Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11104. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.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 0.66646 -0.53683 0.84487 C 0.83749 0.90271 0.54203 C 1.89443 1.27221 -0.40361 C 2.68328 0.34218 -0.98325 C 2.49892 -1.0723 -0.70035 C 1.54017 -1.48734 0.15585 C -0.35348 -0.95973 1.6603 C -0.04544 1.82461 1.01518 H 2.01932 2.33605 -0.60847 H 3.47651 0.61632 -1.67909 H 3.16009 -1.77684 -1.2055 H 1.38884 -2.54479 0.37605 H -0.6042 -2.0092 1.77167 H -0.04903 2.85073 0.66692 S -1.37688 0.07351 -0.14732 O -2.80473 0.45832 -1.07456 O -2.71047 -0.92057 -0.67555 H -0.72023 1.67763 1.84989 H -0.8505 -0.34113 2.40043 Add virtual bond connecting atoms S15 and C1 Dist= 4.44D+00. Add virtual bond connecting atoms S15 and C2 Dist= 4.65D+00. Add virtual bond connecting atoms S15 and C7 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.481 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4634 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3726 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.3521 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4656 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3614 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.463 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3503 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4542 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3508 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(7,15) 2.32 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(8,14) 1.0836 calculate D2E/DX2 analytically ! ! R19 R(8,18) 1.0834 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.7455 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.7452 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7829 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4496 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5489 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 119.249 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 117.4064 calculate D2E/DX2 analytically ! ! A6 A(1,2,8) 120.8153 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 121.4165 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 123.5511 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 75.0582 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6456 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 116.727 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.6246 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.8219 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.7269 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 117.451 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.8083 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 117.486 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.7056 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.509 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 116.8611 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 121.6255 calculate D2E/DX2 analytically ! ! A22 A(1,7,13) 122.0612 calculate D2E/DX2 analytically ! ! A23 A(1,7,19) 124.7439 calculate D2E/DX2 analytically ! ! A24 A(13,7,15) 114.1369 calculate D2E/DX2 analytically ! ! A25 A(13,7,19) 112.0645 calculate D2E/DX2 analytically ! ! A26 A(15,7,19) 94.3295 calculate D2E/DX2 analytically ! ! A27 A(2,8,14) 122.1203 calculate D2E/DX2 analytically ! ! A28 A(2,8,18) 125.4415 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.9646 calculate D2E/DX2 analytically ! ! A30 A(1,15,17) 130.0701 calculate D2E/DX2 analytically ! ! A31 A(2,15,7) 62.3075 calculate D2E/DX2 analytically ! ! A32 A(2,15,16) 144.0892 calculate D2E/DX2 analytically ! ! A33 A(2,15,17) 164.4736 calculate D2E/DX2 analytically ! ! A34 A(7,15,16) 150.803 calculate D2E/DX2 analytically ! ! A35 A(7,15,17) 108.6163 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 48.6757 calculate D2E/DX2 analytically ! ! A37 L(1,15,16,17,-1) 178.7458 calculate D2E/DX2 analytically ! ! A38 L(1,15,16,17,-2) 189.4455 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4633 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.7267 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.1747 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.9846 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.862 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -178.891 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 176.5118 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -4.2411 calculate D2E/DX2 analytically ! ! D9 D(15,1,6,5) 91.0887 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,12) -89.6642 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 169.8268 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,19) -23.3052 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) -4.682 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 162.1859 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,17) 56.2672 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.1808 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -179.2133 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -172.9658 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 7.6401 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,4) -80.5281 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) 100.0778 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,14) -168.7632 calculate D2E/DX2 analytically ! ! D23 D(1,2,8,18) 19.7778 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,14) 4.1513 calculate D2E/DX2 analytically ! ! D25 D(3,2,8,18) -167.3077 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,14) -116.3319 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,18) 72.209 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,7) 138.6239 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,16) -58.4129 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,17) 81.4648 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,7) -103.3175 calculate D2E/DX2 analytically ! ! D32 D(8,2,15,16) 59.6458 calculate D2E/DX2 analytically ! ! D33 D(8,2,15,17) -160.4766 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.808 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -179.3675 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -179.8275 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -0.003 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -0.4568 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 179.4324 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) 179.7114 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) -0.3994 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -0.9219 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,12) 179.867 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,1) 179.1936 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,12) -0.0175 calculate D2E/DX2 analytically ! ! D46 D(13,7,15,2) -149.3045 calculate D2E/DX2 analytically ! ! D47 D(13,7,15,16) 51.3218 calculate D2E/DX2 analytically ! ! D48 D(13,7,15,17) 16.9672 calculate D2E/DX2 analytically ! ! D49 D(19,7,15,2) 94.1607 calculate D2E/DX2 analytically ! ! D50 D(19,7,15,16) -65.213 calculate D2E/DX2 analytically ! ! D51 D(19,7,15,17) -99.5676 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666457 -0.536826 0.844868 2 6 0 0.837486 0.902712 0.542026 3 6 0 1.894425 1.272208 -0.403612 4 6 0 2.683279 0.342179 -0.983253 5 6 0 2.498915 -1.072296 -0.700354 6 6 0 1.540173 -1.487341 0.155854 7 6 0 -0.353481 -0.959728 1.660299 8 6 0 -0.045442 1.824607 1.015176 9 1 0 2.019324 2.336053 -0.608467 10 1 0 3.476508 0.616317 -1.679088 11 1 0 3.160088 -1.776842 -1.205499 12 1 0 1.388835 -2.544788 0.376050 13 1 0 -0.604201 -2.009204 1.771666 14 1 0 -0.049026 2.850730 0.666916 15 16 0 -1.376881 0.073511 -0.147315 16 8 0 -2.804728 0.458317 -1.074561 17 8 0 -2.710468 -0.920572 -0.675548 18 1 0 -0.720231 1.677625 1.849889 19 1 0 -0.850503 -0.341127 2.400426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480957 0.000000 3 C 2.517779 1.465564 0.000000 4 C 2.860463 2.459192 1.350270 0.000000 5 C 2.456083 2.864352 2.439296 1.454222 0.000000 6 C 1.463420 2.520962 2.837888 2.439549 1.350756 7 C 1.372606 2.477422 3.780787 4.231458 3.704257 8 C 2.472280 1.361368 2.466006 3.692862 4.220052 9 H 3.492258 2.185141 1.090565 2.134674 3.443152 10 H 3.949238 3.461186 2.135420 1.090207 2.182893 11 H 3.458300 3.953269 3.397298 2.183344 1.090278 12 H 2.184841 3.495252 3.928480 3.443526 2.135218 13 H 2.154396 3.474152 4.662899 4.891432 4.076519 14 H 3.466860 2.143893 2.723006 4.059726 4.873558 15 S 2.352056 2.462963 3.493423 4.154019 4.079279 16 O 4.089455 4.009559 4.816080 5.489995 5.532760 17 O 3.723244 4.170711 5.107570 5.548128 5.211651 18 H 2.799422 2.176575 3.475494 4.625364 4.942540 19 H 2.181565 2.801802 4.242653 4.940021 4.622558 6 7 8 9 10 6 C 0.000000 7 C 2.475410 0.000000 8 C 3.771155 2.874647 0.000000 9 H 3.928373 4.651846 2.676014 0.000000 10 H 3.397320 5.320173 4.595993 2.495417 0.000000 11 H 2.135701 4.607129 5.308225 4.309721 2.460004 12 H 1.090680 2.682793 4.642978 5.018904 4.309821 13 H 2.735238 1.084741 3.947480 5.606173 5.954263 14 H 4.648182 3.949569 1.083617 2.483861 4.788082 15 S 3.322254 2.320000 2.488062 4.106819 5.118237 16 O 4.917080 3.936867 3.721211 5.197558 6.312238 17 O 4.368112 3.318599 4.182932 5.742912 6.453510 18 H 4.242192 2.669472 1.083370 3.739278 5.585040 19 H 3.473794 1.085120 2.693964 4.945365 6.023467 11 12 13 14 15 11 H 0.000000 12 H 2.495671 0.000000 13 H 4.804932 2.491342 0.000000 14 H 5.934541 5.591392 5.014743 0.000000 15 S 5.012748 3.844293 2.935511 3.184198 0.000000 16 O 6.371194 5.358067 4.362567 4.043547 1.745453 17 O 5.956297 4.533015 3.407394 4.807099 1.745189 18 H 6.027073 4.944606 3.689484 1.796139 2.644465 19 H 5.581112 3.737493 1.799579 3.719593 2.634385 16 17 18 19 16 O 0.000000 17 O 1.438552 0.000000 18 H 3.792657 4.133945 0.000000 19 H 4.066158 3.640995 2.096526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666457 -0.536826 0.844868 2 6 0 0.837486 0.902712 0.542026 3 6 0 1.894425 1.272208 -0.403612 4 6 0 2.683279 0.342179 -0.983253 5 6 0 2.498915 -1.072296 -0.700354 6 6 0 1.540173 -1.487341 0.155854 7 6 0 -0.353481 -0.959728 1.660299 8 6 0 -0.045442 1.824607 1.015176 9 1 0 2.019324 2.336053 -0.608467 10 1 0 3.476508 0.616317 -1.679088 11 1 0 3.160088 -1.776842 -1.205499 12 1 0 1.388835 -2.544788 0.376050 13 1 0 -0.604201 -2.009204 1.771666 14 1 0 -0.049026 2.850730 0.666916 15 16 0 -1.376881 0.073511 -0.147315 16 8 0 -2.804728 0.458317 -1.074561 17 8 0 -2.710468 -0.920572 -0.675548 18 1 0 -0.720231 1.677625 1.849889 19 1 0 -0.850503 -0.341127 2.400426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7179329 0.7188846 0.6690098 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.259421217574 -1.014453842735 1.596569031068 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.582619051118 1.705878751452 1.024280589533 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.579944265059 2.404125099411 -0.762716251317 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.070662372554 0.646625068974 -1.858078996709 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 4.722265038638 -2.026345320415 -1.323477363442 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 2.910505266111 -2.810666794640 0.294521269344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.667982234632 -1.813622901019 3.137510301333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.085873151826 3.448007740556 1.918404509308 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.815969067909 4.414500809158 -1.149836098269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 6.569647917082 1.164670887213 -3.173016580385 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 5.971701002264 -3.357744245403 -2.278063070838 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.624517993423 -4.808952039109 0.710631404901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.141774270618 -3.796845147958 3.347963431574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.092646028111 5.387099188869 1.260288486269 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 -2.601928057530 0.138915741232 -0.278385112637 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.300167883878 0.866093559401 -2.030626110451 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.122042167137 -1.739629009261 -1.276600816989 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 -1.361039545298 3.170251949761 3.495783478867 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 -1.607217755625 -0.644636472873 4.536147634887 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 334.8266123090 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) = 0.144671862333 A.U. after 23 cycles NFock= 22 Conv=0.54D-08 -V/T= 1.0043 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=1.02D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.79D-03 Max=4.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.13D-07 Max=3.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.96D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.44D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14261 -1.12475 -1.04985 -1.00941 -0.96142 Alpha occ. eigenvalues -- -0.92100 -0.87737 -0.84690 -0.78902 -0.74234 Alpha occ. eigenvalues -- -0.64888 -0.62929 -0.61094 -0.60984 -0.56601 Alpha occ. eigenvalues -- -0.54688 -0.54357 -0.52591 -0.51457 -0.50157 Alpha occ. eigenvalues -- -0.48447 -0.47656 -0.46965 -0.44927 -0.40861 Alpha occ. eigenvalues -- -0.39324 -0.33926 -0.33496 -0.32334 Alpha virt. eigenvalues -- -0.05456 -0.03658 0.00272 0.01286 0.01583 Alpha virt. eigenvalues -- 0.04336 0.07094 0.11461 0.12043 0.12213 Alpha virt. eigenvalues -- 0.13255 0.13378 0.14062 0.14196 0.14885 Alpha virt. eigenvalues -- 0.14891 0.15990 0.16693 0.17633 0.18981 Alpha virt. eigenvalues -- 0.19176 0.19678 0.19832 0.20181 0.20668 Alpha virt. eigenvalues -- 0.20753 0.20754 0.21496 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14261 -1.12475 -1.04985 -1.00941 -0.96142 1 1 C 1S 0.14711 0.42177 -0.19788 0.28270 0.02901 2 1PX -0.03021 0.00440 0.16938 -0.02293 0.01793 3 1PY 0.01649 0.05061 -0.05253 -0.20364 -0.01674 4 1PZ -0.00810 -0.03529 -0.10566 0.02627 -0.00706 5 2 C 1S 0.12691 0.41354 -0.16756 -0.33003 -0.01334 6 1PX -0.02516 -0.00840 0.16883 -0.00856 -0.02382 7 1PY -0.02428 -0.06436 -0.01367 -0.19677 -0.01157 8 1PZ 0.00103 -0.01168 -0.10969 0.04615 0.01567 9 3 C 1S 0.06390 0.28970 0.23703 -0.36611 -0.08096 10 1PX -0.01538 -0.03673 0.10779 0.04314 -0.01389 11 1PY -0.02155 -0.09452 -0.11057 -0.01016 0.00530 12 1PZ 0.01204 0.03727 -0.07487 -0.03356 0.00986 13 4 C 1S 0.04848 0.24843 0.41859 -0.14623 -0.05684 14 1PX -0.01857 -0.07933 -0.05536 0.04764 0.00962 15 1PY -0.00313 -0.01404 -0.04586 -0.13270 -0.03796 16 1PZ 0.01519 0.06773 0.05316 -0.02753 -0.00490 17 5 C 1S 0.05071 0.25006 0.41051 0.18420 0.04846 18 1PX -0.01820 -0.07060 -0.03459 -0.07548 -0.01945 19 1PY 0.01193 0.05698 0.07927 -0.08931 -0.03063 20 1PZ 0.01345 0.05462 0.02502 0.07286 0.01989 21 6 C 1S 0.07461 0.29516 0.21199 0.37323 0.08116 22 1PX -0.01426 -0.01199 0.13327 -0.02408 0.01018 23 1PY 0.02900 0.10872 0.04191 0.01343 -0.00017 24 1PZ 0.00495 -0.00180 -0.11114 0.01956 -0.00651 25 7 C 1S 0.11175 0.22701 -0.29395 0.28667 -0.00620 26 1PX 0.01143 0.07870 -0.03850 0.07785 0.01566 27 1PY 0.02694 0.05248 -0.06270 -0.02433 -0.00094 28 1PZ -0.04339 -0.07354 0.04820 -0.06289 -0.00019 29 8 C 1S 0.08212 0.22029 -0.25608 -0.33050 0.01422 30 1PX 0.00754 0.06230 -0.01649 -0.09141 -0.01226 31 1PY -0.03929 -0.09293 0.07922 0.03405 -0.00345 32 1PZ -0.01532 -0.03720 0.00514 0.06182 0.00129 33 9 H 1S 0.01927 0.08849 0.06773 -0.16783 -0.03565 34 10 H 1S 0.01206 0.06815 0.14995 -0.05769 -0.02532 35 11 H 1S 0.01270 0.06866 0.14707 0.07335 0.02123 36 12 H 1S 0.02440 0.09058 0.05601 0.16834 0.03532 37 13 H 1S 0.03821 0.07181 -0.09776 0.13236 -0.00400 38 14 H 1S 0.02487 0.06940 -0.08134 -0.14735 0.00425 39 15 S 1S 0.54132 -0.00115 -0.14396 0.00754 0.02010 40 1PX -0.19768 0.16250 -0.09308 0.01107 -0.01171 41 1PY -0.05757 0.01849 -0.00731 -0.07164 0.13849 42 1PZ -0.09160 0.09141 -0.08389 0.02610 -0.04188 43 1D 0 -0.01332 0.00278 -0.00253 0.00205 0.00777 44 1D+1 0.03957 -0.00435 -0.00473 0.00030 0.01167 45 1D-1 0.00283 -0.00245 0.00187 -0.00496 -0.01438 46 1D+2 0.02706 -0.00341 0.00069 -0.00097 0.01008 47 1D-2 0.01376 -0.00484 0.00132 -0.00534 -0.03081 48 16 O 1S 0.44408 -0.19168 0.11216 -0.09345 0.68321 49 1PX 0.15312 -0.04430 0.00382 -0.01131 0.04019 50 1PY -0.17500 0.06908 -0.03429 -0.00411 0.08407 51 1PZ 0.13357 -0.04281 0.00803 -0.00543 0.00244 52 17 O 1S 0.47165 -0.18716 0.09226 0.05329 -0.68006 53 1PX 0.13126 -0.03034 -0.00665 0.01218 -0.04134 54 1PY 0.23588 -0.08700 0.03538 -0.01502 0.07733 55 1PZ 0.01857 0.00429 -0.01572 0.01123 -0.04375 56 18 H 1S 0.03819 0.08290 -0.12215 -0.10060 0.01085 57 19 H 1S 0.04652 0.08431 -0.13239 0.08273 -0.00571 6 7 8 9 10 O O O O O Eigenvalues -- -0.92100 -0.87737 -0.84690 -0.78902 -0.74234 1 1 C 1S -0.11035 -0.22741 0.06903 0.21136 0.20328 2 1PX 0.14647 -0.13864 0.12190 0.00332 0.09857 3 1PY 0.04639 0.01940 0.05042 0.30840 -0.15645 4 1PZ -0.11531 0.04038 -0.17804 -0.02076 -0.07611 5 2 C 1S 0.15497 -0.18130 0.08795 0.20254 -0.21016 6 1PX -0.12249 -0.14764 0.10414 -0.06989 -0.14041 7 1PY 0.11966 0.06662 -0.12569 -0.28766 -0.07591 8 1PZ 0.07797 0.05085 -0.12178 0.10387 0.11629 9 3 C 1S -0.27933 -0.16709 0.10932 -0.28888 -0.12927 10 1PX -0.14772 0.09402 -0.07916 -0.03664 0.21763 11 1PY 0.05784 -0.02822 -0.00390 -0.18666 -0.07506 12 1PZ 0.11632 -0.09259 0.05832 0.05278 -0.18175 13 4 C 1S -0.30004 0.22174 -0.18360 0.10708 0.24357 14 1PX 0.02772 0.08306 -0.08361 0.06658 0.07825 15 1PY -0.19081 -0.13519 0.09070 -0.22272 0.12823 16 1PZ -0.00688 -0.06332 0.05864 -0.03435 -0.07878 17 5 C 1S 0.26435 0.26533 -0.17001 0.10021 -0.24209 18 1PX -0.08263 0.10206 -0.10241 0.11686 -0.03904 19 1PY -0.16813 0.05010 -0.04623 0.17349 0.15973 20 1PZ 0.08695 -0.09720 0.08640 -0.11398 0.01956 21 6 C 1S 0.29273 -0.14490 0.11218 -0.28807 0.13235 22 1PX 0.13173 0.12254 -0.06346 0.00600 -0.21948 23 1PY -0.02390 -0.03977 0.04382 0.19699 0.04902 24 1PZ -0.10689 -0.12004 0.03601 -0.01985 0.18566 25 7 C 1S -0.33922 0.06682 -0.32236 -0.16131 -0.25133 26 1PX -0.02129 -0.11202 0.00779 0.07558 0.16163 27 1PY 0.00340 0.02924 0.01675 0.15177 0.01727 28 1PZ 0.01689 0.02043 -0.09555 -0.06235 -0.15118 29 8 C 1S 0.35363 0.14347 -0.28008 -0.16048 0.25722 30 1PX 0.03831 -0.09432 0.01982 0.03222 -0.16184 31 1PY -0.01291 0.00926 -0.05030 -0.17500 0.11328 32 1PZ -0.01611 0.02769 -0.06761 0.01272 0.11035 33 9 H 1S -0.11417 -0.07346 0.03276 -0.24739 -0.06671 34 10 H 1S -0.14647 0.13716 -0.12607 0.05718 0.19450 35 11 H 1S 0.12760 0.16073 -0.11828 0.05246 -0.19174 36 12 H 1S 0.12076 -0.06578 0.03224 -0.24644 0.07177 37 13 H 1S -0.15168 0.02907 -0.16428 -0.17529 -0.16171 38 14 H 1S 0.15716 0.06478 -0.14392 -0.17463 0.16649 39 15 S 1S -0.05839 0.51130 0.47107 -0.08131 0.00476 40 1PX -0.00731 0.02427 0.01799 0.05634 0.00824 41 1PY 0.03960 0.01513 -0.00780 0.00791 0.03129 42 1PZ -0.02416 0.05635 -0.04078 0.00174 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22 1PX 0.99781 23 1PY 1.06470 24 1PZ 1.00579 25 7 C 1S 1.13219 26 1PX 1.02018 27 1PY 1.15418 28 1PZ 1.03357 29 8 C 1S 1.13098 30 1PX 1.03775 31 1PY 1.09423 32 1PZ 1.08339 33 9 H 1S 0.84076 34 10 H 1S 0.84643 35 11 H 1S 0.84683 36 12 H 1S 0.83875 37 13 H 1S 0.82929 38 14 H 1S 0.83263 39 15 S 1S 1.97380 40 1PX 1.00767 41 1PY 0.92971 42 1PZ 1.51142 43 1D 0 0.03377 44 1D+1 0.05539 45 1D-1 0.03690 46 1D+2 0.03442 47 1D-2 0.09012 48 16 O 1S 1.95759 49 1PX 1.48486 50 1PY 1.05922 51 1PZ 1.75281 52 17 O 1S 1.95759 53 1PX 1.47305 54 1PY 1.02457 55 1PZ 1.77960 56 18 H 1S 0.82518 57 19 H 1S 0.82341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.933571 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124718 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.113799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179186 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.340115 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.346359 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840756 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846425 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846830 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838751 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.829291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832626 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 5.673187 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.254481 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.234815 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825181 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823409 Mulliken charges: 1 1 C 0.066429 2 C 0.053208 3 C -0.169709 4 C -0.124718 5 C -0.113799 6 C -0.179186 7 C -0.340115 8 C -0.346359 9 H 0.159244 10 H 0.153575 11 H 0.153170 12 H 0.161249 13 H 0.170709 14 H 0.167374 15 S 0.326813 16 O -0.254481 17 O -0.234815 18 H 0.174819 19 H 0.176591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066429 2 C 0.053208 3 C -0.010465 4 C 0.028857 5 C 0.039372 6 C -0.017937 7 C 0.007185 8 C -0.004166 15 S 0.326813 16 O -0.254481 17 O -0.234815 APT charges: 1 1 C 0.066429 2 C 0.053208 3 C -0.169709 4 C -0.124718 5 C -0.113799 6 C -0.179186 7 C -0.340115 8 C -0.346359 9 H 0.159244 10 H 0.153575 11 H 0.153170 12 H 0.161249 13 H 0.170709 14 H 0.167374 15 S 0.326813 16 O -0.254481 17 O -0.234815 18 H 0.174819 19 H 0.176591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066429 2 C 0.053208 3 C -0.010465 4 C 0.028857 5 C 0.039372 6 C -0.017937 7 C 0.007185 8 C -0.004166 15 S 0.326813 16 O -0.254481 17 O -0.234815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9861 Y= 0.1365 Z= 2.3257 Tot= 5.5035 N-N= 3.348266123090D+02 E-N=-5.978232453575D+02 KE=-3.385764450382D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.142605 -0.871604 2 O -1.124746 -1.085623 3 O -1.049847 -1.023702 4 O -1.009405 -0.999822 5 O -0.961422 -0.735353 6 O -0.921002 -0.904244 7 O -0.877366 -0.762034 8 O -0.846904 -0.753225 9 O -0.789021 -0.769222 10 O -0.742339 -0.735121 11 O -0.648882 -0.626136 12 O -0.629289 -0.570413 13 O -0.610937 -0.570504 14 O -0.609843 -0.465630 15 O -0.566013 -0.476327 16 O -0.546882 -0.527043 17 O -0.543571 -0.487246 18 O -0.525906 -0.529291 19 O -0.514571 -0.460397 20 O -0.501574 -0.382442 21 O -0.484474 -0.381188 22 O -0.476555 -0.426394 23 O -0.469654 -0.422595 24 O -0.449270 -0.440121 25 O -0.408611 -0.389689 26 O -0.393242 -0.373517 27 O -0.339263 -0.337697 28 O -0.334961 -0.182276 29 O -0.323339 -0.239964 30 V -0.054557 -0.294475 31 V -0.036580 -0.162062 32 V 0.002725 -0.150387 33 V 0.012861 -0.261343 34 V 0.015831 -0.238124 35 V 0.043365 -0.045785 36 V 0.070940 -0.239544 37 V 0.114610 -0.203606 38 V 0.120431 -0.110893 39 V 0.122133 -0.204990 40 V 0.132554 -0.223938 41 V 0.133782 -0.135955 42 V 0.140620 -0.130713 43 V 0.141959 -0.130000 44 V 0.148851 -0.098049 45 V 0.148908 -0.193261 46 V 0.159899 -0.208165 47 V 0.166926 -0.194052 48 V 0.176334 -0.204195 49 V 0.189812 -0.219857 50 V 0.191756 -0.236616 51 V 0.196778 -0.241135 52 V 0.198323 -0.238693 53 V 0.201810 -0.267208 54 V 0.206675 -0.224910 55 V 0.207529 -0.226879 56 V 0.207543 -0.228460 57 V 0.214955 -0.244603 Total kinetic energy from orbitals=-3.385764450382D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.851 -0.011 99.656 -8.030 -3.154 63.024 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 0.000022917 0.000006778 -0.000004466 2 6 0.000001437 -0.000023032 0.000001002 3 6 -0.000022588 -0.000002395 0.000009504 4 6 0.000019055 -0.000016470 -0.000006358 5 6 0.000007084 0.000006820 -0.000010706 6 6 -0.000008365 0.000018256 0.000010146 7 6 -0.001150673 0.001151194 -0.002042641 8 6 -0.000128402 -0.000165228 -0.000109097 9 1 0.000003632 0.000008767 0.000002901 10 1 -0.000008906 -0.000000880 -0.000004297 11 1 0.000002707 0.000000709 0.000007829 12 1 -0.000005741 -0.000008871 0.000003249 13 1 0.000008188 -0.000008755 -0.000000114 14 1 -0.000001835 0.000004610 -0.000005443 15 16 0.001268686 -0.000979082 0.002162977 16 8 -0.000003228 -0.000053198 -0.000004625 17 8 -0.000000401 0.000053264 -0.000005221 18 1 0.000005924 -0.000002102 0.000007593 19 1 -0.000009491 0.000009615 -0.000012233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002162977 RMS 0.000497958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001999537 RMS 0.000222686 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00543 -0.00164 0.00134 0.00325 0.00556 Eigenvalues --- 0.00650 0.01023 0.01084 0.01725 0.01818 Eigenvalues --- 0.01942 0.01948 0.02078 0.02146 0.02580 Eigenvalues --- 0.02740 0.02847 0.03219 0.03673 0.04218 Eigenvalues --- 0.05100 0.07493 0.08569 0.09561 0.10379 Eigenvalues --- 0.10918 0.11022 0.11068 0.11468 0.11604 Eigenvalues --- 0.12536 0.14724 0.18756 0.21650 0.23734 Eigenvalues --- 0.25815 0.25955 0.26541 0.26646 0.27523 Eigenvalues --- 0.27702 0.27914 0.28586 0.37549 0.38857 Eigenvalues --- 0.40981 0.56328 0.64468 0.68483 0.71634 Eigenvalues --- 1.00918 Eigenvectors required to have negative eigenvalues: D23 R7 D27 D12 R16 1 -0.33826 0.33653 -0.30517 0.29450 0.27805 D25 A9 D14 D32 D47 1 -0.25024 0.20643 0.18237 0.17640 -0.17316 RFO step: Lambda0=1.497962499D-04 Lambda=-2.50381174D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.06447538 RMS(Int)= 0.00231053 Iteration 2 RMS(Cart)= 0.00308895 RMS(Int)= 0.00065582 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00065581 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79860 -0.00017 0.00000 -0.00292 -0.00189 2.79672 R2 2.76546 -0.00001 0.00000 -0.00469 -0.00483 2.76063 R3 2.59385 -0.00015 0.00000 0.01786 0.01791 2.61176 R4 4.44474 -0.00046 0.00000 -0.10805 -0.10712 4.33762 R5 2.76952 0.00000 0.00000 0.00073 0.00070 2.77021 R6 2.57261 -0.00007 0.00000 -0.00564 -0.00564 2.56697 R7 4.65433 -0.00016 0.00000 0.08960 0.08867 4.74299 R8 2.55164 0.00002 0.00000 0.00033 0.00048 2.55212 R9 2.06087 0.00001 0.00000 -0.00008 -0.00008 2.06079 R10 2.74808 -0.00001 0.00000 -0.00076 -0.00057 2.74751 R11 2.06019 0.00000 0.00000 -0.00008 -0.00008 2.06011 R12 2.55256 0.00000 0.00000 0.00147 0.00151 2.55407 R13 2.06033 0.00000 0.00000 0.00011 0.00011 2.06044 R14 2.06109 0.00001 0.00000 0.00009 0.00009 2.06117 R15 2.04986 0.00001 0.00000 0.00251 0.00251 2.05237 R16 4.38416 -0.00200 0.00000 -0.21753 -0.21829 4.16587 R17 2.05058 0.00000 0.00000 0.00196 0.00196 2.05254 R18 2.04774 0.00001 0.00000 -0.00062 -0.00062 2.04712 R19 2.04727 0.00000 0.00000 -0.00187 -0.00187 2.04541 R20 3.29843 -0.00001 0.00000 -0.00117 -0.00117 3.29726 R21 3.29793 -0.00003 0.00000 -0.00080 -0.00080 3.29713 A1 2.05570 0.00002 0.00000 0.00409 0.00444 2.06014 A2 2.10224 -0.00033 0.00000 -0.00917 -0.00892 2.09332 A3 2.12143 0.00029 0.00000 0.00568 0.00509 2.12651 A4 2.08129 0.00030 0.00000 -0.01518 -0.01511 2.06618 A5 2.04913 0.00002 0.00000 -0.00177 -0.00214 2.04699 A6 2.10863 -0.00015 0.00000 0.00136 0.00266 2.11129 A7 2.11912 0.00012 0.00000 -0.00017 -0.00115 2.11797 A8 2.15637 0.00033 0.00000 0.02995 0.02951 2.18588 A9 1.31001 -0.00030 0.00000 0.03547 0.03515 1.34516 A10 2.12312 0.00000 0.00000 -0.00041 -0.00043 2.12269 A11 2.03727 0.00000 0.00000 0.00010 0.00011 2.03738 A12 2.12275 0.00000 0.00000 0.00033 0.00034 2.12309 A13 2.10874 -0.00002 0.00000 0.00009 0.00029 2.10903 A14 2.12453 0.00001 0.00000 -0.00012 -0.00022 2.12432 A15 2.04991 0.00001 0.00000 0.00002 -0.00008 2.04983 A16 2.10850 -0.00002 0.00000 0.00019 0.00027 2.10877 A17 2.05052 0.00001 0.00000 0.00045 0.00041 2.05093 A18 2.12416 0.00001 0.00000 -0.00064 -0.00068 2.12349 A19 2.12073 0.00000 0.00000 -0.00206 -0.00232 2.11841 A20 2.03961 0.00000 0.00000 0.00204 0.00217 2.04178 A21 2.12276 0.00000 0.00000 0.00000 0.00013 2.12289 A22 2.13037 -0.00013 0.00000 -0.00699 -0.00605 2.12432 A23 2.17719 0.00002 0.00000 -0.00286 -0.00637 2.17082 A24 1.99206 -0.00012 0.00000 -0.04481 -0.04499 1.94708 A25 1.95589 0.00007 0.00000 -0.00275 -0.00233 1.95357 A26 1.64636 -0.00026 0.00000 0.07042 0.07138 1.71774 A27 2.13140 0.00000 0.00000 0.00064 0.00052 2.13192 A28 2.18937 -0.00001 0.00000 0.00263 0.00251 2.19188 A29 1.95415 0.00000 0.00000 0.00021 0.00009 1.95424 A30 2.27015 0.00004 0.00000 -0.04463 -0.04493 2.22522 A31 1.08747 0.00008 0.00000 0.01389 0.01276 1.10023 A32 2.51483 0.00000 0.00000 0.04158 0.04336 2.55819 A33 2.87061 0.00005 0.00000 -0.04703 -0.04802 2.82258 A34 2.63201 -0.00009 0.00000 -0.04989 -0.05031 2.58170 A35 1.89571 -0.00005 0.00000 -0.04353 -0.04327 1.85245 A36 0.84955 -0.00004 0.00000 0.00147 0.00109 0.85064 A37 3.11970 0.00000 0.00000 -0.04316 -0.04384 3.07586 A38 3.30645 0.00007 0.00000 -0.00173 -0.00169 3.30476 D1 -0.02554 0.00006 0.00000 0.00515 0.00525 -0.02029 D2 2.99720 -0.00002 0.00000 -0.00038 -0.00058 2.99661 D3 -3.07483 0.00021 0.00000 -0.00247 -0.00266 -3.07749 D4 -0.05209 0.00013 0.00000 -0.00799 -0.00849 -0.06059 D5 0.03250 -0.00004 0.00000 -0.00438 -0.00456 0.02794 D6 -3.12224 -0.00004 0.00000 -0.00585 -0.00610 -3.12833 D7 3.08071 -0.00023 0.00000 0.00249 0.00273 3.08344 D8 -0.07402 -0.00022 0.00000 0.00103 0.00119 -0.07283 D9 1.58980 0.00026 0.00000 0.07648 0.07697 1.66676 D10 -1.56494 0.00027 0.00000 0.07501 0.07543 -1.48951 D11 2.96404 -0.00002 0.00000 0.01697 0.01726 2.98130 D12 -0.40675 -0.00019 0.00000 -0.05567 -0.05546 -0.46222 D13 -0.08172 0.00016 0.00000 0.00919 0.00912 -0.07260 D14 2.83068 -0.00002 0.00000 -0.06345 -0.06361 2.76707 D15 0.98205 -0.00002 0.00000 -0.05100 -0.04904 0.93301 D16 0.00316 -0.00004 0.00000 -0.00315 -0.00316 0.00000 D17 -3.12786 -0.00003 0.00000 -0.00526 -0.00534 -3.13320 D18 -3.01882 0.00006 0.00000 0.00230 0.00243 -3.01639 D19 0.13335 0.00007 0.00000 0.00019 0.00025 0.13359 D20 -1.40548 -0.00005 0.00000 0.06956 0.06977 -1.33571 D21 1.74669 -0.00004 0.00000 0.06746 0.06759 1.81427 D22 -2.94547 0.00014 0.00000 0.00354 0.00364 -2.94184 D23 0.34519 0.00014 0.00000 -0.02772 -0.02763 0.31756 D24 0.07245 0.00005 0.00000 -0.00231 -0.00249 0.06996 D25 -2.92007 0.00005 0.00000 -0.03357 -0.03376 -2.95383 D26 -2.03038 -0.00018 0.00000 -0.05700 -0.05691 -2.08728 D27 1.26029 -0.00018 0.00000 -0.08826 -0.08817 1.17211 D28 2.41944 0.00002 0.00000 -0.01691 -0.01765 2.40179 D29 -1.01950 -0.00002 0.00000 -0.02228 -0.02134 -1.04084 D30 1.42183 0.00000 0.00000 -0.01263 -0.01347 1.40835 D31 -1.80323 0.00000 0.00000 0.00602 0.00635 -1.79688 D32 1.04102 -0.00003 0.00000 0.00066 0.00266 1.04368 D33 -2.80084 -0.00002 0.00000 0.01031 0.01053 -2.79032 D34 0.01410 0.00000 0.00000 -0.00003 -0.00006 0.01404 D35 -3.13055 0.00001 0.00000 -0.00082 -0.00085 -3.13140 D36 -3.13858 -0.00001 0.00000 0.00217 0.00223 -3.13636 D37 -0.00005 0.00000 0.00000 0.00139 0.00144 0.00139 D38 -0.00797 0.00002 0.00000 0.00105 0.00101 -0.00696 D39 3.13169 0.00001 0.00000 0.00222 0.00229 3.13397 D40 3.13656 0.00001 0.00000 0.00181 0.00177 3.13832 D41 -0.00697 0.00001 0.00000 0.00297 0.00304 -0.00393 D42 -0.01609 0.00001 0.00000 0.00131 0.00145 -0.01464 D43 3.13927 0.00000 0.00000 0.00283 0.00305 -3.14087 D44 3.12752 0.00001 0.00000 0.00010 0.00013 3.12764 D45 -0.00031 0.00000 0.00000 0.00162 0.00172 0.00141 D46 -2.60586 -0.00007 0.00000 -0.01016 -0.01028 -2.61613 D47 0.89573 -0.00008 0.00000 -0.05878 -0.05766 0.83808 D48 0.29613 -0.00002 0.00000 -0.04725 -0.04778 0.24836 D49 1.64341 0.00003 0.00000 -0.03114 -0.03016 1.61325 D50 -1.13818 0.00002 0.00000 -0.07976 -0.07754 -1.21573 D51 -1.73778 0.00007 0.00000 -0.06823 -0.06766 -1.80544 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.317387 0.001800 NO RMS Displacement 0.065748 0.001200 NO Predicted change in Energy=-6.502665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642936 -0.511244 0.812318 2 6 0 0.857743 0.929000 0.548062 3 6 0 1.935947 1.288849 -0.377652 4 6 0 2.705199 0.349015 -0.968312 5 6 0 2.478074 -1.065098 -0.718151 6 6 0 1.496833 -1.471670 0.117653 7 6 0 -0.406092 -0.916114 1.615920 8 6 0 -0.003747 1.863625 1.027134 9 1 0 2.091593 2.352757 -0.559631 10 1 0 3.513450 0.615287 -1.649697 11 1 0 3.126427 -1.777419 -1.229101 12 1 0 1.315308 -2.528863 0.315330 13 1 0 -0.680901 -1.962444 1.711944 14 1 0 0.026023 2.896164 0.700798 15 16 0 -1.384441 0.022132 -0.122552 16 8 0 -2.852741 0.290363 -1.026207 17 8 0 -2.646408 -1.075397 -0.619629 18 1 0 -0.713615 1.713076 1.830237 19 1 0 -0.851061 -0.306485 2.397007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479958 0.000000 3 C 2.515600 1.465934 0.000000 4 C 2.857204 2.459444 1.350524 0.000000 5 C 2.452921 2.864471 2.439448 1.453920 0.000000 6 C 1.460862 2.521290 2.838770 2.440156 1.351556 7 C 1.382084 2.478315 3.784354 4.237799 3.713286 8 C 2.470698 1.358381 2.462967 3.689747 4.216975 9 H 3.490466 2.185510 1.090524 2.135068 3.443288 10 H 3.945940 3.461407 2.135486 1.090163 2.182539 11 H 3.455187 3.953471 3.397677 2.183384 1.090336 12 H 2.184003 3.495761 3.929420 3.444084 2.136051 13 H 2.160521 3.475988 4.667463 4.898192 4.085305 14 H 3.464599 2.141220 2.719251 4.056092 4.870069 15 S 2.295371 2.509885 3.562952 4.188952 4.056579 16 O 4.030200 4.080916 4.934484 5.558551 5.509062 17 O 3.631601 4.202402 5.161995 5.548895 5.125440 18 H 2.797139 2.174376 3.474899 4.623940 4.939576 19 H 2.187508 2.804467 4.243965 4.939842 4.621996 6 7 8 9 10 6 C 0.000000 7 C 2.484868 0.000000 8 C 3.768698 2.869756 0.000000 9 H 3.929211 4.653705 2.673485 0.000000 10 H 3.397890 5.326561 4.592869 2.495742 0.000000 11 H 2.136072 4.616782 5.305260 4.310154 2.460026 12 H 1.090727 2.693643 4.641177 5.019800 4.310317 13 H 2.743201 1.086069 3.945416 5.609611 5.961368 14 H 4.645569 3.944317 1.083291 2.480031 4.784285 15 S 3.254364 2.204486 2.572779 4.207810 5.164624 16 O 4.830318 3.797699 3.848134 5.377509 6.404897 17 O 4.226945 3.168922 4.281745 5.848461 6.470186 18 H 4.238116 2.655775 1.082382 3.740301 5.584188 19 H 3.473574 1.086159 2.702567 4.946968 6.022826 11 12 13 14 15 11 H 0.000000 12 H 2.496013 0.000000 13 H 4.814532 2.501243 0.000000 14 H 5.931222 5.589433 5.012806 0.000000 15 S 4.981040 3.740048 2.792649 3.305658 0.000000 16 O 6.329876 5.207724 4.158065 4.249709 1.744834 17 O 5.847214 4.322257 3.175894 4.965754 1.744768 18 H 6.024037 4.940194 3.677568 1.795103 2.668835 19 H 5.579669 3.737044 1.800129 3.728721 2.596278 16 17 18 19 16 O 0.000000 17 O 1.439854 0.000000 18 H 3.841776 4.184867 0.000000 19 H 4.010156 3.593688 