749467||0.00004430,-0.00006471,-0.00001923,-0.000 04434,0.00004088,0.00003813,0.00014670,-0.00006576,-0.00008447,-0.0000 4215,-0.00006732,-0.00001335,-0.00007255,-0.00001344,0.00003781,0.0000 6434,0.00003420,-0.00003338,-0.00001461,0.00001085,0.00000499,-0.00000 183,-0.00000117,-0.00000899,-0.00000037,0.00000115,0.00000424,-0.00010 095,0.00011424,0.00008063,0.00004240,-0.00000010,0.00003156,-0.0000072 6,-0.00000066,-0.00001103,0.00000681,0.00000092,0.00001106,0.00000015, 0.00000230,-0.00000418,-0.00000296,-0.00001153,-0.00002504,0.00000951, 0.00000682,0.00000598,-0.00002077,-0.00000293,-0.00001967,0.00000090,0 .00000255,-0.00000009,-0.00000732,0.00001368,0.00000502|||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:05:32 2018.