2.102081 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606563 -0.409166 0.873396 2 6 0 0.901026 0.970888 0.427282 3 6 0 2.008690 1.150230 -0.516052 4 6 0 2.734446 0.102795 -0.963348 5 6 0 2.429255 -1.252619 -0.534868 6 6 0 1.417085 -1.495000 0.327377 7 6 0 -0.472786 -0.650646 1.702159 8 6 0 0.084334 2.003177 0.762829 9 1 0 2.223012 2.171573 -0.832545 10 1 0 3.564434 0.235441 -1.657597 11 1 0 3.045359 -2.058157 -0.935311 12 1 0 1.177077 -2.506308 0.658040 13 1 0 -0.804049 -1.659828 1.928797 14 1 0 0.173162 2.980875 0.304863 15 16 0 -1.377360 0.099167 -0.163125 16 8 0 -2.817542 0.320606 -1.122962 17 8 0 -2.689373 -0.988450 -0.537194 18 1 0 -0.642837 1.996103 1.564530 19 1 0 -0.894756 0.078429 2.387821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7363876 0.7240911 0.6643067 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 335.1895848583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997275 0.071442 0.004502 0.017866 Ang= 8.46 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) = 0.144038479250 A.U. after 18 cycles NFock= 17 Conv=0.98D-08 -V/T= 1.0043 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 0.001283502 0.000760711 -0.001610668 2 6 0.000428001 -0.000395687 -0.000216457 3 6 0.000121492 -0.000259661 0.000015307 4 6 -0.000100388 -0.000098896 -0.000029429 5 6 0.000150929 0.000097165 -0.000004564 6 6 0.000083451 0.000063693 0.000254679 7 6 -0.003048806 0.000792599 -0.001344967 8 6 -0.000483218 0.000143001 0.000142331 9 1 0.000085981 -0.000005251 0.000081275 10 1 -0.000008574 -0.000001995 -0.000005961 11 1 -0.000011071 0.000016861 0.000006618 12 1 -0.000061617 -0.000008170 -0.000085039 13 1 0.000134690 -0.000261896 0.000479679 14 1 0.000093312 0.000072625 0.000123615 15 16 0.000669165 -0.000350333 0.001755713 16 8 -0.000109172 0.000166992 -0.000088196 17 8 0.000288955 -0.000623614 -0.000183324 18 1 -0.000013827 -0.000012453 -0.000004054 19 1 0.000497196 -0.000095689 0.000713446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048806 RMS 0.000632024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001612108 RMS 0.000278777 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.00562 -0.00130 0.00131 0.00326 0.00556 Eigenvalues --- 0.00650 0.01023 0.01090 0.01725 0.01817 Eigenvalues --- 0.01942 0.01947 0.02077 0.02146 0.02576 Eigenvalues --- 0.02740 0.02847 0.03214 0.03683 0.04216 Eigenvalues --- 0.05110 0.07483 0.08569 0.09554 0.10378 Eigenvalues --- 0.10917 0.11022 0.11067 0.11461 0.11599 Eigenvalues --- 0.12525 0.14724 0.18751 0.21649 0.23725 Eigenvalues --- 0.25814 0.25955 0.26541 0.26646 0.27523 Eigenvalues --- 0.27701 0.27914 0.28577 0.37546 0.38856 Eigenvalues --- 0.40973 0.56323 0.64468 0.68483 0.71630 Eigenvalues --- 1.00841 Eigenvectors required to have negative eigenvalues: R7 D23 D27 D12 D25 1 0.34779 -0.33320 -0.31546 0.27174 -0.24890 R16 A9 D32 D47 D50 1 0.22865 0.20770 0.18358 -0.17539 -0.16855 RFO step: Lambda0=5.619780298D-06 Lambda=-2.73200786D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05419011 RMS(Int)= 0.00264975 Iteration 2 RMS(Cart)= 0.00366591 RMS(Int)= 0.00054529 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00054527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79672 -0.00045 0.00000 -0.00652 -0.00561 2.79111 R2 2.76063 0.00000 0.00000 -0.00776 -0.00784 2.75279 R3 2.61176 0.00161 0.00000 0.02580 0.02582 2.63758 R4 4.33762 -0.00042 0.00000 -0.10766 -0.10656 4.23106 R5 2.77021 0.00008 0.00000 -0.00211 -0.00218 2.76803 R6 2.56697 0.00049 0.00000 0.00175 0.00175 2.56871 R7 4.74299 0.00019 0.00000 0.04714 0.04599 4.78898 R8 2.55212 -0.00008 0.00000 0.00179 0.00188 2.55400 R9 2.06079 -0.00001 0.00000 -0.00020 -0.00020 2.06059 R10 2.74751 -0.00025 0.00000 -0.00232 -0.00216 2.74535 R11 2.06011 0.00000 0.00000 0.00005 0.00005 2.06016 R12 2.55407 -0.00001 0.00000 0.00293 0.00300 2.55707 R13 2.06044 -0.00002 0.00000 -0.00005 -0.00005 2.06039 R14 2.06117 0.00000 0.00000 0.00002 0.00002 2.06119 R15 2.05237 0.00026 0.00000 0.00335 0.00335 2.05573 R16 4.16587 -0.00128 0.00000 -0.22603 -0.22658 3.93930 R17 2.05254 0.00026 0.00000 0.00255 0.00255 2.05509 R18 2.04712 0.00003 0.00000 -0.00047 -0.00047 2.04666 R19 2.04541 0.00001 0.00000 -0.00156 -0.00156 2.04384 R20 3.29726 0.00016 0.00000 -0.00215 -0.00215 3.29511 R21 3.29713 0.00024 0.00000 -0.00078 -0.00078 3.29636 A1 2.06014 0.00001 0.00000 0.00601 0.00605 2.06620 A2 2.09332 -0.00033 0.00000 -0.01409 -0.01397 2.07935 A3 2.12651 0.00032 0.00000 0.00830 0.00816 2.13468 A4 2.06618 0.00016 0.00000 -0.00194 -0.00177 2.06441 A5 2.04699 -0.00009 0.00000 -0.00103 -0.00109 2.04590 A6 2.11129 -0.00003 0.00000 -0.00345 -0.00293 2.10835 A7 2.11797 0.00012 0.00000 0.00305 0.00251 2.12048 A8 2.18588 0.00025 0.00000 0.03212 0.03179 2.21767 A9 1.34516 -0.00007 0.00000 0.01317 0.01298 1.35814 A10 2.12269 0.00013 0.00000 -0.00173 -0.00183 2.12086 A11 2.03738 -0.00005 0.00000 0.00139 0.00144 2.03882 A12 2.12309 -0.00008 0.00000 0.00035 0.00040 2.12348 A13 2.10903 -0.00005 0.00000 0.00052 0.00064 2.10967 A14 2.12432 0.00003 0.00000 -0.00096 -0.00102 2.12330 A15 2.04983 0.00002 0.00000 0.00044 0.00038 2.05021 A16 2.10877 -0.00010 0.00000 -0.00014 -0.00003 2.10874 A17 2.05093 0.00004 0.00000 0.00113 0.00107 2.05200 A18 2.12349 0.00005 0.00000 -0.00099 -0.00104 2.12244 A19 2.11841 0.00010 0.00000 -0.00353 -0.00366 2.11476 A20 2.04178 -0.00004 0.00000 0.00343 0.00350 2.04529 A21 2.12289 -0.00006 0.00000 0.00008 0.00014 2.12303 A22 2.12432 -0.00003 0.00000 -0.00823 -0.00809 2.11622 A23 2.17082 0.00002 0.00000 -0.01112 -0.01490 2.15592 A24 1.94708 0.00014 0.00000 -0.03218 -0.03234 1.91473 A25 1.95357 -0.00017 0.00000 -0.00428 -0.00483 1.94874 A26 1.71774 0.00049 0.00000 0.08258 0.08404 1.80178 A27 2.13192 0.00003 0.00000 -0.00161 -0.00161 2.13031 A28 2.19188 -0.00003 0.00000 0.00219 0.00219 2.19406 A29 1.95424 -0.00001 0.00000 -0.00033 -0.00033 1.95391 A30 2.22522 -0.00035 0.00000 -0.04547 -0.04583 2.17939 A31 1.10023 0.00026 0.00000 0.01752 0.01689 1.11712 A32 2.55819 -0.00002 0.00000 0.04309 0.04429 2.60248 A33 2.82258 -0.00046 0.00000 -0.04803 -0.04865 2.77394 A34 2.58170 -0.00029 0.00000 -0.05912 -0.05932 2.52238 A35 1.85245 -0.00046 0.00000 -0.04447 -0.04390 1.80855 A36 0.85064 0.00041 0.00000 0.00208 0.00204 0.85268 A37 3.07586 0.00006 0.00000 -0.04339 -0.04379 3.03207 A38 3.30476 0.00016 0.00000 -0.01459 -0.01448 3.29028 D1 -0.02029 0.00008 0.00000 0.00585 0.00601 -0.01427 D2 2.99661 0.00006 0.00000 -0.00668 -0.00668 2.98993 D3 -3.07749 0.00001 0.00000 0.00247 0.00234 -3.07515 D4 -0.06059 -0.00001 0.00000 -0.01005 -0.01036 -0.07094 D5 0.02794 -0.00009 0.00000 -0.00418 -0.00438 0.02356 D6 -3.12833 -0.00008 0.00000 -0.00526 -0.00551 -3.13384 D7 3.08344 -0.00005 0.00000 -0.00189 -0.00171 3.08173 D8 -0.07283 -0.00005 0.00000 -0.00296 -0.00285 -0.07568 D9 1.66676 0.00038 0.00000 0.06761 0.06807 1.73483 D10 -1.48951 0.00038 0.00000 0.06654 0.06694 -1.42257 D11 2.98130 0.00037 0.00000 0.01494 0.01507 2.99638 D12 -0.46222 -0.00042 0.00000 -0.08689 -0.08619 -0.54840 D13 -0.07260 0.00032 0.00000 0.01160 0.01141 -0.06118 D14 2.76707 -0.00047 0.00000 -0.09022 -0.08985 2.67722 D15 0.93301 -0.00029 0.00000 -0.04728 -0.04624 0.88677 D16 0.00000 -0.00002 0.00000 -0.00433 -0.00438 -0.00438 D17 -3.13320 -0.00002 0.00000 -0.00445 -0.00456 -3.13776 D18 -3.01639 0.00001 0.00000 0.00875 0.00882 -3.00757 D19 0.13359 0.00001 0.00000 0.00863 0.00865 0.14224 D20 -1.33571 0.00017 0.00000 0.05182 0.05209 -1.28362 D21 1.81427 0.00018 0.00000 0.05170 0.05191 1.86619 D22 -2.94184 0.00002 0.00000 0.01578 0.01582 -2.92602 D23 0.31756 0.00010 0.00000 0.01305 0.01309 0.33065 D24 0.06996 -0.00002 0.00000 0.00243 0.00229 0.07226 D25 -2.95383 0.00007 0.00000 -0.00030 -0.00043 -2.95426 D26 -2.08728 -0.00029 0.00000 -0.04343 -0.04333 -2.13061 D27 1.17211 -0.00020 0.00000 -0.04615 -0.04606 1.12605 D28 2.40179 0.00020 0.00000 -0.01219 -0.01269 2.38910 D29 -1.04084 -0.00001 0.00000 -0.03073 -0.03023 -1.07107 D30 1.40835 -0.00009 0.00000 -0.02280 -0.02324 1.38511 D31 -1.79688 0.00033 0.00000 0.00488 0.00493 -1.79195 D32 1.04368 0.00012 0.00000 -0.01365 -0.01261 1.03106 D33 -2.79032 0.00004 0.00000 -0.00572 -0.00563 -2.79595 D34 0.01404 -0.00003 0.00000 0.00069 0.00068 0.01473 D35 -3.13140 0.00000 0.00000 0.00049 0.00049 -3.13091 D36 -3.13636 -0.00003 0.00000 0.00082 0.00087 -3.13548 D37 0.00139 -0.00001 0.00000 0.00062 0.00068 0.00206 D38 -0.00696 0.00002 0.00000 0.00132 0.00129 -0.00567 D39 3.13397 0.00003 0.00000 0.00227 0.00233 3.13630 D40 3.13832 0.00000 0.00000 0.00150 0.00148 3.13981 D41 -0.00393 0.00001 0.00000 0.00246 0.00252 -0.00141 D42 -0.01464 0.00004 0.00000 0.00061 0.00072 -0.01392 D43 -3.14087 0.00004 0.00000 0.00171 0.00188 -3.13899 D44 3.12764 0.00003 0.00000 -0.00039 -0.00036 3.12729 D45 0.00141 0.00002 0.00000 0.00071 0.00080 0.00221 D46 -2.61613 0.00007 0.00000 -0.00483 -0.00459 -2.62072 D47 0.83808 0.00015 0.00000 -0.03712 -0.03648 0.80160 D48 0.24836 -0.00034 0.00000 -0.04450 -0.04478 0.20357 D49 1.61325 -0.00005 0.00000 -0.03117 -0.03012 1.58313 D50 -1.21573 0.00003 0.00000 -0.06346 -0.06201 -1.27773 D51 -1.80544 -0.00046 0.00000 -0.07084 -0.07031 -1.87576 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.248959 0.001800 NO RMS Displacement 0.056155 0.001200 NO Predicted change in Energy=-8.433459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623010 -0.490477 0.776489 2 6 0 0.873558 0.946975 0.547450 3 6 0 1.971031 1.300178 -0.356089 4 6 0 2.727820 0.352547 -0.952633 5 6 0 2.465997 -1.059184 -0.731235 6 6 0 1.461836 -1.458723 0.083034 7 6 0 -0.462279 -0.873811 1.565987 8 6 0 0.016826 1.887679 1.025779 9 1 0 2.152530 2.363194 -0.517551 10 1 0 3.551397 0.612973 -1.617779 11 1 0 3.106538 -1.777624 -1.243417 12 1 0 1.255007 -2.514843 0.260623 13 1 0 -0.759201 -1.917051 1.649003 14 1 0 0.065661 2.922834 0.711051 15 16 0 -1.383807 -0.010548 -0.092645 16 8 0 -2.891990 0.158620 -0.951275 17 8 0 -2.575950 -1.194064 -0.562609 18 1 0 -0.707879 1.738731 1.814687 19 1 0 -0.839576 -0.281869 2.396604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476990 0.000000 3 C 2.511242 1.464780 0.000000 4 C 2.851452 2.458024 1.351517 0.000000 5 C 2.448114 2.862791 2.439737 1.452774 0.000000 6 C 1.456713 2.519749 2.839655 2.440496 1.353146 7 C 1.395745 2.477325 3.787030 4.245483 3.726445 8 C 2.466825 1.359305 2.464473 3.690559 4.215393 9 H 3.486748 2.185332 1.090420 2.136107 3.443341 10 H 3.940250 3.459855 2.135807 1.090192 2.181779 11 H 3.450316 3.951815 3.398469 2.183028 1.090311 12 H 2.182567 3.494561 3.930319 3.444284 2.137574 13 H 2.169540 3.475912 4.671736 4.907026 4.099192 14 H 3.459134 2.140907 2.720705 4.057254 4.868087 15 S 2.238983 2.534219 3.611419 4.216266 4.040845 16 O 3.970103 4.128805 5.030544 5.623155 5.499044 17 O 3.538582 4.208964 5.190272 5.538420 5.046569 18 H 2.796155 2.175709 3.475795 4.624240 4.937969 19 H 2.192589 2.804328 4.240247 4.934185 4.616753 6 7 8 9 10 6 C 0.000000 7 C 2.498698 0.000000 8 C 3.765000 2.854329 0.000000 9 H 3.929988 4.653661 2.677539 0.000000 10 H 3.398669 5.334462 4.594177 2.496117 0.000000 11 H 2.136870 4.630991 5.303773 4.310845 2.460284 12 H 1.090737 2.710356 4.636890 5.020592 4.311036 13 H 2.755963 1.087844 3.932759 5.611830 5.971108 14 H 4.641310 3.927359 1.083044 2.485495 4.786362 15 S 3.197775 2.084586 2.610730 4.280290 5.202985 16 O 4.758297 3.647741 3.919132 5.522269 6.493681 17 O 4.097635 3.016800 4.329272 5.917317 6.474808 18 H 4.234383 2.635820 1.081555 3.743158 5.584853 19 H 3.469019 1.087508 2.705462 4.943820 6.016365 11 12 13 14 15 11 H 0.000000 12 H 2.496757 0.000000 13 H 4.830059 2.518330 0.000000 14 H 5.929687 5.584421 4.998463 0.000000 15 S 4.960850 3.655083 2.656732 3.369215 0.000000 16 O 6.310049 5.080716 3.952043 4.376289 1.743697 17 O 5.752800 4.135021 2.952035 5.054618 1.744357 18 H 6.022169 4.935679 3.659894 1.794011 2.674840 19 H 5.573046 3.733077 1.799774 3.732380 2.562452 16 17 18 19 16 O 0.000000 17 O 1.442462 0.000000 18 H 3.862336 4.212186 0.000000 19 H 3.951547 3.550215 2.106845 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558135 -0.334978 0.860512 2 6 0 0.945074 0.999266 0.358944 3 6 0 2.094812 1.067338 -0.546070 4 6 0 2.778194 -0.042120 -0.904806 5 6 0 2.382592 -1.351895 -0.416399 6 6 0 1.323985 -1.491203 0.414833 7 6 0 -0.579065 -0.456748 1.660544 8 6 0 0.164847 2.086194 0.598831 9 1 0 2.376972 2.055964 -0.909413 10 1 0 3.640213 0.007083 -1.570406 11 1 0 2.968835 -2.210850 -0.743953 12 1 0 1.016792 -2.467689 0.791416 13 1 0 -0.972143 -1.432441 1.937881 14 1 0 0.316651 3.027456 0.085054 15 16 0 -1.371653 0.123662 -0.178049 16 8 0 -2.833732 0.239596 -1.121109 17 8 0 -2.653352 -1.026816 -0.454506 18 1 0 -0.592005 2.162716 1.367648 19 1 0 -0.923632 0.321818 2.337140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7728375 0.7316191 0.6599275 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 335.9201242881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999084 0.040738 0.005673 0.011798 Ang= 4.90 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) = 0.143319203813 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0042 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 0.004142018 0.001794617 -0.004461712 2 6 0.000071522 -0.000541641 -0.000236277 3 6 0.000206486 -0.000445182 -0.000010624 4 6 -0.000189188 -0.000236958 -0.000011082 5 6 0.000316605 0.000138179 -0.000070584 6 6 0.000309914 0.000187460 0.000672802 7 6 -0.006448354 0.000070566 0.000724366 8 6 -0.000387976 0.000086334 0.000272447 9 1 0.000125820 -0.000052389 0.000136741 10 1 -0.000009689 -0.000012312 0.000007467 11 1 -0.000061387 0.000066752 0.000011921 12 1 -0.000063443 0.000010705 -0.000124212 13 1 0.000723726 -0.001109788 0.001597726 14 1 0.000107602 -0.000024179 0.000198140 15 16 -0.000546599 0.000860806 0.000149857 16 8 -0.000017544 0.000564729 0.000204261 17 8 0.000756326 -0.001126469 -0.000567039 18 1 0.000110247 0.000071203 -0.000101221 19 1 0.000853912 -0.000302434 0.001607023 ------------------------------------------------------------------- Cartesian Forces: Max 0.006448354 RMS 0.001294142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093568 RMS 0.000642909 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.00590 -0.00015 0.00151 0.00330 0.00556 Eigenvalues --- 0.00651 0.01023 0.01137 0.01725 0.01820 Eigenvalues --- 0.01941 0.01948 0.02076 0.02146 0.02572 Eigenvalues --- 0.02739 0.02845 0.03205 0.03742 0.04210 Eigenvalues --- 0.05149 0.07452 0.08568 0.09535 0.10377 Eigenvalues --- 0.10917 0.11019 0.11066 0.11444 0.11587 Eigenvalues --- 0.12495 0.14724 0.18747 0.21649 0.23702 Eigenvalues --- 0.25812 0.25954 0.26541 0.26644 0.27524 Eigenvalues --- 0.27701 0.27914 0.28555 0.37550 0.38856 Eigenvalues --- 0.40956 0.56402 0.64468 0.68478 0.71621 Eigenvalues --- 1.00711 Eigenvectors required to have negative eigenvalues: R7 D27 D23 D25 D12 1 0.35235 -0.32563 -0.31255 -0.23766 0.21604 A9 D50 D20 D47 D32 1 0.20613 -0.19146 0.18513 -0.17965 0.17821 RFO step: Lambda0=8.788269851D-05 Lambda=-2.12230796D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.04110530 RMS(Int)= 0.00230767 Iteration 2 RMS(Cart)= 0.00175209 RMS(Int)= 0.00073870 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00073868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79111 -0.00077 0.00000 -0.01205 -0.01107 2.78003 R2 2.75279 -0.00004 0.00000 -0.01177 -0.01166 2.74113 R3 2.63758 0.00509 0.00000 0.03931 0.03936 2.67693 R4 4.23106 0.00009 0.00000 -0.10433 -0.10359 4.12748 R5 2.76803 0.00018 0.00000 -0.00576 -0.00576 2.76228 R6 2.56871 0.00033 0.00000 0.01139 0.01139 2.58010 R7 4.78898 0.00015 0.00000 -0.03785 -0.03873 4.75025 R8 2.55400 -0.00013 0.00000 0.00329 0.00317 2.55717 R9 2.06059 -0.00005 0.00000 -0.00045 -0.00045 2.06014 R10 2.74535 -0.00054 0.00000 -0.00529 -0.00541 2.73994 R11 2.06016 -0.00001 0.00000 0.00028 0.00028 2.06045 R12 2.55707 -0.00007 0.00000 0.00481 0.00480 2.56188 R13 2.06039 -0.00009 0.00000 -0.00058 -0.00058 2.05981 R14 2.06119 -0.00002 0.00000 -0.00019 -0.00019 2.06101 R15 2.05573 0.00099 0.00000 0.00574 0.00574 2.06146 R16 3.93930 0.00067 0.00000 -0.20957 -0.20994 3.72936 R17 2.05509 0.00077 0.00000 0.00398 0.00398 2.05907 R18 2.04666 -0.00008 0.00000 -0.00068 -0.00068 2.04598 R19 2.04384 -0.00016 0.00000 -0.00186 -0.00186 2.04198 R20 3.29511 -0.00003 0.00000 -0.00560 -0.00560 3.28951 R21 3.29636 0.00040 0.00000 -0.00107 -0.00107 3.29529 A1 2.06620 0.00011 0.00000 0.00810 0.00756 2.07375 A2 2.07935 -0.00034 0.00000 -0.02042 -0.02043 2.05892 A3 2.13468 0.00026 0.00000 0.01251 0.01307 2.14774 A4 2.06441 0.00023 0.00000 0.02562 0.02590 2.09031 A5 2.04590 -0.00034 0.00000 -0.00035 -0.00026 2.04564 A6 2.10835 0.00025 0.00000 -0.01233 -0.01252 2.09583 A7 2.12048 0.00010 0.00000 0.01036 0.01030 2.13078 A8 2.21767 0.00011 0.00000 0.03337 0.03330 2.25097 A9 1.35814 0.00006 0.00000 -0.02060 -0.02063 1.33752 A10 2.12086 0.00031 0.00000 -0.00291 -0.00283 2.11803 A11 2.03882 -0.00013 0.00000 0.00278 0.00273 2.04155 A12 2.12348 -0.00018 0.00000 0.00010 0.00005 2.12354 A13 2.10967 -0.00006 0.00000 0.00106 0.00102 2.11068 A14 2.12330 0.00004 0.00000 -0.00216 -0.00214 2.12116 A15 2.05021 0.00002 0.00000 0.00111 0.00113 2.05134 A16 2.10874 -0.00024 0.00000 -0.00124 -0.00117 2.10757 A17 2.05200 0.00010 0.00000 0.00232 0.00229 2.05429 A18 2.12244 0.00013 0.00000 -0.00108 -0.00112 2.12133 A19 2.11476 0.00022 0.00000 -0.00455 -0.00426 2.11050 A20 2.04529 -0.00008 0.00000 0.00497 0.00483 2.05011 A21 2.12303 -0.00014 0.00000 -0.00040 -0.00055 2.12248 A22 2.11622 0.00020 0.00000 -0.01456 -0.01639 2.09984 A23 2.15592 -0.00003 0.00000 -0.02144 -0.02465 2.13127 A24 1.91473 0.00124 0.00000 0.01150 0.01151 1.92625 A25 1.94874 -0.00067 0.00000 -0.01249 -0.01667 1.93207 A26 1.80178 0.00129 0.00000 0.09351 0.09473 1.89651 A27 2.13031 0.00001 0.00000 -0.00500 -0.00517 2.12513 A28 2.19406 0.00004 0.00000 0.00344 0.00327 2.19733 A29 1.95391 -0.00005 0.00000 -0.00167 -0.00184 1.95206 A30 2.17939 -0.00067 0.00000 -0.04880 -0.04866 2.13073 A31 1.11712 0.00079 0.00000 0.02821 0.02900 1.14612 A32 2.60248 -0.00017 0.00000 0.03942 0.03937 2.64185 A33 2.77394 -0.00090 0.00000 -0.05281 -0.05319 2.72075 A34 2.52238 -0.00075 0.00000 -0.07285 -0.07308 2.44930 A35 1.80855 -0.00105 0.00000 -0.03670 -0.03402 1.77453 A36 0.85268 0.00092 0.00000 0.00428 0.00500 0.85768 A37 3.03207 0.00025 0.00000 -0.04452 -0.04366 2.98841 A38 3.29028 0.00026 0.00000 -0.04098 -0.04179 3.24849 D1 -0.01427 0.00014 0.00000 0.01069 0.01075 -0.00352 D2 2.98993 0.00023 0.00000 -0.00716 -0.00696 2.98297 D3 -3.07515 -0.00030 0.00000 0.00749 0.00750 -3.06765 D4 -0.07094 -0.00021 0.00000 -0.01035 -0.01021 -0.08115 D5 0.02356 -0.00020 0.00000 -0.00647 -0.00650 0.01706 D6 -3.13384 -0.00016 0.00000 -0.00545 -0.00554 -3.13938 D7 3.08173 0.00023 0.00000 -0.00478 -0.00472 3.07701 D8 -0.07568 0.00026 0.00000 -0.00376 -0.00376 -0.07943 D9 1.73483 0.00025 0.00000 0.04250 0.04276 1.77759 D10 -1.42257 0.00028 0.00000 0.04352 0.04372 -1.37885 D11 2.99638 0.00118 0.00000 0.02737 0.02649 3.02286 D12 -0.54840 -0.00053 0.00000 -0.12591 -0.12453 -0.67293 D13 -0.06118 0.00073 0.00000 0.02434 0.02344 -0.03774 D14 2.67722 -0.00098 0.00000 -0.12895 -0.12757 2.54965 D15 0.88677 -0.00056 0.00000 -0.06732 -0.06871 0.81806 D16 -0.00438 0.00000 0.00000 -0.00853 -0.00856 -0.01295 D17 -3.13776 0.00004 0.00000 -0.00389 -0.00397 3.14145 D18 -3.00757 -0.00010 0.00000 0.01135 0.01146 -2.99611 D19 0.14224 -0.00006 0.00000 0.01600 0.01605 0.15829 D20 -1.28362 0.00016 0.00000 0.01489 0.01516 -1.26846 D21 1.86619 0.00019 0.00000 0.01954 0.01975 1.88594 D22 -2.92602 -0.00010 0.00000 0.03334 0.03332 -2.89269 D23 0.33065 0.00004 0.00000 0.07108 0.07106 0.40170 D24 0.07226 -0.00004 0.00000 0.01377 0.01377 0.08603 D25 -2.95426 0.00009 0.00000 0.05151 0.05150 -2.90276 D26 -2.13061 -0.00022 0.00000 -0.01532 -0.01529 -2.14590 D27 1.12605 -0.00009 0.00000 0.02243 0.02245 1.14850 D28 2.38910 0.00057 0.00000 -0.00384 -0.00428 2.38483 D29 -1.07107 -0.00002 0.00000 -0.04909 -0.04892 -1.11999 D30 1.38511 -0.00036 0.00000 -0.08633 -0.08546 1.29965 D31 -1.79195 0.00076 0.00000 0.00033 -0.00040 -1.79235 D32 1.03106 0.00017 0.00000 -0.04492 -0.04505 0.98602 D33 -2.79595 -0.00016 0.00000 -0.08217 -0.08158 -2.87753 D34 0.01473 -0.00009 0.00000 0.00158 0.00163 0.01635 D35 -3.13091 -0.00001 0.00000 0.00299 0.00298 -3.12794 D36 -3.13548 -0.00013 0.00000 -0.00328 -0.00317 -3.13865 D37 0.00206 -0.00004 0.00000 -0.00187 -0.00182 0.00024 D38 -0.00567 0.00003 0.00000 0.00325 0.00320 -0.00246 D39 3.13630 0.00007 0.00000 0.00344 0.00342 3.13972 D40 3.13981 -0.00005 0.00000 0.00190 0.00191 -3.14146 D41 -0.00141 -0.00001 0.00000 0.00209 0.00213 0.00072 D42 -0.01392 0.00012 0.00000 -0.00054 -0.00053 -0.01445 D43 -3.13899 0.00008 0.00000 -0.00165 -0.00158 -3.14057 D44 3.12729 0.00008 0.00000 -0.00073 -0.00076 3.12653 D45 0.00221 0.00004 0.00000 -0.00185 -0.00181 0.00041 D46 -2.62072 0.00038 0.00000 0.00945 0.01104 -2.60969 D47 0.80160 0.00067 0.00000 0.00054 0.00031 0.80191 D48 0.20357 -0.00050 0.00000 -0.04990 -0.04953 0.15405 D49 1.58313 -0.00012 0.00000 -0.03205 -0.03119 1.55194 D50 -1.27773 0.00017 0.00000 -0.04096 -0.04192 -1.31965 D51 -1.87576 -0.00100 0.00000 -0.09139 -0.09175 -1.96751 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.213777 0.001800 NO RMS Displacement 0.041655 0.001200 NO Predicted change in Energy=-8.622935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608403 -0.480084 0.739378 2 6 0 0.878713 0.951507 0.535157 3 6 0 1.989324 1.302578 -0.347996 4 6 0 2.746216 0.349943 -0.940234 5 6 0 2.467879 -1.058006 -0.734180 6 6 0 1.442835 -1.453015 0.060262 7 6 0 -0.519380 -0.838748 1.517925 8 6 0 0.003717 1.887315 1.007149 9 1 0 2.186164 2.364474 -0.496728 10 1 0 3.583134 0.608519 -1.589506 11 1 0 3.109823 -1.780491 -1.238193 12 1 0 1.221624 -2.508092 0.225699 13 1 0 -0.820060 -1.883943 1.602633 14 1 0 0.046047 2.920385 0.685935 15 16 0 -1.369613 -0.004876 -0.055742 16 8 0 -2.920457 0.108605 -0.838149 17 8 0 -2.492011 -1.244969 -0.548890 18 1 0 -0.701797 1.745475 1.813228 19 1 0 -0.810032 -0.281043 2.407725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471130 0.000000 3 C 2.503439 1.461735 0.000000 4 C 2.842584 2.454837 1.353197 0.000000 5 C 2.441929 2.859162 2.439366 1.449914 0.000000 6 C 1.450541 2.515052 2.838770 2.439355 1.355687 7 C 1.416571 2.474977 3.789530 4.256718 3.747502 8 C 2.458033 1.365332 2.474060 3.698258 4.216544 9 H 3.479769 2.184191 1.090180 2.137450 3.442255 10 H 3.931638 3.456259 2.136187 1.090343 2.180064 11 H 3.443682 3.947966 3.399012 2.181683 1.090003 12 H 2.180074 3.490298 3.929338 3.442695 2.139456 13 H 2.180949 3.473487 4.674560 4.916782 4.117452 14 H 3.447069 2.143023 2.731783 4.067248 4.869250 15 S 2.184167 2.513722 3.616256 4.224721 4.036795 16 O 3.909987 4.126760 5.076591 5.672729 5.514160 17 O 3.443436 4.166707 5.158752 5.489619 4.966871 18 H 2.796943 2.182169 3.479825 4.627943 4.939195 19 H 2.198854 2.806697 4.235357 4.924822 4.606511 6 7 8 9 10 6 C 0.000000 7 C 2.520395 0.000000 8 C 3.758386 2.822401 0.000000 9 H 3.928868 4.651820 2.693028 0.000000 10 H 3.398902 5.346151 4.603278 2.495811 0.000000 11 H 2.138242 4.653406 5.304928 4.310876 2.460652 12 H 1.090638 2.736357 4.627479 5.019377 4.311028 13 H 2.772237 1.090879 3.905842 5.611929 5.982494 14 H 4.633477 3.891401 1.082684 2.507554 4.799306 15 S 3.165506 1.973491 2.568299 4.295561 5.220957 16 O 4.720606 3.494816 3.888410 5.593130 6.565909 17 O 3.987150 2.885830 4.296641 5.908987 6.436279 18 H 4.231155 2.607430 1.080570 3.749583 5.588551 19 H 3.458253 1.089614 2.706581 4.940830 6.005754 11 12 13 14 15 11 H 0.000000 12 H 2.497536 0.000000 13 H 4.850256 2.540469 0.000000 14 H 5.931882 5.573344 4.967097 0.000000 15 S 4.961487 3.613836 2.565757 3.333366 0.000000 16 O 6.331904 5.013553 3.786731 4.362235 1.740735 17 O 5.669434 3.998319 2.798707 5.031571 1.743790 18 H 6.022629 4.930784 3.637446 1.791780 2.646272 19 H 5.559346 3.721372 1.793757 3.734511 2.541273 16 17 18 19 16 O 0.000000 17 O 1.448930 0.000000 18 H 3.825128 4.210371 0.000000 19 H 3.891198 3.535503 2.114691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525601 -0.313244 0.828625 2 6 0 0.946949 1.005593 0.331273 3 6 0 2.125860 1.048931 -0.531836 4 6 0 2.809424 -0.075574 -0.847069 5 6 0 2.382384 -1.370360 -0.353695 6 6 0 1.288120 -1.483903 0.438505 7 6 0 -0.666420 -0.386138 1.590494 8 6 0 0.149736 2.096879 0.525382 9 1 0 2.434633 2.028136 -0.898319 10 1 0 3.696479 -0.045039 -1.480353 11 1 0 2.970779 -2.241561 -0.641630 12 1 0 0.955054 -2.450575 0.818114 13 1 0 -1.073841 -1.354553 1.884088 14 1 0 0.309828 3.022578 -0.012815 15 16 0 -1.356938 0.140782 -0.181569 16 8 0 -2.851715 0.209399 -1.071002 17 8 0 -2.574559 -1.075654 -0.461722 18 1 0 -0.602087 2.203598 1.294150 19 1 0 -0.939569 0.381844 2.313579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8215926 0.7433077 0.6606264 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 337.1064211103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012347 0.005542 0.000743 Ang= 1.55 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) = 0.142734005893 A.U. after 18 cycles NFock= 17 Conv=0.98D-08 -V/T= 1.0042 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 0.006942558 0.002788271 -0.006333339 2 6 -0.000597688 -0.000343262 0.000390186 3 6 -0.000367516 0.000083094 0.000362213 4 6 0.000126912 -0.000574724 -0.000133062 5 6 0.000424496 0.000049555 -0.000256958 6 6 0.000154977 0.000020788 0.001292633 7 6 -0.007167208 -0.002523512 0.004677681 8 6 -0.000058536 -0.000311149 0.000085187 9 1 0.000033428 -0.000076249 0.000106619 10 1 -0.000006503 -0.000017764 0.000023758 11 1 -0.000129624 0.000095720 0.000019443 12 1 0.000001818 0.000018635 -0.000040599 13 1 0.000960056 -0.001773181 0.002023944 14 1 -0.000073381 -0.000319279 0.000073264 15 16 -0.002531083 0.002886836 -0.004752500 16 8 0.000836569 -0.000091761 0.001451057 17 8 0.000387215 -0.000118977 -0.000578495 18 1 0.000473279 0.000317040 -0.000130625 19 1 0.000590231 -0.000110081 0.001719594 ------------------------------------------------------------------- Cartesian Forces: Max 0.007167208 RMS 0.002015898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007616258 RMS 0.000983887 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.00604 0.00091 0.00186 0.00374 0.00566 Eigenvalues --- 0.00657 0.01023 0.01334 0.01725 0.01833 Eigenvalues --- 0.01939 0.01941 0.02078 0.02148 0.02563 Eigenvalues --- 0.02738 0.02843 0.03188 0.03793 0.04205 Eigenvalues --- 0.05168 0.07417 0.08568 0.09516 0.10375 Eigenvalues --- 0.10917 0.11014 0.11064 0.11421 0.11572 Eigenvalues --- 0.12467 0.14724 0.18752 0.21653 0.23682 Eigenvalues --- 0.25809 0.25953 0.26541 0.26642 0.27526 Eigenvalues --- 0.27701 0.27915 0.28539 0.37577 0.38855 Eigenvalues --- 0.40945 0.56481 0.64469 0.68479 0.71617 Eigenvalues --- 1.00692 Eigenvectors required to have negative eigenvalues: R7 D27 D23 D25 D12 1 0.36129 -0.33691 -0.32099 -0.24783 0.22240 A9 D32 D20 D21 D50 1 0.20903 0.19562 0.19007 0.17675 -0.17369 RFO step: Lambda0=2.645302021D-06 Lambda=-1.66566964D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.04707143 RMS(Int)= 0.00625750 Iteration 2 RMS(Cart)= 0.00522933 RMS(Int)= 0.00208234 Iteration 3 RMS(Cart)= 0.00009353 RMS(Int)= 0.00208106 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00208106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78003 -0.00081 0.00000 -0.00762 -0.00386 2.77618 R2 2.74113 -0.00028 0.00000 -0.00822 -0.00782 2.73330 R3 2.67693 0.00762 0.00000 0.03830 0.03982 2.71675 R4 4.12748 0.00135 0.00000 -0.04051 -0.04131 4.08617 R5 2.76228 -0.00015 0.00000 -0.00418 -0.00372 2.75856 R6 2.58010 -0.00042 0.00000 0.00869 0.00869 2.58880 R7 4.75025 -0.00019 0.00000 -0.08585 -0.08705 4.66319 R8 2.55717 0.00046 0.00000 0.00286 0.00244 2.55961 R9 2.06014 -0.00008 0.00000 -0.00056 -0.00056 2.05958 R10 2.73994 -0.00045 0.00000 -0.00527 -0.00617 2.73377 R11 2.06045 -0.00002 0.00000 0.00036 0.00036 2.06081 R12 2.56188 0.00001 0.00000 0.00289 0.00240 2.56427 R13 2.05981 -0.00015 0.00000 -0.00165 -0.00165 2.05815 R14 2.06101 -0.00002 0.00000 -0.00057 -0.00057 2.06044 R15 2.06146 0.00159 0.00000 0.00678 0.00678 2.06824 R16 3.72936 0.00404 0.00000 -0.00317 -0.00403 3.72533 R17 2.05907 0.00119 0.00000 0.00525 0.00525 2.06432 R18 2.04598 -0.00033 0.00000 -0.00221 -0.00221 2.04377 R19 2.04198 -0.00045 0.00000 -0.00409 -0.00409 2.03789 R20 3.28951 -0.00140 0.00000 -0.01269 -0.01269 3.27682 R21 3.29529 0.00000 0.00000 0.00026 0.00026 3.29555 A1 2.07375 0.00052 0.00000 0.01123 0.01024 2.08399 A2 2.05892 0.00002 0.00000 -0.00566 -0.00494 2.05398 A3 2.14774 -0.00049 0.00000 -0.00296 -0.00333 2.14442 A4 2.09031 0.00032 0.00000 0.04128 0.04302 2.13333 A5 2.04564 -0.00052 0.00000 -0.00785 -0.00926 2.03637 A6 2.09583 0.00050 0.00000 -0.00506 -0.00336 2.09247 A7 2.13078 0.00004 0.00000 0.01246 0.01210 2.14287 A8 2.25097 -0.00017 0.00000 0.01814 0.01921 2.27018 A9 1.33752 -0.00002 0.00000 -0.02874 -0.02855 1.30897 A10 2.11803 0.00028 0.00000 0.00167 0.00299 2.12101 A11 2.04155 -0.00016 0.00000 0.00011 -0.00058 2.04096 A12 2.12354 -0.00012 0.00000 -0.00189 -0.00257 2.12097 A13 2.11068 -0.00002 0.00000 0.00246 0.00243 2.11311 A14 2.12116 0.00002 0.00000 -0.00291 -0.00290 2.11826 A15 2.05134 0.00000 0.00000 0.00046 0.00047 2.05181 A16 2.10757 -0.00035 0.00000 -0.00393 -0.00404 2.10353 A17 2.05429 0.00018 0.00000 0.00313 0.00319 2.05747 A18 2.12133 0.00017 0.00000 0.00080 0.00085 2.12218 A19 2.11050 0.00010 0.00000 -0.00357 -0.00240 2.10810 A20 2.05011 -0.00003 0.00000 0.00429 0.00369 2.05381 A21 2.12248 -0.00007 0.00000 -0.00065 -0.00124 2.12124 A22 2.09984 0.00066 0.00000 -0.01217 -0.01325 2.08659 A23 2.13127 -0.00014 0.00000 -0.02533 -0.02474 2.10653 A24 1.92625 0.00226 0.00000 0.07642 0.07687 2.00312 A25 1.93207 -0.00103 0.00000 -0.01951 -0.02482 1.90725 A26 1.89651 0.00114 0.00000 0.05417 0.05201 1.94852 A27 2.12513 -0.00007 0.00000 -0.00535 -0.00565 2.11948 A28 2.19733 0.00020 0.00000 0.00387 0.00357 2.20090 A29 1.95206 -0.00014 0.00000 -0.00414 -0.00444 1.94762 A30 2.13073 0.00001 0.00000 -0.10123 -0.09709 2.03364 A31 1.14612 0.00128 0.00000 0.02267 0.02475 1.17087 A32 2.64185 0.00019 0.00000 0.08797 0.08831 2.73016 A33 2.72075 -0.00022 0.00000 -0.11865 -0.11940 2.60134 A34 2.44930 -0.00165 0.00000 -0.10727 -0.10777 2.34153 A35 1.77453 -0.00093 0.00000 -0.03412 -0.02340 1.75113 A36 0.85768 0.00000 0.00000 0.00466 0.00679 0.86448 A37 2.98841 0.00001 0.00000 -0.09657 -0.09029 2.89812 A38 3.24849 -0.00010 0.00000 -0.09641 -0.10562 3.14288 D1 -0.00352 0.00014 0.00000 0.01147 0.01129 0.00777 D2 2.98297 0.00033 0.00000 0.00946 0.00874 2.99172 D3 -3.06765 -0.00054 0.00000 -0.02474 -0.02448 -3.09212 D4 -0.08115 -0.00035 0.00000 -0.02676 -0.02703 -0.10818 D5 0.01706 -0.00027 0.00000 -0.00690 -0.00655 0.01051 D6 -3.13938 -0.00020 0.00000 -0.00151 -0.00130 -3.14068 D7 3.07701 0.00047 0.00000 0.03119 0.03113 3.10814 D8 -0.07943 0.00054 0.00000 0.03658 0.03638 -0.04305 D9 1.77759 -0.00019 0.00000 0.00127 0.00130 1.77889 D10 -1.37885 -0.00012 0.00000 0.00667 0.00655 -1.37230 D11 3.02286 0.00128 0.00000 0.05857 0.05662 3.07948 D12 -0.67293 -0.00010 0.00000 -0.06870 -0.06860 -0.74153 D13 -0.03774 0.00052 0.00000 0.02004 0.01888 -0.01886 D14 2.54965 -0.00086 0.00000 -0.10723 -0.10634 2.44331 D15 0.81806 -0.00063 0.00000 -0.12527 -0.12959 0.68848 D16 -0.01295 0.00007 0.00000 -0.00860 -0.00873 -0.02167 D17 3.14145 0.00014 0.00000 0.00190 0.00165 -3.14009 D18 -2.99611 -0.00016 0.00000 -0.00483 -0.00454 -3.00066 D19 0.15829 -0.00009 0.00000 0.00568 0.00583 0.16412 D20 -1.26846 -0.00028 0.00000 -0.02252 -0.02158 -1.29004 D21 1.88594 -0.00021 0.00000 -0.01202 -0.01121 1.87473 D22 -2.89269 -0.00013 0.00000 0.03013 0.03104 -2.86166 D23 0.40170 0.00001 0.00000 0.07978 0.08066 0.48236 D24 0.08603 0.00002 0.00000 0.02606 0.02627 0.11229 D25 -2.90276 0.00016 0.00000 0.07572 0.07589 -2.82687 D26 -2.14590 0.00023 0.00000 0.01957 0.01850 -2.12739 D27 1.14850 0.00037 0.00000 0.06922 0.06813 1.21662 D28 2.38483 0.00078 0.00000 -0.00631 -0.00955 2.37528 D29 -1.11999 -0.00026 0.00000 -0.04581 -0.04273 -1.16271 D30 1.29965 -0.00036 0.00000 -0.16807 -0.16289 1.13676 D31 -1.79235 0.00079 0.00000 -0.00937 -0.01306 -1.80542 D32 0.98602 -0.00025 0.00000 -0.04887 -0.04624 0.93978 D33 -2.87753 -0.00035 0.00000 -0.17113 -0.16641 -3.04393 D34 0.01635 -0.00017 0.00000 0.00078 0.00113 0.01748 D35 -3.12794 -0.00002 0.00000 0.00445 0.00449 -3.12345 D36 -3.13865 -0.00024 0.00000 -0.01020 -0.00970 3.13483 D37 0.00024 -0.00009 0.00000 -0.00653 -0.00634 -0.00610 D38 -0.00246 0.00004 0.00000 0.00441 0.00429 0.00183 D39 3.13972 0.00010 0.00000 0.00425 0.00402 -3.13944 D40 -3.14146 -0.00010 0.00000 0.00089 0.00106 -3.14040 D41 0.00072 -0.00004 0.00000 0.00073 0.00079 0.00151 D42 -0.01445 0.00019 0.00000 -0.00105 -0.00131 -0.01577 D43 -3.14057 0.00011 0.00000 -0.00671 -0.00681 3.13580 D44 3.12653 0.00012 0.00000 -0.00088 -0.00103 3.12549 D45 0.00041 0.00005 0.00000 -0.00654 -0.00653 -0.00613 D46 -2.60969 0.00060 0.00000 0.02276 0.02516 -2.58453 D47 0.80191 0.00071 0.00000 -0.02888 -0.02790 0.77400 D48 0.15405 0.00024 0.00000 -0.11355 -0.11393 0.04012 D49 1.55194 -0.00027 0.00000 -0.03568 -0.03577 1.51617 D50 -1.31965 -0.00016 0.00000 -0.08731 -0.08883 -1.40848 D51 -1.96751 -0.00063 0.00000 -0.17199 -0.17486 -2.14237 Item Value Threshold Converged? Maximum Force 0.007616 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.278750 0.001800 NO RMS Displacement 0.048658 0.001200 NO Predicted change in Energy=-1.042091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586981 -0.474949 0.709232 2 6 0 0.863102 0.955329 0.518743 3 6 0 1.983777 1.296083 -0.352399 4 6 0 2.745333 0.338751 -0.933932 5 6 0 2.463356 -1.065499 -0.730549 6 6 0 1.423130 -1.453624 0.049590 7 6 0 -0.549709 -0.834562 1.512614 8 6 0 -0.020524 1.889933 0.990371 9 1 0 2.193351 2.355997 -0.495579 10 1 0 3.592238 0.596243 -1.570890 11 1 0 3.110314 -1.791257 -1.221386 12 1 0 1.192431 -2.507158 0.209840 13 1 0 -0.818163 -1.889455 1.626578 14 1 0 0.012105 2.917316 0.654073 15 16 0 -1.368845 0.063149 -0.039608 16 8 0 -2.963058 0.082255 -0.721479 17 8 0 -2.344503 -1.235997 -0.673327 18 1 0 -0.686409 1.768148 1.829851 19 1 0 -0.764377 -0.305169 2.443731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469089 0.000000 3 C 2.492920 1.459765 0.000000 4 C 2.832062 2.456262 1.354486 0.000000 5 C 2.437724 2.864488 2.439275 1.446649 0.000000 6 C 1.446401 2.517298 2.834926 2.434778 1.356956 7 C 1.437640 2.487473 3.799535 4.268436 3.763465 8 C 2.457798 1.369932 2.484534 3.709322 4.226796 9 H 3.470771 2.181808 1.089881 2.136848 3.440168 10 H 3.921476 3.455965 2.135801 1.090535 2.177599 11 H 3.439063 3.952435 3.399395 2.180086 1.089128 12 H 2.178493 3.491803 3.925172 3.437865 2.139617 13 H 2.194717 3.485217 4.681331 4.921342 4.123508 14 H 3.441073 2.142873 2.743879 4.079373 4.877358 15 S 2.162306 2.467656 3.585810 4.219269 4.054258 16 O 3.867840 4.115812 5.106933 5.718098 5.546475 17 O 3.329304 4.063455 5.024781 5.334245 4.811222 18 H 2.812258 2.186473 3.480654 4.632334 4.950376 19 H 2.205330 2.818354 4.234937 4.913379 4.590470 6 7 8 9 10 6 C 0.000000 7 C 2.532937 0.000000 8 C 3.761460 2.824119 0.000000 9 H 3.924751 4.662283 2.706752 0.000000 10 H 3.396019 5.358257 4.613647 2.491970 0.000000 11 H 2.139151 4.667525 5.314619 4.308983 2.460601 12 H 1.090337 2.744057 4.627623 5.014951 4.308268 13 H 2.774929 1.094465 3.914685 5.621088 5.987832 14 H 4.632656 3.889642 1.081515 2.528757 4.811984 15 S 3.178629 1.971361 2.493183 4.260786 5.219325 16 O 4.710851 3.414086 3.854430 5.639990 6.630052 17 O 3.842529 2.856707 4.235588 5.790176 6.277549 18 H 4.242558 2.625533 1.078407 3.747827 5.589743 19 H 3.440355 1.092391 2.735699 4.946666 5.992480 11 12 13 14 15 11 H 0.000000 12 H 2.497838 0.000000 13 H 4.853192 2.535980 0.000000 14 H 5.940278 5.569149 4.973947 0.000000 15 S 4.989818 3.637147 2.625278 3.245686 0.000000 16 O 6.375406 4.984025 3.741869 4.333740 1.734021 17 O 5.510328 3.860795 2.836597 4.956369 1.743930 18 H 6.032787 4.942946 3.665615 1.786327 2.620613 19 H 5.536674 3.697042 1.783421 3.766989 2.582249 16 17 18 19 16 O 0.000000 17 O 1.456955 0.000000 18 H 3.812433 4.247359 0.000000 19 H 3.873351 3.616530 2.163694 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504551 -0.300738 0.808393 2 6 0 0.913829 1.017044 0.304245 3 6 0 2.104430 1.055053 -0.539519 4 6 0 2.809450 -0.066833 -0.820503 5 6 0 2.395930 -1.355886 -0.310467 6 6 0 1.286050 -1.467567 0.462205 7 6 0 -0.700038 -0.372273 1.589838 8 6 0 0.091211 2.099052 0.475333 9 1 0 2.412763 2.030757 -0.914718 10 1 0 3.708066 -0.032945 -1.437437 11 1 0 3.002309 -2.223507 -0.566860 12 1 0 0.956356 -2.431442 0.850897 13 1 0 -1.064961 -1.345977 1.931285 14 1 0 0.230905 3.009153 -0.092010 15 16 0 -1.354634 0.178662 -0.186179 16 8 0 -2.902812 0.146223 -0.966512 17 8 0 -2.404786 -1.161900 -0.562160 18 1 0 -0.626228 2.232577 1.269319 19 1 0 -0.916766 0.381100 2.350611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8285845 0.7580363 0.6673225 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 337.8691906109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.006000 0.002458 -0.007407 Ang= 1.13 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) = 0.142699263273 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0042 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 0.000459817 0.003334854 -0.001259498 2 6 0.001324354 -0.002915024 0.000903606 3 6 -0.001252144 0.001392497 0.000718168 4 6 0.000662587 -0.000128154 -0.000272218 5 6 0.000236219 -0.000203864 -0.000497833 6 6 -0.000831035 0.000033016 0.000775840 7 6 -0.000031843 0.000567758 -0.000736641 8 6 -0.000287883 -0.000689061 0.000591513 9 1 -0.000155791 0.000108907 -0.000137406 10 1 0.000045723 0.000039309 0.000000685 11 1 -0.000034130 -0.000056692 -0.000063363 12 1 0.000038224 -0.000065797 0.000245549 13 1 -0.001071169 0.001147889 -0.002124465 14 1 -0.000151658 -0.000131317 -0.000120880 15 16 0.002272716 -0.004183390 0.000313702 16 8 0.001786677 -0.001735820 0.001299579 17 8 -0.001880904 0.002310168 0.001598560 18 1 0.000283067 0.000025876 0.000216158 19 1 -0.001412827 0.001148845 -0.001451054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183390 RMS 0.001233704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005220793 RMS 0.000930350 Search for a saddle point. Step number 5 out of a maximum of 114 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 --- -0.00708 0.00009 0.00210 0.00378 0.00597 Eigenvalues --- 0.00659 0.01022 0.01474 0.01733 0.01838 Eigenvalues --- 0.01935 0.01940 0.02077 0.02190 0.02547 Eigenvalues --- 0.02737 0.02841 0.03154 0.04023 0.04267 Eigenvalues --- 0.05792 0.07382 0.08568 0.09506 0.10373 Eigenvalues --- 0.10916 0.11008 0.11063 0.11380 0.11570 Eigenvalues --- 0.12423 0.14724 0.18722 0.21652 0.23691 Eigenvalues --- 0.25805 0.25952 0.26541 0.26644 0.27537 Eigenvalues --- 0.27702 0.27915 0.28545 0.37575 0.38854 Eigenvalues --- 0.40949 0.56486 0.64463 0.68477 0.71620 Eigenvalues --- 1.00314 Eigenvectors required to have negative eigenvalues: R7 D23 D27 D25 D12 1 0.36825 -0.35535 -0.34193 -0.27892 0.25817 R16 D32 A9 D20 D14 1 0.22502 0.22184 0.20839 0.17995 0.17573 RFO step: Lambda0=3.153930649D-04 Lambda=-1.45802905D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.07721491 RMS(Int)= 0.00353767 Iteration 2 RMS(Cart)= 0.00337535 RMS(Int)= 0.00123807 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00123801 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77618 -0.00215 0.00000 -0.01057 -0.01031 2.76587 R2 2.73330 -0.00050 0.00000 -0.00616 -0.00645 2.72685 R3 2.71675 0.00027 0.00000 0.02241 0.02217 2.73891 R4 4.08617 -0.00091 0.00000 -0.06713 -0.06598 4.02018 R5 2.75856 -0.00059 0.00000 0.00088 0.00049 2.75904 R6 2.58880 -0.00020 0.00000 -0.01125 -0.01125 2.57755 R7 4.66319 0.00029 0.00000 0.13618 0.13468 4.79788 R8 2.55961 0.00073 0.00000 0.00202 0.00233 2.56193 R9 2.05958 0.00009 0.00000 -0.00041 -0.00041 2.05917 R10 2.73377 0.00036 0.00000 0.00372 0.00444 2.73821 R11 2.06081 0.00004 0.00000 -0.00035 -0.00035 2.06046 R12 2.56427 0.00062 0.00000 0.00291 0.00334 2.56761 R13 2.05815 0.00005 0.00000 -0.00059 -0.00059 2.05756 R14 2.06044 0.00009 0.00000 -0.00001 -0.00001 2.06043 R15 2.06824 -0.00106 0.00000 0.00141 0.00141 2.06965 R16 3.72533 -0.00522 0.00000 -0.15441 -0.15425 3.57108 R17 2.06432 -0.00040 0.00000 0.00323 0.00323 2.06755 R18 2.04377 -0.00009 0.00000 -0.00203 -0.00203 2.04174 R19 2.03789 -0.00001 0.00000 -0.00343 -0.00343 2.03446 R20 3.27682 -0.00217 0.00000 -0.00814 -0.00814 3.26869 R21 3.29555 -0.00125 0.00000 -0.00099 -0.00099 3.29456 A1 2.08399 0.00037 0.00000 0.00919 0.00909 2.09308 A2 2.05398 -0.00076 0.00000 -0.00594 -0.00581 2.04817 A3 2.14442 0.00038 0.00000 -0.00147 -0.00249 2.14192 A4 2.13333 0.00016 0.00000 -0.01326 -0.01477 2.11856 A5 2.03637 0.00052 0.00000 -0.00029 0.00053 2.03690 A6 2.09247 -0.00076 0.00000 0.00810 0.00786 2.10033 A7 2.14287 0.00022 0.00000 -0.00608 -0.00671 2.13617 A8 2.27018 0.00057 0.00000 0.01570 0.01554 2.28572 A9 1.30897 -0.00063 0.00000 0.05785 0.05659 1.36556 A10 2.12101 -0.00012 0.00000 -0.00394 -0.00489 2.11612 A11 2.04096 0.00000 0.00000 0.00166 0.00214 2.04310 A12 2.12097 0.00012 0.00000 0.00234 0.00281 2.12378 A13 2.11311 -0.00039 0.00000 0.00101 0.00119 2.11430 A14 2.11826 0.00016 0.00000 -0.00023 -0.00031 2.11795 A15 2.05181 0.00023 0.00000 -0.00079 -0.00087 2.05094 A16 2.10353 -0.00032 0.00000 0.00003 0.00034 2.10387 A17 2.05747 0.00020 0.00000 0.00016 0.00000 2.05747 A18 2.12218 0.00012 0.00000 -0.00019 -0.00035 2.12183 A19 2.10810 -0.00005 0.00000 -0.00602 -0.00671 2.10139 A20 2.05381 -0.00007 0.00000 0.00389 0.00423 2.05803 A21 2.12124 0.00013 0.00000 0.00215 0.00249 2.12374 A22 2.08659 0.00027 0.00000 -0.00410 -0.00329 2.08330 A23 2.10653 -0.00045 0.00000 -0.01649 -0.01797 2.08856 A24 2.00312 -0.00193 0.00000 -0.03141 -0.03235 1.97077 A25 1.90725 0.00124 0.00000 0.00039 0.00042 1.90767 A26 1.94852 -0.00112 0.00000 0.04318 0.04468 1.99320 A27 2.11948 0.00009 0.00000 0.00514 0.00480 2.12428 A28 2.20090 -0.00016 0.00000 0.00067 0.00033 2.20123 A29 1.94762 0.00006 0.00000 0.00203 0.00169 1.94931 A30 2.03364 0.00229 0.00000 -0.07039 -0.07058 1.96307 A31 1.17087 -0.00023 0.00000 -0.00845 -0.01009 1.16079 A32 2.73016 0.00120 0.00000 0.09084 0.09203 2.82218 A33 2.60134 0.00211 0.00000 -0.05891 -0.06327 2.53808 A34 2.34153 -0.00107 0.00000 -0.08102 -0.07961 2.26191 A35 1.75113 0.00120 0.00000 -0.07296 -0.07512 1.67601 A36 0.86448 -0.00273 0.00000 0.00974 0.00852 0.87299 A37 2.89812 -0.00044 0.00000 -0.06065 -0.06206 2.83606 A38 3.14288 -0.00037 0.00000 -0.03845 -0.03187 3.11100 D1 0.00777 0.00038 0.00000 0.03119 0.03195 0.03973 D2 2.99172 0.00027 0.00000 0.04245 0.04328 3.03499 D3 -3.09212 0.00071 0.00000 -0.01509 -0.01481 -3.10693 D4 -0.10818 0.00061 0.00000 -0.00383 -0.00349 -0.11167 D5 0.01051 -0.00044 0.00000 -0.02918 -0.02992 -0.01942 D6 -3.14068 -0.00041 0.00000 -0.02768 -0.02829 3.11421 D7 3.10814 -0.00083 0.00000 0.01952 0.01939 3.12753 D8 -0.04305 -0.00080 0.00000 0.02102 0.02102 -0.02203 D9 1.77889 0.00113 0.00000 0.07969 0.08031 1.85920 D10 -1.37230 0.00116 0.00000 0.08120 0.08194 -1.29036 D11 3.07948 -0.00119 0.00000 0.05662 0.05713 3.13661 D12 -0.74153 0.00101 0.00000 0.02366 0.02440 -0.71713 D13 -0.01886 -0.00084 0.00000 0.00835 0.00866 -0.01020 D14 2.44331 0.00137 0.00000 -0.02461 -0.02408 2.41924 D15 0.68848 0.00020 0.00000 -0.00516 -0.00070 0.68778 D16 -0.02167 -0.00013 0.00000 -0.01690 -0.01699 -0.03867 D17 -3.14009 -0.00016 0.00000 -0.01980 -0.01977 3.12333 D18 -3.00066 0.00007 0.00000 -0.02993 -0.03002 -3.03067 D19 0.16412 0.00004 0.00000 -0.03282 -0.03279 0.13133 D20 -1.29004 -0.00023 0.00000 0.06413 0.06344 -1.22660 D21 1.87473 -0.00026 0.00000 0.06124 0.06067 1.93540 D22 -2.86166 0.00030 0.00000 -0.01892 -0.01897 -2.88063 D23 0.48236 0.00037 0.00000 -0.07088 -0.07095 0.41141 D24 0.11229 0.00021 0.00000 -0.00630 -0.00620 0.10609 D25 -2.82687 0.00027 0.00000 -0.05825 -0.05818 -2.88506 D26 -2.12739 -0.00014 0.00000 -0.05937 -0.05938 -2.18677 D27 1.21662 -0.00007 0.00000 -0.11132 -0.11136 1.10526 D28 2.37528 0.00106 0.00000 -0.00953 -0.00785 2.36743 D29 -1.16271 -0.00020 0.00000 -0.06186 -0.06440 -1.22711 D30 1.13676 0.00103 0.00000 0.10663 0.10302 1.23978 D31 -1.80542 0.00094 0.00000 0.03268 0.03557 -1.76984 D32 0.93978 -0.00032 0.00000 -0.01965 -0.02098 0.91880 D33 -3.04393 0.00091 0.00000 0.14884 0.14644 -2.89750 D34 0.01748 -0.00007 0.00000 -0.00060 -0.00085 0.01664 D35 -3.12345 0.00000 0.00000 0.00019 0.00019 -3.12326 D36 3.13483 -0.00004 0.00000 0.00241 0.00204 3.13687 D37 -0.00610 0.00003 0.00000 0.00320 0.00308 -0.00302 D38 0.00183 0.00000 0.00000 0.00397 0.00411 0.00594 D39 -3.13944 0.00011 0.00000 0.00758 0.00780 -3.13165 D40 -3.14040 -0.00006 0.00000 0.00321 0.00311 -3.13729 D41 0.00151 0.00004 0.00000 0.00682 0.00680 0.00831 D42 -0.01577 0.00026 0.00000 0.01128 0.01151 -0.00426 D43 3.13580 0.00023 0.00000 0.00971 0.00981 -3.13758 D44 3.12549 0.00015 0.00000 0.00753 0.00769 3.13318 D45 -0.00613 0.00012 0.00000 0.00596 0.00598 -0.00014 D46 -2.58453 -0.00074 0.00000 -0.01062 -0.00998 -2.59450 D47 0.77400 -0.00091 0.00000 -0.04628 -0.04761 0.72639 D48 0.04012 0.00114 0.00000 -0.03610 -0.03470 0.00541 D49 1.51617 0.00007 0.00000 -0.02212 -0.02126 1.49491 D50 -1.40848 -0.00010 0.00000 -0.05779 -0.05890 -1.46739 D51 -2.14237 0.00194 0.00000 -0.04761 -0.04599 -2.18836 Item Value Threshold Converged? Maximum Force 0.005221 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.412640 0.001800 NO RMS Displacement 0.077288 0.001200 NO Predicted change in Energy=-6.770560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552617 -0.439423 0.655309 2 6 0 0.879116 0.980715 0.518083 3 6 0 2.020113 1.312666 -0.330208 4 6 0 2.763002 0.344208 -0.920270 5 6 0 2.439975 -1.057735 -0.747627 6 6 0 1.375147 -1.432945 0.008338 7 6 0 -0.604139 -0.782168 1.458501 8 6 0 0.040484 1.932118 1.020049 9 1 0 2.257602 2.369311 -0.450510 10 1 0 3.625605 0.589630 -1.540384 11 1 0 3.077851 -1.791407 -1.237891 12 1 0 1.117451 -2.482366 0.153705 13 1 0 -0.881192 -1.834841 1.579396 14 1 0 0.124289 2.970805 0.734633 15 16 0 -1.398750 0.018427 -0.057657 16 8 0 -3.009299 -0.136104 -0.669347 17 8 0 -2.267480 -1.400135 -0.579624 18 1 0 -0.672341 1.794233 1.814982 19 1 0 -0.789522 -0.249453 2.395996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463634 0.000000 3 C 2.488897 1.460022 0.000000 4 C 2.825302 2.454185 1.355717 0.000000 5 C 2.431597 2.862443 2.443220 1.448998 0.000000 6 C 1.442988 2.516275 2.840594 2.438591 1.358722 7 C 1.449370 2.488411 3.804538 4.273747 3.769558 8 C 2.453471 1.363980 2.475045 3.701135 4.221547 9 H 3.466814 2.183253 1.089666 2.139427 3.444733 10 H 3.914496 3.454481 2.136565 1.090348 2.178989 11 H 3.433494 3.950005 3.402641 2.181940 1.088816 12 H 2.178133 3.490344 3.930807 3.442496 2.142672 13 H 2.203845 3.486033 4.687319 4.927142 4.129054 14 H 3.437937 2.139420 2.734494 4.074374 4.877359 15 S 2.127389 2.538927 3.665783 4.262677 4.045986 16 O 3.812344 4.216284 5.244897 5.797683 5.527217 17 O 3.225054 4.095665 5.079858 5.335215 4.722881 18 H 2.799032 2.179628 3.476069 4.624474 4.938340 19 H 2.206222 2.797182 4.215027 4.895966 4.578793 6 7 8 9 10 6 C 0.000000 7 C 2.538514 0.000000 8 C 3.758794 2.824027 0.000000 9 H 3.930193 4.665373 2.696163 0.000000 10 H 3.399105 5.363383 4.605560 2.495300 0.000000 11 H 2.140277 4.673986 5.309287 4.313276 2.461885 12 H 1.090332 2.749007 4.625806 5.020338 4.312533 13 H 2.778634 1.095214 3.918205 5.625605 5.993523 14 H 4.635209 3.890938 1.080443 2.513440 4.806757 15 S 3.131349 1.889735 2.625844 4.364619 5.269621 16 O 4.622166 3.275657 4.053736 5.836544 6.731074 17 O 3.689920 2.702321 4.357701 5.890820 6.293702 18 H 4.227392 2.601840 1.076592 3.748031 5.584075 19 H 3.433272 1.094098 2.709500 4.923971 5.974320 11 12 13 14 15 11 H 0.000000 12 H 2.501426 0.000000 13 H 4.859323 2.538988 0.000000 14 H 5.940795 5.573233 4.981852 0.000000 15 S 4.970756 3.553859 2.526344 3.415246 0.000000 16 O 6.333773 4.817928 3.531486 4.630704 1.729714 17 O 5.399906 3.628603 2.602332 5.152955 1.743405 18 H 6.020033 4.924682 3.642704 1.784964 2.681032 19 H 5.526241 3.694634 1.785691 3.737009 2.542309 16 17 18 19 16 O 0.000000 17 O 1.468373 0.000000 18 H 3.919115 4.299138 0.000000 19 H 3.786368 3.516070 2.127900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454697 -0.234135 0.760331 2 6 0 0.989936 1.028325 0.248532 3 6 0 2.213849 0.949020 -0.543562 4 6 0 2.842074 -0.234390 -0.750551 5 6 0 2.310848 -1.469379 -0.209999 6 6 0 1.161263 -1.468006 0.514279 7 6 0 -0.783740 -0.176741 1.511100 8 6 0 0.269747 2.180571 0.367259 9 1 0 2.607763 1.883513 -0.942217 10 1 0 3.765342 -0.293187 -1.327592 11 1 0 2.863441 -2.387980 -0.400612 12 1 0 0.746984 -2.385674 0.932706 13 1 0 -1.216200 -1.102531 1.905287 14 1 0 0.518769 3.066803 -0.198371 15 16 0 -1.365882 0.218990 -0.242639 16 8 0 -2.943923 0.082403 -0.937651 17 8 0 -2.398555 -1.175439 -0.411792 18 1 0 -0.500128 2.375752 1.094066 19 1 0 -0.944083 0.632146 2.230157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8562987 0.7608233 0.6552100 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1728458838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999132 0.036878 0.004162 0.018934 Ang= 4.78 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) = 0.142738890848 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0042 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 -0.002161681 -0.000430321 -0.001063852 2 6 -0.000525218 0.002548632 0.000403727 3 6 0.001658687 -0.001037794 -0.001521271 4 6 -0.000656968 0.000970217 0.000517220 5 6 -0.000995373 -0.000534877 0.000704483 6 6 0.002922172 -0.000160953 -0.001949333 7 6 0.001526916 -0.001670958 0.008491300 8 6 0.001374888 0.000475413 -0.000134819 9 1 0.000048524 -0.000171177 -0.000017023 10 1 -0.000056960 -0.000070151 0.000042054 11 1 -0.000056976 0.000122966 -0.000006718 12 1 0.000077024 0.000085257 -0.000027688 13 1 0.000549271 -0.001053211 0.000708396 14 1 0.000376087 0.000295553 0.000353315 15 16 -0.002576263 -0.000067007 -0.004724961 16 8 0.003796991 -0.005233279 0.001371852 17 8 -0.003999272 0.005914010 -0.003157545 18 1 -0.000432068 -0.000111784 -0.000210201 19 1 -0.000869782 0.000129462 0.000221064 ------------------------------------------------------------------- Cartesian Forces: Max 0.008491300 RMS 0.002099309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006933745 RMS 0.001551596 Search for a saddle point. Step number 6 out of a maximum of 114 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 --- -0.01763 0.00142 0.00332 0.00561 0.00651 Eigenvalues --- 0.00790 0.01022 0.01615 0.01729 0.01879 Eigenvalues --- 0.01936 0.02007 0.02079 0.02340 0.02542 Eigenvalues --- 0.02735 0.02838 0.03122 0.04103 0.04256 Eigenvalues --- 0.06514 0.07391 0.08567 0.09516 0.10369 Eigenvalues --- 0.10916 0.10997 0.11062 0.11347 0.11580 Eigenvalues --- 0.12364 0.14724 0.18748 0.21666 0.23633 Eigenvalues --- 0.25803 0.25950 0.26540 0.26643 0.27536 Eigenvalues --- 0.27703 0.27915 0.28488 0.37545 0.38849 Eigenvalues --- 0.40908 0.56406 0.64460 0.68473 0.71599 Eigenvalues --- 1.00691 Eigenvectors required to have negative eigenvalues: R7 D27 D23 D25 D12 1 -0.38077 0.34202 0.33470 0.26415 -0.24217 A9 D20 D21 R16 D11 1 -0.23077 -0.18739 -0.17489 -0.17386 -0.17009 RFO step: Lambda0=6.165733070D-04 Lambda=-1.81824456D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05607946 RMS(Int)= 0.00275532 Iteration 2 RMS(Cart)= 0.00274313 RMS(Int)= 0.00094404 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00094401 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00094401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76587 0.00123 0.00000 0.00670 0.00580 2.77167 R2 2.72685 0.00194 0.00000 0.00656 0.00618 2.73303 R3 2.73891 0.00273 0.00000 -0.01368 -0.01461 2.72431 R4 4.02018 0.00041 0.00000 0.03067 0.03193 4.05211 R5 2.75904 0.00118 0.00000 0.00012 -0.00009 2.75895 R6 2.57755 -0.00035 0.00000 0.00501 0.00501 2.58256 R7 4.79788 0.00122 0.00000 -0.06713 -0.06745 4.73043 R8 2.56193 -0.00119 0.00000 -0.00285 -0.00245 2.55948 R9 2.05917 -0.00015 0.00000 0.00011 0.00011 2.05928 R10 2.73821 0.00019 0.00000 -0.00230 -0.00168 2.73653 R11 2.06046 -0.00008 0.00000 0.00005 0.00005 2.06051 R12 2.56761 -0.00122 0.00000 -0.00238 -0.00214 2.56547 R13 2.05756 -0.00011 0.00000 0.00046 0.00046 2.05802 R14 2.06043 -0.00010 0.00000 0.00001 0.00001 2.06044 R15 2.06965 0.00095 0.00000 -0.00234 -0.00234 2.06732 R16 3.57108 0.00645 0.00000 0.08419 0.08410 3.65518 R17 2.06755 0.00040 0.00000 -0.00252 -0.00252 2.06502 R18 2.04174 0.00022 0.00000 0.00148 0.00148 2.04322 R19 2.03446 0.00015 0.00000 0.00252 0.00252 2.03698 R20 3.26869 -0.00355 0.00000 0.00478 0.00478 3.27347 R21 3.29456 -0.00187 0.00000 0.00367 0.00367 3.29822 A1 2.09308 -0.00085 0.00000 -0.01291 -0.01178 2.08131 A2 2.04817 0.00007 0.00000 0.00692 0.00606 2.05423 A3 2.14192 0.00078 0.00000 0.00610 0.00559 2.14751 A4 2.11856 -0.00101 0.00000 0.00942 0.00871 2.12727 A5 2.03690 -0.00002 0.00000 0.00570 0.00577 2.04267 A6 2.10033 0.00076 0.00000 -0.00942 -0.00935 2.09098 A7 2.13617 -0.00070 0.00000 0.00277 0.00259 2.13876 A8 2.28572 -0.00131 0.00000 -0.01681 -0.01713 2.26859 A9 1.36556 0.00177 0.00000 -0.02451 -0.02483 1.34073 A10 2.11612 -0.00004 0.00000 0.00131 0.00071 2.11683 A11 2.04310 0.00011 0.00000 -0.00066 -0.00036 2.04274 A12 2.12378 -0.00007 0.00000 -0.00066 -0.00036 2.12342 A13 2.11430 0.00038 0.00000 -0.00208 -0.00185 2.11245 A14 2.11795 -0.00013 0.00000 0.00127 0.00116 2.11910 A15 2.05094 -0.00024 0.00000 0.00081 0.00069 2.05163 A16 2.10387 0.00039 0.00000 0.00109 0.00116 2.10503 A17 2.05747 -0.00026 0.00000 -0.00093 -0.00097 2.05650 A18 2.12183 -0.00013 0.00000 -0.00015 -0.00018 2.12165 A19 2.10139 0.00013 0.00000 0.00697 0.00604 2.10743 A20 2.05803 -0.00001 0.00000 -0.00463 -0.00417 2.05387 A21 2.12374 -0.00012 0.00000 -0.00234 -0.00187 2.12186 A22 2.08330 0.00021 0.00000 0.00006 0.00125 2.08455 A23 2.08856 0.00105 0.00000 0.02378 0.02159 2.11015 A24 1.97077 0.00053 0.00000 0.00440 0.00365 1.97442 A25 1.90767 -0.00067 0.00000 0.01029 0.00978 1.91745 A26 1.99320 0.00114 0.00000 -0.04305 -0.04232 1.95087 A27 2.12428 -0.00004 0.00000 -0.00121 -0.00128 2.12300 A28 2.20123 0.00005 0.00000 -0.00137 -0.00144 2.19979 A29 1.94931 -0.00001 0.00000 -0.00003 -0.00010 1.94920 A30 1.96307 0.00435 0.00000 0.09030 0.08941 2.05247 A31 1.16079 0.00010 0.00000 0.00672 0.00539 1.16617 A32 2.82218 0.00283 0.00000 -0.09870 -0.09672 2.72546 A33 2.53808 0.00412 0.00000 0.08626 0.08428 2.62236 A34 2.26191 -0.00266 0.00000 0.07731 0.07568 2.33759 A35 1.67601 0.00408 0.00000 0.08070 0.07770 1.75371 A36 0.87299 -0.00693 0.00000 -0.00750 -0.00765 0.86534 A37 2.83606 -0.00258 0.00000 0.08280 0.08176 2.91782 A38 3.11100 -0.00222 0.00000 0.02827 0.03036 3.14136 D1 0.03973 0.00014 0.00000 -0.00405 -0.00355 0.03618 D2 3.03499 0.00038 0.00000 -0.01078 -0.01036 3.02463 D3 -3.10693 -0.00091 0.00000 0.01886 0.01874 -3.08819 D4 -0.11167 -0.00068 0.00000 0.01213 0.01193 -0.09974 D5 -0.01942 -0.00007 0.00000 0.00623 0.00570 -0.01372 D6 3.11421 0.00002 0.00000 0.00591 0.00540 3.11961 D7 3.12753 0.00105 0.00000 -0.01795 -0.01784 3.10968 D8 -0.02203 0.00113 0.00000 -0.01828 -0.01815 -0.04018 D9 1.85920 -0.00144 0.00000 -0.05553 -0.05489 1.80431 D10 -1.29036 -0.00136 0.00000 -0.05586 -0.05519 -1.34555 D11 3.13661 0.00099 0.00000 -0.04488 -0.04451 3.09210 D12 -0.71713 0.00162 0.00000 0.01101 0.01161 -0.70552 D13 -0.01020 -0.00010 0.00000 -0.02134 -0.02136 -0.03156 D14 2.41924 0.00053 0.00000 0.03455 0.03476 2.45400 D15 0.68778 0.00070 0.00000 0.00534 0.01005 0.69782 D16 -0.03867 -0.00014 0.00000 0.00000 -0.00013 -0.03880 D17 3.12333 -0.00007 0.00000 0.00074 0.00063 3.12396 D18 -3.03067 -0.00051 0.00000 0.00798 0.00795 -3.02272 D19 0.13133 -0.00045 0.00000 0.00872 0.00871 0.14004 D20 -1.22660 0.00043 0.00000 -0.04224 -0.04227 -1.26887 D21 1.93540 0.00050 0.00000 -0.04150 -0.04151 1.89389 D22 -2.88063 -0.00074 0.00000 0.00639 0.00634 -2.87428 D23 0.41141 -0.00067 0.00000 0.02979 0.02974 0.44115 D24 0.10609 -0.00042 0.00000 -0.00057 -0.00067 0.10542 D25 -2.88506 -0.00036 0.00000 0.02283 0.02273 -2.86233 D26 -2.18677 0.00020 0.00000 0.03534 0.03550 -2.15127 D27 1.10526 0.00026 0.00000 0.05874 0.05889 1.16416 D28 2.36743 0.00117 0.00000 0.01373 0.01409 2.38152 D29 -1.22711 0.00025 0.00000 0.01173 0.01190 -1.21521 D30 1.23978 -0.00281 0.00000 -0.06821 -0.07093 1.16885 D31 -1.76984 0.00140 0.00000 -0.00984 -0.00877 -1.77862 D32 0.91880 0.00048 0.00000 -0.01184 -0.01096 0.90784 D33 -2.89750 -0.00258 0.00000 -0.09178 -0.09379 -2.99129 D34 0.01664 0.00003 0.00000 0.00160 0.00148 0.01812 D35 -3.12326 0.00004 0.00000 0.00053 0.00054 -3.12272 D36 3.13687 -0.00004 0.00000 0.00082 0.00069 3.13756 D37 -0.00302 -0.00002 0.00000 -0.00025 -0.00026 -0.00327 D38 0.00594 0.00007 0.00000 0.00049 0.00056 0.00650 D39 -3.13165 -0.00002 0.00000 -0.00163 -0.00146 -3.13311 D40 -3.13729 0.00005 0.00000 0.00152 0.00147 -3.13582 D41 0.00831 -0.00004 0.00000 -0.00060 -0.00055 0.00776 D42 -0.00426 -0.00004 0.00000 -0.00432 -0.00410 -0.00835 D43 -3.13758 -0.00013 0.00000 -0.00397 -0.00378 -3.14135 D44 3.13318 0.00005 0.00000 -0.00212 -0.00200 3.13118 D45 -0.00014 -0.00003 0.00000 -0.00177 -0.00168 -0.00182 D46 -2.59450 0.00023 0.00000 0.00775 0.00616 -2.58835 D47 0.72639 -0.00138 0.00000 0.07417 0.07618 0.80257 D48 0.00541 0.00243 0.00000 0.05452 0.05558 0.06099 D49 1.49491 -0.00026 0.00000 0.02606 0.02451 1.51942 D50 -1.46739 -0.00186 0.00000 0.09248 0.09453 -1.37285 D51 -2.18836 0.00194 0.00000 0.07282 0.07393 -2.11443 Item Value Threshold Converged? Maximum Force 0.006934 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.316590 0.001800 NO RMS Displacement 0.057110 0.001200 NO Predicted change in Energy=-6.651016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576677 -0.464775 0.692191 2 6 0 0.873550 0.960961 0.517933 3 6 0 1.993933 1.303927 -0.353066 4 6 0 2.751637 0.344081 -0.935327 5 6 0 2.463215 -1.060383 -0.732064 6 6 0 1.418112 -1.446212 0.043784 7 6 0 -0.567670 -0.817760 1.494813 8 6 0 0.010265 1.899569 1.009296 9 1 0 2.203974 2.363619 -0.496024 10 1 0 3.599527 0.597776 -1.572226 11 1 0 3.111065 -1.788066 -1.218704 12 1 0 1.186856 -2.499065 0.207648 13 1 0 -0.842688 -1.870828 1.605259 14 1 0 0.059542 2.933775 0.697794 15 16 0 -1.375768 0.020476 -0.049731 16 8 0 -2.976650 0.031428 -0.711341 17 8 0 -2.364781 -1.290325 -0.641240 18 1 0 -0.674487 1.763219 1.830543 19 1 0 -0.795781 -0.275883 2.415934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466705 0.000000 3 C 2.495894 1.459974 0.000000 4 C 2.834346 2.453512 1.354419 0.000000 5 C 2.437678 2.859259 2.440047 1.448110 0.000000 6 C 1.446257 2.513135 2.837662 2.437642 1.357588 7 C 1.441641 2.489027 3.804999 4.274723 3.768834 8 C 2.451837 1.366632 2.479064 3.703543 4.220262 9 H 3.472717 2.183022 1.089725 2.138097 3.441905 10 H 3.923547 3.454218 2.136103 1.090375 2.178662 11 H 3.438857 3.947091 3.399667 2.180720 1.089059 12 H 2.178402 3.488011 3.927916 3.440699 2.140551 13 H 2.196651 3.485223 4.686206 4.927431 4.129031 14 H 3.437675 2.141718 2.739084 4.076884 4.876006 15 S 2.144285 2.503235 3.618583 4.233731 4.046186 16 O 3.852564 4.147189 5.143375 5.741184 5.548388 17 O 3.333428 4.110810 5.080509 5.379173 4.834322 18 H 2.797359 2.182426 3.478443 4.626264 4.938103 19 H 2.211472 2.814046 4.236232 4.919297 4.598520 6 7 8 9 10 6 C 0.000000 7 C 2.538457 0.000000 8 C 3.756127 2.820215 0.000000 9 H 3.927312 4.665470 2.700684 0.000000 10 H 3.398227 5.364327 4.608875 2.494791 0.000000 11 H 2.139353 4.673088 5.308257 4.310634 2.460856 12 H 1.090336 2.749898 4.623309 5.017508 4.310378 13 H 2.780237 1.093977 3.911341 5.623885 5.993638 14 H 4.632248 3.886213 1.081224 2.519696 4.810549 15 S 3.156847 1.934238 2.563906 4.301633 5.234962 16 O 4.697612 3.375117 3.920740 5.685450 6.656424 17 O 3.847575 2.831192 4.305872 5.852001 6.324921 18 H 4.227520 2.604915 1.077925 3.749525 5.586081 19 H 3.449359 1.092762 2.713103 4.944188 5.998953 11 12 13 14 15 11 H 0.000000 12 H 2.498515 0.000000 13 H 4.859401 2.543039 0.000000 14 H 5.939742 5.570174 4.972094 0.000000 15 S 4.976845 3.602968 2.569085 3.332599 0.000000 16 O 6.374029 4.958096 3.679539 4.430320 1.732244 17 O 5.528661 3.846530 2.774979 5.051076 1.745345 18 H 6.019961 4.925998 3.644906 1.786651 2.657890 19 H 5.546235 3.708088 1.789760 3.739717 2.550239 16 17 18 19 16 O 0.000000 17 O 1.458193 0.000000 18 H 3.841904 4.276791 0.000000 19 H 3.824980 3.582899 2.124931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489477 -0.277786 0.794192 2 6 0 0.948018 1.018993 0.284951 3 6 0 2.143490 1.017770 -0.553123 4 6 0 2.822370 -0.126098 -0.808343 5 6 0 2.372989 -1.395593 -0.275932 6 6 0 1.252633 -1.467383 0.487411 7 6 0 -0.727253 -0.301969 1.567053 8 6 0 0.166836 2.128186 0.449660 9 1 0 2.474482 1.979049 -0.945410 10 1 0 3.725273 -0.126802 -1.419640 11 1 0 2.962935 -2.281340 -0.507158 12 1 0 0.900217 -2.414672 0.896407 13 1 0 -1.120308 -1.259514 1.921169 14 1 0 0.344391 3.035332 -0.111236 15 16 0 -1.356825 0.171023 -0.199638 16 8 0 -2.909819 0.153348 -0.966819 17 8 0 -2.449472 -1.153547 -0.512472 18 1 0 -0.571149 2.275197 1.221469 19 1 0 -0.943664 0.481247 2.297716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8383607 0.7537853 0.6607637 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 337.6955977027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 -0.024723 -0.003294 -0.011019 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142245911917 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0042 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 0.001282913 0.000707211 -0.000901062 2 6 -0.001008058 0.000205558 0.001125787 3 6 -0.000080252 0.000141390 0.000020908 4 6 0.000191426 -0.000036586 -0.000121784 5 6 -0.000360133 -0.000369111 0.000195266 6 6 0.000025334 -0.000160680 -0.000162193 7 6 -0.000767977 -0.001047642 0.000924086 8 6 0.000410164 0.000252462 -0.000106062 9 1 -0.000045925 -0.000013459 0.000003212 10 1 0.000006905 -0.000023950 -0.000000417 11 1 -0.000041202 0.000001884 0.000003825 12 1 0.000068599 -0.000009875 0.000066113 13 1 0.000221630 -0.000190890 0.000177298 14 1 0.000060874 -0.000002224 0.000117555 15 16 -0.000810167 0.000029656 -0.002549058 16 8 0.001871688 -0.002750995 0.000945708 17 8 -0.000960672 0.003169725 0.000559779 18 1 -0.000081867 0.000006156 -0.000158596 19 1 0.000016721 0.000091369 -0.000140365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169725 RMS 0.000828412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002905436 RMS 0.000597080 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01714 0.00154 0.00453 0.00606 0.00655 Eigenvalues --- 0.00894 0.01022 0.01601 0.01729 0.01889 Eigenvalues --- 0.01941 0.01994 0.02089 0.02362 0.02595 Eigenvalues --- 0.02740 0.02840 0.03165 0.04119 0.04318 Eigenvalues --- 0.06515 0.07646 0.08571 0.09560 0.10374 Eigenvalues --- 0.10917 0.11009 0.11064 0.11412 0.11607 Eigenvalues --- 0.12411 0.14725 0.18770 0.21666 0.23683 Eigenvalues --- 0.25806 0.25952 0.26541 0.26646 0.27538 Eigenvalues --- 0.27703 0.27915 0.28531 0.37572 0.38854 Eigenvalues --- 0.40939 0.56555 0.64467 0.68481 0.71612 Eigenvalues --- 1.00972 Eigenvectors required to have negative eigenvalues: R7 D27 D23 D25 D12 1 0.38641 -0.34741 -0.34238 -0.27002 0.24872 A9 D20 R16 D21 D11 1 0.23429 0.18693 0.17544 0.17402 0.16874 RFO step: Lambda0=1.565037365D-05 Lambda=-1.81168831D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02605432 RMS(Int)= 0.00118693 Iteration 2 RMS(Cart)= 0.00153940 RMS(Int)= 0.00048671 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00048670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77167 -0.00019 0.00000 -0.00455 -0.00364 2.76803 R2 2.73303 -0.00006 0.00000 0.00242 0.00254 2.73557 R3 2.72431 0.00084 0.00000 -0.01704 -0.01653 2.70777 R4 4.05211 0.00020 0.00000 0.04102 0.04087 4.09298 R5 2.75895 0.00006 0.00000 0.00143 0.00152 2.76047 R6 2.58256 -0.00012 0.00000 -0.00021 -0.00021 2.58235 R7 4.73043 -0.00007 0.00000 -0.02031 -0.02071 4.70972 R8 2.55948 0.00042 0.00000 0.00056 0.00043 2.55991 R9 2.05928 -0.00002 0.00000 0.00024 0.00024 2.05952 R10 2.73653 0.00029 0.00000 0.00266 0.00245 2.73898 R11 2.06051 0.00000 0.00000 -0.00006 -0.00006 2.06045 R12 2.56547 -0.00044 0.00000 -0.00145 -0.00153 2.56394 R13 2.05802 -0.00003 0.00000 0.00023 0.00023 2.05826 R14 2.06044 0.00000 0.00000 0.00007 0.00007 2.06050 R15 2.06732 0.00015 0.00000 -0.00092 -0.00092 2.06640 R16 3.65518 0.00073 0.00000 0.06595 0.06574 3.72092 R17 2.06502 -0.00008 0.00000 -0.00284 -0.00284 2.06219 R18 2.04322 -0.00003 0.00000 0.00082 0.00082 2.04403 R19 2.03698 -0.00007 0.00000 0.00155 0.00155 2.03853 R20 3.27347 -0.00211 0.00000 0.00232 0.00232 3.27578 R21 3.29822 -0.00203 0.00000 -0.00317 -0.00317 3.29505 A1 2.08131 0.00052 0.00000 0.00367 0.00327 2.08457 A2 2.05423 -0.00014 0.00000 0.00377 0.00411 2.05835 A3 2.14751 -0.00037 0.00000 -0.00765 -0.00766 2.13985 A4 2.12727 -0.00017 0.00000 -0.00111 -0.00061 2.12666 A5 2.04267 -0.00030 0.00000 -0.00200 -0.00217 2.04050 A6 2.09098 0.00050 0.00000 0.00301 0.00344 2.09443 A7 2.13876 -0.00020 0.00000 -0.00114 -0.00143 2.13733 A8 2.26859 -0.00026 0.00000 -0.01685 -0.01670 2.25189 A9 1.34073 0.00039 0.00000 -0.00544 -0.00545 1.33529 A10 2.11683 -0.00009 0.00000 0.00047 0.00073 2.11756 A11 2.04274 0.00001 0.00000 -0.00043 -0.00056 2.04217 A12 2.12342 0.00008 0.00000 0.00001 -0.00012 2.12330 A13 2.11245 0.00006 0.00000 0.00017 0.00014 2.11258 A14 2.11910 0.00000 0.00000 0.00029 0.00031 2.11941 A15 2.05163 -0.00005 0.00000 -0.00046 -0.00044 2.05119 A16 2.10503 -0.00004 0.00000 -0.00061 -0.00060 2.10443 A17 2.05650 0.00004 0.00000 -0.00017 -0.00018 2.05633 A18 2.12165 0.00000 0.00000 0.00078 0.00078 2.12243 A19 2.10743 -0.00014 0.00000 -0.00172 -0.00138 2.10604 A20 2.05387 0.00009 0.00000 0.00030 0.00013 2.05399 A21 2.12186 0.00005 0.00000 0.00140 0.00123 2.12310 A22 2.08455 0.00007 0.00000 -0.00063 -0.00051 2.08404 A23 2.11015 -0.00002 0.00000 0.01086 0.01067 2.12082 A24 1.97442 0.00020 0.00000 0.00677 0.00714 1.98156 A25 1.91745 -0.00004 0.00000 0.00514 0.00495 1.92240 A26 1.95087 0.00009 0.00000 -0.03007 -0.03018 1.92070 A27 2.12300 0.00000 0.00000 0.00061 0.00061 2.12361 A28 2.19979 0.00005 0.00000 -0.00089 -0.00089 2.19890 A29 1.94920 -0.00005 0.00000 0.00026 0.00026 1.94946 A30 2.05247 0.00158 0.00000 0.02540 0.02601 2.07848 A31 1.16617 0.00003 0.00000 -0.00710 -0.00660 1.15957 A32 2.72546 0.00151 0.00000 -0.02060 -0.02093 2.70454 A33 2.62236 0.00166 0.00000 0.04578 0.04470 2.66706 A34 2.33759 -0.00132 0.00000 0.02164 0.02153 2.35912 A35 1.75371 0.00085 0.00000 -0.01841 -0.01546 1.73826 A36 0.86534 -0.00291 0.00000 -0.00287 -0.00303 0.86232 A37 2.91782 -0.00133 0.00000 0.02252 0.02298 2.94080 A38 3.14136 -0.00063 0.00000 0.01870 0.01662 3.15798 D1 0.03618 0.00007 0.00000 0.00089 0.00080 0.03698 D2 3.02463 0.00006 0.00000 -0.00019 -0.00045 3.02418 D3 -3.08819 -0.00004 0.00000 0.01375 0.01384 -3.07435 D4 -0.09974 -0.00006 0.00000 0.01266 0.01259 -0.08715 D5 -0.01372 -0.00010 0.00000 -0.00084 -0.00072 -0.01443 D6 3.11961 -0.00012 0.00000 -0.00357 -0.00349 3.11612 D7 3.10968 0.00002 0.00000 -0.01429 -0.01426 3.09542 D8 -0.04018 0.00001 0.00000 -0.01702 -0.01703 -0.05721 D9 1.80431 0.00010 0.00000 -0.02882 -0.02885 1.77546 D10 -1.34555 0.00008 0.00000 -0.03155 -0.03162 -1.37717 D11 3.09210 0.00022 0.00000 -0.01381 -0.01407 3.07803 D12 -0.70552 0.00022 0.00000 0.01421 0.01416 -0.69136 D13 -0.03156 0.00009 0.00000 -0.00055 -0.00071 -0.03228 D14 2.45400 0.00009 0.00000 0.02747 0.02751 2.48151 D15 0.69782 0.00018 0.00000 0.07731 0.07596 0.77379 D16 -0.03880 -0.00001 0.00000 0.00021 0.00019 -0.03861 D17 3.12396 -0.00004 0.00000 -0.00272 -0.00279 3.12117 D18 -3.02272 -0.00006 0.00000 0.00094 0.00102 -3.02170 D19 0.14004 -0.00008 0.00000 -0.00200 -0.00196 0.13808 D20 -1.26887 0.00013 0.00000 -0.02205 -0.02179 -1.29066 D21 1.89389 0.00011 0.00000 -0.02498 -0.02477 1.86912 D22 -2.87428 -0.00009 0.00000 -0.01037 -0.01019 -2.88447 D23 0.44115 -0.00011 0.00000 -0.01026 -0.01008 0.43107 D24 0.10542 -0.00012 0.00000 -0.01156 -0.01154 0.09388 D25 -2.86233 -0.00013 0.00000 -0.01145 -0.01144 -2.87377 D26 -2.15127 0.00000 0.00000 0.01245 0.01226 -2.13902 D27 1.16416 -0.00002 0.00000 0.01256 0.01237 1.17652 D28 2.38152 0.00000 0.00000 0.00418 0.00329 2.38481 D29 -1.21521 -0.00014 0.00000 -0.00595 -0.00526 -1.22047 D30 1.16885 -0.00017 0.00000 0.11189 0.11303 1.28188 D31 -1.77862 0.00000 0.00000 -0.00597 -0.00682 -1.78543 D32 0.90784 -0.00015 0.00000 -0.01611 -0.01537 0.89247 D33 -2.99129 -0.00017 0.00000 0.10174 0.10293 -2.88836 D34 0.01812 -0.00001 0.00000 -0.00132 -0.00124 0.01689 D35 -3.12272 -0.00001 0.00000 -0.00215 -0.00215 -3.12487 D36 3.13756 0.00001 0.00000 0.00175 0.00188 3.13944 D37 -0.00327 0.00002 0.00000 0.00092 0.00097 -0.00231 D38 0.00650 -0.00001 0.00000 0.00143 0.00139 0.00789 D39 -3.13311 0.00002 0.00000 0.00192 0.00186 -3.13125 D40 -3.13582 -0.00001 0.00000 0.00223 0.00227 -3.13355 D41 0.00776 0.00002 0.00000 0.00272 0.00274 0.01049 D42 -0.00835 0.00006 0.00000 -0.00034 -0.00040 -0.00875 D43 -3.14135 0.00008 0.00000 0.00250 0.00249 -3.13887 D44 3.13118 0.00003 0.00000 -0.00084 -0.00089 3.13029 D45 -0.00182 0.00005 0.00000 0.00200 0.00200 0.00018 D46 -2.58835 0.00000 0.00000 0.00417 0.00442 -2.58393 D47 0.80257 -0.00112 0.00000 0.02662 0.02694 0.82951 D48 0.06099 0.00145 0.00000 0.07057 0.07027 0.13126 D49 1.51942 -0.00017 0.00000 0.01591 0.01608 1.53550 D50 -1.37285 -0.00129 0.00000 0.03836 0.03861 -1.33424 D51 -2.11443 0.00128 0.00000 0.08232 0.08193 -2.03250 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.123364 0.001800 NO RMS Displacement 0.026961 0.001200 NO Predicted change in Energy=-8.771679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590068 -0.472033 0.703854 2 6 0 0.870542 0.953912 0.520559 3 6 0 1.984045 1.301033 -0.358920 4 6 0 2.747897 0.344527 -0.939179 5 6 0 2.474548 -1.062572 -0.724414 6 6 0 1.437450 -1.452468 0.058690 7 6 0 -0.548510 -0.836054 1.493986 8 6 0 0.001871 1.889357 1.008141 9 1 0 2.181770 2.361818 -0.511935 10 1 0 3.588952 0.601810 -1.583602 11 1 0 3.128014 -1.787007 -1.208662 12 1 0 1.217568 -2.505934 0.234113 13 1 0 -0.815220 -1.891497 1.597093 14 1 0 0.047395 2.924005 0.696031 15 16 0 -1.368380 0.032811 -0.071245 16 8 0 -2.962962 0.094325 -0.748330 17 8 0 -2.430062 -1.248583 -0.592047 18 1 0 -0.685121 1.750018 1.828092 19 1 0 -0.809335 -0.291933 2.403247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464780 0.000000 3 C 2.493276 1.460775 0.000000 4 C 2.832411 2.454922 1.354648 0.000000 5 C 2.437202 2.861643 2.441476 1.449404 0.000000 6 C 1.447600 2.515029 2.838121 2.437664 1.356776 7 C 1.432892 2.482992 3.796609 4.263843 3.756526 8 C 2.452495 1.366523 2.478709 3.703946 4.222531 9 H 3.470212 2.183475 1.089851 2.138340 3.443445 10 H 3.921594 3.455607 2.136466 1.090344 2.179511 11 H 3.439193 3.949559 3.400987 2.181868 1.089183 12 H 2.179717 3.488984 3.928380 3.441460 2.140576 13 H 2.188056 3.478084 4.674839 4.912055 4.110850 14 H 3.439133 2.142342 2.738170 4.076804 4.878682 15 S 2.165910 2.492274 3.595817 4.218319 4.049024 16 O 3.879899 4.128525 5.106923 5.719522 5.559271 17 O 3.376918 4.121027 5.102865 5.428606 4.909921 18 H 2.797772 2.182548 3.479807 4.628045 4.940593 19 H 2.208778 2.814006 4.239113 4.922478 4.600004 6 7 8 9 10 6 C 0.000000 7 C 2.526674 0.000000 8 C 3.759009 2.822558 0.000000 9 H 3.927901 4.658813 2.699224 0.000000 10 H 3.397961 5.353279 4.608911 2.495248 0.000000 11 H 2.139183 4.661057 5.310616 4.312024 2.461603 12 H 1.090372 2.737665 4.625540 5.018095 4.311104 13 H 2.762961 1.093492 3.912718 5.614325 5.977469 14 H 4.635944 3.889715 1.081657 2.516107 4.809568 15 S 3.177361 1.969026 2.547435 4.268729 5.214032 16 O 4.733654 3.423911 3.885558 5.627226 6.624409 17 O 3.927172 2.839358 4.280370 5.857509 6.374611 18 H 4.229895 2.611141 1.078746 3.750879 5.588000 19 H 3.448454 1.091262 2.713374 4.948473 6.003222 11 12 13 14 15 11 H 0.000000 12 H 2.499652 0.000000 13 H 4.840690 2.523385 0.000000 14 H 5.942366 5.573770 4.974443 0.000000 15 S 4.982271 3.636702 2.606205 3.309401 0.000000 16 O 6.391503 5.020296 3.749306 4.376701 1.733470 17 O 5.618036 3.945716 2.795244 5.020700 1.743667 18 H 6.022659 4.926877 3.651153 1.787844 2.650118 19 H 5.548320 3.703414 1.791236 3.740431 2.557557 16 17 18 19 16 O 0.000000 17 O 1.453206 0.000000 18 H 3.816782 4.230071 0.000000 19 H 3.836630 3.537473 2.125040 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509911 -0.310172 0.798400 2 6 0 0.932655 1.008305 0.320396 3 6 0 2.116781 1.053503 -0.533810 4 6 0 2.815104 -0.068956 -0.829622 5 6 0 2.399641 -1.362505 -0.324751 6 6 0 1.292289 -1.477463 0.450748 7 6 0 -0.696248 -0.390248 1.567781 8 6 0 0.132787 2.097507 0.523460 9 1 0 2.421244 2.031398 -0.906367 10 1 0 3.708039 -0.035016 -1.454412 11 1 0 3.005299 -2.228938 -0.587032 12 1 0 0.965360 -2.441331 0.841885 13 1 0 -1.066285 -1.368860 1.885770 14 1 0 0.291457 3.025792 -0.008604 15 16 0 -1.350635 0.159323 -0.206145 16 8 0 -2.896199 0.191994 -0.990416 17 8 0 -2.501039 -1.117631 -0.499971 18 1 0 -0.604660 2.205847 1.303286 19 1 0 -0.949923 0.367212 2.311257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8386951 0.7488836 0.6606279 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 337.4870542782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.017342 -0.001911 -0.003680 Ang= -2.04 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) = 0.142262429934 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0042 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 0.002208040 -0.001003060 0.000127339 2 6 0.001104500 -0.000221270 -0.000518413 3 6 -0.000079787 0.000002511 0.000148562 4 6 -0.000172403 -0.000590641 0.000093788 5 6 0.000344420 0.000762969 -0.000210960 6 6 -0.000076760 0.000369172 -0.000142503 7 6 -0.001219046 0.000715674 -0.000006461 8 6 -0.001340587 0.000199894 -0.000218771 9 1 0.000044565 -0.000052496 0.000023186 10 1 -0.000011859 -0.000016084 0.000035862 11 1 -0.000008715 0.000036823 -0.000025051 12 1 -0.000036684 0.000055116 -0.000060557 13 1 -0.000867819 0.000524417 -0.000529956 14 1 -0.000130181 -0.000045046 -0.000139198 15 16 0.000254852 -0.001115210 0.001218429 16 8 0.000263655 -0.000572200 0.000582425 17 8 -0.000503938 0.000720815 -0.000677212 18 1 0.000174110 0.000070743 0.000231836 19 1 0.000053637 0.000157872 0.000067656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208040 RMS 0.000575671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611629 RMS 0.000392568 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02065 0.00228 0.00480 0.00590 0.00655 Eigenvalues --- 0.00872 0.01021 0.01635 0.01729 0.01891 Eigenvalues --- 0.01955 0.02089 0.02157 0.02360 0.02612 Eigenvalues --- 0.02747 0.02847 0.03201 0.04145 0.04312 Eigenvalues --- 0.06574 0.07710 0.08573 0.09597 0.10376 Eigenvalues --- 0.10917 0.11013 0.11066 0.11430 0.11627 Eigenvalues --- 0.12493 0.14724 0.18791 0.21660 0.23701 Eigenvalues --- 0.25810 0.25953 0.26541 0.26646 0.27541 Eigenvalues --- 0.27703 0.27915 0.28546 0.37563 0.38856 Eigenvalues --- 0.40953 0.56518 0.64465 0.68490 0.71618 Eigenvalues --- 1.00907 Eigenvectors required to have negative eigenvalues: R7 D27 D23 D25 A9 1 -0.36121 0.31804 0.30034 0.22929 -0.22539 D12 D20 D32 D21 D11 1 -0.22083 -0.20242 -0.20209 -0.19396 -0.16663 RFO step: Lambda0=9.063086793D-05 Lambda=-2.05813763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01899414 RMS(Int)= 0.00042094 Iteration 2 RMS(Cart)= 0.00037671 RMS(Int)= 0.00013598 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00013598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76803 0.00000 0.00000 0.00225 0.00254 2.77057 R2 2.73557 -0.00014 0.00000 -0.00207 -0.00204 2.73353 R3 2.70777 0.00139 0.00000 0.01276 0.01293 2.72071 R4 4.09298 0.00052 0.00000 -0.02109 -0.02111 4.07187 R5 2.76047 -0.00018 0.00000 -0.00023 -0.00022 2.76024 R6 2.58235 0.00093 0.00000 -0.00105 -0.00105 2.58130 R7 4.70972 0.00007 0.00000 0.02815 0.02797 4.73769 R8 2.55991 -0.00012 0.00000 -0.00014 -0.00017 2.55974 R9 2.05952 -0.00005 0.00000 -0.00029 -0.00029 2.05923 R10 2.73898 -0.00072 0.00000 -0.00139 -0.00144 2.73754 R11 2.06045 -0.00003 0.00000 0.00000 0.00000 2.06045 R12 2.56394 0.00027 0.00000 0.00074 0.00074 2.56467 R13 2.05826 -0.00002 0.00000 -0.00026 -0.00026 2.05800 R14 2.06050 -0.00006 0.00000 -0.00012 -0.00012 2.06039 R15 2.06640 -0.00034 0.00000 0.00031 0.00031 2.06671 R16 3.72092 -0.00161 0.00000 -0.04162 -0.04168 3.67924 R17 2.06219 0.00012 0.00000 0.00186 0.00186 2.06405 R18 2.04403 -0.00001 0.00000 -0.00067 -0.00067 2.04336 R19 2.03853 0.00006 0.00000 -0.00116 -0.00116 2.03737 R20 3.27578 -0.00049 0.00000 -0.00310 -0.00310 3.27268 R21 3.29505 -0.00002 0.00000 0.00194 0.00194 3.29699 A1 2.08457 -0.00016 0.00000 -0.00049 -0.00065 2.08393 A2 2.05835 -0.00101 0.00000 -0.00392 -0.00381 2.05453 A3 2.13985 0.00116 0.00000 0.00472 0.00471 2.14456 A4 2.12666 0.00039 0.00000 -0.00157 -0.00144 2.12522 A5 2.04050 0.00003 0.00000 -0.00002 -0.00002 2.04049 A6 2.09443 -0.00042 0.00000 0.00036 0.00046 2.09489 A7 2.13733 0.00037 0.00000 -0.00023 -0.00035 2.13698 A8 2.25189 0.00042 0.00000 0.01046 0.01050 2.26238 A9 1.33529 -0.00081 0.00000 0.00741 0.00738 1.34266 A10 2.11756 0.00005 0.00000 -0.00028 -0.00024 2.11733 A11 2.04217 0.00001 0.00000 0.00024 0.00022 2.04239 A12 2.12330 -0.00006 0.00000 0.00003 0.00001 2.12331 A13 2.11258 0.00004 0.00000 0.00028 0.00028 2.11286 A14 2.11941 -0.00001 0.00000 -0.00025 -0.00025 2.11916 A15 2.05119 -0.00003 0.00000 -0.00003 -0.00003 2.05116 A16 2.10443 0.00005 0.00000 0.00018 0.00020 2.10463 A17 2.05633 -0.00006 0.00000 0.00011 0.00010 2.05643 A18 2.12243 0.00001 0.00000 -0.00029 -0.00030 2.12212 A19 2.10604 0.00000 0.00000 0.00032 0.00041 2.10645 A20 2.05399 -0.00001 0.00000 0.00015 0.00011 2.05410 A21 2.12310 0.00001 0.00000 -0.00046 -0.00050 2.12259 A22 2.08404 0.00005 0.00000 0.00059 0.00059 2.08463 A23 2.12082 -0.00005 0.00000 -0.00799 -0.00804 2.11278 A24 1.98156 -0.00073 0.00000 -0.00923 -0.00914 1.97242 A25 1.92240 0.00020 0.00000 -0.00118 -0.00122 1.92118 A26 1.92070 -0.00009 0.00000 0.02030 0.02034 1.94103 A27 2.12361 0.00002 0.00000 0.00012 0.00012 2.12373 A28 2.19890 -0.00003 0.00000 0.00107 0.00107 2.19997 A29 1.94946 0.00000 0.00000 -0.00043 -0.00043 1.94903 A30 2.07848 0.00071 0.00000 -0.01327 -0.01311 2.06537 A31 1.15957 0.00010 0.00000 0.00125 0.00134 1.16091 A32 2.70454 0.00028 0.00000 0.01620 0.01620 2.72073 A33 2.66706 0.00068 0.00000 -0.02345 -0.02371 2.64336 A34 2.35912 -0.00053 0.00000 -0.01793 -0.01788 2.34124 A35 1.73826 0.00066 0.00000 0.00813 0.00904 1.74729 A36 0.86232 -0.00092 0.00000 0.00023 0.00037 0.86269 A37 2.94080 -0.00021 0.00000 -0.01303 -0.01274 2.92806 A38 3.15798 -0.00018 0.00000 -0.01607 -0.01651 3.14147 D1 0.03698 -0.00019 0.00000 0.00078 0.00076 0.03774 D2 3.02418 -0.00032 0.00000 0.00145 0.00138 3.02556 D3 -3.07435 0.00016 0.00000 -0.01048 -0.01043 -3.08478 D4 -0.08715 0.00003 0.00000 -0.00981 -0.00981 -0.09696 D5 -0.01443 0.00017 0.00000 -0.00139 -0.00137 -0.01580 D6 3.11612 0.00017 0.00000 -0.00005 -0.00004 3.11608 D7 3.09542 -0.00024 0.00000 0.01026 0.01027 3.10569 D8 -0.05721 -0.00024 0.00000 0.01159 0.01160 -0.04561 D9 1.77546 0.00013 0.00000 0.02250 0.02250 1.79796 D10 -1.37717 0.00013 0.00000 0.02384 0.02383 -1.35334 D11 3.07803 -0.00069 0.00000 0.01046 0.01039 3.08842 D12 -0.69136 -0.00025 0.00000 -0.00541 -0.00540 -0.69676 D13 -0.03228 -0.00030 0.00000 -0.00108 -0.00111 -0.03339 D14 2.48151 0.00014 0.00000 -0.01695 -0.01690 2.46461 D15 0.77379 0.00027 0.00000 -0.04285 -0.04320 0.73059 D16 -0.03861 0.00010 0.00000 -0.00026 -0.00027 -0.03888 D17 3.12117 0.00009 0.00000 0.00048 0.00046 3.12163 D18 -3.02170 0.00031 0.00000 -0.00101 -0.00099 -3.02269 D19 0.13808 0.00029 0.00000 -0.00027 -0.00025 0.13782 D20 -1.29066 -0.00025 0.00000 0.01803 0.01809 -1.27257 D21 1.86912 -0.00026 0.00000 0.01877 0.01882 1.88794 D22 -2.88447 0.00025 0.00000 0.00034 0.00038 -2.88409 D23 0.43107 0.00030 0.00000 -0.00554 -0.00550 0.42557 D24 0.09388 0.00008 0.00000 0.00107 0.00108 0.09495 D25 -2.87377 0.00013 0.00000 -0.00481 -0.00481 -2.87857 D26 -2.13902 0.00001 0.00000 -0.01603 -0.01608 -2.15510 D27 1.17652 0.00006 0.00000 -0.02191 -0.02196 1.15456 D28 2.38481 0.00064 0.00000 -0.00267 -0.00289 2.38191 D29 -1.22047 -0.00019 0.00000 -0.01711 -0.01706 -1.23754 D30 1.28188 -0.00034 0.00000 -0.06163 -0.06135 1.22053 D31 -1.78543 0.00056 0.00000 0.00515 0.00499 -1.78045 D32 0.89247 -0.00028 0.00000 -0.00930 -0.00918 0.88329 D33 -2.88836 -0.00042 0.00000 -0.05382 -0.05347 -2.94183 D34 0.01689 0.00002 0.00000 0.00031 0.00033 0.01721 D35 -3.12487 -0.00001 0.00000 0.00067 0.00068 -3.12419 D36 3.13944 0.00003 0.00000 -0.00047 -0.00044 3.13901 D37 -0.00231 0.00000 0.00000 -0.00010 -0.00009 -0.00240 D38 0.00789 -0.00005 0.00000 -0.00091 -0.00091 0.00697 D39 -3.13125 -0.00007 0.00000 -0.00092 -0.00094 -3.13219 D40 -3.13355 -0.00002 0.00000 -0.00126 -0.00125 -3.13480 D41 0.01049 -0.00004 0.00000 -0.00128 -0.00127 0.00922 D42 -0.00875 -0.00005 0.00000 0.00144 0.00143 -0.00732 D43 -3.13887 -0.00005 0.00000 0.00005 0.00005 -3.13882 D44 3.13029 -0.00003 0.00000 0.00146 0.00146 3.13175 D45 0.00018 -0.00003 0.00000 0.00007 0.00007 0.00025 D46 -2.58393 -0.00051 0.00000 -0.00483 -0.00465 -2.58858 D47 0.82951 -0.00036 0.00000 -0.01147 -0.01159 0.81792 D48 0.13126 -0.00019 0.00000 -0.03973 -0.03975 0.09150 D49 1.53550 -0.00017 0.00000 -0.01216 -0.01199 1.52351 D50 -1.33424 -0.00002 0.00000 -0.01880 -0.01893 -1.35318 D51 -2.03250 0.00015 0.00000 -0.04706 -0.04709 -2.07959 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.091401 0.001800 NO RMS Displacement 0.018921 0.001200 NO Predicted change in Energy=-5.942313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581771 -0.466510 0.693610 2 6 0 0.873618 0.959691 0.519571 3 6 0 1.993262 1.303697 -0.353113 4 6 0 2.752580 0.344834 -0.935213 5 6 0 2.468273 -1.060722 -0.729902 6 6 0 1.425231 -1.447967 0.047276 7 6 0 -0.561713 -0.823400 1.492305 8 6 0 0.010768 1.898694 1.009090 9 1 0 2.199762 2.363666 -0.498949 10 1 0 3.598600 0.599685 -1.574081 11 1 0 3.118028 -1.787066 -1.215974 12 1 0 1.197615 -2.500944 0.215227 13 1 0 -0.834839 -1.876962 1.599506 14 1 0 0.065086 2.934319 0.702922 15 16 0 -1.376705 0.019801 -0.061883 16 8 0 -2.979049 0.045958 -0.718416 17 8 0 -2.396975 -1.282087 -0.616943 18 1 0 -0.683601 1.759763 1.822060 19 1 0 -0.801185 -0.278914 2.408381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466122 0.000000 3 C 2.494308 1.460657 0.000000 4 C 2.832623 2.454576 1.354557 0.000000 5 C 2.436876 2.861149 2.440919 1.448645 0.000000 6 C 1.446523 2.514788 2.838067 2.437473 1.357166 7 C 1.439737 2.487127 3.802369 4.271084 3.765015 8 C 2.453521 1.365967 2.477883 3.703017 4.221560 9 H 3.471309 2.183389 1.089699 2.138134 3.442655 10 H 3.921792 3.455215 2.136237 1.090345 2.178815 11 H 3.438456 3.948945 3.400360 2.181141 1.089047 12 H 2.178769 3.489068 3.928277 3.440913 2.140579 13 H 2.194722 3.483057 4.682677 4.922474 4.123461 14 H 3.439868 2.141611 2.737152 4.075727 4.877361 15 S 2.154738 2.507077 3.617994 4.233125 4.049399 16 O 3.864697 4.148561 5.141909 5.743510 5.558614 17 O 3.354943 4.124804 5.101967 5.409814 4.871591 18 H 2.798366 2.182091 3.479219 4.627301 4.939833 19 H 2.210927 2.811888 4.235498 4.919139 4.598848 6 7 8 9 10 6 C 0.000000 7 C 2.534983 0.000000 8 C 3.758448 2.823301 0.000000 9 H 3.927697 4.663500 2.698532 0.000000 10 H 3.397825 5.360607 4.607900 2.494852 0.000000 11 H 2.139241 4.669468 5.309502 4.311138 2.460848 12 H 1.090311 2.745964 4.625542 5.017846 4.310482 13 H 2.775134 1.093655 3.913977 5.620964 5.988390 14 H 4.635116 3.890560 1.081300 2.515349 4.808428 15 S 3.164981 1.946972 2.569495 4.298354 5.232272 16 O 4.713362 3.389187 3.918662 5.678030 6.656144 17 O 3.883035 2.833286 4.307967 5.868171 6.356422 18 H 4.229250 2.606976 1.078132 3.750408 5.587199 19 H 3.449410 1.092249 2.712795 4.943833 5.999171 11 12 13 14 15 11 H 0.000000 12 H 2.499189 0.000000 13 H 4.853882 2.537016 0.000000 14 H 5.940884 5.573380 4.976159 0.000000 15 S 4.979891 3.613595 2.579058 3.340375 0.000000 16 O 6.386070 4.980253 3.697028 4.430529 1.731828 17 O 5.570377 3.885768 2.776110 5.057853 1.744693 18 H 6.021796 4.926917 3.646665 1.786781 2.656521 19 H 5.547135 3.707094 1.791415 3.739503 2.553950 16 17 18 19 16 O 0.000000 17 O 1.453552 0.000000 18 H 3.828868 4.258784 0.000000 19 H 3.824330 3.564476 2.124571 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497654 -0.287873 0.793312 2 6 0 0.947756 1.015987 0.296450 3 6 0 2.141186 1.026490 -0.545651 4 6 0 2.823571 -0.112467 -0.813890 5 6 0 2.381528 -1.389216 -0.291318 6 6 0 1.264516 -1.472373 0.475016 7 6 0 -0.716992 -0.327334 1.565271 8 6 0 0.165242 2.121723 0.472196 9 1 0 2.466229 1.992303 -0.931651 10 1 0 3.723743 -0.104241 -1.429092 11 1 0 2.974818 -2.270073 -0.532402 12 1 0 0.918103 -2.423969 0.879046 13 1 0 -1.105518 -1.290751 1.907261 14 1 0 0.344873 3.037252 -0.074382 15 16 0 -1.356490 0.165658 -0.206367 16 8 0 -2.910922 0.168896 -0.969885 17 8 0 -2.479046 -1.137182 -0.500357 18 1 0 -0.581041 2.255531 1.238698 19 1 0 -0.944388 0.450087 2.298015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8409204 0.7500569 0.6585420 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 337.5088435169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012259 0.001020 0.003424 Ang= 1.46 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) = 0.142193502064 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0042 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 0.000118449 -0.000035716 0.000290063 2 6 -0.000286622 -0.000121111 0.000080845 3 6 0.000048702 -0.000069718 0.000030368 4 6 -0.000033425 -0.000051496 -0.000019721 5 6 -0.000020514 0.000042585 0.000030017 6 6 -0.000072803 0.000065171 -0.000135706 7 6 -0.000098453 0.000079564 -0.000415559 8 6 -0.000217177 0.000081350 -0.000129478 9 1 0.000023869 -0.000009283 0.000032813 10 1 0.000004626 -0.000005008 0.000011791 11 1 -0.000005910 0.000002948 -0.000004154 12 1 0.000001511 0.000006522 -0.000014308 13 1 -0.000062422 0.000023248 0.000070744 14 1 -0.000016394 0.000006892 -0.000020872 15 16 0.000416913 -0.000287390 -0.000112150 16 8 0.000239549 -0.000570254 0.000396438 17 8 -0.000111170 0.000755784 -0.000024266 18 1 0.000064159 0.000040518 0.000058364 19 1 0.000007113 0.000045394 -0.000125231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755784 RMS 0.000184378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645159 RMS 0.000139204 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02049 0.00137 0.00281 0.00620 0.00665 Eigenvalues --- 0.00893 0.01020 0.01638 0.01745 0.01893 Eigenvalues --- 0.01992 0.02107 0.02157 0.02376 0.02624 Eigenvalues --- 0.02755 0.02844 0.03176 0.04152 0.04323 Eigenvalues --- 0.06610 0.07843 0.08575 0.09623 0.10376 Eigenvalues --- 0.10917 0.11011 0.11066 0.11417 0.11642 Eigenvalues --- 0.12488 0.14724 0.18785 0.21663 0.23687 Eigenvalues --- 0.25811 0.25953 0.26541 0.26645 0.27542 Eigenvalues --- 0.27702 0.27915 0.28535 0.37554 0.38854 Eigenvalues --- 0.40948 0.56462 0.64463 0.68484 0.71614 Eigenvalues --- 1.00544 Eigenvectors required to have negative eigenvalues: R7 D27 D23 D32 D12 1 0.33575 -0.30242 -0.29247 0.27416 0.22719 A9 D25 D20 D21 D50 1 0.22441 -0.21849 0.20200 0.19411 -0.17333 RFO step: Lambda0=3.920728406D-06 Lambda=-5.94425730D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02217022 RMS(Int)= 0.00074114 Iteration 2 RMS(Cart)= 0.00059361 RMS(Int)= 0.00025768 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00025768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77057 -0.00011 0.00000 -0.00162 -0.00136 2.76921 R2 2.73353 -0.00005 0.00000 -0.00202 -0.00198 2.73156 R3 2.72071 -0.00009 0.00000 0.01610 0.01622 2.73693 R4 4.07187 -0.00010 0.00000 -0.05479 -0.05486 4.01700 R5 2.76024 -0.00001 0.00000 0.00027 0.00026 2.76050 R6 2.58130 0.00016 0.00000 -0.00037 -0.00037 2.58094 R7 4.73769 -0.00023 0.00000 -0.01087 -0.01103 4.72666 R8 2.55974 0.00000 0.00000 0.00028 0.00024 2.55998 R9 2.05923 -0.00001 0.00000 -0.00023 -0.00023 2.05901 R10 2.73754 -0.00006 0.00000 -0.00070 -0.00073 2.73681 R11 2.06045 0.00000 0.00000 -0.00002 -0.00002 2.06043 R12 2.56467 -0.00005 0.00000 0.00051 0.00052 2.56519 R13 2.05800 0.00000 0.00000 -0.00058 -0.00058 2.05742 R14 2.06039 -0.00001 0.00000 -0.00013 -0.00013 2.06026 R15 2.06671 0.00000 0.00000 0.00192 0.00192 2.06863 R16 3.67924 -0.00036 0.00000 -0.05757 -0.05755 3.62169 R17 2.06405 -0.00008 0.00000 0.00123 0.00123 2.06528 R18 2.04336 0.00001 0.00000 -0.00071 -0.00071 2.04265 R19 2.03737 0.00000 0.00000 -0.00174 -0.00174 2.03563 R20 3.27268 -0.00038 0.00000 -0.00524 -0.00524 3.26744 R21 3.29699 -0.00049 0.00000 -0.00069 -0.00069 3.29630 A1 2.08393 0.00004 0.00000 0.00263 0.00236 2.08629 A2 2.05453 -0.00013 0.00000 -0.00068 -0.00057 2.05396 A3 2.14456 0.00009 0.00000 -0.00167 -0.00162 2.14294 A4 2.12522 0.00001 0.00000 0.00438 0.00446 2.12967 A5 2.04049 -0.00001 0.00000 -0.00247 -0.00235 2.03814 A6 2.09489 0.00000 0.00000 0.00254 0.00252 2.09741 A7 2.13698 0.00001 0.00000 0.00005 -0.00005 2.13693 A8 2.26238 0.00004 0.00000 0.00627 0.00628 2.26867 A9 1.34266 -0.00006 0.00000 0.01192 0.01184 1.35451 A10 2.11733 -0.00001 0.00000 0.00070 0.00068 2.11801 A11 2.04239 0.00001 0.00000 -0.00044 -0.00044 2.04196 A12 2.12331 0.00001 0.00000 -0.00028 -0.00028 2.12303 A13 2.11286 0.00000 0.00000 0.00044 0.00041 2.11327 A14 2.11916 0.00001 0.00000 -0.00038 -0.00037 2.11880 A15 2.05116 0.00000 0.00000 -0.00006 -0.00005 2.05112 A16 2.10463 0.00000 0.00000 -0.00110 -0.00106 2.10357 A17 2.05643 0.00000 0.00000 0.00070 0.00068 2.05711 A18 2.12212 0.00000 0.00000 0.00040 0.00038 2.12251 A19 2.10645 -0.00001 0.00000 -0.00045 -0.00034 2.10611 A20 2.05410 0.00001 0.00000 0.00093 0.00087 2.05497 A21 2.12259 0.00000 0.00000 -0.00047 -0.00052 2.12207 A22 2.08463 0.00001 0.00000 -0.00621 -0.00654 2.07810 A23 2.11278 -0.00002 0.00000 -0.00474 -0.00431 2.10847 A24 1.97242 -0.00002 0.00000 0.01451 0.01456 1.98698 A25 1.92118 0.00002 0.00000 -0.00553 -0.00594 1.91525 A26 1.94103 -0.00007 0.00000 0.01893 0.01885 1.95989 A27 2.12373 -0.00001 0.00000 -0.00034 -0.00034 2.12340 A28 2.19997 0.00001 0.00000 0.00129 0.00129 2.20126 A29 1.94903 -0.00001 0.00000 -0.00106 -0.00106 1.94797 A30 2.06537 0.00034 0.00000 -0.02381 -0.02362 2.04175 A31 1.16091 -0.00002 0.00000 0.01202 0.01229 1.17321 A32 2.72073 0.00036 0.00000 0.02935 0.02923 2.74997 A33 2.64336 0.00035 0.00000 -0.03032 -0.03057 2.61278 A34 2.34124 -0.00032 0.00000 -0.04841 -0.04823 2.29302 A35 1.74729 0.00026 0.00000 -0.00447 -0.00332 1.74397 A36 0.86269 -0.00065 0.00000 0.00165 0.00236 0.86505 A37 2.92806 -0.00031 0.00000 -0.02216 -0.02126 2.90680 A38 3.14147 -0.00023 0.00000 -0.04570 -0.04558 3.09589 D1 0.03774 -0.00005 0.00000 0.01030 0.01029 0.04803 D2 3.02556 -0.00005 0.00000 0.01112 0.01110 3.03667 D3 -3.08478 0.00003 0.00000 -0.00621 -0.00615 -3.09094 D4 -0.09696 0.00003 0.00000 -0.00539 -0.00534 -0.10230 D5 -0.01580 0.00004 0.00000 -0.01016 -0.01015 -0.02595 D6 3.11608 0.00004 0.00000 -0.00856 -0.00854 3.10754 D7 3.10569 -0.00005 0.00000 0.00726 0.00719 3.11288 D8 -0.04561 -0.00005 0.00000 0.00886 0.00879 -0.03682 D9 1.79796 0.00003 0.00000 0.01524 0.01526 1.81322 D10 -1.35334 0.00002 0.00000 0.01685 0.01686 -1.33648 D11 3.08842 -0.00001 0.00000 0.02764 0.02747 3.11589 D12 -0.69676 0.00000 0.00000 -0.00314 -0.00312 -0.69988 D13 -0.03339 0.00008 0.00000 0.01047 0.01040 -0.02299 D14 2.46461 0.00009 0.00000 -0.02032 -0.02018 2.44443 D15 0.73059 0.00007 0.00000 -0.04678 -0.04723 0.68336 D16 -0.03888 0.00004 0.00000 -0.00520 -0.00520 -0.04407 D17 3.12163 0.00004 0.00000 -0.00362 -0.00361 3.11802 D18 -3.02269 0.00004 0.00000 -0.00627 -0.00627 -3.02896 D19 0.13782 0.00004 0.00000 -0.00469 -0.00469 0.13314 D20 -1.27257 -0.00001 0.00000 0.01691 0.01691 -1.25566 D21 1.88794 -0.00001 0.00000 0.01849 0.01849 1.90643 D22 -2.88409 0.00002 0.00000 0.00179 0.00180 -2.88230 D23 0.42557 0.00006 0.00000 0.00274 0.00275 0.42832 D24 0.09495 0.00002 0.00000 0.00245 0.00247 0.09742 D25 -2.87857 0.00005 0.00000 0.00340 0.00342 -2.87515 D26 -2.15510 0.00001 0.00000 -0.01261 -0.01264 -2.16774 D27 1.15456 0.00004 0.00000 -0.01166 -0.01169 1.14287 D28 2.38191 0.00005 0.00000 -0.00560 -0.00559 2.37632 D29 -1.23754 -0.00015 0.00000 -0.05998 -0.06035 -1.29789 D30 1.22053 -0.00010 0.00000 -0.05955 -0.05929 1.16124 D31 -1.78045 0.00002 0.00000 0.00582 0.00587 -1.77457 D32 0.88329 -0.00017 0.00000 -0.04856 -0.04888 0.83440 D33 -2.94183 -0.00013 0.00000 -0.04813 -0.04782 -2.98965 D34 0.01721 0.00000 0.00000 -0.00039 -0.00038 0.01683 D35 -3.12419 0.00000 0.00000 0.00103 0.00104 -3.12315 D36 3.13901 0.00000 0.00000 -0.00205 -0.00204 3.13697 D37 -0.00240 0.00000 0.00000 -0.00062 -0.00062 -0.00302 D38 0.00697 -0.00001 0.00000 0.00099 0.00099 0.00796 D39 -3.13219 -0.00001 0.00000 0.00176 0.00174 -3.13045 D40 -3.13480 -0.00001 0.00000 -0.00038 -0.00038 -3.13518 D41 0.00922 -0.00001 0.00000 0.00039 0.00038 0.00960 D42 -0.00732 -0.00001 0.00000 0.00438 0.00436 -0.00296 D43 -3.13882 -0.00001 0.00000 0.00270 0.00268 -3.13614 D44 3.13175 -0.00001 0.00000 0.00358 0.00357 3.13532 D45 0.00025 -0.00001 0.00000 0.00190 0.00189 0.00214 D46 -2.58858 -0.00009 0.00000 0.00827 0.00890 -2.57968 D47 0.81792 -0.00028 0.00000 0.00622 0.00526 0.82318 D48 0.09150 0.00018 0.00000 -0.03070 -0.03037 0.06114 D49 1.52351 -0.00004 0.00000 -0.01021 -0.00982 1.51369 D50 -1.35318 -0.00024 0.00000 -0.01226 -0.01346 -1.36663 D51 -2.07959 0.00022 0.00000 -0.04918 -0.04908 -2.12868 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.113187 0.001800 NO RMS Displacement 0.022230 0.001200 NO Predicted change in Energy=-2.863676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567919 -0.457888 0.678232 2 6 0 0.871958 0.966513 0.516845 3 6 0 1.997458 1.305038 -0.350662 4 6 0 2.752790 0.343006 -0.933013 5 6 0 2.459334 -1.061086 -0.733363 6 6 0 1.409981 -1.443205 0.038317 7 6 0 -0.583134 -0.813334 1.482204 8 6 0 0.018291 1.910967 1.011411 9 1 0 2.212574 2.363885 -0.491205 10 1 0 3.603404 0.594734 -1.566980 11 1 0 3.106828 -1.790129 -1.217717 12 1 0 1.176422 -2.495118 0.204334 13 1 0 -0.845319 -1.869842 1.597780 14 1 0 0.083402 2.947388 0.711432 15 16 0 -1.369798 0.016405 -0.055887 16 8 0 -2.988108 -0.005707 -0.664336 17 8 0 -2.337079 -1.307954 -0.650123 18 1 0 -0.677239 1.775735 1.822788 19 1 0 -0.809155 -0.273872 2.405416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465402 0.000000 3 C 2.492010 1.460794 0.000000 4 C 2.830407 2.455276 1.354683 0.000000 5 C 2.435959 2.862506 2.440969 1.448258 0.000000 6 C 1.445478 2.514995 2.837124 2.436631 1.357442 7 C 1.448322 2.493404 3.808721 4.277708 3.771834 8 C 2.454501 1.365773 2.477800 3.703616 4.223272 9 H 3.469132 2.183132 1.089580 2.137985 3.442376 10 H 3.919587 3.455625 2.136124 1.090332 2.178429 11 H 3.437375 3.949991 3.400375 2.180978 1.088739 12 H 2.178339 3.489019 3.927252 3.439977 2.140465 13 H 2.199187 3.487459 4.685901 4.924226 4.124203 14 H 3.439733 2.140922 2.736597 4.075860 4.878559 15 S 2.125707 2.501238 3.617441 4.227499 4.035122 16 O 3.827830 4.152169 5.164524 5.757751 5.549163 17 O 3.305473 4.102795 5.070070 5.358401 4.803483 18 H 2.801696 2.181820 3.478425 4.627337 4.941614 19 H 2.216610 2.816273 4.238632 4.920681 4.599420 6 7 8 9 10 6 C 0.000000 7 C 2.540483 0.000000 8 C 3.759545 2.829342 0.000000 9 H 3.926637 4.669588 2.697753 0.000000 10 H 3.397246 5.367241 4.607994 2.494312 0.000000 11 H 2.139456 4.675417 5.310950 4.310840 2.460923 12 H 1.090244 2.749070 4.626686 5.016702 4.309870 13 H 2.774945 1.094673 3.922266 5.624857 5.990073 14 H 4.635752 3.896330 1.080923 2.513998 4.807968 15 S 3.141099 1.916516 2.579783 4.305061 5.229780 16 O 4.680097 3.323221 3.939569 5.717695 6.680069 17 O 3.812177 2.804958 4.320869 5.848674 6.304775 18 H 4.231122 2.613069 1.077210 3.748534 5.586519 19 H 3.448922 1.092898 2.720558 4.947628 6.000424 11 12 13 14 15 11 H 0.000000 12 H 2.499141 0.000000 13 H 4.853127 2.533791 0.000000 14 H 5.941951 5.574290 4.985363 0.000000 15 S 4.965239 3.585903 2.562738 3.360242 0.000000 16 O 6.374844 4.929002 3.630939 4.477464 1.729054 17 O 5.494614 3.805804 2.755746 5.081387 1.744327 18 H 6.023223 4.929060 3.656380 1.785065 2.665389 19 H 5.546265 3.704216 1.789052 3.747366 2.540983 16 17 18 19 16 O 0.000000 17 O 1.455983 0.000000 18 H 3.833984 4.287131 0.000000 19 H 3.774006 3.569341 2.134887 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476139 -0.265808 0.782179 2 6 0 0.951745 1.024186 0.275111 3 6 0 2.155724 1.002821 -0.551870 4 6 0 2.825931 -0.149828 -0.791425 5 6 0 2.361028 -1.410955 -0.252098 6 6 0 1.232882 -1.464824 0.500918 7 6 0 -0.751581 -0.275525 1.550454 8 6 0 0.186904 2.145521 0.426639 9 1 0 2.499620 1.957187 -0.949493 10 1 0 3.734165 -0.164001 -1.394529 11 1 0 2.945801 -2.303444 -0.468565 12 1 0 0.870071 -2.403820 0.919592 13 1 0 -1.140484 -1.229932 1.919466 14 1 0 0.388380 3.049349 -0.130941 15 16 0 -1.349362 0.174530 -0.213955 16 8 0 -2.922676 0.143249 -0.930426 17 8 0 -2.428757 -1.162089 -0.515670 18 1 0 -0.563979 2.304688 1.182432 19 1 0 -0.964947 0.514701 2.274639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8467278 0.7577138 0.6603403 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 337.9493369461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010779 0.002203 0.002248 Ang= 1.29 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) = 0.142204209721 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0042 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 0.000176649 -0.000190402 0.000019758 2 6 0.000231038 0.000754459 0.000529415 3 6 0.000106070 -0.000002028 -0.000061914 4 6 -0.000037064 0.000123597 -0.000001541 5 6 -0.000131714 -0.000141121 0.000114209 6 6 0.000264438 -0.000122929 -0.000132523 7 6 0.000422559 -0.000497475 0.001403502 8 6 0.000322042 -0.000207445 -0.000045813 9 1 0.000018464 -0.000007107 0.000029971 10 1 -0.000000757 -0.000002618 -0.000000404 11 1 -0.000003097 0.000003255 0.000004862 12 1 -0.000013676 -0.000003917 -0.000004296 13 1 -0.000117102 -0.000049038 0.000041834 14 1 0.000016192 -0.000005477 0.000025705 15 16 -0.001599582 0.000554118 -0.002308315 16 8 0.000553796 -0.001213877 0.000277821 17 8 -0.000557152 0.001033092 -0.000109164 18 1 -0.000054211 -0.000053236 -0.000040757 19 1 0.000403105 0.000028148 0.000257650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308315 RMS 0.000519760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487734 RMS 0.000302529 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02056 -0.00122 0.00351 0.00634 0.00668 Eigenvalues --- 0.01019 0.01066 0.01650 0.01744 0.01896 Eigenvalues --- 0.01992 0.02096 0.02217 0.02373 0.02669 Eigenvalues --- 0.02787 0.02856 0.03185 0.04156 0.04319 Eigenvalues --- 0.06709 0.07929 0.08576 0.09619 0.10374 Eigenvalues --- 0.10917 0.11008 0.11065 0.11396 0.11637 Eigenvalues --- 0.12467 0.14724 0.18773 0.21665 0.23661 Eigenvalues --- 0.25810 0.25952 0.26540 0.26644 0.27543 Eigenvalues --- 0.27702 0.27915 0.28518 0.37545 0.38852 Eigenvalues --- 0.40943 0.56421 0.64460 0.68479 0.71610 Eigenvalues --- 1.00107 Eigenvectors required to have negative eigenvalues: R7 D27 D23 A9 D25 1 0.34809 -0.33461 -0.31276 0.24238 -0.23960 D12 D20 D21 D11 D32 1 0.23419 0.21283 0.20411 0.18599 0.16340 RFO step: Lambda0=2.612281192D-05 Lambda=-1.30830650D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.04056679 RMS(Int)= 0.02499553 Iteration 2 RMS(Cart)= 0.01618158 RMS(Int)= 0.00542498 Iteration 3 RMS(Cart)= 0.00061943 RMS(Int)= 0.00540346 Iteration 4 RMS(Cart)= 0.00000689 RMS(Int)= 0.00540345 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00540345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76921 0.00014 0.00000 -0.01349 -0.01514 2.75407 R2 2.73156 0.00016 0.00000 -0.00518 -0.00507 2.72649 R3 2.73693 0.00013 0.00000 0.02391 0.02450 2.76143 R4 4.01700 0.00062 0.00000 0.02622 0.02423 4.04124 R5 2.76050 0.00005 0.00000 -0.00259 -0.00357 2.75693 R6 2.58094 -0.00038 0.00000 -0.00303 -0.00303 2.57791 R7 4.72666 0.00070 0.00000 0.08198 0.08207 4.80872 R8 2.55998 -0.00001 0.00000 0.00232 0.00223 2.56221 R9 2.05901 -0.00001 0.00000 -0.00092 -0.00092 2.05808 R10 2.73681 0.00017 0.00000 0.00507 0.00596 2.74277 R11 2.06043 0.00000 0.00000 -0.00003 -0.00003 2.06040 R12 2.56519 -0.00014 0.00000 0.00368 0.00468 2.56987 R13 2.05742 -0.00001 0.00000 -0.00148 -0.00148 2.05594 R14 2.06026 0.00001 0.00000 -0.00068 -0.00068 2.05958 R15 2.06863 0.00008 0.00000 -0.00080 -0.00080 2.06783 R16 3.62169 0.00149 0.00000 0.02886 0.03109 3.65278 R17 2.06528 0.00015 0.00000 0.00421 0.00421 2.06948 R18 2.04265 -0.00001 0.00000 -0.00135 -0.00135 2.04130 R19 2.03563 0.00001 0.00000 -0.00173 -0.00173 2.03390 R20 3.26744 -0.00060 0.00000 -0.01142 -0.01142 3.25602 R21 3.29630 -0.00044 0.00000 0.00312 0.00312 3.29942 A1 2.08629 0.00004 0.00000 0.00757 0.00499 2.09128 A2 2.05396 -0.00006 0.00000 -0.02017 -0.01826 2.03570 A3 2.14294 0.00002 0.00000 0.01269 0.01284 2.15578 A4 2.12967 -0.00030 0.00000 -0.01439 -0.01598 2.11370 A5 2.03814 -0.00001 0.00000 0.00578 0.01008 2.04822 A6 2.09741 0.00001 0.00000 -0.01497 -0.01989 2.07751 A7 2.13693 0.00001 0.00000 0.00720 0.00791 2.14484 A8 2.26867 -0.00025 0.00000 0.01850 0.01884 2.28751 A9 1.35451 0.00018 0.00000 -0.01785 -0.01920 1.33531 A10 2.11801 -0.00006 0.00000 -0.00815 -0.01041 2.10760 A11 2.04196 0.00003 0.00000 0.00399 0.00513 2.04709 A12 2.12303 0.00003 0.00000 0.00414 0.00525 2.12828 A13 2.11327 0.00006 0.00000 0.00266 0.00228 2.11555 A14 2.11880 -0.00003 0.00000 -0.00122 -0.00104 2.11776 A15 2.05112 -0.00003 0.00000 -0.00145 -0.00126 2.04986 A16 2.10357 0.00004 0.00000 0.00021 0.00099 2.10455 A17 2.05711 -0.00002 0.00000 -0.00050 -0.00089 2.05621 A18 2.12251 -0.00002 0.00000 0.00028 -0.00011 2.12239 A19 2.10611 -0.00007 0.00000 -0.00744 -0.00743 2.09868 A20 2.05497 0.00003 0.00000 0.00355 0.00354 2.05851 A21 2.12207 0.00004 0.00000 0.00387 0.00387 2.12594 A22 2.07810 0.00000 0.00000 -0.00840 -0.01488 2.06322 A23 2.10847 0.00001 0.00000 -0.01720 -0.01061 2.09786 A24 1.98698 -0.00015 0.00000 -0.03341 -0.03372 1.95325 A25 1.91525 -0.00006 0.00000 0.01045 0.01020 1.92545 A26 1.95989 0.00044 0.00000 0.05245 0.05377 2.01366 A27 2.12340 0.00002 0.00000 -0.00021 -0.00024 2.12315 A28 2.20126 -0.00004 0.00000 0.00259 0.00256 2.20382 A29 1.94797 0.00002 0.00000 -0.00425 -0.00428 1.94369 A30 2.04175 0.00069 0.00000 -0.02034 -0.02110 2.02065 A31 1.17321 -0.00028 0.00000 -0.02648 -0.02591 1.14730 A32 2.74997 0.00074 0.00000 0.08067 0.04931 2.79927 A33 2.61278 0.00062 0.00000 -0.01934 -0.02289 2.58989 A34 2.29302 -0.00039 0.00000 -0.13942 -0.12924 2.16378 A35 1.74397 0.00070 0.00000 -0.01123 -0.01080 1.73317 A36 0.86505 -0.00126 0.00000 0.02245 0.02487 0.88992 A37 2.90680 -0.00058 0.00000 0.00211 0.00377 2.91057 A38 3.09589 -0.00047 0.00000 -0.20608 -0.18097 2.91491 D1 0.04803 -0.00002 0.00000 -0.01294 -0.01282 0.03521 D2 3.03667 0.00001 0.00000 -0.02639 -0.02489 3.01178 D3 -3.09094 -0.00023 0.00000 -0.04753 -0.04591 -3.13685 D4 -0.10230 -0.00020 0.00000 -0.06098 -0.05797 -0.16028 D5 -0.02595 0.00000 0.00000 0.00129 0.00127 -0.02468 D6 3.10754 -0.00001 0.00000 -0.00244 -0.00197 3.10557 D7 3.11288 0.00022 0.00000 0.03767 0.03670 -3.13361 D8 -0.03682 0.00021 0.00000 0.03395 0.03346 -0.00336 D9 1.81322 -0.00011 0.00000 0.03698 0.03541 1.84863 D10 -1.33648 -0.00013 0.00000 0.03325 0.03217 -1.30431 D11 3.11589 0.00013 0.00000 0.01773 0.01730 3.13319 D12 -0.69988 0.00002 0.00000 -0.00329 -0.00328 -0.70316 D13 -0.02299 -0.00009 0.00000 -0.01806 -0.01711 -0.04010 D14 2.44443 -0.00019 0.00000 -0.03907 -0.03770 2.40673 D15 0.68336 0.00011 0.00000 0.01227 0.01154 0.69489 D16 -0.04407 0.00003 0.00000 0.01609 0.01605 -0.02803 D17 3.11802 0.00002 0.00000 0.01710 0.01753 3.13555 D18 -3.02896 -0.00001 0.00000 0.03198 0.03123 -2.99773 D19 0.13314 -0.00002 0.00000 0.03299 0.03272 0.16585 D20 -1.25566 0.00007 0.00000 0.02675 0.02490 -1.23076 D21 1.90643 0.00006 0.00000 0.02775 0.02639 1.93282 D22 -2.88230 -0.00010 0.00000 -0.00319 -0.00446 -2.88676 D23 0.42832 -0.00013 0.00000 0.01216 0.01089 0.43921 D24 0.09742 -0.00007 0.00000 -0.01772 -0.01722 0.08020 D25 -2.87515 -0.00009 0.00000 -0.00237 -0.00188 -2.87703 D26 -2.16774 0.00011 0.00000 -0.03035 -0.02958 -2.19732 D27 1.14287 0.00009 0.00000 -0.01500 -0.01423 1.12864 D28 2.37632 0.00022 0.00000 0.02090 0.02511 2.40143 D29 -1.29789 -0.00010 0.00000 -0.40721 -0.41725 -1.71514 D30 1.16124 -0.00015 0.00000 0.07778 0.07450 1.23574 D31 -1.77457 0.00032 0.00000 0.02022 0.02413 -1.75045 D32 0.83440 0.00000 0.00000 -0.40788 -0.41823 0.41617 D33 -2.98965 -0.00005 0.00000 0.07711 0.07351 -2.91614 D34 0.01683 -0.00001 0.00000 -0.00692 -0.00717 0.00966 D35 -3.12315 -0.00001 0.00000 -0.00226 -0.00214 -3.12530 D36 3.13697 0.00000 0.00000 -0.00798 -0.00874 3.12823 D37 -0.00302 0.00000 0.00000 -0.00332 -0.00371 -0.00673 D38 0.00796 -0.00001 0.00000 -0.00608 -0.00571 0.00225 D39 -3.13045 0.00001 0.00000 -0.00130 -0.00124 -3.13169 D40 -3.13518 -0.00001 0.00000 -0.01056 -0.01055 3.13745 D41 0.00960 0.00001 0.00000 -0.00578 -0.00609 0.00352 D42 -0.00296 0.00002 0.00000 0.00857 0.00838 0.00542 D43 -3.13614 0.00003 0.00000 0.01245 0.01175 -3.12439 D44 3.13532 0.00000 0.00000 0.00361 0.00374 3.13906 D45 0.00214 0.00001 0.00000 0.00748 0.00711 0.00925 D46 -2.57968 -0.00005 0.00000 -0.00470 0.00417 -2.57551 D47 0.82318 -0.00048 0.00000 0.10442 0.08453 0.90772 D48 0.06114 0.00038 0.00000 -0.01017 -0.00501 0.05613 D49 1.51369 -0.00022 0.00000 -0.03542 -0.02666 1.48703 D50 -1.36663 -0.00064 0.00000 0.07370 0.05371 -1.31292 D51 -2.12868 0.00021 0.00000 -0.04090 -0.03583 -2.16451 Item Value Threshold Converged? Maximum Force 0.001488 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.337186 0.001800 NO RMS Displacement 0.052617 0.001200 NO Predicted change in Energy=-6.008111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561193 -0.445815 0.642559 2 6 0 0.886295 0.968097 0.504156 3 6 0 2.035985 1.313569 -0.324855 4 6 0 2.784160 0.346330 -0.910560 5 6 0 2.461428 -1.058841 -0.743435 6 6 0 1.392944 -1.438825 0.007117 7 6 0 -0.596826 -0.773725 1.471308 8 6 0 0.009194 1.898675 0.979210 9 1 0 2.274502 2.370781 -0.432242 10 1 0 3.654150 0.593189 -1.519631 11 1 0 3.104599 -1.788797 -1.230409 12 1 0 1.141717 -2.488441 0.158895 13 1 0 -0.868952 -1.827334 1.586348 14 1 0 0.082639 2.940176 0.702202 15 16 0 -1.388745 0.007416 -0.109530 16 8 0 -3.068167 -0.074162 -0.485905 17 8 0 -2.326646 -1.358595 -0.659802 18 1 0 -0.710938 1.751907 1.765514 19 1 0 -0.778004 -0.230069 2.404533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457393 0.000000 3 C 2.491252 1.458903 0.000000 4 C 2.825112 2.447429 1.355864 0.000000 5 C 2.430570 2.854120 2.446332 1.451410 0.000000 6 C 1.442797 2.509385 2.845941 2.442211 1.359917 7 C 1.461287 2.483742 3.809816 4.284728 3.786727 8 C 2.432010 1.364169 2.480084 3.698843 4.210446 9 H 3.467540 2.184372 1.089091 2.141714 3.448780 10 H 3.914201 3.449245 2.136561 1.090315 2.180428 11 H 3.432277 3.940819 3.403915 2.182602 1.087956 12 H 2.177902 3.483116 3.935608 3.446343 2.144667 13 H 2.201056 3.473682 4.685790 4.929969 4.136412 14 H 3.420162 2.138734 2.741579 4.077653 4.872436 15 S 2.138531 2.544666 3.671672 4.262588 4.045068 16 O 3.818876 4.207648 5.291891 5.882762 5.622485 17 O 3.296805 4.134160 5.126909 5.393514 4.798177 18 H 2.776568 2.180948 3.479565 4.620902 4.925346 19 H 2.223635 2.795877 4.213184 4.900112 4.592438 6 7 8 9 10 6 C 0.000000 7 C 2.558397 0.000000 8 C 3.741474 2.784088 0.000000 9 H 3.934879 4.664327 2.710480 0.000000 10 H 3.401924 5.374473 4.608058 2.499135 0.000000 11 H 2.140962 4.693634 5.297301 4.316042 2.461607 12 H 1.089883 2.772221 4.604597 5.024409 4.315809 13 H 2.785872 1.094248 3.875939 5.619624 5.997040 14 H 4.623385 3.853085 1.080209 2.532871 4.816698 15 S 3.137357 1.932969 2.591611 4.371386 5.268994 16 O 4.691150 3.229179 3.938121 5.875776 6.833995 17 O 3.779757 2.806417 4.330394 5.927106 6.349699 18 H 4.207024 2.545270 1.076293 3.758456 5.584693 19 H 3.452783 1.095124 2.680071 4.912179 5.976689 11 12 13 14 15 11 H 0.000000 12 H 2.504511 0.000000 13 H 4.870802 2.552934 0.000000 14 H 5.935521 5.557581 4.941295 0.000000 15 S 4.967182 3.564350 2.551960 3.380084 0.000000 16 O 6.449597 4.895675 3.493479 4.519449 1.723012 17 O 5.478055 3.738497 2.718415 5.112645 1.745979 18 H 6.005869 4.898378 3.587204 1.781118 2.649238 19 H 5.542297 3.718664 1.796929 3.699877 2.598061 16 17 18 19 16 O 0.000000 17 O 1.493272 0.000000 18 H 3.736301 4.262381 0.000000 19 H 3.691042 3.614140 2.083524 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470458 -0.248610 0.752026 2 6 0 0.981324 1.022724 0.255316 3 6 0 2.215442 0.991538 -0.522103 4 6 0 2.869383 -0.176353 -0.738341 5 6 0 2.360175 -1.431301 -0.216417 6 6 0 1.206960 -1.464135 0.503577 7 6 0 -0.769647 -0.199920 1.523471 8 6 0 0.202035 2.137140 0.363675 9 1 0 2.593149 1.941488 -0.897670 10 1 0 3.800256 -0.208527 -1.305111 11 1 0 2.934254 -2.333890 -0.414953 12 1 0 0.814855 -2.392680 0.918188 13 1 0 -1.180643 -1.140722 1.902090 14 1 0 0.424990 3.040246 -0.185455 15 16 0 -1.354644 0.168207 -0.281696 16 8 0 -3.003788 0.156736 -0.780658 17 8 0 -2.422746 -1.193036 -0.515392 18 1 0 -0.578859 2.300234 1.086179 19 1 0 -0.938203 0.606434 2.245051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8957030 0.7495398 0.6473378 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 337.6174237640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009373 0.000802 0.003015 Ang= 1.13 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) = 0.143959697394 A.U. after 18 cycles NFock= 17 Conv=0.95D-08 -V/T= 1.0042 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 -0.004431411 -0.003894226 0.002452169 2 6 -0.000710523 0.000799197 -0.001979412 3 6 0.000502158 -0.001830320 -0.000322304 4 6 -0.000408743 -0.002240067 0.000448133 5 6 -0.000689394 0.002039621 0.000492106 6 6 0.001605769 0.001132074 -0.000057034 7 6 0.001798094 -0.001313775 -0.010389015 8 6 -0.001946417 0.004462691 0.000366921 9 1 -0.000097911 -0.000277781 -0.000125157 10 1 -0.000140435 -0.000187414 0.000022827 11 1 -0.000051379 0.000078656 -0.000037131 12 1 0.000127603 0.000103832 -0.000312835 13 1 -0.000291210 -0.000376322 0.001241848 14 1 -0.000117399 0.000228491 -0.000238644 15 16 0.003489503 -0.000628328 0.011052535 16 8 0.010917004 -0.017048683 -0.003739290 17 8 -0.008456843 0.018136266 0.003709963 18 1 0.000008285 0.000535115 0.000421646 19 1 -0.001106752 0.000280972 -0.003007326 ------------------------------------------------------------------- Cartesian Forces: Max 0.018136266 RMS 0.004561842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018468683 RMS 0.003648927 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02130 -0.00295 0.00391 0.00631 0.00671 Eigenvalues --- 0.01018 0.01104 0.01661 0.01743 0.01894 Eigenvalues --- 0.01992 0.02099 0.02224 0.02375 0.02712 Eigenvalues --- 0.02827 0.02976 0.03229 0.04198 0.04362 Eigenvalues --- 0.07295 0.07877 0.08574 0.09620 0.10374 Eigenvalues --- 0.10917 0.11003 0.11065 0.11377 0.11639 Eigenvalues --- 0.12421 0.14724 0.18696 0.21663 0.23583 Eigenvalues --- 0.25817 0.25953 0.26540 0.26640 0.27543 Eigenvalues --- 0.27703 0.27915 0.28451 0.37518 0.38852 Eigenvalues --- 0.40909 0.56339 0.64459 0.68520 0.71595 Eigenvalues --- 0.99304 Eigenvectors required to have negative eigenvalues: R7 D27 D23 D32 A9 1 -0.32335 0.31469 0.30896 -0.25723 -0.23604 D25 D12 D20 D21 D11 1 0.23305 -0.22699 -0.19990 -0.19060 -0.16859 RFO step: Lambda0=2.646784413D-04 Lambda=-5.79221171D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.06542104 RMS(Int)= 0.00699097 Iteration 2 RMS(Cart)= 0.00570941 RMS(Int)= 0.00217922 Iteration 3 RMS(Cart)= 0.00007696 RMS(Int)= 0.00217734 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00217734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75407 0.00184 0.00000 0.01473 0.01704 2.77112 R2 2.72649 -0.00062 0.00000 0.00404 0.00458 2.73107 R3 2.76143 -0.00405 0.00000 0.02300 0.02408 2.78551 R4 4.04124 -0.00169 0.00000 -0.08664 -0.08692 3.95432 R5 2.75693 -0.00008 0.00000 0.00764 0.00686 2.76379 R6 2.57791 0.00508 0.00000 -0.00840 -0.00840 2.56951 R7 4.80872 -0.00214 0.00000 0.07199 0.06948 4.87820 R8 2.56221 0.00000 0.00000 -0.00496 -0.00550 2.55672 R9 2.05808 -0.00028 0.00000 0.00067 0.00067 2.05875 R10 2.74277 -0.00237 0.00000 -0.00751 -0.00729 2.73548 R11 2.06040 -0.00017 0.00000 -0.00017 -0.00017 2.06023 R12 2.56987 -0.00145 0.00000 -0.00317 -0.00241 2.56746 R13 2.05594 -0.00007 0.00000 -0.00098 -0.00098 2.05496 R14 2.05958 -0.00017 0.00000 0.00046 0.00046 2.06005 R15 2.06783 0.00057 0.00000 0.00945 0.00945 2.07728 R16 3.65278 -0.00654 0.00000 -0.14526 -0.14429 3.50849 R17 2.06948 -0.00224 0.00000 -0.00229 -0.00229 2.06719 R18 2.04130 0.00027 0.00000 -0.00019 -0.00019 2.04111 R19 2.03390 0.00023 0.00000 -0.00301 -0.00301 2.03088 R20 3.25602 -0.00902 0.00000 -0.00382 -0.00382 3.25220 R21 3.29942 -0.01082 0.00000 -0.00003 -0.00003 3.29939 A1 2.09128 0.00016 0.00000 -0.00442 -0.00958 2.08170 A2 2.03570 0.00033 0.00000 0.03166 0.03241 2.06811 A3 2.15578 -0.00047 0.00000 -0.02999 -0.02988 2.12590 A4 2.11370 0.00199 0.00000 0.06029 0.05992 2.17361 A5 2.04822 -0.00114 0.00000 -0.01713 -0.01360 2.03463 A6 2.07751 0.00184 0.00000 0.03620 0.03449 2.11200 A7 2.14484 -0.00072 0.00000 -0.01738 -0.01919 2.12564 A8 2.28751 0.00062 0.00000 0.03603 0.03484 2.32234 A9 1.33531 0.00062 0.00000 0.05034 0.05038 1.38569 A10 2.10760 0.00001 0.00000 0.01610 0.01450 2.12210 A11 2.04709 0.00006 0.00000 -0.00837 -0.00758 2.03951 A12 2.12828 -0.00007 0.00000 -0.00784 -0.00705 2.12122 A13 2.11555 0.00048 0.00000 -0.00246 -0.00304 2.11251 A14 2.11776 -0.00008 0.00000 0.00093 0.00122 2.11898 A15 2.04986 -0.00040 0.00000 0.00151 0.00181 2.05166 A16 2.10455 0.00054 0.00000 -0.00549 -0.00471 2.09985 A17 2.05621 -0.00032 0.00000 0.00282 0.00243 2.05864 A18 2.12239 -0.00023 0.00000 0.00265 0.00226 2.12465 A19 2.09868 -0.00006 0.00000 0.01151 0.01253 2.11122 A20 2.05851 0.00029 0.00000 -0.00397 -0.00451 2.05400 A21 2.12594 -0.00022 0.00000 -0.00742 -0.00797 2.11797 A22 2.06322 -0.00011 0.00000 -0.01755 -0.01820 2.04503 A23 2.09786 -0.00034 0.00000 0.00078 0.00136 2.09923 A24 1.95325 0.00128 0.00000 0.06120 0.06271 2.01596 A25 1.92545 0.00043 0.00000 -0.01533 -0.01600 1.90945 A26 2.01366 -0.00325 0.00000 -0.01722 -0.01768 1.99598 A27 2.12315 -0.00031 0.00000 0.00092 0.00078 2.12393 A28 2.20382 0.00062 0.00000 0.00645 0.00631 2.21013 A29 1.94369 -0.00032 0.00000 -0.00286 -0.00300 1.94069 A30 2.02065 0.00900 0.00000 -0.02635 -0.02550 1.99515 A31 1.14730 0.00071 0.00000 0.02319 0.02434 1.17164 A32 2.79927 0.00828 0.00000 0.07225 0.06622 2.86549 A33 2.58989 0.01016 0.00000 -0.01954 -0.02001 2.56988 A34 2.16378 -0.00285 0.00000 -0.11500 -0.10614 2.05764 A35 1.73317 0.00424 0.00000 -0.06170 -0.06211 1.67105 A36 0.88992 -0.01847 0.00000 -0.04031 -0.04289 0.84703 A37 2.91057 -0.00947 0.00000 -0.06666 -0.06839 2.84218 A38 2.91491 -0.00131 0.00000 -0.07825 -0.06313 2.85179 D1 0.03521 0.00071 0.00000 0.07017 0.06962 0.10483 D2 3.01178 0.00051 0.00000 0.07939 0.07917 3.09095 D3 -3.13685 0.00126 0.00000 -0.02745 -0.02859 3.11774 D4 -0.16028 0.00107 0.00000 -0.01823 -0.01904 -0.17932 D5 -0.02468 -0.00043 0.00000 -0.06045 -0.06032 -0.08500 D6 3.10557 -0.00009 0.00000 -0.04827 -0.04775 3.05782 D7 -3.13361 -0.00104 0.00000 0.04305 0.04011 -3.09350 D8 -0.00336 -0.00070 0.00000 0.05523 0.05268 0.04932 D9 1.84863 0.00020 0.00000 0.06580 0.06661 1.91523 D10 -1.30431 0.00054 0.00000 0.07798 0.07918 -1.22513 D11 3.13319 0.00009 0.00000 0.10532 0.10414 -3.04585 D12 -0.70316 0.00023 0.00000 0.04979 0.04947 -0.65369 D13 -0.04010 0.00068 0.00000 0.00428 0.00375 -0.03635 D14 2.40673 0.00082 0.00000 -0.05125 -0.05093 2.35580 D15 0.69489 0.00299 0.00000 -0.02042 -0.02376 0.67114 D16 -0.02803 -0.00055 0.00000 -0.04005 -0.04033 -0.06835 D17 3.13555 -0.00036 0.00000 -0.03435 -0.03426 3.10130 D18 -2.99773 -0.00060 0.00000 -0.05509 -0.05544 -3.05317 D19 0.16585 -0.00041 0.00000 -0.04940 -0.04937 0.11648 D20 -1.23076 0.00016 0.00000 0.03605 0.03512 -1.19564 D21 1.93282 0.00035 0.00000 0.04175 0.04119 1.97401 D22 -2.88676 0.00062 0.00000 -0.02710 -0.02823 -2.91498 D23 0.43921 0.00071 0.00000 -0.05967 -0.06080 0.37840 D24 0.08020 0.00039 0.00000 -0.01692 -0.01724 0.06296 D25 -2.87703 0.00048 0.00000 -0.04948 -0.04982 -2.92684 D26 -2.19732 -0.00059 0.00000 -0.08904 -0.08758 -2.28489 D27 1.12864 -0.00050 0.00000 -0.12161 -0.12015 1.00849 D28 2.40143 -0.00336 0.00000 -0.07365 -0.07287 2.32857 D29 -1.71514 0.00075 0.00000 -0.28049 -0.28545 -2.00058 D30 1.23574 -0.00221 0.00000 -0.00368 -0.00579 1.22995 D31 -1.75045 -0.00362 0.00000 -0.04345 -0.04070 -1.79114 D32 0.41617 0.00048 0.00000 -0.25029 -0.25328 0.16289 D33 -2.91614 -0.00248 0.00000 0.02651 0.02638 -2.88977 D34 0.00966 0.00011 0.00000 -0.00185 -0.00176 0.00790 D35 -3.12530 0.00013 0.00000 0.00126 0.00151 -3.12378 D36 3.12823 -0.00008 0.00000 -0.00780 -0.00810 3.12012 D37 -0.00673 -0.00007 0.00000 -0.00469 -0.00483 -0.01156 D38 0.00225 0.00022 0.00000 0.01461 0.01500 0.01725 D39 -3.13169 -0.00002 0.00000 0.01731 0.01735 -3.11434 D40 3.13745 0.00021 0.00000 0.01162 0.01185 -3.13388 D41 0.00352 -0.00004 0.00000 0.01432 0.01420 0.01772 D42 0.00542 -0.00005 0.00000 0.01723 0.01703 0.02245 D43 -3.12439 -0.00041 0.00000 0.00455 0.00397 -3.12042 D44 3.13906 0.00021 0.00000 0.01443 0.01459 -3.12954 D45 0.00925 -0.00015 0.00000 0.00174 0.00152 0.01078 D46 -2.57551 -0.00039 0.00000 0.03764 0.03830 -2.53722 D47 0.90772 -0.01033 0.00000 -0.01214 -0.01322 0.89450 D48 0.05613 0.00873 0.00000 0.04232 0.04269 0.09882 D49 1.48703 0.00067 0.00000 0.01892 0.01926 1.50630 D50 -1.31292 -0.00927 0.00000 -0.03087 -0.03225 -1.34518 D51 -2.16451 0.00979 0.00000 0.02360 0.02365 -2.14086 Item Value Threshold Converged? Maximum Force 0.018469 0.000450 NO RMS Force 0.003649 0.000300 NO Maximum Displacement 0.303253 0.001800 NO RMS Displacement 0.070234 0.001200 NO Predicted change in Energy=-3.559530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507259 -0.421251 0.569508 2 6 0 0.877933 0.994963 0.484073 3 6 0 2.054989 1.315717 -0.322565 4 6 0 2.809007 0.347497 -0.892212 5 6 0 2.472606 -1.051346 -0.732569 6 6 0 1.375004 -1.415613 -0.019492 7 6 0 -0.654220 -0.795511 1.396345 8 6 0 0.059609 1.964026 0.974090 9 1 0 2.311823 2.369875 -0.420934 10 1 0 3.695265 0.589201 -1.479342 11 1 0 3.127842 -1.788627 -1.190392 12 1 0 1.116767 -2.464409 0.127888 13 1 0 -0.857315 -1.868715 1.520164 14 1 0 0.212328 3.007408 0.740295 15 16 0 -1.433768 -0.000525 -0.089360 16 8 0 -3.120892 -0.234637 -0.335555 17 8 0 -2.346530 -1.405492 -0.580599 18 1 0 -0.707753 1.840456 1.716290 19 1 0 -0.849425 -0.277483 2.339841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466411 0.000000 3 C 2.491650 1.462535 0.000000 4 C 2.832957 2.458133 1.352956 0.000000 5 C 2.440290 2.865411 2.438339 1.447554 0.000000 6 C 1.445218 2.512276 2.830971 2.434453 1.358640 7 C 1.474030 2.526961 3.840801 4.305567 3.791408 8 C 2.460412 1.359726 2.466406 3.695327 4.222288 9 H 3.468114 2.182994 1.089444 2.135253 3.439145 10 H 3.922013 3.457890 2.134588 1.090228 2.178063 11 H 3.440119 3.951493 3.397218 2.180274 1.087437 12 H 2.177389 3.485852 3.920781 3.436728 2.139026 13 H 2.204758 3.505028 4.692310 4.916612 4.102594 14 H 3.445557 2.135092 2.717883 4.059919 4.873569 15 S 2.092536 2.581431 3.736081 4.332070 4.096060 16 O 3.743988 4.263134 5.403102 5.984350 5.666733 17 O 3.230416 4.158470 5.181209 5.454322 4.834521 18 H 2.811883 2.178903 3.473474 4.626101 4.947132 19 H 2.235025 2.836681 4.249978 4.921472 4.590693 6 7 8 9 10 6 C 0.000000 7 C 2.550857 0.000000 8 C 3.760243 2.881475 0.000000 9 H 3.920294 4.703147 2.680164 0.000000 10 H 3.396182 5.394908 4.596463 2.490972 0.000000 11 H 2.140698 4.688441 5.308620 4.307098 2.461610 12 H 1.090129 2.744194 4.630840 5.009957 4.307711 13 H 2.749380 1.099247 3.978548 5.637104 5.980332 14 H 4.635969 3.955187 1.080107 2.482495 4.785955 15 S 3.145879 1.856615 2.687111 4.445019 5.346664 16 O 4.659150 3.065702 4.082264 6.025377 6.960385 17 O 3.763610 2.672882 4.422693 5.998262 6.425716 18 H 4.237074 2.655853 1.074697 3.737092 5.582497 19 H 3.436549 1.093911 2.777765 4.962245 5.999292 11 12 13 14 15 11 H 0.000000 12 H 2.497792 0.000000 13 H 4.820270 2.488028 0.000000 14 H 5.935463 5.579770 5.052614 0.000000 15 S 5.021739 3.552907 2.532390 3.527836 0.000000 16 O 6.495561 4.810865 3.352266 4.772701 1.720990 17 O 5.521539 3.690215 2.616399 5.269365 1.745961 18 H 6.027507 4.937991 3.717362 1.777891 2.678934 19 H 5.528540 3.679849 1.789958 3.804784 2.513798 16 17 18 19 16 O 0.000000 17 O 1.424986 0.000000 18 H 3.786730 4.300868 0.000000 19 H 3.509864 3.470259 2.212363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421754 -0.248157 0.665837 2 6 0 1.015710 1.022803 0.238941 3 6 0 2.286540 0.942203 -0.480434 4 6 0 2.920294 -0.238111 -0.669393 5 6 0 2.357160 -1.475572 -0.172418 6 6 0 1.164856 -1.473529 0.478973 7 6 0 -0.843684 -0.214486 1.421017 8 6 0 0.324837 2.189204 0.344109 9 1 0 2.712518 1.880653 -0.833625 10 1 0 3.875650 -0.292772 -1.191795 11 1 0 2.921404 -2.391762 -0.329715 12 1 0 0.734606 -2.392552 0.877298 13 1 0 -1.221678 -1.170581 1.810050 14 1 0 0.656926 3.091732 -0.147613 15 16 0 -1.373164 0.210935 -0.306897 16 8 0 -3.052390 0.135318 -0.676073 17 8 0 -2.455170 -1.146056 -0.497207 18 1 0 -0.506707 2.385398 0.996042 19 1 0 -1.026414 0.574708 2.156153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534204 0.7412236 0.6295329 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 337.7211983057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.001854 0.003026 0.009837 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144296807772 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0042 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 -0.001046689 -0.000082067 0.002002832 2 6 -0.003186325 -0.001787468 -0.002373447 3 6 0.000399830 0.000976827 0.000539823 4 6 0.000763751 -0.000162363 -0.000413932 5 6 -0.001875016 -0.000997834 0.001075603 6 6 -0.000386576 0.000150087 -0.002049442 7 6 0.007106923 0.004040008 0.003515902 8 6 -0.000023635 0.000467393 0.001876379 9 1 -0.000153447 0.000033694 -0.000120693 10 1 0.000002883 -0.000071035 -0.000076193 11 1 0.000084747 -0.000150351 0.000125864 12 1 -0.000100634 -0.000045957 -0.000103468 13 1 -0.001678030 0.000941410 0.000002876 14 1 -0.000120033 0.000193940 -0.000136855 15 16 0.003085900 -0.002138626 0.001944490 16 8 -0.013621048 0.015353999 0.001209017 17 8 0.009274639 -0.015961816 -0.008337775 18 1 -0.000172124 -0.000459316 0.000012299 19 1 0.001644883 -0.000300524 0.001306719 ------------------------------------------------------------------- Cartesian Forces: Max 0.015961816 RMS 0.004143952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017970438 RMS 0.003562587 Search for a saddle point. Step number 12 out of a maximum of 114 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 --- -0.02819 -0.00767 0.00423 0.00643 0.00730 Eigenvalues --- 0.01016 0.01119 0.01656 0.01744 0.01887 Eigenvalues --- 0.02005 0.02101 0.02218 0.02458 0.02722 Eigenvalues --- 0.02827 0.03072 0.03434 0.04193 0.04481 Eigenvalues --- 0.07802 0.08549 0.08941 0.09713 0.10371 Eigenvalues --- 0.10915 0.11003 0.11062 0.11361 0.11650 Eigenvalues --- 0.12345 0.14722 0.18663 0.21662 0.23473 Eigenvalues --- 0.25829 0.25949 0.26540 0.26632 0.27543 Eigenvalues --- 0.27703 0.27915 0.28363 0.37476 0.38838 Eigenvalues --- 0.40847 0.56118 0.64446 0.68509 0.71561 Eigenvalues --- 1.01148 Eigenvectors required to have negative eigenvalues: D27 D23 R7 A9 D25 1 0.31612 0.30031 -0.29799 -0.23277 0.22501 D12 D11 D20 D30 D29 1 -0.21582 -0.21086 -0.18931 0.18710 0.18338 RFO step: Lambda0=7.147398180D-04 Lambda=-7.79848494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.05763960 RMS(Int)= 0.01550848 Iteration 2 RMS(Cart)= 0.01007540 RMS(Int)= 0.00215640 Iteration 3 RMS(Cart)= 0.00032837 RMS(Int)= 0.00214070 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00214070 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00214070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77112 -0.00148 0.00000 -0.02652 -0.02778 2.74334 R2 2.73107 -0.00050 0.00000 -0.01597 -0.01586 2.71521 R3 2.78551 -0.00447 0.00000 0.02523 0.02255 2.80806 R4 3.95432 -0.00054 0.00000 -0.06044 -0.05804 3.89628 R5 2.76379 0.00063 0.00000 -0.00867 -0.00828 2.75551 R6 2.56951 0.00097 0.00000 0.02258 0.02258 2.59209 R7 4.87820 -0.00116 0.00000 -0.16252 -0.16151 4.71669 R8 2.55672 0.00108 0.00000 0.00791 0.00779 2.56451 R9 2.05875 0.00001 0.00000 -0.00138 -0.00138 2.05738 R10 2.73548 0.00069 0.00000 -0.00387 -0.00437 2.73112 R11 2.06023 0.00003 0.00000 0.00011 0.00011 2.06034 R12 2.56746 -0.00195 0.00000 0.00323 0.00284 2.57030 R13 2.05496 0.00010 0.00000 -0.00060 -0.00060 2.05435 R14 2.06005 0.00005 0.00000 -0.00051 -0.00051 2.05953 R15 2.07728 -0.00061 0.00000 -0.00258 -0.00258 2.07470 R16 3.50849 0.00462 0.00000 -0.07198 -0.07253 3.43597 R17 2.06719 0.00069 0.00000 0.00482 0.00482 2.07202 R18 2.04111 0.00020 0.00000 -0.00116 -0.00116 2.03995 R19 2.03088 0.00018 0.00000 -0.00061 -0.00061 2.03027 R20 3.25220 0.01109 0.00000 -0.00371 -0.00371 3.24849 R21 3.29939 0.01034 0.00000 0.00072 0.00072 3.30011 A1 2.08170 0.00090 0.00000 0.01809 0.01892 2.10062 A2 2.06811 -0.00193 0.00000 -0.04728 -0.04802 2.02010 A3 2.12590 0.00101 0.00000 0.03082 0.03056 2.15646 A4 2.17361 -0.00295 0.00000 0.02685 0.02700 2.20061 A5 2.03463 -0.00030 0.00000 -0.00058 -0.00170 2.03292 A6 2.11200 -0.00005 0.00000 -0.02655 -0.02511 2.08690 A7 2.12564 0.00040 0.00000 0.02370 0.02308 2.14872 A8 2.32234 -0.00195 0.00000 0.00166 0.00123 2.32358 A9 1.38569 0.00116 0.00000 -0.05558 -0.05516 1.33053 A10 2.12210 -0.00048 0.00000 -0.00798 -0.00726 2.11483 A11 2.03951 0.00017 0.00000 0.00571 0.00535 2.04486 A12 2.12122 0.00032 0.00000 0.00227 0.00192 2.12315 A13 2.11251 -0.00022 0.00000 0.00277 0.00259 2.11510 A14 2.11898 0.00020 0.00000 -0.00294 -0.00286 2.11612 A15 2.05166 0.00003 0.00000 0.00023 0.00030 2.05197 A16 2.09985 0.00006 0.00000 -0.00157 -0.00203 2.09782 A17 2.05864 0.00008 0.00000 0.00243 0.00266 2.06130 A18 2.12465 -0.00014 0.00000 -0.00086 -0.00062 2.12403 A19 2.11122 0.00013 0.00000 -0.01097 -0.01083 2.10039 A20 2.05400 -0.00008 0.00000 0.00705 0.00698 2.06098 A21 2.11797 -0.00005 0.00000 0.00392 0.00385 2.12182 A22 2.04503 -0.00024 0.00000 -0.00896 -0.01132 2.03370 A23 2.09923 0.00072 0.00000 -0.00870 -0.00742 2.09180 A24 2.01596 -0.00244 0.00000 0.00308 0.00223 2.01819 A25 1.90945 -0.00046 0.00000 -0.01725 -0.01778 1.89167 A26 1.99598 0.00311 0.00000 0.05200 0.05173 2.04772 A27 2.12393 0.00037 0.00000 -0.00666 -0.00729 2.11664 A28 2.21013 -0.00060 0.00000 0.00030 -0.00032 2.20981 A29 1.94069 0.00024 0.00000 -0.00159 -0.00223 1.93846 A30 1.99515 -0.00865 0.00000 0.00161 0.00117 1.99632 A31 1.17164 -0.00259 0.00000 0.02292 0.02156 1.19320 A32 2.86549 -0.00853 0.00000 -0.04316 -0.04808 2.81741 A33 2.56988 -0.00944 0.00000 0.00118 -0.00233 2.56756 A34 2.05764 0.00425 0.00000 -0.09449 -0.10754 1.95010 A35 1.67105 -0.00164 0.00000 0.04562 0.04725 1.71830 A36 0.84703 0.01797 0.00000 0.03890 0.04386 0.89089 A37 2.84218 0.00932 0.00000 0.04051 0.04504 2.88721 A38 2.85179 0.00006 0.00000 -0.14519 -0.15093 2.70086 D1 0.10483 -0.00097 0.00000 0.00514 0.00500 0.10982 D2 3.09095 -0.00060 0.00000 -0.01681 -0.01685 3.07411 D3 3.11774 -0.00110 0.00000 0.02142 0.02022 3.13796 D4 -0.17932 -0.00074 0.00000 -0.00053 -0.00163 -0.18094 D5 -0.08500 0.00085 0.00000 0.00580 0.00580 -0.07921 D6 3.05782 0.00055 0.00000 0.00543 0.00524 3.06306 D7 -3.09350 0.00122 0.00000 -0.00504 -0.00462 -3.09812 D8 0.04932 0.00092 0.00000 -0.00541 -0.00518 0.04414 D9 1.91523 -0.00089 0.00000 -0.01711 -0.01646 1.89877 D10 -1.22513 -0.00119 0.00000 -0.01748 -0.01702 -1.24215 D11 -3.04585 0.00017 0.00000 -0.03240 -0.03167 -3.07752 D12 -0.65369 0.00001 0.00000 -0.08813 -0.08762 -0.74132 D13 -0.03635 0.00002 0.00000 -0.01688 -0.01707 -0.05343 D14 2.35580 -0.00015 0.00000 -0.07261 -0.07303 2.28278 D15 0.67114 -0.00343 0.00000 -0.06942 -0.06931 0.60183 D16 -0.06835 0.00049 0.00000 -0.01253 -0.01237 -0.08072 D17 3.10130 0.00016 0.00000 -0.01264 -0.01267 3.08863 D18 -3.05317 0.00017 0.00000 0.01445 0.01505 -3.03812 D19 0.11648 -0.00017 0.00000 0.01434 0.01475 0.13123 D20 -1.19564 0.00075 0.00000 -0.04830 -0.04813 -1.24376 D21 1.97401 0.00042 0.00000 -0.04842 -0.04843 1.92558 D22 -2.91498 -0.00061 0.00000 0.04164 0.04170 -2.87328 D23 0.37840 -0.00079 0.00000 0.11296 0.11295 0.49135 D24 0.06296 -0.00029 0.00000 0.01605 0.01573 0.07868 D25 -2.92684 -0.00048 0.00000 0.08737 0.08698 -2.83987 D26 -2.28489 0.00116 0.00000 0.04387 0.04423 -2.24066 D27 1.00849 0.00098 0.00000 0.11518 0.11548 1.12397 D28 2.32857 0.00213 0.00000 0.04343 0.04239 2.37096 D29 -2.00058 0.00058 0.00000 -0.27355 -0.27057 -2.27115 D30 1.22995 -0.00108 0.00000 -0.10225 -0.10177 1.12817 D31 -1.79114 0.00307 0.00000 0.02231 0.02155 -1.76959 D32 0.16289 0.00152 0.00000 -0.29467 -0.29141 -0.12851 D33 -2.88977 -0.00013 0.00000 -0.12337 -0.12261 -3.01238 D34 0.00790 0.00019 0.00000 0.01112 0.01115 0.01905 D35 -3.12378 -0.00017 0.00000 0.00290 0.00284 -3.12095 D36 3.12012 0.00054 0.00000 0.01128 0.01151 3.13164 D37 -0.01156 0.00018 0.00000 0.00307 0.00320 -0.00836 D38 0.01725 -0.00034 0.00000 -0.00029 -0.00045 0.01680 D39 -3.11434 -0.00023 0.00000 -0.00140 -0.00139 -3.11573 D40 -3.13388 0.00001 0.00000 0.00760 0.00755 -3.12633 D41 0.01772 0.00011 0.00000 0.00649 0.00660 0.02432 D42 0.02245 -0.00025 0.00000 -0.00894 -0.00882 0.01363 D43 -3.12042 0.00007 0.00000 -0.00856 -0.00824 -3.12866 D44 -3.12954 -0.00035 0.00000 -0.00777 -0.00781 -3.13735 D45 0.01078 -0.00004 0.00000 -0.00739 -0.00723 0.00354 D46 -2.53722 -0.00125 0.00000 -0.00458 -0.00253 -2.53975 D47 0.89450 0.00859 0.00000 0.06412 0.05646 0.95095 D48 0.09882 -0.01019 0.00000 -0.04729 -0.04349 0.05533 D49 1.50630 -0.00126 0.00000 -0.03252 -0.03036 1.47593 D50 -1.34518 0.00858 0.00000 0.03617 0.02862 -1.31655 D51 -2.14086 -0.01019 0.00000 -0.07524 -0.07132 -2.21218 Item Value Threshold Converged? Maximum Force 0.017970 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.324032 0.001800 NO RMS Displacement 0.059266 0.001200 NO Predicted change in Energy=-3.314933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525148 -0.436657 0.556687 2 6 0 0.871395 0.970657 0.472745 3 6 0 2.040265 1.305703 -0.332050 4 6 0 2.811632 0.337185 -0.887595 5 6 0 2.490504 -1.062171 -0.722030 6 6 0 1.388402 -1.432261 -0.016058 7 6 0 -0.665609 -0.760073 1.384688 8 6 0 -0.001957 1.912504 0.954067 9 1 0 2.280299 2.361679 -0.444306 10 1 0 3.696724 0.585878 -1.473672 11 1 0 3.156428 -1.796660 -1.168005 12 1 0 1.131706 -2.480946 0.132798 13 1 0 -0.902415 -1.824997 1.508018 14 1 0 0.099742 2.955457 0.694814 15 16 0 -1.375273 0.038278 -0.086704 16 8 0 -3.079888 -0.169949 -0.164085 17 8 0 -2.289031 -1.318088 -0.699101 18 1 0 -0.715418 1.779286 1.746218 19 1 0 -0.812127 -0.259289 2.349043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451712 0.000000 3 C 2.474116 1.458152 0.000000 4 C 2.812968 2.452822 1.357080 0.000000 5 C 2.426728 2.860313 2.441644 1.445244 0.000000 6 C 1.436827 2.506041 2.832176 2.432303 1.360144 7 C 1.485963 2.487861 3.812660 4.296330 3.806649 8 C 2.440146 1.371674 2.488569 3.713440 4.227334 9 H 3.451554 2.181957 1.088717 2.139486 3.441521 10 H 3.902157 3.452402 2.136658 1.090285 2.176234 11 H 3.427507 3.946072 3.401367 2.179635 1.087117 12 H 2.174100 3.478059 3.921769 3.435872 2.142426 13 H 2.206911 3.468987 4.674023 4.920177 4.131213 14 H 3.421475 2.141073 2.746228 4.088242 4.885133 15 S 2.061824 2.495963 3.651365 4.273283 4.069258 16 O 3.686045 4.161630 5.331203 5.957404 5.668918 17 O 3.205234 4.074293 5.075609 5.365838 4.786437 18 H 2.804353 2.189427 3.483858 4.632139 4.944094 19 H 2.243280 2.804908 4.215875 4.895226 4.580773 6 7 8 9 10 6 C 0.000000 7 C 2.575440 0.000000 8 C 3.749893 2.787210 0.000000 9 H 3.920824 4.665719 2.714019 0.000000 10 H 3.394978 5.386256 4.618885 2.493858 0.000000 11 H 2.141421 4.711552 5.313802 4.310816 2.462081 12 H 1.089858 2.785493 4.611082 5.010323 4.308767 13 H 2.779369 1.097884 3.884147 5.609768 5.987894 14 H 4.627965 3.855756 1.079493 2.530809 4.822398 15 S 3.131354 1.818236 2.545963 4.346180 5.286653 16 O 4.645531 2.928428 3.880790 5.934582 6.943253 17 O 3.742071 2.699825 4.289568 5.872340 6.328847 18 H 4.224419 2.565450 1.074373 3.756580 5.590967 19 H 3.436844 1.096463 2.705369 4.922944 5.971365 11 12 13 14 15 11 H 0.000000 12 H 2.501966 0.000000 13 H 4.861698 2.541485 0.000000 14 H 5.949458 5.561950 4.951601 0.000000 15 S 5.007247 3.560845 2.497704 3.361008 0.000000 16 O 6.522705 4.813145 3.205698 4.540475 1.719028 17 O 5.486522 3.707524 2.655378 5.090425 1.746342 18 H 6.022564 4.915747 3.616983 1.775757 2.612685 19 H 5.521102 3.691340 1.779583 3.728615 2.517646 16 17 18 19 16 O 0.000000 17 O 1.493292 0.000000 18 H 3.611024 4.248479 0.000000 19 H 3.386227 3.548729 2.128037 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426656 -0.263583 0.662599 2 6 0 0.952468 1.021200 0.237957 3 6 0 2.223057 0.999442 -0.477120 4 6 0 2.914984 -0.155881 -0.644848 5 6 0 2.407479 -1.411980 -0.141475 6 6 0 1.207548 -1.458301 0.497283 7 6 0 -0.866234 -0.222014 1.393896 8 6 0 0.163279 2.139352 0.329660 9 1 0 2.602596 1.951175 -0.845167 10 1 0 3.874328 -0.170427 -1.162698 11 1 0 3.014444 -2.302831 -0.282190 12 1 0 0.809096 -2.391000 0.896157 13 1 0 -1.244721 -1.179396 1.775360 14 1 0 0.418043 3.049423 -0.192040 15 16 0 -1.332176 0.182778 -0.316375 16 8 0 -3.035062 0.122226 -0.543467 17 8 0 -2.348238 -1.200242 -0.639768 18 1 0 -0.631012 2.307066 1.033401 19 1 0 -1.036974 0.546247 2.157345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9905765 0.7594067 0.6444093 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1845727050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.004409 0.003059 -0.014214 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144762336413 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 1.0043 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 0.001349654 -0.002441886 0.003464051 2 6 0.001213891 0.006461965 -0.001841036 3 6 0.000058347 0.000808766 0.000385016 4 6 -0.000099804 0.000064108 -0.000305451 5 6 -0.000085483 0.000162623 0.000020821 6 6 0.000307460 -0.001621236 -0.000488364 7 6 0.003995688 -0.006212185 0.007231703 8 6 0.001047822 -0.000596848 -0.001130566 9 1 0.000078120 -0.000000411 0.000070979 10 1 0.000095732 0.000021275 0.000126427 11 1 -0.000000389 -0.000091563 -0.000126608 12 1 -0.000021242 -0.000101651 0.000037624 13 1 -0.001374165 -0.001142711 0.001052487 14 1 -0.000533872 -0.000115871 -0.000752236 15 16 -0.007491258 0.002581536 -0.005268812 16 8 0.008852966 -0.013771910 -0.009233670 17 8 -0.009610543 0.015612292 0.005501532 18 1 0.000615619 0.000515521 0.000950140 19 1 0.001601456 -0.000131815 0.000305965 ------------------------------------------------------------------- Cartesian Forces: Max 0.015612292 RMS 0.004187659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018415169 RMS 0.003512226 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03125 -0.00353 0.00400 0.00642 0.00756 Eigenvalues --- 0.01015 0.01233 0.01632 0.01744 0.01905 Eigenvalues --- 0.02026 0.02115 0.02273 0.02606 0.02726 Eigenvalues --- 0.02832 0.03056 0.03405 0.04219 0.04476 Eigenvalues --- 0.08052 0.08538 0.08873 0.09864 0.10375 Eigenvalues --- 0.10915 0.11007 0.11063 0.11387 0.11721 Eigenvalues --- 0.12487 0.14724 0.18678 0.21659 0.23468 Eigenvalues --- 0.25832 0.25948 0.26540 0.26633 0.27542 Eigenvalues --- 0.27704 0.27915 0.28351 0.37457 0.38840 Eigenvalues --- 0.40815 0.56026 0.64440 0.68506 0.71543 Eigenvalues --- 1.01479 Eigenvectors required to have negative eigenvalues: D27 D23 R7 D25 A9 1 0.34216 0.32657 -0.30673 0.24427 -0.23801 D12 D11 D20 D21 R4 1 -0.22948 -0.21239 -0.20106 -0.19444 0.17432 RFO step: Lambda0=9.555095326D-05 Lambda=-3.92921317D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.03260216 RMS(Int)= 0.02078589 Iteration 2 RMS(Cart)= 0.00988884 RMS(Int)= 0.00357789 Iteration 3 RMS(Cart)= 0.00028373 RMS(Int)= 0.00357026 Iteration 4 RMS(Cart)= 0.00000262 RMS(Int)= 0.00357026 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00357026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74334 0.00337 0.00000 0.01278 0.01759 2.76093 R2 2.71521 0.00086 0.00000 0.00961 0.00935 2.72456 R3 2.80806 0.00109 0.00000 0.00303 0.00612 2.81419 R4 3.89628 0.00313 0.00000 0.05626 0.05250 3.94878 R5 2.75551 -0.00034 0.00000 0.00075 -0.00024 2.75526 R6 2.59209 -0.00118 0.00000 -0.01064 -0.01064 2.58145 R7 4.71669 0.00245 0.00000 0.06447 0.06168 4.77837 R8 2.56451 0.00066 0.00000 -0.00195 -0.00170 2.56281 R9 2.05738 0.00001 0.00000 0.00127 0.00127 2.05864 R10 2.73112 0.00117 0.00000 0.00348 0.00470 2.73582 R11 2.06034 0.00001 0.00000 0.00033 0.00033 2.06067 R12 2.57030 0.00054 0.00000 0.00112 0.00208 2.57238 R13 2.05435 0.00011 0.00000 -0.00022 -0.00022 2.05413 R14 2.05953 0.00011 0.00000 -0.00021 -0.00021 2.05932 R15 2.07470 0.00152 0.00000 0.00182 0.00182 2.07652 R16 3.43597 0.01015 0.00000 0.16523 0.16610 3.60207 R17 2.07202 -0.00001 0.00000 0.00045 0.00045 2.07247 R18 2.03995 0.00002 0.00000 -0.00064 -0.00064 2.03931 R19 2.03027 0.00023 0.00000 -0.00050 -0.00050 2.02977 R20 3.24849 -0.00669 0.00000 0.02010 0.02010 3.26859 R21 3.30011 -0.00903 0.00000 0.00788 0.00788 3.30798 A1 2.10062 0.00048 0.00000 -0.00314 -0.00537 2.09525 A2 2.02010 0.00175 0.00000 0.03254 0.03351 2.05361 A3 2.15646 -0.00225 0.00000 -0.03764 -0.03896 2.11750 A4 2.20061 -0.00106 0.00000 0.02632 0.02740 2.22801 A5 2.03292 0.00007 0.00000 -0.00533 -0.00308 2.02985 A6 2.08690 0.00053 0.00000 0.00012 -0.00267 2.08423 A7 2.14872 -0.00055 0.00000 0.00415 0.00483 2.15356 A8 2.32358 -0.00123 0.00000 -0.00600 -0.00544 2.31813 A9 1.33053 0.00100 0.00000 -0.00162 -0.00259 1.32794 A10 2.11483 -0.00069 0.00000 0.00473 0.00285 2.11769 A11 2.04486 0.00037 0.00000 -0.00245 -0.00150 2.04336 A12 2.12315 0.00032 0.00000 -0.00220 -0.00128 2.12186 A13 2.11510 0.00075 0.00000 0.00060 0.00099 2.11609 A14 2.11612 -0.00040 0.00000 -0.00092 -0.00111 2.11501 A15 2.05197 -0.00035 0.00000 0.00032 0.00012 2.05209 A16 2.09782 0.00065 0.00000 -0.00107 0.00008 2.09789 A17 2.06130 -0.00030 0.00000 0.00005 -0.00051 2.06079 A18 2.12403 -0.00035 0.00000 0.00100 0.00042 2.12445 A19 2.10039 -0.00123 0.00000 0.00072 0.00037 2.10075 A20 2.06098 0.00061 0.00000 -0.00198 -0.00180 2.05918 A21 2.12182 0.00062 0.00000 0.00125 0.00143 2.12325 A22 2.03370 0.00104 0.00000 0.00801 0.00889 2.04260 A23 2.09180 0.00004 0.00000 0.00414 0.00389 2.09570 A24 2.01819 0.00095 0.00000 -0.02039 -0.01988 1.99831 A25 1.89167 -0.00075 0.00000 0.01625 0.01565 1.90731 A26 2.04772 0.00067 0.00000 0.00488 0.00580 2.05352 A27 2.11664 -0.00016 0.00000 0.00311 0.00310 2.11975 A28 2.20981 0.00028 0.00000 -0.00329 -0.00329 2.20651 A29 1.93846 -0.00013 0.00000 -0.00042 -0.00043 1.93803 A30 1.99632 0.00938 0.00000 -0.05525 -0.05240 1.94392 A31 1.19320 0.00028 0.00000 -0.01422 -0.01125 1.18195 A32 2.81741 0.00894 0.00000 0.08197 0.06747 2.88488 A33 2.56756 0.00983 0.00000 -0.06942 -0.06602 2.50154 A34 1.95010 0.00073 0.00000 -0.09456 -0.07577 1.87433 A35 1.71830 0.00495 0.00000 -0.01845 -0.01751 1.70080 A36 0.89089 -0.01842 0.00000 -0.03161 -0.03009 0.86080 A37 2.88721 -0.00904 0.00000 -0.08686 -0.08249 2.80472 A38 2.70086 -0.00117 0.00000 -0.11930 -0.09569 2.60517 D1 0.10982 -0.00029 0.00000 0.04012 0.04008 0.14990 D2 3.07411 -0.00008 0.00000 0.03417 0.03522 3.10933 D3 3.13796 -0.00061 0.00000 -0.03976 -0.03997 3.09799 D4 -0.18094 -0.00039 0.00000 -0.04572 -0.04483 -0.22577 D5 -0.07921 0.00034 0.00000 -0.02305 -0.02237 -0.10158 D6 3.06306 0.00046 0.00000 -0.02201 -0.02069 3.04237 D7 -3.09812 0.00040 0.00000 0.05838 0.05568 -3.04244 D8 0.04414 0.00052 0.00000 0.05942 0.05736 0.10150 D9 1.89877 -0.00155 0.00000 0.00665 0.00475 1.90352 D10 -1.24215 -0.00143 0.00000 0.00769 0.00643 -1.23572 D11 -3.07752 -0.00046 0.00000 -0.02145 -0.02261 -3.10013 D12 -0.74132 -0.00037 0.00000 0.02147 0.02133 -0.71999 D13 -0.05343 -0.00058 0.00000 -0.10148 -0.10122 -0.15465 D14 2.28278 -0.00049 0.00000 -0.05856 -0.05728 2.22550 D15 0.60183 0.00258 0.00000 -0.05372 -0.05297 0.54887 D16 -0.08072 0.00022 0.00000 -0.03497 -0.03533 -0.11605 D17 3.08863 0.00029 0.00000 -0.03848 -0.03820 3.05042 D18 -3.03812 -0.00013 0.00000 -0.02829 -0.02938 -3.06750 D19 0.13123 -0.00006 0.00000 -0.03180 -0.03225 0.09897 D20 -1.24376 -0.00020 0.00000 -0.03162 -0.03306 -1.27683 D21 1.92558 -0.00013 0.00000 -0.03513 -0.03594 1.88965 D22 -2.87328 0.00001 0.00000 0.02612 0.02534 -2.84794 D23 0.49135 0.00011 0.00000 0.02981 0.02903 0.52038 D24 0.07868 0.00032 0.00000 0.01871 0.01921 0.09789 D25 -2.83987 0.00042 0.00000 0.02240 0.02289 -2.81697 D26 -2.24066 0.00132 0.00000 0.02601 0.02630 -2.21437 D27 1.12397 0.00142 0.00000 0.02969 0.02998 1.15396 D28 2.37096 -0.00053 0.00000 -0.02463 -0.02271 2.34826 D29 -2.27115 0.00091 0.00000 -0.37946 -0.38572 -2.65687 D30 1.12817 -0.00197 0.00000 -0.02690 -0.02957 1.09860 D31 -1.76959 -0.00073 0.00000 -0.02223 -0.02007 -1.78966 D32 -0.12851 0.00070 0.00000 -0.37706 -0.38309 -0.51160 D33 -3.01238 -0.00218 0.00000 -0.02450 -0.02694 -3.03932 D34 0.01905 -0.00001 0.00000 0.01172 0.01181 0.03086 D35 -3.12095 0.00005 0.00000 0.00728 0.00758 -3.11337 D36 3.13164 -0.00008 0.00000 0.01539 0.01481 -3.13674 D37 -0.00836 -0.00002 0.00000 0.01095 0.01058 0.00222 D38 0.01680 0.00000 0.00000 0.00794 0.00846 0.02526 D39 -3.11573 -0.00013 0.00000 0.01021 0.01004 -3.10569 D40 -3.12633 -0.00006 0.00000 0.01223 0.01254 -3.11379 D41 0.02432 -0.00019 0.00000 0.01450 0.01412 0.03844 D42 0.01363 -0.00014 0.00000 -0.00189 -0.00255 0.01109 D43 -3.12866 -0.00026 0.00000 -0.00297 -0.00429 -3.13295 D44 -3.13735 0.00000 0.00000 -0.00425 -0.00418 -3.14154 D45 0.00354 -0.00013 0.00000 -0.00533 -0.00593 -0.00239 D46 -2.53975 -0.00001 0.00000 0.01019 0.00922 -2.53052 D47 0.95095 -0.00962 0.00000 -0.08324 -0.08230 0.86865 D48 0.05533 0.00850 0.00000 -0.05392 -0.05262 0.00270 D49 1.47593 -0.00057 0.00000 0.00185 0.00039 1.47632 D50 -1.31655 -0.01019 0.00000 -0.09158 -0.09114 -1.40769 D51 -2.21218 0.00793 0.00000 -0.06226 -0.06146 -2.27364 Item Value Threshold Converged? Maximum Force 0.018415 0.000450 NO RMS Force 0.003512 0.000300 NO Maximum Displacement 0.228115 0.001800 NO RMS Displacement 0.039936 0.001200 NO Predicted change in Energy=-2.846374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497741 -0.417371 0.537598 2 6 0 0.872266 0.993023 0.466154 3 6 0 2.041782 1.310631 -0.344517 4 6 0 2.813354 0.333704 -0.882588 5 6 0 2.485493 -1.065238 -0.705386 6 6 0 1.369829 -1.424720 -0.013246 7 6 0 -0.657837 -0.782889 1.402909 8 6 0 0.018964 1.939575 0.958083 9 1 0 2.280944 2.364998 -0.478223 10 1 0 3.702308 0.573779 -1.466739 11 1 0 3.158115 -1.806070 -1.130024 12 1 0 1.104815 -2.470409 0.141179 13 1 0 -0.905487 -1.850638 1.480652 14 1 0 0.120218 2.980923 0.693658 15 16 0 -1.422824 0.098112 -0.104398 16 8 0 -3.108032 -0.290662 -0.130138 17 8 0 -2.264949 -1.283846 -0.771707 18 1 0 -0.675995 1.812961 1.767221 19 1 0 -0.780177 -0.310328 2.384985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461022 0.000000 3 C 2.479553 1.458023 0.000000 4 C 2.818352 2.453900 1.356182 0.000000 5 C 2.432263 2.865562 2.443739 1.447733 0.000000 6 C 1.441776 2.514532 2.836090 2.435482 1.361247 7 C 1.489203 2.524399 3.837221 4.303422 3.795412 8 C 2.441563 1.366045 2.486791 3.711537 4.228451 9 H 3.457353 2.181407 1.089388 2.138488 3.443830 10 H 3.907557 3.452676 2.135340 1.090462 2.178686 11 H 3.433226 3.950672 3.402506 2.181448 1.087000 12 H 2.177304 3.486409 3.925567 3.439514 2.144167 13 H 2.216450 3.503715 4.691616 4.917930 4.110276 14 H 3.422760 2.137541 2.749562 4.092103 4.891142 15 S 2.089605 2.528603 3.678499 4.313500 4.121834 16 O 3.669267 4.224474 5.397285 6.001568 5.676126 17 O 3.177658 4.069220 5.045962 5.330846 4.755932 18 H 2.804285 2.182244 3.478231 4.624419 4.938910 19 H 2.248860 2.848018 4.247487 4.899518 4.559044 6 7 8 9 10 6 C 0.000000 7 C 2.555165 0.000000 8 C 3.753237 2.840376 0.000000 9 H 3.925341 4.699392 2.713026 0.000000 10 H 3.398103 5.393171 4.616511 2.491166 0.000000 11 H 2.142566 4.692988 5.314538 4.311854 2.464388 12 H 1.089746 2.747113 4.614581 5.014789 4.312709 13 H 2.755031 1.098846 3.936166 5.635789 5.983033 14 H 4.633673 3.908284 1.079157 2.534049 4.826285 15 S 3.182174 1.906133 2.568775 4.358487 5.324397 16 O 4.620712 2.931889 3.992028 6.017869 6.993889 17 O 3.715739 2.750041 4.312641 5.836552 6.288243 18 H 4.223510 2.621353 1.074106 3.753698 5.582437 19 H 3.408211 1.096701 2.781499 4.972503 5.975792 11 12 13 14 15 11 H 0.000000 12 H 2.504665 0.000000 13 H 4.830163 2.493916 0.000000 14 H 5.955664 5.567018 5.001541 0.000000 15 S 5.065848 3.612003 2.564693 3.365780 0.000000 16 O 6.523866 4.751104 3.143147 4.669423 1.729663 17 O 5.459920 3.687357 2.691192 5.101429 1.750510 18 H 6.015964 4.915543 3.681949 1.775001 2.646019 19 H 5.486590 3.640578 1.790552 3.808363 2.603238 16 17 18 19 16 O 0.000000 17 O 1.452175 0.000000 18 H 3.733631 4.308264 0.000000 19 H 3.427118 3.621739 2.213785 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411452 -0.254698 0.643634 2 6 0 0.974687 1.027465 0.227208 3 6 0 2.241705 0.973391 -0.492217 4 6 0 2.920352 -0.191594 -0.638766 5 6 0 2.395567 -1.436797 -0.119147 6 6 0 1.186411 -1.462628 0.505567 7 6 0 -0.852889 -0.231678 1.430168 8 6 0 0.215300 2.158469 0.328394 9 1 0 2.629399 1.912656 -0.884952 10 1 0 3.880468 -0.224624 -1.154705 11 1 0 2.998051 -2.334038 -0.235509 12 1 0 0.772551 -2.384950 0.912491 13 1 0 -1.245902 -1.199122 1.772301 14 1 0 0.476405 3.061341 -0.201913 15 16 0 -1.360886 0.244854 -0.344149 16 8 0 -3.074197 0.040077 -0.464012 17 8 0 -2.318150 -1.177874 -0.695967 18 1 0 -0.557665 2.345171 1.050455 19 1 0 -0.995870 0.516694 2.218996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9630863 0.7524187 0.6394629 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3463680448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001004 -0.000839 0.003149 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146006179184 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 1.0043 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 -0.002480684 -0.002052088 0.007241505 2 6 -0.003330933 -0.003382877 -0.003195205 3 6 0.000057707 0.001054466 -0.000406943 4 6 -0.000600024 -0.001080090 -0.000500463 5 6 -0.001896015 0.000608639 0.001376275 6 6 0.000871185 0.002044232 -0.003492313 7 6 0.001682252 0.008732107 -0.013958167 8 6 -0.000126996 0.001856366 0.001142021 9 1 0.000290294 -0.000172707 0.000538132 10 1 0.000064914 -0.000209554 0.000192635 11 1 -0.000038649 -0.000027142 -0.000141169 12 1 0.000103988 0.000057853 -0.000088090 13 1 -0.001469123 0.002050281 -0.000843736 14 1 -0.000046084 0.000378859 -0.000251316 15 16 0.006284242 -0.016156828 0.019883027 16 8 -0.002497190 0.005637291 -0.003112871 17 8 0.003967788 0.000292785 -0.000276296 18 1 -0.000577612 -0.000407217 0.000074240 19 1 -0.000259058 0.000775627 -0.004181266 ------------------------------------------------------------------- Cartesian Forces: Max 0.019883027 RMS 0.004561919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014450253 RMS 0.001994221 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03049 -0.00415 0.00390 0.00638 0.00773 Eigenvalues --- 0.01012 0.01257 0.01585 0.01742 0.01909 Eigenvalues --- 0.02035 0.02129 0.02364 0.02611 0.02725 Eigenvalues --- 0.02837 0.03042 0.03353 0.04274 0.04460 Eigenvalues --- 0.08434 0.08714 0.09429 0.09843 0.10372 Eigenvalues --- 0.10914 0.10996 0.11061 0.11321 0.11684 Eigenvalues --- 0.12721 0.14724 0.18584 0.21685 0.23292 Eigenvalues --- 0.25828 0.25945 0.26540 0.26629 0.27560 Eigenvalues --- 0.27707 0.27916 0.28240 0.37479 0.38841 Eigenvalues --- 0.40731 0.56188 0.64429 0.68513 0.71481 Eigenvalues --- 0.98281 Eigenvectors required to have negative eigenvalues: D27 D23 R7 D25 A9 1 -0.34468 -0.32957 0.30574 -0.24540 0.23909 D12 D11 D20 D21 R4 1 0.23122 0.21373 0.20035 0.19413 -0.17995 RFO step: Lambda0=2.658168428D-07 Lambda=-4.26237839D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02805733 RMS(Int)= 0.04345965 Iteration 2 RMS(Cart)= 0.01482605 RMS(Int)= 0.01535028 Iteration 3 RMS(Cart)= 0.00804378 RMS(Int)= 0.00262235 Iteration 4 RMS(Cart)= 0.00024033 RMS(Int)= 0.00261572 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00261572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76093 -0.00245 0.00000 0.00476 0.00457 2.76551 R2 2.72456 -0.00050 0.00000 0.00114 0.00156 2.72613 R3 2.81419 -0.00777 0.00000 -0.02695 -0.02636 2.78782 R4 3.94878 -0.00285 0.00000 0.00803 0.00742 3.95620 R5 2.75526 0.00040 0.00000 0.00403 0.00386 2.75913 R6 2.58145 0.00208 0.00000 -0.00092 -0.00092 2.58053 R7 4.77837 -0.00176 0.00000 -0.00502 -0.00515 4.77322 R8 2.56281 -0.00035 0.00000 -0.00082 -0.00125 2.56156 R9 2.05864 -0.00017 0.00000 -0.00020 -0.00020 2.05845 R10 2.73582 -0.00168 0.00000 -0.00087 -0.00116 2.73466 R11 2.06067 -0.00010 0.00000 -0.00017 -0.00017 2.06050 R12 2.57238 -0.00268 0.00000 -0.00427 -0.00414 2.56824 R13 2.05413 0.00005 0.00000 0.00094 0.00094 2.05508 R14 2.05932 -0.00009 0.00000 0.00031 0.00031 2.05963 R15 2.07652 -0.00172 0.00000 -0.00183 -0.00183 2.07469 R16 3.60207 -0.01445 0.00000 -0.02499 -0.02421 3.57786 R17 2.07247 -0.00338 0.00000 -0.00237 -0.00237 2.07010 R18 2.03931 0.00042 0.00000 0.00104 0.00104 2.04035 R19 2.02977 0.00048 0.00000 0.00139 0.00139 2.03115 R20 3.26859 0.00121 0.00000 -0.00586 -0.00586 3.26273 R21 3.30798 -0.00203 0.00000 -0.00380 -0.00380 3.30418 A1 2.09525 -0.00045 0.00000 0.00193 -0.00025 2.09499 A2 2.05361 -0.00264 0.00000 -0.00099 -0.00003 2.05358 A3 2.11750 0.00343 0.00000 0.01185 0.01070 2.12819 A4 2.22801 0.00019 0.00000 -0.04407 -0.04424 2.18377 A5 2.02985 0.00000 0.00000 -0.00257 -0.00129 2.02856 A6 2.08423 0.00063 0.00000 0.01398 0.01265 2.09687 A7 2.15356 -0.00066 0.00000 -0.00945 -0.00939 2.14416 A8 2.31813 0.00100 0.00000 -0.01522 -0.01503 2.30310 A9 1.32794 0.00016 0.00000 0.02178 0.02137 1.34931 A10 2.11769 -0.00014 0.00000 0.00302 0.00268 2.12037 A11 2.04336 0.00004 0.00000 -0.00218 -0.00200 2.04136 A12 2.12186 0.00010 0.00000 -0.00084 -0.00067 2.12119 A13 2.11609 -0.00040 0.00000 -0.00005 -0.00051 2.11558 A14 2.11501 0.00040 0.00000 0.00114 0.00137 2.11638 A15 2.05209 0.00001 0.00000 -0.00109 -0.00086 2.05123 A16 2.09789 0.00020 0.00000 0.00101 0.00115 2.09904 A17 2.06079 -0.00011 0.00000 -0.00089 -0.00096 2.05983 A18 2.12445 -0.00009 0.00000 -0.00011 -0.00017 2.12428 A19 2.10075 0.00084 0.00000 0.00178 0.00262 2.10337 A20 2.05918 -0.00030 0.00000 -0.00099 -0.00141 2.05777 A21 2.12325 -0.00054 0.00000 -0.00079 -0.00121 2.12204 A22 2.04260 -0.00158 0.00000 0.01440 0.01147 2.05407 A23 2.09570 -0.00055 0.00000 -0.00288 0.00029 2.09599 A24 1.99831 -0.00275 0.00000 0.00307 0.00276 2.00107 A25 1.90731 0.00194 0.00000 0.00083 0.00054 1.90786 A26 2.05352 -0.00172 0.00000 -0.02989 -0.02975 2.02377 A27 2.11975 0.00013 0.00000 0.00153 0.00144 2.12118 A28 2.20651 -0.00027 0.00000 -0.00027 -0.00036 2.20616 A29 1.93803 0.00019 0.00000 0.00328 0.00319 1.94122 A30 1.94392 -0.00187 0.00000 0.03587 0.03477 1.97869 A31 1.18195 -0.00176 0.00000 -0.00226 -0.00181 1.18014 A32 2.88488 -0.00048 0.00000 0.00903 -0.01277 2.87211 A33 2.50154 -0.00206 0.00000 0.04421 0.04240 2.54394 A34 1.87433 0.00204 0.00000 0.13112 0.13538 2.00971 A35 1.70080 0.00039 0.00000 0.00745 0.00789 1.70869 A36 0.86080 0.00268 0.00000 0.00668 0.00514 0.86594 A37 2.80472 0.00082 0.00000 0.04255 0.03991 2.84463 A38 2.60517 0.00181 0.00000 0.15370 0.15958 2.76475 D1 0.14990 -0.00049 0.00000 -0.04327 -0.04330 0.10660 D2 3.10933 -0.00076 0.00000 -0.03302 -0.03256 3.07677 D3 3.09799 0.00186 0.00000 0.03073 0.03102 3.12901 D4 -0.22577 0.00160 0.00000 0.04099 0.04176 -0.18401 D5 -0.10158 0.00033 0.00000 0.02657 0.02670 -0.07488 D6 3.04237 0.00026 0.00000 0.02287 0.02312 3.06550 D7 -3.04244 -0.00141 0.00000 -0.04870 -0.04961 -3.09205 D8 0.10150 -0.00148 0.00000 -0.05239 -0.05318 0.04832 D9 1.90352 0.00138 0.00000 -0.02519 -0.02499 1.87853 D10 -1.23572 0.00131 0.00000 -0.02889 -0.02856 -1.26428 D11 -3.10013 -0.00058 0.00000 -0.00503 -0.00524 -3.10537 D12 -0.71999 -0.00006 0.00000 0.01235 0.01219 -0.70780 D13 -0.15465 0.00134 0.00000 0.06879 0.06927 -0.08538 D14 2.22550 0.00186 0.00000 0.08617 0.08670 2.31220 D15 0.54887 -0.00031 0.00000 0.05744 0.05571 0.60457 D16 -0.11605 0.00026 0.00000 0.03520 0.03522 -0.08083 D17 3.05042 0.00020 0.00000 0.03485 0.03498 3.08540 D18 -3.06750 0.00038 0.00000 0.02177 0.02159 -3.04590 D19 0.09897 0.00032 0.00000 0.02141 0.02135 0.12033 D20 -1.27683 0.00080 0.00000 0.03334 0.03268 -1.24414 D21 1.88965 0.00074 0.00000 0.03299 0.03244 1.92209 D22 -2.84794 0.00061 0.00000 -0.02184 -0.02223 -2.87017 D23 0.52038 0.00027 0.00000 -0.04920 -0.04959 0.47079 D24 0.09789 0.00041 0.00000 -0.00982 -0.00964 0.08825 D25 -2.81697 0.00007 0.00000 -0.03717 -0.03700 -2.85398 D26 -2.21437 -0.00075 0.00000 -0.00313 -0.00291 -2.21728 D27 1.15396 -0.00109 0.00000 -0.03049 -0.03027 1.12368 D28 2.34826 0.00009 0.00000 0.00068 0.00161 2.34986 D29 -2.65687 0.00228 0.00000 0.53340 0.53180 -2.12507 D30 1.09860 0.00028 0.00000 0.02894 0.02825 1.12685 D31 -1.78966 -0.00037 0.00000 0.00339 0.00387 -1.78579 D32 -0.51160 0.00182 0.00000 0.53610 0.53406 0.02246 D33 -3.03932 -0.00019 0.00000 0.03164 0.03051 -3.00881 D34 0.03086 0.00000 0.00000 -0.00990 -0.01009 0.02077 D35 -3.11337 0.00000 0.00000 -0.00618 -0.00621 -3.11958 D36 -3.13674 0.00007 0.00000 -0.00955 -0.00985 3.13659 D37 0.00222 0.00007 0.00000 -0.00583 -0.00598 -0.00375 D38 0.02526 -0.00015 0.00000 -0.00857 -0.00851 0.01675 D39 -3.10569 -0.00014 0.00000 -0.01055 -0.01051 -3.11620 D40 -3.11379 -0.00015 0.00000 -0.01217 -0.01225 -3.12604 D41 0.03844 -0.00015 0.00000 -0.01415 -0.01425 0.02419 D42 0.01109 -0.00005 0.00000 -0.00006 -0.00005 0.01104 D43 -3.13295 0.00002 0.00000 0.00377 0.00366 -3.12929 D44 -3.14154 -0.00005 0.00000 0.00199 0.00202 -3.13952 D45 -0.00239 0.00002 0.00000 0.00582 0.00573 0.00334 D46 -2.53052 -0.00131 0.00000 -0.02139 -0.01755 -2.54807 D47 0.86865 -0.00048 0.00000 0.02266 0.01477 0.88342 D48 0.00270 -0.00323 0.00000 0.02583 0.02739 0.03010 D49 1.47632 0.00047 0.00000 0.00526 0.00892 1.48523 D50 -1.40769 0.00130 0.00000 0.04932 0.04123 -1.36646 D51 -2.27364 -0.00145 0.00000 0.05248 0.05385 -2.21978 Item Value Threshold Converged? Maximum Force 0.014450 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.305455 0.001800 NO RMS Displacement 0.043140 0.001200 NO Predicted change in Energy=-3.440712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521081 -0.429813 0.583808 2 6 0 0.872321 0.987487 0.486057 3 6 0 2.034244 1.308998 -0.337569 4 6 0 2.796440 0.337461 -0.896677 5 6 0 2.474630 -1.062443 -0.721008 6 6 0 1.381351 -1.428942 -0.001667 7 6 0 -0.638139 -0.791942 1.421330 8 6 0 0.022826 1.939588 0.972482 9 1 0 2.274261 2.364129 -0.462579 10 1 0 3.675183 0.581381 -1.494357 11 1 0 3.135175 -1.799045 -1.172399 12 1 0 1.125274 -2.476888 0.153702 13 1 0 -0.880937 -1.857796 1.523033 14 1 0 0.126118 2.979791 0.702156 15 16 0 -1.400916 0.050810 -0.092806 16 8 0 -3.098323 -0.194640 -0.291777 17 8 0 -2.281222 -1.325447 -0.715876 18 1 0 -0.688791 1.813111 1.768023 19 1 0 -0.800049 -0.290265 2.381597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463443 0.000000 3 C 2.482350 1.460067 0.000000 4 C 2.820958 2.456975 1.355518 0.000000 5 C 2.432924 2.868208 2.442274 1.447119 0.000000 6 C 1.442604 2.517164 2.834681 2.433864 1.359055 7 C 1.475253 2.514476 3.827441 4.294769 3.788418 8 C 2.452221 1.365557 2.481871 3.708572 4.229828 9 H 3.460445 2.181855 1.089283 2.137404 3.442141 10 H 3.910197 3.455864 2.135477 1.090370 2.177511 11 H 3.434028 3.954207 3.401312 2.180693 1.087500 12 H 2.177282 3.489461 3.924348 3.437535 2.141619 13 H 2.210641 3.499266 4.689211 4.919070 4.114381 14 H 3.434444 2.138409 2.741081 4.082744 4.886775 15 S 2.093533 2.525877 3.666507 4.283244 4.080911 16 O 3.731225 4.215265 5.348483 5.949560 5.656423 17 O 3.216247 4.091350 5.070175 5.346084 4.763122 18 H 2.810136 2.182237 3.478875 4.628715 4.946850 19 H 2.235375 2.832409 4.240840 4.906715 4.576673 6 7 8 9 10 6 C 0.000000 7 C 2.551280 0.000000 8 C 3.760526 2.845979 0.000000 9 H 3.923916 4.689560 2.703442 0.000000 10 H 3.395759 5.384421 4.611912 2.491052 0.000000 11 H 2.140908 4.688239 5.316447 4.310109 2.462051 12 H 1.089911 2.748735 4.625046 5.013524 4.309425 13 H 2.761625 1.097879 3.942083 5.632280 5.984350 14 H 4.637662 3.915006 1.079707 2.519954 4.813824 15 S 3.152616 1.893322 2.594102 4.358338 5.292696 16 O 4.655657 3.056798 3.986835 5.953246 6.923062 17 O 3.732995 2.748091 4.338162 5.867672 6.302443 18 H 4.234170 2.628510 1.074840 3.749518 5.586103 19 H 3.425644 1.095449 2.763146 4.958480 5.984186 11 12 13 14 15 11 H 0.000000 12 H 2.501543 0.000000 13 H 4.837144 2.506636 0.000000 14 H 5.950266 5.574447 5.009016 0.000000 15 S 5.016334 3.582130 2.554230 3.397460 0.000000 16 O 6.496623 4.821398 3.313069 4.632703 1.726564 17 O 5.456195 3.699486 2.693865 5.132367 1.748496 18 H 6.026315 4.929600 3.684087 1.778002 2.659984 19 H 5.513011 3.667656 1.789085 3.790986 2.569055 16 17 18 19 16 O 0.000000 17 O 1.458163 0.000000 18 H 3.752291 4.307685 0.000000 19 H 3.526775 3.586059 2.193865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430570 -0.251682 0.689086 2 6 0 0.973166 1.031069 0.239862 3 6 0 2.227504 0.975664 -0.505366 4 6 0 2.894947 -0.190789 -0.682390 5 6 0 2.377729 -1.437454 -0.160408 6 6 0 1.193301 -1.462332 0.505582 7 6 0 -0.827554 -0.231158 1.459198 8 6 0 0.222487 2.167091 0.343216 9 1 0 2.614263 1.917710 -0.892022 10 1 0 3.841737 -0.224638 -1.222157 11 1 0 2.967575 -2.338498 -0.311591 12 1 0 0.789283 -2.387041 0.917394 13 1 0 -1.216685 -1.189879 1.826305 14 1 0 0.483368 3.067087 -0.193174 15 16 0 -1.352736 0.210714 -0.305341 16 8 0 -3.047252 0.097677 -0.616572 17 8 0 -2.357092 -1.186812 -0.614263 18 1 0 -0.558842 2.352563 1.057643 19 1 0 -0.995078 0.541894 2.217048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9322944 0.7538155 0.6427350 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1509214563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000526 -0.001860 0.001094 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143315746822 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0042 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 -0.001151208 -0.000276462 0.003245036 2 6 -0.001473932 -0.002400607 -0.002296433 3 6 -0.000098658 0.000854262 0.000069238 4 6 -0.000227526 -0.000193766 -0.000277937 5 6 -0.000589272 0.000105585 0.000460701 6 6 -0.000081815 0.000995272 -0.001369800 7 6 0.000799635 0.004481104 -0.005980554 8 6 0.000282119 -0.000189689 0.000713006 9 1 0.000120212 -0.000024765 0.000210605 10 1 0.000059728 -0.000059038 0.000094064 11 1 0.000007230 -0.000027888 -0.000052856 12 1 -0.000015326 0.000013512 -0.000047829 13 1 -0.000978540 0.001029440 -0.000449431 14 1 -0.000098016 0.000110807 -0.000229172 15 16 0.001768453 -0.007270982 0.010092485 16 8 0.001022281 0.000769088 -0.002557405 17 8 0.000812450 0.001979408 0.000318023 18 1 -0.000266059 -0.000316599 -0.000033844 19 1 0.000108244 0.000421316 -0.001907897 ------------------------------------------------------------------- Cartesian Forces: Max 0.010092485 RMS 0.002150857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006798656 RMS 0.000950764 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03379 -0.00030 0.00317 0.00625 0.00776 Eigenvalues --- 0.01007 0.01140 0.01630 0.01749 0.01901 Eigenvalues --- 0.02039 0.02172 0.02399 0.02520 0.02724 Eigenvalues --- 0.02837 0.03044 0.03383 0.04301 0.04479 Eigenvalues --- 0.08485 0.08821 0.09745 0.10362 0.10577 Eigenvalues --- 0.10918 0.11012 0.11065 0.11408 0.11734 Eigenvalues --- 0.13590 0.14725 0.18909 0.21729 0.23521 Eigenvalues --- 0.25836 0.25951 0.26540 0.26639 0.27589 Eigenvalues --- 0.27712 0.27917 0.28427 0.37600 0.38849 Eigenvalues --- 0.40887 0.56719 0.64450 0.68537 0.71582 Eigenvalues --- 1.04247 Eigenvectors required to have negative eigenvalues: D27 R7 D23 D25 A9 1 0.33615 -0.32252 0.31636 0.23651 -0.23590 D12 D11 D20 D21 D51 1 -0.23333 -0.20341 -0.19307 -0.18621 0.16917 RFO step: Lambda0=1.608879590D-06 Lambda=-1.27851874D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.04992883 RMS(Int)= 0.02691648 Iteration 2 RMS(Cart)= 0.01941197 RMS(Int)= 0.00456899 Iteration 3 RMS(Cart)= 0.00123438 RMS(Int)= 0.00447064 Iteration 4 RMS(Cart)= 0.00001508 RMS(Int)= 0.00447061 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00447061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76551 -0.00176 0.00000 -0.00208 0.00072 2.76622 R2 2.72613 -0.00042 0.00000 0.00205 0.00214 2.72827 R3 2.78782 -0.00339 0.00000 -0.02879 -0.02498 2.76284 R4 3.95620 -0.00150 0.00000 -0.00968 -0.01429 3.94191 R5 2.75913 0.00003 0.00000 0.00393 0.00257 2.76170 R6 2.58053 -0.00006 0.00000 -0.00480 -0.00480 2.57573 R7 4.77322 -0.00111 0.00000 0.01104 0.00896 4.78218 R8 2.56156 -0.00018 0.00000 -0.00122 -0.00127 2.56029 R9 2.05845 -0.00002 0.00000 -0.00006 -0.00006 2.05838 R10 2.73466 -0.00043 0.00000 0.00064 0.00193 2.73659 R11 2.06050 -0.00002 0.00000 -0.00013 -0.00013 2.06037 R12 2.56824 -0.00076 0.00000 -0.00359 -0.00221 2.56604 R13 2.05508 0.00005 0.00000 0.00056 0.00056 2.05564 R14 2.05963 -0.00002 0.00000 0.00002 0.00002 2.05965 R15 2.07469 -0.00082 0.00000 -0.00129 -0.00129 2.07340 R16 3.57786 -0.00680 0.00000 0.01108 0.01284 3.59070 R17 2.07010 -0.00150 0.00000 -0.00094 -0.00094 2.06915 R18 2.04035 0.00015 0.00000 0.00137 0.00137 2.04172 R19 2.03115 0.00019 0.00000 0.00149 0.00149 2.03264 R20 3.26273 -0.00082 0.00000 -0.00528 -0.00528 3.25746 R21 3.30418 -0.00208 0.00000 -0.00291 -0.00291 3.30127 A1 2.09499 -0.00016 0.00000 0.00541 0.00082 2.09581 A2 2.05358 -0.00155 0.00000 -0.00770 -0.00393 2.04965 A3 2.12819 0.00180 0.00000 0.00730 0.00727 2.13546 A4 2.18377 -0.00001 0.00000 -0.06064 -0.06116 2.12262 A5 2.02856 0.00033 0.00000 -0.00253 0.00174 2.03029 A6 2.09687 -0.00041 0.00000 0.01434 0.00941 2.10628 A7 2.14416 0.00008 0.00000 -0.00790 -0.00734 2.13682 A8 2.30310 0.00062 0.00000 0.00391 0.00399 2.30709 A9 1.34931 -0.00048 0.00000 0.02633 0.02511 1.37442 A10 2.12037 -0.00015 0.00000 0.00278 -0.00012 2.12025 A11 2.04136 0.00006 0.00000 -0.00210 -0.00064 2.04072 A12 2.12119 0.00010 0.00000 -0.00070 0.00072 2.12191 A13 2.11558 -0.00029 0.00000 0.00035 0.00012 2.11569 A14 2.11638 0.00020 0.00000 0.00081 0.00093 2.11730 A15 2.05123 0.00009 0.00000 -0.00117 -0.00105 2.05018 A16 2.09904 0.00000 0.00000 0.00020 0.00151 2.10055 A17 2.05983 0.00000 0.00000 -0.00073 -0.00138 2.05845 A18 2.12428 0.00000 0.00000 0.00054 -0.00011 2.12417 A19 2.10337 0.00029 0.00000 -0.00018 -0.00009 2.10328 A20 2.05777 -0.00014 0.00000 0.00014 0.00009 2.05787 A21 2.12204 -0.00016 0.00000 0.00004 0.00000 2.12203 A22 2.05407 -0.00064 0.00000 0.00821 0.00691 2.06098 A23 2.09599 -0.00026 0.00000 0.00032 0.00327 2.09926 A24 2.00107 -0.00161 0.00000 0.00704 0.00842 2.00950 A25 1.90786 0.00091 0.00000 -0.00721 -0.00785 1.90001 A26 2.02377 -0.00058 0.00000 -0.00415 -0.00373 2.02004 A27 2.12118 0.00012 0.00000 0.00109 0.00089 2.12207 A28 2.20616 -0.00027 0.00000 0.00422 0.00402 2.21018 A29 1.94122 0.00018 0.00000 0.00060 0.00039 1.94162 A30 1.97869 0.00052 0.00000 0.10848 0.10979 2.08849 A31 1.18014 -0.00100 0.00000 -0.01491 -0.01126 1.16888 A32 2.87211 0.00028 0.00000 -0.12307 -0.12721 2.74490 A33 2.54394 0.00029 0.00000 0.12760 0.12664 2.67058 A34 2.00971 0.00098 0.00000 0.11486 0.13805 2.14776 A35 1.70869 0.00135 0.00000 0.04115 0.04531 1.75400 A36 0.86594 -0.00054 0.00000 0.00076 -0.00036 0.86558 A37 2.84463 -0.00003 0.00000 0.10924 0.10943 2.95406 A38 2.76475 0.00047 0.00000 0.09939 0.12965 2.89440 D1 0.10660 -0.00030 0.00000 -0.07156 -0.07180 0.03480 D2 3.07677 -0.00031 0.00000 -0.04799 -0.04671 3.03005 D3 3.12901 0.00068 0.00000 -0.02478 -0.02308 3.10593 D4 -0.18401 0.00067 0.00000 -0.00121 0.00201 -0.18200 D5 -0.07488 0.00018 0.00000 0.04455 0.04533 -0.02955 D6 3.06550 0.00013 0.00000 0.04523 0.04655 3.11205 D7 -3.09205 -0.00060 0.00000 -0.00322 -0.00505 -3.09710 D8 0.04832 -0.00065 0.00000 -0.00254 -0.00383 0.04449 D9 1.87853 0.00075 0.00000 0.00830 0.00601 1.88454 D10 -1.26428 0.00069 0.00000 0.00897 0.00723 -1.25705 D11 -3.10537 -0.00030 0.00000 0.03124 0.02955 -3.07582 D12 -0.70780 0.00007 0.00000 0.03027 0.02976 -0.67803 D13 -0.08538 0.00055 0.00000 0.07880 0.07897 -0.00641 D14 2.31220 0.00092 0.00000 0.07783 0.07918 2.39138 D15 0.60457 -0.00008 0.00000 0.10379 0.10157 0.70614 D16 -0.08083 0.00022 0.00000 0.05700 0.05690 -0.02393 D17 3.08540 0.00016 0.00000 0.05796 0.05841 -3.13937 D18 -3.04590 0.00028 0.00000 0.03032 0.02951 -3.01639 D19 0.12033 0.00023 0.00000 0.03128 0.03103 0.15135 D20 -1.24414 0.00014 0.00000 0.06747 0.06558 -1.17857 D21 1.92209 0.00009 0.00000 0.06843 0.06709 1.98918 D22 -2.87017 0.00027 0.00000 -0.04835 -0.04969 -2.91985 D23 0.47079 0.00000 0.00000 -0.08830 -0.08965 0.38114 D24 0.08825 0.00028 0.00000 -0.02242 -0.02198 0.06627 D25 -2.85398 0.00000 0.00000 -0.06236 -0.06194 -2.91592 D26 -2.21728 -0.00018 0.00000 -0.04254 -0.04162 -2.25889 D27 1.12368 -0.00046 0.00000 -0.08248 -0.08158 1.04211 D28 2.34986 0.00081 0.00000 -0.00369 -0.00049 2.34937 D29 -2.12507 0.00100 0.00000 0.32112 0.30816 -1.81691 D30 1.12685 0.00007 0.00000 0.06236 0.06156 1.18841 D31 -1.78579 0.00067 0.00000 0.01101 0.01432 -1.77147 D32 0.02246 0.00086 0.00000 0.33581 0.32297 0.34543 D33 -3.00881 -0.00007 0.00000 0.07706 0.07637 -2.93244 D34 0.02077 -0.00005 0.00000 -0.01390 -0.01402 0.00675 D35 -3.11958 -0.00002 0.00000 -0.01023 -0.01009 -3.12967 D36 3.13659 0.00000 0.00000 -0.01492 -0.01562 3.12098 D37 -0.00375 0.00003 0.00000 -0.01126 -0.01169 -0.01545 D38 0.01675 -0.00010 0.00000 -0.01687 -0.01652 0.00024 D39 -3.11620 -0.00004 0.00000 -0.01841 -0.01857 -3.13478 D40 -3.12604 -0.00013 0.00000 -0.02040 -0.02029 3.13685 D41 0.02419 -0.00007 0.00000 -0.02194 -0.02235 0.00184 D42 0.01104 0.00002 0.00000 0.00078 0.00025 0.01129 D43 -3.12929 0.00007 0.00000 0.00007 -0.00102 -3.13031 D44 -3.13952 -0.00004 0.00000 0.00237 0.00238 -3.13714 D45 0.00334 0.00001 0.00000 0.00166 0.00111 0.00445 D46 -2.54807 -0.00083 0.00000 -0.01743 -0.01294 -2.56101 D47 0.88342 -0.00101 0.00000 0.10812 0.10208 0.98551 D48 0.03010 -0.00086 0.00000 0.11251 0.11341 0.14351 D49 1.48523 -0.00001 0.00000 -0.00966 -0.00600 1.47924 D50 -1.36646 -0.00019 0.00000 0.11589 0.10903 -1.25743 D51 -2.21978 -0.00004 0.00000 0.12028 0.12035 -2.09943 Item Value Threshold Converged? Maximum Force 0.006799 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.255838 0.001800 NO RMS Displacement 0.055512 0.001200 NO Predicted change in Energy=-8.127315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541408 -0.441737 0.612680 2 6 0 0.865646 0.980443 0.490029 3 6 0 2.038267 1.310595 -0.317272 4 6 0 2.795092 0.345745 -0.893366 5 6 0 2.468039 -1.056585 -0.739660 6 6 0 1.387118 -1.432996 -0.009055 7 6 0 -0.599860 -0.802509 1.452257 8 6 0 0.009858 1.931873 0.959305 9 1 0 2.289693 2.366071 -0.413305 10 1 0 3.675733 0.594708 -1.486027 11 1 0 3.115914 -1.786656 -1.219820 12 1 0 1.128476 -2.482830 0.128356 13 1 0 -0.814193 -1.868019 1.602558 14 1 0 0.127756 2.974898 0.703305 15 16 0 -1.375075 -0.034923 -0.103472 16 8 0 -3.067759 -0.072854 -0.427161 17 8 0 -2.397929 -1.349223 -0.630965 18 1 0 -0.751225 1.797764 1.707466 19 1 0 -0.786431 -0.268232 2.389622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463821 0.000000 3 C 2.485170 1.461429 0.000000 4 C 2.822658 2.457516 1.354845 0.000000 5 C 2.432852 2.868672 2.442674 1.448142 0.000000 6 C 1.443736 2.519069 2.836598 2.434813 1.357888 7 C 1.462032 2.500502 3.815254 4.283239 3.779029 8 C 2.456974 1.363016 2.475900 3.702124 4.226111 9 H 3.463082 2.182633 1.089250 2.137196 3.442802 10 H 3.911877 3.456903 2.135363 1.090302 2.177695 11 H 3.434377 3.955265 3.401305 2.180970 1.087796 12 H 2.178366 3.492013 3.926370 3.438366 2.140574 13 H 2.202679 3.489029 4.682507 4.915010 4.113084 14 H 3.442778 2.137246 2.731581 4.071423 4.879746 15 S 2.085971 2.530621 3.675192 4.261353 4.027164 16 O 3.774046 4.174008 5.291267 5.896236 5.631202 17 O 3.318114 4.163519 5.181975 5.468934 4.875971 18 H 2.807993 2.182760 3.481116 4.631313 4.949687 19 H 2.225036 2.810161 4.218873 4.897171 4.583174 6 7 8 9 10 6 C 0.000000 7 C 2.545787 0.000000 8 C 3.762567 2.844575 0.000000 9 H 3.925681 4.676509 2.696337 0.000000 10 H 3.395701 5.372748 4.605030 2.491900 0.000000 11 H 2.140038 4.681401 5.312591 4.310249 2.460723 12 H 1.089922 2.750153 4.629405 5.015343 4.308827 13 H 2.762664 1.097197 3.941068 5.623641 5.980286 14 H 4.639287 3.919077 1.080434 2.508278 4.800689 15 S 3.097294 1.900115 2.629795 4.392185 5.274329 16 O 4.676615 3.186712 3.925932 5.886496 6.858682 17 O 3.836713 2.805666 4.369438 5.985364 6.434233 18 H 4.237543 2.617148 1.075629 3.750710 5.589607 19 H 3.440152 1.094949 2.742325 4.925291 5.972958 11 12 13 14 15 11 H 0.000000 12 H 2.500429 0.000000 13 H 4.839233 2.515001 0.000000 14 H 5.941371 5.578424 5.014955 0.000000 15 S 4.948109 3.509097 2.566197 3.459540 0.000000 16 O 6.465542 4.870829 3.524335 4.558296 1.723773 17 O 5.562424 3.781159 2.786753 5.182411 1.746958 18 H 6.030907 4.934608 3.667825 1.779492 2.650929 19 H 5.528289 3.699276 1.783132 3.767930 2.572246 16 17 18 19 16 O 0.000000 17 O 1.455791 0.000000 18 H 3.663628 4.252461 0.000000 19 H 3.629999 3.590183 2.175986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453201 -0.260479 0.715116 2 6 0 0.973069 1.027104 0.251827 3 6 0 2.231043 0.988763 -0.491010 4 6 0 2.888413 -0.175570 -0.709640 5 6 0 2.366339 -1.435297 -0.222153 6 6 0 1.197970 -1.472507 0.468779 7 6 0 -0.780061 -0.245906 1.500222 8 6 0 0.223243 2.160031 0.361603 9 1 0 2.627870 1.941765 -0.838547 10 1 0 3.832374 -0.199622 -1.254725 11 1 0 2.941082 -2.336897 -0.422372 12 1 0 0.791982 -2.407870 0.853746 13 1 0 -1.145215 -1.197576 1.906211 14 1 0 0.497148 3.071672 -0.149498 15 16 0 -1.338697 0.142066 -0.273994 16 8 0 -2.995486 0.203924 -0.745813 17 8 0 -2.491020 -1.145058 -0.533471 18 1 0 -0.597549 2.323501 1.037292 19 1 0 -0.955798 0.544222 2.237601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9193562 0.7474790 0.6420465 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 337.6691090817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005792 -0.002833 0.003086 Ang= -0.82 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) = 0.143194402777 A.U. after 19 cycles NFock= 18 Conv=0.70D-08 -V/T= 1.0042 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 -0.000726137 -0.001877576 0.000483788 2 6 0.001025877 -0.000100670 -0.001054924 3 6 0.000601708 0.000255703 -0.000138582 4 6 -0.000037414 0.000319460 0.000135829 5 6 -0.000535141 -0.000281793 0.000053371 6 6 0.001390279 0.000336595 -0.000658517 7 6 0.001389180 0.000007709 -0.001496378 8 6 0.000245082 -0.000478402 0.000213278 9 1 -0.000186905 0.000031092 -0.000310734 10 1 0.000050097 -0.000029552 0.000069094 11 1 0.000037891 0.000010896 0.000000711 12 1 0.000135017 0.000030846 0.000227253 13 1 -0.001662923 0.000957253 -0.001121703 14 1 -0.000361890 -0.000012419 -0.000480739 15 16 -0.002268960 0.000487574 0.008142241 16 8 0.000483789 -0.002118276 -0.002263284 17 8 0.000830780 0.001462886 -0.000328814 18 1 0.000278744 0.000000175 0.000394060 19 1 -0.000689074 0.000998500 -0.001865950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008142241 RMS 0.001386325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003910600 RMS 0.000702519 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03549 0.00114 0.00545 0.00621 0.00767 Eigenvalues --- 0.01023 0.01095 0.01690 0.01753 0.01908 Eigenvalues --- 0.02041 0.02175 0.02427 0.02680 0.02746 Eigenvalues --- 0.02845 0.03027 0.03479 0.04308 0.04477 Eigenvalues --- 0.08521 0.09016 0.10092 0.10383 0.10589 Eigenvalues --- 0.10921 0.11025 0.11072 0.11531 0.11868 Eigenvalues --- 0.13849 0.14724 0.18967 0.21741 0.23776 Eigenvalues --- 0.25846 0.25956 0.26541 0.26646 0.27618 Eigenvalues --- 0.27719 0.27918 0.28583 0.37668 0.38858 Eigenvalues --- 0.40944 0.56963 0.64471 0.68573 0.71620 Eigenvalues --- 1.05930 Eigenvectors required to have negative eigenvalues: D27 R7 D23 D25 D12 1 -0.33687 0.32566 -0.31590 -0.23635 0.23312 A9 D11 D20 D21 D51 1 0.23113 0.20861 0.19216 0.18487 -0.16738 RFO step: Lambda0=3.325564252D-06 Lambda=-1.52779790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503206 RMS(Int)= 0.00474352 Iteration 2 RMS(Cart)= 0.00313016 RMS(Int)= 0.00239771 Iteration 3 RMS(Cart)= 0.00006552 RMS(Int)= 0.00239728 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00239728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76622 0.00024 0.00000 0.00751 0.00696 2.77318 R2 2.72827 0.00073 0.00000 0.00358 0.00381 2.73208 R3 2.76284 -0.00054 0.00000 -0.00362 -0.00455 2.75829 R4 3.94191 0.00054 0.00000 0.01439 0.01605 3.95796 R5 2.76170 0.00054 0.00000 0.00104 0.00169 2.76339 R6 2.57573 -0.00040 0.00000 -0.00247 -0.00247 2.57326 R7 4.78218 0.00069 0.00000 0.00204 0.00262 4.78481 R8 2.56029 -0.00032 0.00000 -0.00199 -0.00225 2.55804 R9 2.05838 0.00001 0.00000 0.00050 0.00050 2.05888 R10 2.73659 0.00003 0.00000 0.00113 0.00023 2.73682 R11 2.06037 0.00000 0.00000 -0.00002 -0.00002 2.06035 R12 2.56604 -0.00043 0.00000 -0.00064 -0.00131 2.56473 R13 2.05564 0.00001 0.00000 0.00039 0.00039 2.05603 R14 2.05965 -0.00003 0.00000 0.00037 0.00037 2.06003 R15 2.07340 -0.00076 0.00000 -0.00213 -0.00213 2.07127 R16 3.59070 -0.00391 0.00000 -0.00651 -0.00729 3.58341 R17 2.06915 -0.00099 0.00000 -0.00207 -0.00207 2.06709 R18 2.04172 0.00006 0.00000 -0.00023 -0.00023 2.04149 R19 2.03264 0.00008 0.00000 -0.00002 -0.00002 2.03262 R20 3.25746 0.00000 0.00000 0.00043 0.00043 3.25789 R21 3.30127 -0.00149 0.00000 -0.00342 -0.00342 3.29785 A1 2.09581 -0.00057 0.00000 -0.00923 -0.00851 2.08730 A2 2.04965 -0.00077 0.00000 0.01121 0.01008 2.05973 A3 2.13546 0.00136 0.00000 -0.00133 -0.00099 2.13447 A4 2.12262 0.00104 0.00000 0.01057 0.01143 2.13405 A5 2.03029 0.00011 0.00000 0.00414 0.00207 2.03237 A6 2.10628 -0.00033 0.00000 -0.00202 0.00049 2.10677 A7 2.13682 0.00020 0.00000 -0.00193 -0.00248 2.13434 A8 2.30709 0.00073 0.00000 -0.01530 -0.01511 2.29199 A9 1.37442 -0.00072 0.00000 0.00618 0.00682 1.38124 A10 2.12025 0.00006 0.00000 0.00038 0.00175 2.12200 A11 2.04072 -0.00001 0.00000 -0.00073 -0.00143 2.03929 A12 2.12191 -0.00006 0.00000 0.00044 -0.00024 2.12168 A13 2.11569 -0.00003 0.00000 -0.00167 -0.00186 2.11383 A14 2.11730 0.00004 0.00000 0.00133 0.00142 2.11873 A15 2.05018 -0.00001 0.00000 0.00035 0.00045 2.05062 A16 2.10055 0.00008 0.00000 0.00119 0.00055 2.10110 A17 2.05845 -0.00007 0.00000 -0.00099 -0.00068 2.05777 A18 2.12417 -0.00001 0.00000 -0.00019 0.00013 2.12430 A19 2.10328 0.00033 0.00000 0.00456 0.00506 2.10834 A20 2.05787 -0.00019 0.00000 -0.00333 -0.00358 2.05429 A21 2.12203 -0.00014 0.00000 -0.00123 -0.00149 2.12055 A22 2.06098 -0.00055 0.00000 0.00892 0.00870 2.06967 A23 2.09926 0.00023 0.00000 0.00417 0.00379 2.10305 A24 2.00950 -0.00114 0.00000 -0.01612 -0.01633 1.99317 A25 1.90001 0.00112 0.00000 0.01682 0.01631 1.91632 A26 2.02004 -0.00158 0.00000 -0.03368 -0.03442 1.98562 A27 2.12207 0.00011 0.00000 0.00256 0.00255 2.12463 A28 2.21018 -0.00016 0.00000 -0.00546 -0.00547 2.20471 A29 1.94162 0.00006 0.00000 0.00374 0.00374 1.94536 A30 2.08849 -0.00023 0.00000 -0.05548 -0.05421 2.03427 A31 1.16888 -0.00013 0.00000 0.00608 0.00517 1.17405 A32 2.74490 0.00160 0.00000 0.06223 0.05223 2.79712 A33 2.67058 -0.00033 0.00000 -0.07220 -0.07301 2.59757 A34 2.14776 -0.00011 0.00000 0.05698 0.04681 2.19457 A35 1.75400 0.00018 0.00000 -0.00754 -0.00451 1.74949 A36 0.86558 -0.00131 0.00000 -0.00007 -0.00072 0.86485 A37 2.95406 -0.00154 0.00000 -0.05555 -0.05494 2.89913 A38 2.89440 0.00043 0.00000 0.09721 0.08053 2.97493 D1 0.03480 0.00023 0.00000 0.02494 0.02484 0.05964 D2 3.03005 0.00017 0.00000 0.02617 0.02528 3.05533 D3 3.10593 0.00070 0.00000 0.03502 0.03442 3.14035 D4 -0.18200 0.00064 0.00000 0.03625 0.03485 -0.14715 D5 -0.02955 -0.00019 0.00000 -0.01035 -0.01038 -0.03993 D6 3.11205 -0.00017 0.00000 -0.01401 -0.01432 3.09773 D7 -3.09710 -0.00059 0.00000 -0.02144 -0.02082 -3.11793 D8 0.04449 -0.00057 0.00000 -0.02510 -0.02476 0.01973 D9 1.88454 0.00026 0.00000 -0.01829 -0.01732 1.86722 D10 -1.25705 0.00028 0.00000 -0.02195 -0.02126 -1.27831 D11 -3.07582 -0.00103 0.00000 -0.03549 -0.03531 -3.11113 D12 -0.67803 0.00057 0.00000 0.01416 0.01421 -0.66383 D13 -0.00641 -0.00063 0.00000 -0.02549 -0.02576 -0.03217 D14 2.39138 0.00096 0.00000 0.02417 0.02375 2.41513 D15 0.70614 -0.00004 0.00000 -0.06550 -0.06744 0.63870 D16 -0.02393 -0.00016 0.00000 -0.02460 -0.02467 -0.04860 D17 -3.13937 -0.00017 0.00000 -0.02822 -0.02857 3.11524 D18 -3.01639 -0.00005 0.00000 -0.02586 -0.02540 -3.04179 D19 0.15135 -0.00006 0.00000 -0.02948 -0.02930 0.12206 D20 -1.17857 -0.00034 0.00000 -0.03183 -0.03069 -1.20925 D21 1.98918 -0.00034 0.00000 -0.03545 -0.03458 1.95459 D22 -2.91985 0.00055 0.00000 0.02342 0.02423 -2.89562 D23 0.38114 0.00046 0.00000 0.01591 0.01672 0.39787 D24 0.06627 0.00048 0.00000 0.02525 0.02510 0.09137 D25 -2.91592 0.00039 0.00000 0.01774 0.01759 -2.89832 D26 -2.25889 0.00001 0.00000 0.04043 0.03977 -2.21912 D27 1.04211 -0.00008 0.00000 0.03293 0.03226 1.07437 D28 2.34937 0.00001 0.00000 0.00510 0.00235 2.35172 D29 -1.81691 0.00089 0.00000 0.23700 0.24227 -1.57464 D30 1.18841 -0.00058 0.00000 -0.08473 -0.08147 1.10694 D31 -1.77147 -0.00013 0.00000 0.00268 -0.00014 -1.77162 D32 0.34543 0.00075 0.00000 0.23457 0.23978 0.58521 D33 -2.93244 -0.00072 0.00000 -0.08716 -0.08396 -3.01640 D34 0.00675 0.00001 0.00000 0.00905 0.00920 0.01595 D35 -3.12967 0.00007 0.00000 0.00771 0.00765 -3.12202 D36 3.12098 0.00001 0.00000 0.01282 0.01326 3.13424 D37 -0.01545 0.00008 0.00000 0.01148 0.01172 -0.00373 D38 0.00024 0.00006 0.00000 0.00713 0.00694 0.00717 D39 -3.13478 0.00007 0.00000 0.00596 0.00596 -3.12881 D40 3.13685 0.00000 0.00000 0.00843 0.00843 -3.13791 D41 0.00184 0.00001 0.00000 0.00726 0.00745 0.00929 D42 0.01129 0.00004 0.00000 -0.00611 -0.00595 0.00534 D43 -3.13031 0.00002 0.00000 -0.00231 -0.00186 -3.13217 D44 -3.13714 0.00003 0.00000 -0.00489 -0.00494 3.14110 D45 0.00445 0.00001 0.00000 -0.00109 -0.00085 0.00360 D46 -2.56101 -0.00023 0.00000 -0.00655 -0.00683 -2.56784 D47 0.98551 -0.00213 0.00000 -0.11474 -0.11334 0.87217 D48 0.14351 -0.00067 0.00000 -0.09037 -0.09133 0.05217 D49 1.47924 0.00079 0.00000 0.01758 0.01725 1.49649 D50 -1.25743 -0.00111 0.00000 -0.09061 -0.08926 -1.34669 D51 -2.09943 0.00035 0.00000 -0.06624 -0.06726 -2.16669 Item Value Threshold Converged? Maximum Force 0.003911 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.174162 0.001800 NO RMS Displacement 0.037428 0.001200 NO Predicted change in Energy=-9.244490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537638 -0.440099 0.633487 2 6 0 0.869628 0.983435 0.503495 3 6 0 2.021929 1.309431 -0.335737 4 6 0 2.774587 0.343550 -0.912766 5 6 0 2.455988 -1.058306 -0.737395 6 6 0 1.384285 -1.430756 0.007399 7 6 0 -0.605581 -0.804314 1.464690 8 6 0 0.035781 1.939897 0.997594 9 1 0 2.258880 2.365903 -0.457233 10 1 0 3.643811 0.589601 -1.523211 11 1 0 3.103209 -1.791108 -1.214738 12 1 0 1.132895 -2.480674 0.158513 13 1 0 -0.844353 -1.866488 1.591740 14 1 0 0.138692 2.979900 0.723958 15 16 0 -1.387993 -0.009759 -0.069033 16 8 0 -3.049042 -0.111376 -0.519323 17 8 0 -2.315795 -1.356946 -0.677155 18 1 0 -0.693396 1.808424 1.777318 19 1 0 -0.810634 -0.264780 2.393870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467504 0.000000 3 C 2.490658 1.462321 0.000000 4 C 2.830009 2.458479 1.353655 0.000000 5 C 2.437533 2.867935 2.440475 1.448261 0.000000 6 C 1.445752 2.517797 2.834247 2.434708 1.357197 7 C 1.459623 2.509220 3.822731 4.288989 3.779801 8 C 2.459434 1.361710 2.473873 3.701197 4.225732 9 H 3.467852 2.182713 1.089513 2.136206 3.441301 10 H 3.919176 3.458140 2.135123 1.090290 2.178079 11 H 3.438505 3.954655 3.399287 2.180812 1.088002 12 H 2.178044 3.491185 3.924228 3.437882 2.139242 13 H 2.205160 3.499153 4.692250 4.924789 4.119500 14 H 3.444378 2.137462 2.731300 4.071505 4.879807 15 S 2.094464 2.532010 3.665919 4.261899 4.040092 16 O 3.781706 4.195324 5.269454 5.854606 5.590133 17 O 3.271158 4.125317 5.103136 5.372075 4.781499 18 H 2.807072 2.178595 3.476635 4.627021 4.945760 19 H 2.224302 2.820433 4.237017 4.915050 4.594053 6 7 8 9 10 6 C 0.000000 7 C 2.544739 0.000000 8 C 3.763010 2.856609 0.000000 9 H 3.923699 4.684997 2.690757 0.000000 10 H 3.395595 5.378465 4.603872 2.491905 0.000000 11 H 2.139666 4.680622 5.312619 4.308996 2.460727 12 H 1.090120 2.745648 4.631324 5.013611 4.308071 13 H 2.768904 1.096069 3.951735 5.633958 5.989900 14 H 4.638840 3.927200 1.080312 2.503478 4.800953 15 S 3.116183 1.896257 2.639315 4.369685 5.271898 16 O 4.655382 3.222883 4.003110 5.857883 6.803928 17 O 3.763596 2.796022 4.382222 5.902171 6.326275 18 H 4.235759 2.632840 1.075618 3.744320 5.584835 19 H 3.445637 1.093855 2.743466 4.946837 5.992960 11 12 13 14 15 11 H 0.000000 12 H 2.498690 0.000000 13 H 4.844094 2.518110 0.000000 14 H 5.942172 5.579071 5.020647 0.000000 15 S 4.965555 3.537241 2.549736 3.449298 0.000000 16 O 6.415239 4.854033 3.521031 4.611223 1.723999 17 O 5.462884 3.722173 2.751847 5.176471 1.745149 18 H 6.026876 4.934798 3.682690 1.781655 2.682772 19 H 5.538040 3.699231 1.791652 3.770646 2.542493 16 17 18 19 16 O 0.000000 17 O 1.453962 0.000000 18 H 3.809103 4.321596 0.000000 19 H 3.677051 3.590200 2.166116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445648 -0.240778 0.738563 2 6 0 0.978736 1.032883 0.241400 3 6 0 2.214846 0.962162 -0.536683 4 6 0 2.861007 -0.210514 -0.735911 5 6 0 2.341340 -1.451714 -0.200347 6 6 0 1.184328 -1.462194 0.509017 7 6 0 -0.786273 -0.209714 1.520807 8 6 0 0.256163 2.181347 0.356173 9 1 0 2.602701 1.901076 -0.930442 10 1 0 3.792068 -0.257034 -1.301327 11 1 0 2.909336 -2.361810 -0.381607 12 1 0 0.781271 -2.384481 0.927698 13 1 0 -1.177061 -1.152185 1.921307 14 1 0 0.518682 3.074913 -0.191272 15 16 0 -1.354663 0.179184 -0.245964 16 8 0 -2.982657 0.139114 -0.811829 17 8 0 -2.420355 -1.172526 -0.533580 18 1 0 -0.531119 2.370646 1.064203 19 1 0 -0.971953 0.600357 2.232022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8774901 0.7542761 0.6489459 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 337.7843826500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009783 0.000330 0.000920 Ang= 1.13 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) = 0.142227637687 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0042 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 -0.000920659 -0.000076421 0.000232967 2 6 0.000059266 -0.000776159 -0.000284674 3 6 -0.000038248 0.000731272 -0.000085151 4 6 0.000233899 0.000277205 -0.000216226 5 6 -0.000688076 -0.000545452 0.000427307 6 6 0.000303593 -0.000165811 -0.000536168 7 6 0.000776012 0.000852454 -0.000519982 8 6 0.000711513 -0.000002694 0.000559146 9 1 0.000016188 0.000036412 0.000035063 10 1 0.000008674 -0.000012030 -0.000024792 11 1 0.000025515 -0.000075711 -0.000006358 12 1 0.000014528 -0.000051458 0.000081175 13 1 -0.000165143 0.000307328 0.000291003 14 1 0.000137012 0.000158577 0.000131112 15 16 -0.000732719 0.000180896 0.001513405 16 8 -0.000872770 0.000024311 -0.001194667 17 8 0.001031881 -0.000532658 -0.000156395 18 1 -0.000385725 -0.000253655 -0.000130634 19 1 0.000485259 -0.000076404 -0.000116132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513405 RMS 0.000482862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151504 RMS 0.000322277 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02718 0.00124 0.00470 0.00631 0.00755 Eigenvalues --- 0.01024 0.01126 0.01703 0.01762 0.01910 Eigenvalues --- 0.02041 0.02184 0.02471 0.02680 0.02747 Eigenvalues --- 0.02849 0.03028 0.03433 0.04307 0.04472 Eigenvalues --- 0.08520 0.09035 0.10060 0.10388 0.10554 Eigenvalues --- 0.10921 0.11025 0.11074 0.11515 0.11885 Eigenvalues --- 0.13825 0.14725 0.18978 0.21738 0.23846 Eigenvalues --- 0.25846 0.25956 0.26541 0.26649 0.27617 Eigenvalues --- 0.27719 0.27918 0.28637 0.37685 0.38859 Eigenvalues --- 0.40973 0.56989 0.64468 0.68578 0.71636 Eigenvalues --- 1.07202 Eigenvectors required to have negative eigenvalues: D27 D23 R7 D25 A9 1 0.34027 0.32899 -0.30582 0.24876 -0.23729 D12 D11 D20 D21 D32 1 -0.23573 -0.20859 -0.19794 -0.18946 -0.18454 RFO step: Lambda0=1.198855646D-04 Lambda=-2.99359214D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03258020 RMS(Int)= 0.00094976 Iteration 2 RMS(Cart)= 0.00082363 RMS(Int)= 0.00051281 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00051281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77318 -0.00022 0.00000 -0.00257 -0.00297 2.77021 R2 2.73208 0.00017 0.00000 -0.00038 -0.00032 2.73176 R3 2.75829 -0.00113 0.00000 -0.01307 -0.01321 2.74508 R4 3.95796 -0.00027 0.00000 0.02909 0.02955 3.98752 R5 2.76339 0.00025 0.00000 -0.00116 -0.00127 2.76212 R6 2.57326 -0.00015 0.00000 0.00550 0.00550 2.57875 R7 4.78481 0.00044 0.00000 -0.04260 -0.04275 4.74206 R8 2.55804 0.00029 0.00000 0.00169 0.00163 2.55967 R9 2.05888 0.00003 0.00000 -0.00009 -0.00009 2.05879 R10 2.73682 0.00058 0.00000 0.00018 0.00022 2.73703 R11 2.06035 0.00002 0.00000 0.00002 0.00002 2.06037 R12 2.56473 -0.00058 0.00000 -0.00071 -0.00061 2.56412 R13 2.05603 0.00007 0.00000 0.00103 0.00103 2.05705 R14 2.06003 0.00006 0.00000 0.00019 0.00019 2.06022 R15 2.07127 -0.00023 0.00000 -0.00200 -0.00200 2.06927 R16 3.58341 -0.00002 0.00000 0.02964 0.02971 3.61312 R17 2.06709 -0.00023 0.00000 -0.00144 -0.00144 2.06564 R18 2.04149 0.00013 0.00000 0.00068 0.00068 2.04217 R19 2.03262 0.00020 0.00000 0.00217 0.00217 2.03479 R20 3.25789 0.00115 0.00000 0.00634 0.00634 3.26422 R21 3.29785 -0.00008 0.00000 -0.00227 -0.00227 3.29558 A1 2.08730 0.00011 0.00000 0.00177 0.00133 2.08863 A2 2.05973 -0.00030 0.00000 -0.00474 -0.00507 2.05465 A3 2.13447 0.00019 0.00000 0.00504 0.00518 2.13965 A4 2.13405 -0.00057 0.00000 -0.00575 -0.00581 2.12823 A5 2.03237 0.00011 0.00000 0.00126 0.00187 2.03423 A6 2.10677 0.00005 0.00000 -0.00641 -0.00658 2.10020 A7 2.13434 -0.00015 0.00000 0.00296 0.00238 2.13672 A8 2.29199 -0.00028 0.00000 -0.02607 -0.02628 2.26571 A9 1.38124 0.00048 0.00000 -0.01555 -0.01568 1.36556 A10 2.12200 -0.00023 0.00000 -0.00222 -0.00246 2.11954 A11 2.03929 0.00010 0.00000 0.00151 0.00163 2.04092 A12 2.12168 0.00014 0.00000 0.00075 0.00087 2.12255 A13 2.11383 -0.00006 0.00000 0.00015 0.00005 2.11388 A14 2.11873 0.00005 0.00000 -0.00003 0.00003 2.11875 A15 2.05062 0.00001 0.00000 -0.00012 -0.00007 2.05055 A16 2.10110 0.00009 0.00000 0.00145 0.00153 2.10263 A17 2.05777 -0.00001 0.00000 -0.00043 -0.00047 2.05731 A18 2.12430 -0.00009 0.00000 -0.00102 -0.00106 2.12323 A19 2.10834 -0.00001 0.00000 -0.00257 -0.00247 2.10588 A20 2.05429 -0.00002 0.00000 0.00064 0.00058 2.05486 A21 2.12055 0.00002 0.00000 0.00191 0.00185 2.12240 A22 2.06967 -0.00034 0.00000 0.00779 0.00713 2.07681 A23 2.10305 0.00026 0.00000 -0.00368 -0.00306 2.09999 A24 1.99317 -0.00045 0.00000 -0.00870 -0.00892 1.98425 A25 1.91632 -0.00007 0.00000 -0.00019 -0.00020 1.91612 A26 1.98562 0.00057 0.00000 -0.00142 -0.00133 1.98430 A27 2.12463 0.00010 0.00000 -0.00033 -0.00039 2.12424 A28 2.20471 -0.00018 0.00000 -0.00476 -0.00481 2.19990 A29 1.94536 0.00009 0.00000 0.00282 0.00276 1.94812 A30 2.03427 -0.00071 0.00000 -0.01984 -0.01990 2.01438 A31 1.17405 -0.00057 0.00000 -0.00014 -0.00049 1.17356 A32 2.79712 0.00021 0.00000 0.00081 -0.00262 2.79450 A33 2.59757 -0.00086 0.00000 -0.01555 -0.01592 2.58165 A34 2.19457 0.00041 0.00000 0.04746 0.04634 2.24091 A35 1.74949 0.00020 0.00000 -0.01436 -0.01427 1.73522 A36 0.86485 0.00063 0.00000 -0.00188 -0.00127 0.86358 A37 2.89913 -0.00007 0.00000 -0.02172 -0.02117 2.87796 A38 2.97493 0.00008 0.00000 0.06695 0.06686 3.04179 D1 0.05964 0.00002 0.00000 0.00305 0.00313 0.06277 D2 3.05533 0.00009 0.00000 -0.01307 -0.01304 3.04229 D3 3.14035 -0.00012 0.00000 0.04059 0.04052 -3.10232 D4 -0.14715 -0.00005 0.00000 0.02448 0.02435 -0.12280 D5 -0.03993 -0.00005 0.00000 0.00010 0.00007 -0.03986 D6 3.09773 -0.00009 0.00000 -0.00582 -0.00585 3.09188 D7 -3.11793 0.00011 0.00000 -0.03876 -0.03884 3.12642 D8 0.01973 0.00007 0.00000 -0.04468 -0.04475 -0.02502 D9 1.86722 0.00008 0.00000 -0.04383 -0.04373 1.82349 D10 -1.27831 0.00003 0.00000 -0.04975 -0.04964 -1.32796 D11 -3.11113 0.00039 0.00000 -0.03943 -0.03928 3.13278 D12 -0.66383 0.00012 0.00000 -0.03326 -0.03317 -0.69699 D13 -0.03217 0.00025 0.00000 -0.00094 -0.00088 -0.03305 D14 2.41513 -0.00003 0.00000 0.00523 0.00524 2.42037 D15 0.63870 -0.00049 0.00000 0.01712 0.01679 0.65549 D16 -0.04860 0.00002 0.00000 -0.00297 -0.00306 -0.05166 D17 3.11524 -0.00002 0.00000 -0.00536 -0.00545 3.10980 D18 -3.04179 -0.00007 0.00000 0.01427 0.01430 -3.02749 D19 0.12206 -0.00011 0.00000 0.01188 0.01191 0.13396 D20 -1.20925 0.00029 0.00000 -0.03063 -0.03053 -1.23978 D21 1.95459 0.00025 0.00000 -0.03302 -0.03292 1.92167 D22 -2.89562 -0.00021 0.00000 0.02094 0.02085 -2.87478 D23 0.39787 -0.00031 0.00000 0.04092 0.04082 0.43869 D24 0.09137 -0.00011 0.00000 0.00366 0.00360 0.09497 D25 -2.89832 -0.00021 0.00000 0.02364 0.02357 -2.87475 D26 -2.21912 -0.00005 0.00000 0.04523 0.04539 -2.17373 D27 1.07437 -0.00015 0.00000 0.06521 0.06537 1.13974 D28 2.35172 0.00041 0.00000 0.02135 0.02131 2.37303 D29 -1.57464 0.00037 0.00000 0.19767 0.19699 -1.37765 D30 1.10694 0.00019 0.00000 0.03728 0.03697 1.14391 D31 -1.77162 0.00055 0.00000 0.00168 0.00210 -1.76951 D32 0.58521 0.00051 0.00000 0.17801 0.17779 0.76300 D33 -3.01640 0.00034 0.00000 0.01761 0.01777 -2.99863 D34 0.01595 -0.00002 0.00000 -0.00003 -0.00001 0.01594 D35 -3.12202 -0.00003 0.00000 -0.00094 -0.00093 -3.12295 D36 3.13424 0.00002 0.00000 0.00248 0.00250 3.13674 D37 -0.00373 0.00002 0.00000 0.00157 0.00158 -0.00215 D38 0.00717 -0.00001 0.00000 0.00327 0.00328 0.01045 D39 -3.12881 0.00003 0.00000 0.00342 0.00342 -3.12539 D40 -3.13791 -0.00001 0.00000 0.00414 0.00416 -3.13375 D41 0.00929 0.00003 0.00000 0.00429 0.00430 0.01360 D42 0.00534 0.00004 0.00000 -0.00327 -0.00327 0.00207 D43 -3.13217 0.00009 0.00000 0.00289 0.00289 -3.12928 D44 3.14110 0.00000 0.00000 -0.00342 -0.00342 3.13769 D45 0.00360 0.00005 0.00000 0.00273 0.00274 0.00634 D46 -2.56784 -0.00001 0.00000 -0.01120 -0.01033 -2.57816 D47 0.87217 -0.00008 0.00000 -0.05570 -0.05781 0.81436 D48 0.05217 -0.00089 0.00000 -0.02139 -0.02076 0.03141 D49 1.49649 -0.00002 0.00000 -0.00190 -0.00101 1.49547 D50 -1.34669 -0.00009 0.00000 -0.04639 -0.04849 -1.39519 D51 -2.16669 -0.00090 0.00000 -0.01208 -0.01145 -2.17814 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.197845 0.001800 NO RMS Displacement 0.032626 0.001200 NO Predicted change in Energy=-1.060102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553182 -0.448104 0.664158 2 6 0 0.873196 0.975226 0.520380 3 6 0 2.004275 1.306543 -0.344090 4 6 0 2.752498 0.341175 -0.929707 5 6 0 2.448106 -1.061713 -0.737243 6 6 0 1.393295 -1.438155 0.028766 7 6 0 -0.596858 -0.803371 1.477381 8 6 0 0.027604 1.925110 1.015227 9 1 0 2.228629 2.363992 -0.479722 10 1 0 3.606538 0.588876 -1.560590 11 1 0 3.093328 -1.793411 -1.220188 12 1 0 1.154190 -2.488720 0.195265 13 1 0 -0.859716 -1.860163 1.592028 14 1 0 0.103399 2.962085 0.720628 15 16 0 -1.370958 0.017695 -0.066085 16 8 0 -3.003269 -0.071856 -0.624019 17 8 0 -2.286067 -1.334064 -0.679827 18 1 0 -0.670019 1.792626 1.824667 19 1 0 -0.800826 -0.268236 2.408443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465929 0.000000 3 C 2.490185 1.461650 0.000000 4 C 2.828490 2.456938 1.354518 0.000000 5 C 2.435401 2.865497 2.441350 1.448376 0.000000 6 C 1.445585 2.517260 2.836492 2.435595 1.356874 7 C 1.452632 2.498063 3.812531 4.280449 3.774004 8 C 2.455937 1.364618 2.477418 3.703602 4.225056 9 H 3.467488 2.183134 1.089463 2.137455 3.442375 10 H 3.917629 3.457002 2.135922 1.090300 2.178143 11 H 3.436998 3.952709 3.400485 2.181056 1.088545 12 H 2.178345 3.490499 3.926522 3.439253 2.140126 13 H 2.202529 3.491539 4.688180 4.924746 4.123677 14 H 3.440186 2.140163 2.736380 4.075598 4.879958 15 S 2.110103 2.509389 3.623619 4.225325 4.025024 16 O 3.801223 4.175286 5.201331 5.778658 5.541671 17 O 3.263825 4.093197 5.049016 5.315637 4.742348 18 H 2.804260 2.179638 3.477303 4.626760 4.943009 19 H 2.215451 2.813064 4.233788 4.913323 4.591352 6 7 8 9 10 6 C 0.000000 7 C 2.542075 0.000000 8 C 3.761619 2.836926 0.000000 9 H 3.925897 4.673952 2.696665 0.000000 10 H 3.396079 5.369931 4.607508 2.493581 0.000000 11 H 2.139207 4.677022 5.312546 4.310452 2.460599 12 H 1.090220 2.747798 4.628546 5.015859 4.309134 13 H 2.774515 1.095010 3.930436 5.627922 5.990343 14 H 4.637307 3.904062 1.080671 2.512998 4.807084 15 S 3.125634 1.911980 2.600662 4.316622 5.228313 16 O 4.650018 3.277470 3.982611 5.772948 6.708448 17 O 3.748418 2.790807 4.341485 5.839361 6.260690 18 H 4.233258 2.620146 1.076765 3.746842 5.585510 19 H 3.441765 1.093092 2.727290 4.944464 5.992723 11 12 13 14 15 11 H 0.000000 12 H 2.499444 0.000000 13 H 4.851760 2.530187 0.000000 14 H 5.943163 5.575971 4.994097 0.000000 15 S 4.953979 3.567463 2.556767 3.385569 0.000000 16 O 6.362992 4.878209 3.564228 4.545796 1.727353 17 O 5.425945 3.732879 2.733602 5.111528 1.743948 18 H 6.024416 4.930783 3.665102 1.784576 2.686380 19 H 5.536927 3.694699 1.790038 3.755172 2.555405 16 17 18 19 16 O 0.000000 17 O 1.452811 0.000000 18 H 3.862177 4.319756 0.000000 19 H 3.753017 3.588780 2.145940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457809 -0.242675 0.772331 2 6 0 0.964369 1.033198 0.258041 3 6 0 2.175437 0.974075 -0.558194 4 6 0 2.826249 -0.194239 -0.773147 5 6 0 2.335019 -1.438017 -0.216818 6 6 0 1.199274 -1.458786 0.525311 7 6 0 -0.772198 -0.219380 1.544782 8 6 0 0.220286 2.170374 0.381940 9 1 0 2.540140 1.914908 -0.968992 10 1 0 3.739139 -0.234793 -1.367908 11 1 0 2.907851 -2.343285 -0.409905 12 1 0 0.819101 -2.382438 0.962249 13 1 0 -1.173760 -1.161699 1.931862 14 1 0 0.444241 3.060664 -0.188216 15 16 0 -1.346894 0.188046 -0.232686 16 8 0 -2.943187 0.111151 -0.888192 17 8 0 -2.390854 -1.179932 -0.515775 18 1 0 -0.533094 2.356399 1.128422 19 1 0 -0.958451 0.584460 2.261720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8471135 0.7624646 0.6602272 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1409524790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001064 -0.000611 -0.003572 Ang= -0.43 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) = 0.142183249587 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0042 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 -0.000040329 -0.000291929 0.000031488 2 6 -0.000067928 0.000746324 -0.000696975 3 6 0.000061910 0.000101927 -0.000061354 4 6 -0.000093137 0.000336115 -0.000007973 5 6 0.000184193 -0.000207510 0.000015176 6 6 0.000186016 -0.000131301 0.000068176 7 6 0.000458769 0.000025063 0.000350761 8 6 0.001099401 -0.000271053 0.000499530 9 1 0.000074630 0.000019070 0.000101634 10 1 0.000004469 0.000020312 -0.000007541 11 1 -0.000012230 0.000012152 -0.000022788 12 1 -0.000121918 -0.000000549 -0.000142007 13 1 -0.000064113 -0.000057398 0.000175830 14 1 0.000140592 -0.000014744 0.000183748 15 16 -0.000643253 -0.000095023 0.000803293 16 8 -0.000722976 0.000978344 -0.000266031 17 8 0.000472493 -0.001268586 -0.000229565 18 1 -0.000429988 -0.000183285 -0.000478413 19 1 -0.000486603 0.000282071 -0.000316987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268586 RMS 0.000392635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130296 RMS 0.000275849 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01997 0.00002 0.00586 0.00663 0.00764 Eigenvalues --- 0.01023 0.01151 0.01708 0.01782 0.01915 Eigenvalues --- 0.02041 0.02121 0.02316 0.02683 0.02754 Eigenvalues --- 0.02849 0.03032 0.03321 0.04306 0.04475 Eigenvalues --- 0.08523 0.09031 0.09661 0.10296 0.10403 Eigenvalues --- 0.10922 0.11025 0.11077 0.11520 0.11937 Eigenvalues --- 0.13672 0.14725 0.18968 0.21729 0.23926 Eigenvalues --- 0.25845 0.25957 0.26541 0.26652 0.27609 Eigenvalues --- 0.27716 0.27917 0.28691 0.37699 0.38861 Eigenvalues --- 0.40996 0.57041 0.64470 0.68599 0.71650 Eigenvalues --- 1.07511 Eigenvectors required to have negative eigenvalues: D27 D23 R7 D32 D12 1 -0.31996 -0.31162 0.27665 0.26262 0.24232 D25 A9 D11 D20 D21 1 -0.23505 0.23389 0.20403 0.19090 0.18301 RFO step: Lambda0=5.649027152D-05 Lambda=-1.73953370D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.05588199 RMS(Int)= 0.01502628 Iteration 2 RMS(Cart)= 0.01193111 RMS(Int)= 0.00364581 Iteration 3 RMS(Cart)= 0.00052318 RMS(Int)= 0.00362630 Iteration 4 RMS(Cart)= 0.00000879 RMS(Int)= 0.00362629 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00362629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77021 0.00035 0.00000 -0.00176 -0.00333 2.76688 R2 2.73176 0.00027 0.00000 0.00197 0.00235 2.73411 R3 2.74508 0.00026 0.00000 -0.03180 -0.03019 2.71488 R4 3.98752 0.00020 0.00000 0.11278 0.11165 4.09917 R5 2.76212 0.00001 0.00000 -0.00247 -0.00339 2.75873 R6 2.57875 -0.00075 0.00000 0.00325 0.00325 2.58200 R7 4.74206 0.00063 0.00000 -0.01921 -0.01956 4.72250 R8 2.55967 -0.00016 0.00000 0.00013 -0.00022 2.55945 R9 2.05879 0.00002 0.00000 0.00036 0.00036 2.05915 R10 2.73703 0.00026 0.00000 0.00157 0.00213 2.73916 R11 2.06037 0.00001 0.00000 0.00009 0.00009 2.06046 R12 2.56412 0.00022 0.00000 0.00080 0.00171 2.56583 R13 2.05705 -0.00001 0.00000 0.00131 0.00131 2.05836 R14 2.06022 0.00001 0.00000 0.00025 0.00025 2.06047 R15 2.06927 0.00009 0.00000 -0.00345 -0.00345 2.06582 R16 3.61312 -0.00019 0.00000 0.07158 0.07287 3.68598 R17 2.06564 -0.00004 0.00000 -0.00215 -0.00215 2.06349 R18 2.04217 -0.00005 0.00000 0.00133 0.00133 2.04350 R19 2.03479 -0.00006 0.00000 0.00313 0.00313 2.03792 R20 3.26422 0.00072 0.00000 0.00825 0.00825 3.27248 R21 3.29558 0.00082 0.00000 0.00043 0.00043 3.29601 A1 2.08863 -0.00023 0.00000 -0.00739 -0.01099 2.07764 A2 2.05465 -0.00009 0.00000 -0.00405 -0.00388 2.05077 A3 2.13965 0.00032 0.00000 0.01321 0.01352 2.15316 A4 2.12823 0.00010 0.00000 -0.01369 -0.01534 2.11289 A5 2.03423 0.00018 0.00000 0.01154 0.01612 2.05035 A6 2.10020 -0.00006 0.00000 -0.00861 -0.01299 2.08721 A7 2.13672 -0.00009 0.00000 -0.00153 -0.00161 2.13511 A8 2.26571 0.00022 0.00000 -0.01801 -0.01859 2.24711 A9 1.36556 0.00006 0.00000 -0.02601 -0.02717 1.33838 A10 2.11954 0.00001 0.00000 -0.00507 -0.00717 2.11237 A11 2.04092 -0.00001 0.00000 0.00277 0.00383 2.04475 A12 2.12255 0.00000 0.00000 0.00230 0.00334 2.12589 A13 2.11388 0.00002 0.00000 -0.00147 -0.00208 2.11180 A14 2.11875 -0.00003 0.00000 0.00088 0.00118 2.11993 A15 2.05055 0.00001 0.00000 0.00060 0.00090 2.05145 A16 2.10263 0.00001 0.00000 0.00343 0.00418 2.10681 A17 2.05731 -0.00002 0.00000 -0.00164 -0.00201 2.05530 A18 2.12323 0.00001 0.00000 -0.00178 -0.00215 2.12108 A19 2.10588 0.00001 0.00000 0.00053 0.00110 2.10698 A20 2.05486 -0.00002 0.00000 -0.00096 -0.00125 2.05362 A21 2.12240 0.00001 0.00000 0.00042 0.00014 2.12254 A22 2.07681 -0.00003 0.00000 0.00838 0.00263 2.07944 A23 2.09999 0.00014 0.00000 0.01721 0.02421 2.12420 A24 1.98425 -0.00001 0.00000 -0.00857 -0.00985 1.97440 A25 1.91612 0.00005 0.00000 0.00563 0.00371 1.91983 A26 1.98430 -0.00030 0.00000 -0.06254 -0.06143 1.92287 A27 2.12424 0.00001 0.00000 -0.00033 -0.00033 2.12391 A28 2.19990 0.00001 0.00000 -0.00095 -0.00095 2.19895 A29 1.94812 0.00001 0.00000 0.00161 0.00161 1.94973 A30 2.01438 -0.00065 0.00000 0.05128 0.05001 2.06439 A31 1.17356 0.00000 0.00000 -0.01429 -0.01426 1.15930 A32 2.79450 -0.00051 0.00000 -0.09692 -0.10254 2.69197 A33 2.58165 -0.00068 0.00000 0.05707 0.05373 2.63538 A34 2.24091 0.00036 0.00000 0.14562 0.15186 2.39277 A35 1.73522 -0.00031 0.00000 0.02009 0.02285 1.75807 A36 0.86358 0.00113 0.00000 0.00290 0.00566 0.86924 A37 2.87796 0.00048 0.00000 0.05417 0.05568 2.93363 A38 3.04179 0.00027 0.00000 0.14940 0.16193 3.20372 D1 0.06277 -0.00004 0.00000 -0.03214 -0.03190 0.03087 D2 3.04229 0.00015 0.00000 -0.02287 -0.02152 3.02077 D3 -3.10232 -0.00010 0.00000 0.05030 0.05054 -3.05178 D4 -0.12280 0.00009 0.00000 0.05958 0.06092 -0.06188 D5 -0.03986 0.00000 0.00000 0.02606 0.02570 -0.01415 D6 3.09188 0.00005 0.00000 0.02456 0.02462 3.11650 D7 3.12642 0.00007 0.00000 -0.06031 -0.06159 3.06483 D8 -0.02502 0.00012 0.00000 -0.06180 -0.06267 -0.08770 D9 1.82349 0.00006 0.00000 -0.05753 -0.05789 1.76560 D10 -1.32796 0.00011 0.00000 -0.05902 -0.05897 -1.38693 D11 3.13278 0.00016 0.00000 -0.05755 -0.05802 3.07476 D12 -0.69699 0.00044 0.00000 -0.00586 -0.00543 -0.70242 D13 -0.03305 0.00009 0.00000 0.02717 0.02792 -0.00512 D14 2.42037 0.00036 0.00000 0.07886 0.08051 2.50088 D15 0.65549 -0.00007 0.00000 0.07419 0.07190 0.72739 D16 -0.05166 0.00006 0.00000 0.02195 0.02204 -0.02962 D17 3.10980 0.00010 0.00000 0.02162 0.02211 3.13190 D18 -3.02749 -0.00014 0.00000 0.01314 0.01243 -3.01506 D19 0.13396 -0.00010 0.00000 0.01281 0.01250 0.14646 D20 -1.23978 0.00005 0.00000 -0.04362 -0.04532 -1.28510 D21 1.92167 0.00009 0.00000 -0.04395 -0.04525 1.87642 D22 -2.87478 -0.00019 0.00000 -0.01352 -0.01478 -2.88955 D23 0.43869 -0.00042 0.00000 -0.01626 -0.01751 0.42118 D24 0.09497 0.00004 0.00000 -0.00251 -0.00227 0.09270 D25 -2.87475 -0.00019 0.00000 -0.00525 -0.00500 -2.87975 D26 -2.17373 -0.00024 0.00000 0.03676 0.03777 -2.13596 D27 1.13974 -0.00048 0.00000 0.03403 0.03504 1.17478 D28 2.37303 0.00016 0.00000 0.02606 0.03090 2.40392 D29 -1.37765 0.00008 0.00000 0.28858 0.27606 -1.10159 D30 1.14391 0.00012 0.00000 0.06721 0.06633 1.21024 D31 -1.76951 0.00016 0.00000 -0.00343 0.00179 -1.76772 D32 0.76300 0.00008 0.00000 0.25909 0.24695 1.00995 D33 -2.99863 0.00012 0.00000 0.03772 0.03723 -2.96140 D34 0.01594 -0.00006 0.00000 -0.00472 -0.00503 0.01091 D35 -3.12295 -0.00002 0.00000 -0.00529 -0.00522 -3.12816 D36 3.13674 -0.00009 0.00000 -0.00438 -0.00511 3.13163 D37 -0.00215 -0.00005 0.00000 -0.00494 -0.00529 -0.00744 D38 0.01045 0.00001 0.00000 -0.00342 -0.00310 0.00735 D39 -3.12539 0.00000 0.00000 -0.00657 -0.00644 -3.13184 D40 -3.13375 -0.00003 0.00000 -0.00287 -0.00292 -3.13667 D41 0.01360 -0.00004 0.00000 -0.00602 -0.00626 0.00733 D42 0.00207 0.00003 0.00000 -0.00742 -0.00746 -0.00539 D43 -3.12928 -0.00003 0.00000 -0.00586 -0.00633 -3.13561 D44 3.13769 0.00003 0.00000 -0.00415 -0.00399 3.13370 D45 0.00634 -0.00002 0.00000 -0.00259 -0.00286 0.00348 D46 -2.57816 -0.00006 0.00000 -0.01388 -0.00570 -2.58387 D47 0.81436 0.00041 0.00000 -0.01210 -0.02739 0.78697 D48 0.03141 -0.00068 0.00000 0.04635 0.04965 0.08106 D49 1.49547 0.00014 0.00000 0.04027 0.04702 1.54249 D50 -1.39519 0.00061 0.00000 0.04206 0.02533 -1.36985 D51 -2.17814 -0.00047 0.00000 0.10051 0.10238 -2.07576 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.338347 0.001800 NO RMS Displacement 0.060515 0.001200 NO Predicted change in Energy=-4.360032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594773 -0.472004 0.723841 2 6 0 0.878022 0.951272 0.529311 3 6 0 1.980644 1.303136 -0.360404 4 6 0 2.732390 0.345091 -0.953226 5 6 0 2.457964 -1.061214 -0.734018 6 6 0 1.432728 -1.451139 0.066244 7 6 0 -0.558561 -0.817803 1.507562 8 6 0 0.013390 1.885285 1.026207 9 1 0 2.180933 2.363911 -0.508691 10 1 0 3.565271 0.599936 -1.609139 11 1 0 3.101464 -1.786956 -1.229639 12 1 0 1.216594 -2.504676 0.245720 13 1 0 -0.831406 -1.870682 1.617382 14 1 0 0.055050 2.920207 0.715452 15 16 0 -1.368196 0.024457 -0.054390 16 8 0 -2.928952 0.073320 -0.803064 17 8 0 -2.379129 -1.272706 -0.635366 18 1 0 -0.668640 1.743064 1.849374 19 1 0 -0.823811 -0.266964 2.412317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464168 0.000000 3 C 2.499469 1.459855 0.000000 4 C 2.837182 2.450317 1.354404 0.000000 5 C 2.438032 2.853474 2.440814 1.449502 0.000000 6 C 1.446826 2.508727 2.840470 2.440263 1.357781 7 C 1.436655 2.479995 3.799374 4.270616 3.766079 8 C 2.446681 1.366336 2.476222 3.699096 4.213809 9 H 3.475263 2.184165 1.089655 2.139474 3.443689 10 H 3.926284 3.452204 2.136556 1.090348 2.179768 11 H 3.439285 3.941509 3.400070 2.181340 1.089236 12 H 2.178765 3.484055 3.930724 3.443296 2.141137 13 H 2.188310 3.474114 4.678929 4.921211 4.123623 14 H 3.434890 2.142110 2.735013 4.072328 4.871003 15 S 2.169186 2.499038 3.597693 4.210169 4.034858 16 O 3.878848 4.127842 5.080603 5.669850 5.505525 17 O 3.366402 4.112370 5.071310 5.370841 4.842719 18 H 2.787394 2.182124 3.477838 4.623408 4.930876 19 H 2.214808 2.815323 4.244780 4.934375 4.615224 6 7 8 9 10 6 C 0.000000 7 C 2.538453 0.000000 8 C 3.750704 2.804553 0.000000 9 H 3.930009 4.657619 2.698747 0.000000 10 H 3.400229 5.360019 4.605760 2.497795 0.000000 11 H 2.139338 4.671971 5.301924 4.312405 2.460974 12 H 1.090352 2.754807 4.618292 5.020182 4.312239 13 H 2.776391 1.093187 3.894927 5.614815 5.987083 14 H 4.629053 3.869971 1.081373 2.515427 4.807185 15 S 3.168140 1.950539 2.557177 4.275016 5.204568 16 O 4.701482 3.428096 3.909837 5.607530 6.565213 17 O 3.879994 2.848428 4.296264 5.833969 6.308004 18 H 4.218795 2.585922 1.078423 3.750466 5.585164 19 H 3.463855 1.091953 2.693397 4.947957 6.015618 11 12 13 14 15 11 H 0.000000 12 H 2.498909 0.000000 13 H 4.855925 2.545134 0.000000 14 H 5.934762 5.567692 4.954987 0.000000 15 S 4.963899 3.628735 2.583508 3.317177 0.000000 16 O 6.325229 4.993152 3.746652 4.394875 1.731721 17 O 5.536652 3.901703 2.797838 5.032938 1.744176 18 H 6.012907 4.916209 3.624840 1.787505 2.658441 19 H 5.566148 3.723540 1.789941 3.716155 2.542818 16 17 18 19 16 O 0.000000 17 O 1.463631 0.000000 18 H 3.864257 4.265510 0.000000 19 H 3.858249 3.566357 2.093130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507731 -0.281577 0.826709 2 6 0 0.943268 1.013458 0.300418 3 6 0 2.116195 1.027335 -0.568619 4 6 0 2.793172 -0.112490 -0.845945 5 6 0 2.366983 -1.385598 -0.299486 6 6 0 1.271239 -1.465854 0.498305 7 6 0 -0.710041 -0.312534 1.588319 8 6 0 0.156129 2.115218 0.483202 9 1 0 2.430208 1.992616 -0.964823 10 1 0 3.677294 -0.108376 -1.484045 11 1 0 2.955544 -2.267448 -0.549230 12 1 0 0.940767 -2.414762 0.921660 13 1 0 -1.093558 -1.273843 1.940254 14 1 0 0.317435 3.027500 -0.074553 15 16 0 -1.356095 0.165703 -0.188900 16 8 0 -2.867220 0.155016 -1.034622 17 8 0 -2.465809 -1.144746 -0.494527 18 1 0 -0.574396 2.249514 1.265055 19 1 0 -0.959586 0.473649 2.303864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8119475 0.7551638 0.6677907 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 337.6682228722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.020137 -0.003683 -0.006786 Ang= -2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142494572390 A.U. after 18 cycles NFock= 17 Conv=0.90D-08 -V/T= 1.0042 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 -0.000973625 -0.000171078 -0.001362922 2 6 -0.000625428 0.002455646 0.001615395 3 6 0.000446880 -0.000869699 0.000021598 4 6 0.000182368 -0.000598031 0.000040579 5 6 -0.000426375 0.000269193 0.000351335 6 6 0.000480091 -0.000226222 0.000188392 7 6 0.000148052 -0.002391807 0.000486046 8 6 -0.000273027 0.001670987 -0.000210527 9 1 -0.000112870 -0.000069031 -0.000124766 10 1 -0.000022977 -0.000060255 0.000014401 11 1 -0.000007867 -0.000011945 0.000010179 12 1 -0.000026937 -0.000006984 -0.000138658 13 1 -0.000363346 -0.000209298 0.000247347 14 1 -0.000066563 0.000097369 -0.000067740 15 16 0.001014003 -0.000355116 -0.002898570 16 8 0.001990198 -0.005671554 0.001650208 17 8 -0.002263697 0.006066262 -0.000165444 18 1 0.000025390 0.000117869 0.000173753 19 1 0.000875728 -0.000036306 0.000169393 ------------------------------------------------------------------- Cartesian Forces: Max 0.006066262 RMS 0.001416149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005947631 RMS 0.001163402 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01475 0.00234 0.00501 0.00505 0.00739 Eigenvalues --- 0.00997 0.01021 0.01699 0.01781 0.01909 Eigenvalues --- 0.02037 0.02077 0.02250 0.02653 0.02747 Eigenvalues --- 0.02849 0.03162 0.03276 0.04311 0.04499 Eigenvalues --- 0.08522 0.09078 0.09375 0.10307 0.10424 Eigenvalues --- 0.10924 0.11031 0.11082 0.11574 0.12032 Eigenvalues --- 0.13731 0.14725 0.18881 0.21726 0.24022 Eigenvalues --- 0.25843 0.25960 0.26541 0.26656 0.27609 Eigenvalues --- 0.27714 0.27918 0.28768 0.37720 0.38866 Eigenvalues --- 0.41015 0.57098 0.64480 0.68619 0.71667 Eigenvalues --- 1.06504 Eigenvectors required to have negative eigenvalues: D27 D23 R7 D12 A9 1 -0.34353 -0.31465 0.29012 0.24851 0.24827 D25 D20 D21 R4 D11 1 -0.24689 0.22821 0.21699 -0.20414 0.19390 RFO step: Lambda0=1.757732052D-07 Lambda=-7.62042307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03696528 RMS(Int)= 0.00279852 Iteration 2 RMS(Cart)= 0.00246245 RMS(Int)= 0.00182108 Iteration 3 RMS(Cart)= 0.00001576 RMS(Int)= 0.00182106 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00182106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76688 0.00097 0.00000 0.00456 0.00378 2.77066 R2 2.73411 -0.00013 0.00000 -0.00196 -0.00177 2.73233 R3 2.71488 0.00016 0.00000 0.01522 0.01575 2.73064 R4 4.09917 -0.00034 0.00000 -0.04755 -0.04794 4.05122 R5 2.75873 0.00015 0.00000 0.00215 0.00173 2.76045 R6 2.58200 0.00145 0.00000 -0.00063 -0.00063 2.58137 R7 4.72250 0.00027 0.00000 0.01267 0.01250 4.73500 R8 2.55945 0.00046 0.00000 0.00059 0.00042 2.55987 R9 2.05915 -0.00007 0.00000 -0.00014 -0.00014 2.05901 R10 2.73916 -0.00020 0.00000 -0.00253 -0.00228 2.73688 R11 2.06046 -0.00004 0.00000 0.00000 0.00000 2.06046 R12 2.56583 -0.00060 0.00000 -0.00162 -0.00119 2.56464 R13 2.05836 0.00000 0.00000 -0.00075 -0.00075 2.05761 R14 2.06047 -0.00001 0.00000 -0.00020 -0.00020 2.06027 R15 2.06582 0.00032 0.00000 0.00169 0.00169 2.06751 R16 3.68598 0.00140 0.00000 -0.03407 -0.03340 3.65258 R17 2.06349 -0.00009 0.00000 0.00148 0.00148 2.06497 R18 2.04350 0.00011 0.00000 -0.00060 -0.00060 2.04290 R19 2.03792 0.00010 0.00000 -0.00146 -0.00146 2.03646 R20 3.27248 -0.00267 0.00000 -0.00321 -0.00321 3.26927 R21 3.29601 -0.00314 0.00000 0.00038 0.00038 3.29639 A1 2.07764 0.00047 0.00000 0.00992 0.00828 2.08591 A2 2.05077 0.00028 0.00000 0.00241 0.00269 2.05346 A3 2.15316 -0.00072 0.00000 -0.00953 -0.00939 2.14378 A4 2.11289 -0.00032 0.00000 0.01975 0.01903 2.13192 A5 2.05035 -0.00056 0.00000 -0.01443 -0.01226 2.03808 A6 2.08721 0.00090 0.00000 0.01173 0.00964 2.09685 A7 2.13511 -0.00035 0.00000 0.00179 0.00177 2.13688 A8 2.24711 -0.00054 0.00000 0.01749 0.01725 2.26436 A9 1.33838 0.00103 0.00000 0.00783 0.00745 1.34583 A10 2.11237 -0.00015 0.00000 0.00662 0.00565 2.11802 A11 2.04475 0.00008 0.00000 -0.00322 -0.00273 2.04202 A12 2.12589 0.00007 0.00000 -0.00340 -0.00292 2.12297 A13 2.11180 0.00025 0.00000 0.00191 0.00162 2.11342 A14 2.11993 -0.00007 0.00000 -0.00127 -0.00112 2.11881 A15 2.05145 -0.00018 0.00000 -0.00064 -0.00049 2.05095 A16 2.10681 0.00022 0.00000 -0.00326 -0.00292 2.10389 A17 2.05530 -0.00009 0.00000 0.00168 0.00151 2.05681 A18 2.12108 -0.00013 0.00000 0.00157 0.00140 2.12248 A19 2.10698 -0.00024 0.00000 -0.00119 -0.00092 2.10606 A20 2.05362 0.00019 0.00000 0.00104 0.00090 2.05452 A21 2.12254 0.00005 0.00000 0.00017 0.00003 2.12257 A22 2.07944 0.00044 0.00000 0.00691 0.00397 2.08341 A23 2.12420 -0.00033 0.00000 -0.02200 -0.01865 2.10555 A24 1.97440 0.00014 0.00000 0.00547 0.00514 1.97954 A25 1.91983 -0.00016 0.00000 0.00010 -0.00040 1.91943 A26 1.92287 0.00056 0.00000 0.02784 0.02835 1.95121 A27 2.12391 -0.00002 0.00000 -0.00047 -0.00047 2.12344 A28 2.19895 0.00009 0.00000 0.00122 0.00121 2.20016 A29 1.94973 -0.00008 0.00000 -0.00142 -0.00142 1.94831 A30 2.06439 0.00323 0.00000 -0.01918 -0.01975 2.04464 A31 1.15930 0.00019 0.00000 0.00722 0.00724 1.16654 A32 2.69197 0.00292 0.00000 0.06722 0.06163 2.75360 A33 2.63538 0.00360 0.00000 -0.01441 -0.01586 2.61952 A34 2.39277 -0.00273 0.00000 -0.10078 -0.09740 2.29536 A35 1.75807 0.00179 0.00000 -0.01994 -0.01955 1.73852 A36 0.86924 -0.00595 0.00000 -0.00928 -0.00792 0.86132 A37 2.93363 -0.00271 0.00000 -0.02846 -0.02767 2.90596 A38 3.20372 -0.00133 0.00000 -0.11683 -0.10995 3.09377 D1 0.03087 0.00025 0.00000 0.01717 0.01729 0.04816 D2 3.02077 0.00010 0.00000 0.01077 0.01139 3.03216 D3 -3.05178 -0.00014 0.00000 -0.03356 -0.03341 -3.08519 D4 -0.06188 -0.00028 0.00000 -0.03995 -0.03931 -0.10119 D5 -0.01415 -0.00012 0.00000 -0.01188 -0.01204 -0.02619 D6 3.11650 -0.00012 0.00000 -0.01043 -0.01039 3.10611 D7 3.06483 0.00033 0.00000 0.04248 0.04188 3.10671 D8 -0.08770 0.00033 0.00000 0.04393 0.04353 -0.04417 D9 1.76560 0.00004 0.00000 0.03698 0.03676 1.80236 D10 -1.38693 0.00003 0.00000 0.03843 0.03841 -1.34852 D11 3.07476 0.00013 0.00000 0.02617 0.02588 3.10065 D12 -0.70242 -0.00001 0.00000 -0.00027 -0.00021 -0.70263 D13 -0.00512 -0.00032 0.00000 -0.02767 -0.02729 -0.03241 D14 2.50088 -0.00046 0.00000 -0.05411 -0.05338 2.44750 D15 0.72739 0.00079 0.00000 -0.02082 -0.02185 0.70554 D16 -0.02962 -0.00026 0.00000 -0.01428 -0.01427 -0.04388 D17 3.13190 -0.00029 0.00000 -0.01400 -0.01380 3.11811 D18 -3.01506 -0.00022 0.00000 -0.00857 -0.00891 -3.02397 D19 0.14646 -0.00026 0.00000 -0.00829 -0.00844 0.13802 D20 -1.28510 0.00058 0.00000 0.01826 0.01757 -1.26754 D21 1.87642 0.00054 0.00000 0.01854 0.01804 1.89446 D22 -2.88955 0.00013 0.00000 0.01230 0.01172 -2.87783 D23 0.42118 0.00017 0.00000 0.01777 0.01719 0.43837 D24 0.09270 -0.00003 0.00000 0.00418 0.00428 0.09698 D25 -2.87975 0.00001 0.00000 0.00966 0.00975 -2.87000 D26 -2.13596 0.00004 0.00000 -0.02196 -0.02148 -2.15743 D27 1.17478 0.00008 0.00000 -0.01648 -0.01600 1.15877 D28 2.40392 -0.00075 0.00000 -0.02742 -0.02532 2.37860 D29 -1.10159 -0.00066 0.00000 -0.19426 -0.19936 -1.30095 D30 1.21024 -0.00115 0.00000 -0.01231 -0.01316 1.19708 D31 -1.76772 -0.00050 0.00000 -0.01527 -0.01306 -1.78079 D32 1.00995 -0.00041 0.00000 -0.18212 -0.18710 0.82285 D33 -2.96140 -0.00090 0.00000 -0.00016 -0.00090 -2.96230 D34 0.01091 0.00015 0.00000 0.00563 0.00553 0.01644 D35 -3.12816 0.00005 0.00000 0.00435 0.00440 -3.12376 D36 3.13163 0.00019 0.00000 0.00534 0.00505 3.13668 D37 -0.00744 0.00009 0.00000 0.00406 0.00392 -0.00352 D38 0.00735 0.00000 0.00000 0.00074 0.00089 0.00824 D39 -3.13184 -0.00003 0.00000 0.00214 0.00218 -3.12965 D40 -3.13667 0.00009 0.00000 0.00197 0.00198 -3.13469 D41 0.00733 0.00007 0.00000 0.00337 0.00327 0.01060 D42 -0.00539 -0.00002 0.00000 0.00253 0.00248 -0.00291 D43 -3.13561 -0.00001 0.00000 0.00101 0.00076 -3.13485 D44 3.13370 0.00001 0.00000 0.00107 0.00114 3.13484 D45 0.00348 0.00002 0.00000 -0.00045 -0.00057 0.00290 D46 -2.58387 -0.00037 0.00000 -0.00665 -0.00286 -2.58673 D47 0.78697 -0.00252 0.00000 0.03776 0.02976 0.81673 D48 0.08106 0.00273 0.00000 -0.01503 -0.01315 0.06791 D49 1.54249 -0.00068 0.00000 -0.03181 -0.02841 1.51408 D50 -1.36985 -0.00283 0.00000 0.01260 0.00421 -1.36564 D51 -2.07576 0.00242 0.00000 -0.04019 -0.03870 -2.11446 Item Value Threshold Converged? Maximum Force 0.005948 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.254114 0.001800 NO RMS Displacement 0.037948 0.001200 NO Predicted change in Energy=-4.313913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574093 -0.462274 0.682854 2 6 0 0.873798 0.963517 0.518704 3 6 0 1.997075 1.303948 -0.350891 4 6 0 2.754280 0.343252 -0.932883 5 6 0 2.465564 -1.061468 -0.730486 6 6 0 1.418854 -1.445971 0.043083 7 6 0 -0.576522 -0.818165 1.481244 8 6 0 0.014679 1.905824 1.008535 9 1 0 2.208973 2.363182 -0.493417 10 1 0 3.602947 0.596459 -1.568897 11 1 0 3.115204 -1.789085 -1.214339 12 1 0 1.189432 -2.498297 0.212249 13 1 0 -0.848621 -1.872230 1.590424 14 1 0 0.073974 2.941197 0.703301 15 16 0 -1.375582 0.025521 -0.063314 16 8 0 -2.996190 0.009544 -0.668593 17 8 0 -2.360677 -1.294014 -0.638869 18 1 0 -0.676641 1.771111 1.824170 19 1 0 -0.804111 -0.276516 2.402596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466168 0.000000 3 C 2.492599 1.460768 0.000000 4 C 2.830670 2.455208 1.354626 0.000000 5 C 2.436027 2.862649 2.441059 1.448296 0.000000 6 C 1.445887 2.515738 2.837537 2.436636 1.357149 7 C 1.444991 2.490843 3.805718 4.274475 3.768983 8 C 2.454974 1.366002 2.477941 3.703532 4.223251 9 H 3.469819 2.183150 1.089582 2.137897 3.442421 10 H 3.919854 3.455585 2.136095 1.090350 2.178370 11 H 3.437589 3.950210 3.400384 2.180905 1.088840 12 H 2.178417 3.489655 3.927656 3.440127 2.140499 13 H 2.199040 3.486656 4.685595 4.925072 4.126473 14 H 3.440080 2.141264 2.736827 4.075593 4.878194 15 S 2.143815 2.505652 3.618273 4.232360 4.047353 16 O 3.846548 4.158911 5.168086 5.766205 5.566116 17 O 3.324397 4.110748 5.081569 5.378649 4.832708 18 H 2.802667 2.181813 3.478202 4.627239 4.941985 19 H 2.211666 2.811069 4.233935 4.916471 4.595991 6 7 8 9 10 6 C 0.000000 7 C 2.538498 0.000000 8 C 3.760098 2.827204 0.000000 9 H 3.927056 4.666823 2.698141 0.000000 10 H 3.397097 5.363999 4.607956 2.494219 0.000000 11 H 2.139261 4.673082 5.311005 4.310719 2.460575 12 H 1.090248 2.748051 4.627136 5.017110 4.309878 13 H 2.778022 1.094080 3.918873 5.624054 5.991010 14 H 4.635929 3.893731 1.081056 2.514848 4.807737 15 S 3.159982 1.932864 2.572397 4.301010 5.232448 16 O 4.702937 3.340912 3.933696 5.715244 6.686077 17 O 3.843566 2.811498 4.312217 5.854736 6.324844 18 H 4.232374 2.613804 1.077651 3.748136 5.586375 19 H 3.446230 1.092735 2.715958 4.943033 5.996416 11 12 13 14 15 11 H 0.000000 12 H 2.499346 0.000000 13 H 4.856492 2.538698 0.000000 14 H 5.941548 5.574358 4.980688 0.000000 15 S 4.978435 3.609001 2.571769 3.345158 0.000000 16 O 6.393906 4.958283 3.640917 4.461232 1.730025 17 O 5.528248 3.844212 2.755067 5.066159 1.744376 18 H 6.023754 4.930350 3.654879 1.785741 2.664244 19 H 5.543565 3.702451 1.791063 3.743303 2.549219 16 17 18 19 16 O 0.000000 17 O 1.450525 0.000000 18 H 3.833704 4.277561 0.000000 19 H 3.784077 3.564928 2.131572 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.486624 -0.277268 0.785326 2 6 0 0.950599 1.020834 0.286019 3 6 0 2.150476 1.014733 -0.547107 4 6 0 2.827545 -0.131098 -0.799418 5 6 0 2.374712 -1.399903 -0.267783 6 6 0 1.251198 -1.468504 0.490414 7 6 0 -0.738197 -0.302251 1.551609 8 6 0 0.175400 2.134137 0.445969 9 1 0 2.485619 1.974676 -0.938742 10 1 0 3.732496 -0.134014 -1.407628 11 1 0 2.965432 -2.286123 -0.494137 12 1 0 0.897971 -2.413173 0.904504 13 1 0 -1.130688 -1.260455 1.904889 14 1 0 0.365365 3.042393 -0.108708 15 16 0 -1.353462 0.174665 -0.217562 16 8 0 -2.930373 0.149587 -0.928694 17 8 0 -2.445408 -1.153005 -0.513862 18 1 0 -0.570129 2.283628 1.209624 19 1 0 -0.954562 0.481693 2.281464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8490323 0.7533907 0.6581319 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 337.7367601372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003301 0.001363 0.001954 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142178265556 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0042 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 0.000132485 0.000310333 0.000295069 2 6 -0.000072385 -0.000724236 -0.000319216 3 6 -0.000108276 0.000048907 0.000187310 4 6 0.000032998 -0.000126618 -0.000095384 5 6 0.000239480 0.000116491 -0.000100338 6 6 -0.000473530 0.000168684 0.000114821 7 6 0.000316849 0.000703039 -0.000259414 8 6 -0.000283924 -0.000164030 0.000171148 9 1 0.000018135 0.000016681 0.000020104 10 1 0.000010769 0.000008152 0.000004525 11 1 0.000010365 -0.000006736 0.000007158 12 1 -0.000055467 -0.000001744 -0.000060509 13 1 -0.000009876 0.000000470 -0.000064348 14 1 0.000005739 -0.000017441 0.000015353 15 16 0.000744953 -0.000242294 0.000119614 16 8 -0.000919470 0.001565595 0.000045827 17 8 0.000521509 -0.001559583 -0.000060395 18 1 -0.000044819 -0.000058838 -0.000101794 19 1 -0.000065536 -0.000036833 0.000080469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565595 RMS 0.000391333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491649 RMS 0.000304837 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 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 --- -0.01380 0.00278 0.00463 0.00597 0.00747 Eigenvalues --- 0.00936 0.01021 0.01662 0.01791 0.01906 Eigenvalues --- 0.02033 0.02082 0.02259 0.02698 0.02768 Eigenvalues --- 0.02890 0.03185 0.03294 0.04325 0.04543 Eigenvalues --- 0.08520 0.08986 0.09303 0.10313 0.10415 Eigenvalues --- 0.10924 0.11028 0.11081 0.11552 0.12027 Eigenvalues --- 0.13711 0.14725 0.18902 0.21732 0.23993 Eigenvalues --- 0.25844 0.25960 0.26541 0.26654 0.27610 Eigenvalues --- 0.27713 0.27918 0.28745 0.37699 0.38862 Eigenvalues --- 0.41006 0.57016 0.64481 0.68605 0.71655 Eigenvalues --- 1.06779 Eigenvectors required to have negative eigenvalues: D27 R7 D23 A9 D25 1 -0.33540 0.31190 -0.30773 0.25453 -0.24871 D32 D12 D20 D21 D11 1 0.23897 0.23333 0.23131 0.22056 0.18082 RFO step: Lambda0=3.866674175D-06 Lambda=-2.68207799D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00646668 RMS(Int)= 0.00001741 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77066 -0.00048 0.00000 -0.00153 -0.00155 2.76911 R2 2.73233 -0.00025 0.00000 -0.00041 -0.00041 2.73192 R3 2.73064 -0.00036 0.00000 -0.00020 -0.00020 2.73044 R4 4.05122 -0.00011 0.00000 -0.00694 -0.00694 4.04428 R5 2.76045 -0.00007 0.00000 -0.00030 -0.00031 2.76015 R6 2.58137 0.00007 0.00000 -0.00019 -0.00019 2.58117 R7 4.73500 -0.00036 0.00000 0.00344 0.00344 4.73844 R8 2.55987 0.00006 0.00000 0.00010 0.00011 2.55998 R9 2.05901 0.00002 0.00000 0.00003 0.00003 2.05905 R10 2.73688 -0.00014 0.00000 0.00023 0.00024 2.73712 R11 2.06046 0.00001 0.00000 -0.00002 -0.00002 2.06044 R12 2.56464 0.00022 0.00000 0.00045 0.00045 2.56509 R13 2.05761 0.00001 0.00000 -0.00007 -0.00007 2.05754 R14 2.06027 0.00000 0.00000 0.00002 0.00002 2.06029 R15 2.06751 0.00000 0.00000 0.00036 0.00036 2.06788 R16 3.65258 -0.00030 0.00000 -0.00051 -0.00051 3.65208 R17 2.06497 0.00006 0.00000 0.00018 0.00018 2.06515 R18 2.04290 -0.00002 0.00000 -0.00004 -0.00004 2.04286 R19 2.03646 -0.00004 0.00000 -0.00014 -0.00014 2.03633 R20 3.26927 0.00083 0.00000 0.00016 0.00016 3.26944 R21 3.29639 0.00091 0.00000 0.00054 0.00054 3.29693 A1 2.08591 -0.00001 0.00000 0.00004 0.00004 2.08595 A2 2.05346 -0.00006 0.00000 -0.00092 -0.00094 2.05252 A3 2.14378 0.00007 0.00000 0.00091 0.00093 2.14471 A4 2.13192 -0.00003 0.00000 -0.00308 -0.00308 2.12884 A5 2.03808 0.00009 0.00000 0.00091 0.00092 2.03900 A6 2.09685 -0.00032 0.00000 -0.00124 -0.00125 2.09560 A7 2.13688 0.00023 0.00000 0.00095 0.00093 2.13781 A8 2.26436 0.00011 0.00000 0.00650 0.00650 2.27085 A9 1.34583 -0.00034 0.00000 0.00034 0.00034 1.34617 A10 2.11802 0.00004 0.00000 -0.00040 -0.00041 2.11761 A11 2.04202 -0.00002 0.00000 0.00019 0.00020 2.04221 A12 2.12297 -0.00002 0.00000 0.00021 0.00022 2.12319 A13 2.11342 -0.00012 0.00000 -0.00016 -0.00016 2.11326 A14 2.11881 0.00005 0.00000 0.00003 0.00003 2.11884 A15 2.05095 0.00007 0.00000 0.00013 0.00013 2.05109 A16 2.10389 -0.00008 0.00000 -0.00004 -0.00004 2.10385 A17 2.05681 0.00004 0.00000 0.00008 0.00008 2.05689 A18 2.12248 0.00004 0.00000 -0.00004 -0.00004 2.12244 A19 2.10606 0.00008 0.00000 -0.00008 -0.00009 2.10596 A20 2.05452 -0.00005 0.00000 0.00017 0.00018 2.05470 A21 2.12257 -0.00003 0.00000 -0.00008 -0.00008 2.12249 A22 2.08341 -0.00002 0.00000 -0.00033 -0.00033 2.08308 A23 2.10555 -0.00001 0.00000 0.00207 0.00207 2.10762 A24 1.97954 -0.00010 0.00000 0.00114 0.00114 1.98068 A25 1.91943 0.00001 0.00000 -0.00104 -0.00104 1.91839 A26 1.95121 0.00001 0.00000 0.00073 0.00073 1.95194 A27 2.12344 0.00002 0.00000 -0.00013 -0.00013 2.12331 A28 2.20016 -0.00004 0.00000 0.00086 0.00086 2.20102 A29 1.94831 0.00002 0.00000 -0.00028 -0.00028 1.94803 A30 2.04464 -0.00071 0.00000 0.00081 0.00081 2.04545 A31 1.16654 -0.00013 0.00000 -0.00149 -0.00150 1.16504 A32 2.75360 -0.00072 0.00000 -0.00045 -0.00047 2.75313 A33 2.61952 -0.00081 0.00000 0.00106 0.00105 2.62057 A34 2.29536 0.00062 0.00000 -0.00160 -0.00162 2.29375 A35 1.73852 -0.00035 0.00000 0.00130 0.00130 1.73982 A36 0.86132 0.00149 0.00000 0.00171 0.00172 0.86304 A37 2.90596 0.00078 0.00000 0.00252 0.00252 2.90849 A38 3.09377 0.00023 0.00000 -0.00344 -0.00344 3.09034 D1 0.04816 -0.00015 0.00000 -0.00761 -0.00761 0.04055 D2 3.03216 -0.00012 0.00000 -0.00329 -0.00329 3.02887 D3 -3.08519 -0.00007 0.00000 -0.01214 -0.01214 -3.09733 D4 -0.10119 -0.00004 0.00000 -0.00782 -0.00782 -0.10901 D5 -0.02619 0.00011 0.00000 0.00638 0.00638 -0.01981 D6 3.10611 0.00009 0.00000 0.00715 0.00715 3.11326 D7 3.10671 0.00003 0.00000 0.01115 0.01115 3.11786 D8 -0.04417 0.00000 0.00000 0.01192 0.01192 -0.03225 D9 1.80236 0.00008 0.00000 0.00995 0.00995 1.81231 D10 -1.34852 0.00005 0.00000 0.01072 0.01072 -1.33779 D11 3.10065 -0.00005 0.00000 0.00786 0.00786 3.10851 D12 -0.70263 -0.00007 0.00000 0.00866 0.00866 -0.69397 D13 -0.03241 0.00004 0.00000 0.00317 0.00317 -0.02924 D14 2.44750 0.00001 0.00000 0.00397 0.00397 2.45147 D15 0.70554 -0.00022 0.00000 0.00092 0.00093 0.70647 D16 -0.04388 0.00010 0.00000 0.00444 0.00444 -0.03945 D17 3.11811 0.00008 0.00000 0.00417 0.00417 3.12227 D18 -3.02397 0.00012 0.00000 0.00022 0.00022 -3.02375 D19 0.13802 0.00010 0.00000 -0.00005 -0.00006 0.13797 D20 -1.26754 -0.00009 0.00000 0.00688 0.00689 -1.26065 D21 1.89446 -0.00011 0.00000 0.00660 0.00661 1.90107 D22 -2.87783 -0.00003 0.00000 -0.00515 -0.00515 -2.88298 D23 0.43837 -0.00008 0.00000 -0.00861 -0.00860 0.42977 D24 0.09698 -0.00001 0.00000 -0.00059 -0.00059 0.09639 D25 -2.87000 -0.00007 0.00000 -0.00405 -0.00405 -2.87405 D26 -2.15743 0.00002 0.00000 -0.00885 -0.00885 -2.16628 D27 1.15877 -0.00003 0.00000 -0.01231 -0.01231 1.14646 D28 2.37860 0.00014 0.00000 -0.00066 -0.00068 2.37792 D29 -1.30095 -0.00015 0.00000 -0.01489 -0.01490 -1.31584 D30 1.19708 0.00028 0.00000 0.00063 0.00062 1.19770 D31 -1.78079 0.00019 0.00000 0.00247 0.00246 -1.77832 D32 0.82285 -0.00010 0.00000 -0.01176 -0.01175 0.81110 D33 -2.96230 0.00033 0.00000 0.00376 0.00376 -2.95854 D34 0.01644 -0.00001 0.00000 0.00021 0.00021 0.01665 D35 -3.12376 -0.00002 0.00000 0.00003 0.00003 -3.12373 D36 3.13668 0.00001 0.00000 0.00050 0.00050 3.13718 D37 -0.00352 0.00000 0.00000 0.00032 0.00032 -0.00320 D38 0.00824 -0.00003 0.00000 -0.00183 -0.00182 0.00642 D39 -3.12965 -0.00002 0.00000 -0.00223 -0.00223 -3.13189 D40 -3.13469 -0.00003 0.00000 -0.00165 -0.00165 -3.13634 D41 0.01060 -0.00001 0.00000 -0.00206 -0.00206 0.00854 D42 -0.00291 -0.00002 0.00000 -0.00157 -0.00157 -0.00448 D43 -3.13485 0.00001 0.00000 -0.00237 -0.00237 -3.13722 D44 3.13484 -0.00004 0.00000 -0.00114 -0.00114 3.13370 D45 0.00290 -0.00001 0.00000 -0.00195 -0.00195 0.00096 D46 -2.58673 -0.00001 0.00000 -0.00049 -0.00048 -2.58720 D47 0.81673 0.00073 0.00000 0.00582 0.00581 0.82254 D48 0.06791 -0.00070 0.00000 0.00066 0.00066 0.06857 D49 1.51408 0.00004 0.00000 -0.00058 -0.00057 1.51352 D50 -1.36564 0.00078 0.00000 0.00573 0.00572 -1.35992 D51 -2.11446 -0.00064 0.00000 0.00056 0.00057 -2.11390 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.024600 0.001800 NO RMS Displacement 0.006468 0.001200 NO Predicted change in Energy=-1.150087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572061 -0.460791 0.678434 2 6 0 0.873236 0.963967 0.515335 3 6 0 2.001306 1.304648 -0.347662 4 6 0 2.758674 0.343708 -0.929172 5 6 0 2.464812 -1.060918 -0.732707 6 6 0 1.414275 -1.444852 0.036363 7 6 0 -0.574508 -0.814785 1.483273 8 6 0 0.013328 1.905635 1.004721 9 1 0 2.216418 2.363826 -0.485861 10 1 0 3.611046 0.596588 -1.560324 11 1 0 3.113327 -1.788912 -1.217418 12 1 0 1.179692 -2.497046 0.199231 13 1 0 -0.844069 -1.869059 1.598494 14 1 0 0.076065 2.942124 0.704077 15 16 0 -1.376648 0.020589 -0.063869 16 8 0 -3.000370 0.003685 -0.660967 17 8 0 -2.361954 -1.301697 -0.633588 18 1 0 -0.684701 1.768689 1.814149 19 1 0 -0.801462 -0.269862 2.402965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465347 0.000000 3 C 2.492467 1.460606 0.000000 4 C 2.830705 2.454832 1.354683 0.000000 5 C 2.435976 2.861972 2.441106 1.448422 0.000000 6 C 1.445668 2.514865 2.837575 2.436927 1.357388 7 C 1.444887 2.489343 3.805147 4.274588 3.769432 8 C 2.453287 1.365899 2.478343 3.703577 4.222424 9 H 3.469575 2.183148 1.089601 2.138093 3.442601 10 H 3.919888 3.455276 2.136156 1.090339 2.178561 11 H 3.437469 3.949529 3.400467 2.181039 1.088803 12 H 2.178345 3.488904 3.927725 3.440401 2.140679 13 H 2.198898 3.485457 4.685734 4.925971 4.127504 14 H 3.438968 2.141077 2.737524 4.076231 4.877992 15 S 2.140142 2.507472 3.624903 4.237221 4.046457 16 O 3.843435 4.160607 5.177589 5.775304 5.568370 17 O 3.322193 4.113358 5.090464 5.386609 4.833784 18 H 2.799979 2.182124 3.478994 4.627442 4.940910 19 H 2.212923 2.808931 4.230903 4.914689 4.596385 6 7 8 9 10 6 C 0.000000 7 C 2.538857 0.000000 8 C 3.758475 2.824049 0.000000 9 H 3.927108 4.665868 2.699144 0.000000 10 H 3.397453 5.364171 4.608323 2.494512 0.000000 11 H 2.139420 4.673626 5.310139 4.311015 2.460878 12 H 1.090260 2.748815 4.625238 5.017193 4.310231 13 H 2.778547 1.094273 3.916123 5.623916 5.992128 14 H 4.634890 3.891627 1.081033 2.516246 4.808861 15 S 3.153857 1.932596 2.574357 4.310331 5.239107 16 O 4.698257 3.339531 3.933739 5.728508 6.698597 17 O 3.837868 2.813032 4.314278 5.866802 6.335539 18 H 4.230021 2.606907 1.077578 3.749763 5.586979 19 H 3.448318 1.092833 2.711412 4.938544 5.994049 11 12 13 14 15 11 H 0.000000 12 H 2.499458 0.000000 13 H 4.857650 2.539274 0.000000 14 H 5.941364 5.572920 4.979369 0.000000 15 S 4.976429 3.597581 2.572521 3.351937 0.000000 16 O 6.395336 4.946364 3.641699 4.467910 1.730111 17 O 5.527833 3.829583 2.758273 5.073785 1.744663 18 H 6.022619 4.927517 3.647618 1.785490 2.657366 19 H 5.544390 3.706989 1.790649 3.738065 2.549603 16 17 18 19 16 O 0.000000 17 O 1.453391 0.000000 18 H 3.821487 4.269879 0.000000 19 H 3.781231 3.566578 2.125095 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484158 -0.274975 0.781097 2 6 0 0.952575 1.020425 0.281329 3 6 0 2.157959 1.011966 -0.543503 4 6 0 2.833265 -0.135765 -0.792183 5 6 0 2.372523 -1.403678 -0.264889 6 6 0 1.244390 -1.468958 0.487147 7 6 0 -0.737854 -0.292988 1.551850 8 6 0 0.178476 2.134863 0.437790 9 1 0 2.498408 1.971305 -0.932079 10 1 0 3.742383 -0.140955 -1.394110 11 1 0 2.960725 -2.291946 -0.489585 12 1 0 0.884043 -2.413214 0.896047 13 1 0 -1.130495 -1.248595 1.912518 14 1 0 0.374208 3.043654 -0.113952 15 16 0 -1.353702 0.173351 -0.219643 16 8 0 -2.933361 0.151517 -0.924968 17 8 0 -2.448648 -1.153854 -0.508548 18 1 0 -0.574340 2.284088 1.194211 19 1 0 -0.952587 0.495406 2.277528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8532387 0.7529167 0.6571189 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 337.7303218957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001243 0.000184 0.000688 Ang= 0.16 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) = 0.142168557645 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0042 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 0.000180020 -0.000117949 0.000322785 2 6 0.000021694 0.000085869 0.000030208 3 6 -0.000019275 0.000027133 -0.000025012 4 6 -0.000020578 -0.000078269 -0.000015096 5 6 -0.000038601 0.000041595 0.000026776 6 6 -0.000007778 -0.000004423 -0.000125739 7 6 -0.000160382 0.000176462 -0.000276014 8 6 -0.000102089 0.000054101 -0.000027168 9 1 0.000009511 -0.000011274 0.000015227 10 1 0.000004167 -0.000006594 0.000010983 11 1 -0.000008854 0.000002324 -0.000004990 12 1 0.000014323 0.000000979 0.000003680 13 1 -0.000051124 0.000075078 -0.000123899 14 1 -0.000021377 -0.000007993 -0.000017053 15 16 0.000009197 -0.000348224 0.000116683 16 8 0.000073116 0.000016944 0.000059966 17 8 -0.000013513 0.000063599 -0.000021830 18 1 0.000040351 0.000048801 0.000022607 19 1 0.000091193 -0.000018159 0.000027884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348224 RMS 0.000095783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253355 RMS 0.000045833 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 17 18 19 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 --- -0.01441 0.00159 0.00356 0.00642 0.00750 Eigenvalues --- 0.01007 0.01043 0.01658 0.01795 0.01912 Eigenvalues --- 0.02037 0.02115 0.02323 0.02705 0.02780 Eigenvalues --- 0.02907 0.03222 0.03284 0.04327 0.04622 Eigenvalues --- 0.08523 0.08962 0.09407 0.10288 0.10408 Eigenvalues --- 0.10924 0.11029 0.11080 0.11553 0.12031 Eigenvalues --- 0.13656 0.14725 0.18904 0.21734 0.23986 Eigenvalues --- 0.25845 0.25960 0.26541 0.26654 0.27612 Eigenvalues --- 0.27716 0.27918 0.28739 0.37691 0.38865 Eigenvalues --- 0.41000 0.56957 0.64482 0.68608 0.71653 Eigenvalues --- 1.06813 Eigenvectors required to have negative eigenvalues: D27 R7 D23 D32 A9 1 0.31822 -0.29998 0.29494 -0.26390 -0.25534 D25 D20 D12 D21 R4 1 0.24067 -0.22781 -0.21832 -0.21810 0.18056 RFO step: Lambda0=2.358815329D-07 Lambda=-5.74875649D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357948 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76911 0.00005 0.00000 0.00063 0.00062 2.76973 R2 2.73192 0.00001 0.00000 0.00005 0.00005 2.73197 R3 2.73044 -0.00008 0.00000 0.00150 0.00150 2.73194 R4 4.04428 -0.00001 0.00000 -0.00160 -0.00159 4.04269 R5 2.76015 0.00000 0.00000 0.00041 0.00041 2.76055 R6 2.58117 0.00011 0.00000 -0.00072 -0.00072 2.58046 R7 4.73844 0.00005 0.00000 0.00892 0.00892 4.74735 R8 2.55998 0.00003 0.00000 -0.00002 -0.00002 2.55996 R9 2.05905 -0.00001 0.00000 -0.00007 -0.00007 2.05898 R10 2.73712 -0.00005 0.00000 -0.00008 -0.00008 2.73704 R11 2.06044 0.00000 0.00000 -0.00001 -0.00001 2.06044 R12 2.56509 -0.00006 0.00000 -0.00018 -0.00018 2.56491 R13 2.05754 0.00000 0.00000 -0.00007 -0.00007 2.05747 R14 2.06029 0.00000 0.00000 -0.00002 -0.00002 2.06027 R15 2.06788 -0.00007 0.00000 0.00012 0.00012 2.06800 R16 3.65208 -0.00025 0.00000 -0.00795 -0.00796 3.64412 R17 2.06515 0.00000 0.00000 0.00015 0.00015 2.06530 R18 2.04286 0.00000 0.00000 -0.00004 -0.00004 2.04282 R19 2.03633 -0.00002 0.00000 -0.00038 -0.00038 2.03595 R20 3.26944 -0.00009 0.00000 -0.00094 -0.00094 3.26850 R21 3.29693 -0.00003 0.00000 -0.00018 -0.00018 3.29675 A1 2.08595 0.00001 0.00000 0.00051 0.00051 2.08646 A2 2.05252 -0.00006 0.00000 0.00023 0.00023 2.05275 A3 2.14471 0.00006 0.00000 -0.00074 -0.00074 2.14397 A4 2.12884 -0.00004 0.00000 -0.00282 -0.00282 2.12602 A5 2.03900 -0.00001 0.00000 -0.00082 -0.00082 2.03818 A6 2.09560 0.00004 0.00000 0.00138 0.00138 2.09698 A7 2.13781 -0.00003 0.00000 -0.00059 -0.00059 2.13722 A8 2.27085 -0.00002 0.00000 0.00128 0.00127 2.27213 A9 1.34617 0.00003 0.00000 0.00259 0.00259 1.34876 A10 2.11761 -0.00003 0.00000 0.00034 0.00033 2.11794 A11 2.04221 0.00001 0.00000 -0.00020 -0.00020 2.04201 A12 2.12319 0.00001 0.00000 -0.00014 -0.00013 2.12305 A13 2.11326 0.00002 0.00000 0.00021 0.00021 2.11346 A14 2.11884 -0.00001 0.00000 -0.00007 -0.00007 2.11877 A15 2.05109 -0.00002 0.00000 -0.00014 -0.00014 2.05094 A16 2.10385 0.00002 0.00000 -0.00013 -0.00013 2.10372 A17 2.05689 -0.00001 0.00000 0.00005 0.00005 2.05694 A18 2.12244 -0.00001 0.00000 0.00008 0.00008 2.12252 A19 2.10596 -0.00001 0.00000 -0.00003 -0.00003 2.10593 A20 2.05470 0.00002 0.00000 0.00012 0.00012 2.05482 A21 2.12249 0.00000 0.00000 -0.00008 -0.00008 2.12241 A22 2.08308 -0.00003 0.00000 -0.00137 -0.00138 2.08171 A23 2.10762 -0.00003 0.00000 -0.00211 -0.00212 2.10550 A24 1.98068 -0.00013 0.00000 -0.00233 -0.00234 1.97835 A25 1.91839 0.00005 0.00000 0.00012 0.00012 1.91851 A26 1.95194 0.00005 0.00000 0.00559 0.00560 1.95754 A27 2.12331 -0.00002 0.00000 0.00001 0.00001 2.12331 A28 2.20102 0.00004 0.00000 0.00079 0.00079 2.20181 A29 1.94803 -0.00003 0.00000 -0.00047 -0.00047 1.94756 A30 2.04545 0.00004 0.00000 0.00346 0.00346 2.04891 A31 1.16504 -0.00001 0.00000 -0.00032 -0.00033 1.16471 A32 2.75313 -0.00002 0.00000 -0.00068 -0.00070 2.75242 A33 2.62057 0.00005 0.00000 0.00260 0.00259 2.62317 A34 2.29375 0.00003 0.00000 -0.00277 -0.00279 2.29096 A35 1.73982 0.00005 0.00000 0.00258 0.00258 1.74240 A36 0.86304 -0.00003 0.00000 -0.00003 -0.00003 0.86301 A37 2.90849 0.00001 0.00000 0.00343 0.00343 2.91192 A38 3.09034 0.00002 0.00000 -0.00521 -0.00522 3.08512 D1 0.04055 -0.00002 0.00000 -0.00170 -0.00170 0.03885 D2 3.02887 -0.00005 0.00000 -0.00199 -0.00199 3.02687 D3 -3.09733 0.00008 0.00000 -0.00073 -0.00073 -3.09806 D4 -0.10901 0.00005 0.00000 -0.00103 -0.00103 -0.11004 D5 -0.01981 0.00003 0.00000 0.00045 0.00045 -0.01937 D6 3.11326 0.00003 0.00000 0.00091 0.00091 3.11417 D7 3.11786 -0.00008 0.00000 -0.00057 -0.00057 3.11729 D8 -0.03225 -0.00008 0.00000 -0.00011 -0.00011 -0.03236 D9 1.81231 0.00002 0.00000 0.00460 0.00460 1.81691 D10 -1.33779 0.00002 0.00000 0.00506 0.00505 -1.33274 D11 3.10851 -0.00010 0.00000 0.00168 0.00169 3.11019 D12 -0.69397 -0.00011 0.00000 -0.00393 -0.00393 -0.69790 D13 -0.02924 0.00000 0.00000 0.00268 0.00268 -0.02656 D14 2.45147 0.00000 0.00000 -0.00294 -0.00293 2.44854 D15 0.70647 0.00002 0.00000 -0.00206 -0.00206 0.70441 D16 -0.03945 0.00000 0.00000 0.00169 0.00169 -0.03776 D17 3.12227 0.00000 0.00000 0.00193 0.00193 3.12420 D18 -3.02375 0.00003 0.00000 0.00180 0.00180 -3.02195 D19 0.13797 0.00003 0.00000 0.00205 0.00205 0.14001 D20 -1.26065 0.00004 0.00000 0.00625 0.00625 -1.25440 D21 1.90107 0.00004 0.00000 0.00649 0.00649 1.90756 D22 -2.88298 0.00004 0.00000 -0.00090 -0.00090 -2.88388 D23 0.42977 0.00005 0.00000 -0.00342 -0.00342 0.42635 D24 0.09639 0.00000 0.00000 -0.00122 -0.00122 0.09517 D25 -2.87405 0.00002 0.00000 -0.00373 -0.00373 -2.87779 D26 -2.16628 0.00001 0.00000 -0.00427 -0.00427 -2.17056 D27 1.14646 0.00002 0.00000 -0.00679 -0.00679 1.13967 D28 2.37792 0.00000 0.00000 -0.00238 -0.00238 2.37554 D29 -1.31584 -0.00003 0.00000 -0.01716 -0.01716 -1.33301 D30 1.19770 -0.00002 0.00000 -0.00466 -0.00466 1.19304 D31 -1.77832 -0.00002 0.00000 -0.00064 -0.00063 -1.77896 D32 0.81110 -0.00004 0.00000 -0.01542 -0.01542 0.79568 D33 -2.95854 -0.00003 0.00000 -0.00292 -0.00292 -2.96146 D34 0.01665 0.00002 0.00000 -0.00040 -0.00040 0.01625 D35 -3.12373 0.00001 0.00000 0.00012 0.00011 -3.12361 D36 3.13718 0.00002 0.00000 -0.00065 -0.00065 3.13653 D37 -0.00320 0.00001 0.00000 -0.00014 -0.00014 -0.00334 D38 0.00642 -0.00001 0.00000 -0.00093 -0.00093 0.00549 D39 -3.13189 -0.00002 0.00000 -0.00099 -0.00099 -3.13288 D40 -3.13634 0.00000 0.00000 -0.00143 -0.00143 -3.13777 D41 0.00854 -0.00001 0.00000 -0.00149 -0.00149 0.00705 D42 -0.00448 -0.00002 0.00000 0.00088 0.00088 -0.00360 D43 -3.13722 -0.00001 0.00000 0.00040 0.00040 -3.13682 D44 3.13370 -0.00001 0.00000 0.00094 0.00094 3.13464 D45 0.00096 0.00000 0.00000 0.00047 0.00047 0.00142 D46 -2.58720 -0.00004 0.00000 0.00098 0.00099 -2.58622 D47 0.82254 -0.00001 0.00000 0.00736 0.00735 0.82989 D48 0.06857 0.00000 0.00000 0.00264 0.00265 0.07122 D49 1.51352 -0.00004 0.00000 -0.00187 -0.00186 1.51165 D50 -1.35992 -0.00001 0.00000 0.00451 0.00450 -1.35542 D51 -2.11390 0.00000 0.00000 -0.00021 -0.00020 -2.11410 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.014455 0.001800 NO RMS Displacement 0.003582 0.001200 NO Predicted change in Energy=-2.754752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571708 -0.459330 0.677632 2 6 0 0.873826 0.965715 0.515825 3 6 0 2.003789 1.305302 -0.345491 4 6 0 2.760098 0.343927 -0.927631 5 6 0 2.464001 -1.060513 -0.733535 6 6 0 1.412884 -1.443866 0.034866 7 6 0 -0.576332 -0.813850 1.481568 8 6 0 0.014743 1.908572 1.003312 9 1 0 2.221227 2.364233 -0.481637 10 1 0 3.613722 0.596335 -1.557272 11 1 0 3.111267 -1.788740 -1.219484 12 1 0 1.176803 -2.495935 0.196292 13 1 0 -0.844249 -1.868688 1.596058 14 1 0 0.080223 2.945044 0.703273 15 16 0 -1.378045 0.014973 -0.064063 16 8 0 -3.004091 -0.002766 -0.653318 17 8 0 -2.363795 -1.307040 -0.633350 18 1 0 -0.687230 1.772814 1.809258 19 1 0 -0.800021 -0.270653 2.403171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465678 0.000000 3 C 2.492301 1.460821 0.000000 4 C 2.830397 2.455241 1.354671 0.000000 5 C 2.435896 2.862718 2.441199 1.448378 0.000000 6 C 1.445696 2.515549 2.837563 2.436717 1.357294 7 C 1.445680 2.490476 3.806044 4.275097 3.769767 8 C 2.454228 1.365520 2.477803 3.703192 4.222673 9 H 3.469486 2.183180 1.089564 2.137973 3.442568 10 H 3.919576 3.455605 2.136103 1.090335 2.178427 11 H 3.437403 3.950249 3.400510 2.181002 1.088768 12 H 2.178437 3.489544 3.927701 3.440181 2.140535 13 H 2.198801 3.486047 4.685631 4.925037 4.126096 14 H 3.439764 2.140721 2.736561 4.075216 4.877633 15 S 2.139301 2.512191 3.630557 4.240069 4.045513 16 O 3.842684 4.164504 5.185042 5.781118 5.570035 17 O 3.324825 4.119249 5.097350 5.391342 4.835124 18 H 2.801423 2.182034 3.478950 4.627780 4.942043 19 H 2.212402 2.809349 4.230854 4.913899 4.595285 6 7 8 9 10 6 C 0.000000 7 C 2.539064 0.000000 8 C 3.759192 2.826602 0.000000 9 H 3.927062 4.666982 2.698384 0.000000 10 H 3.397206 5.364673 4.607734 2.494293 0.000000 11 H 2.139354 4.673807 5.310311 4.310890 2.460720 12 H 1.090248 2.748604 4.626159 5.017135 4.309952 13 H 2.777129 1.094336 3.918789 5.624196 5.991104 14 H 4.635222 3.894367 1.081011 2.515006 4.807506 15 S 3.150759 1.928384 2.581640 4.318350 5.242651 16 O 4.696812 3.333109 3.938400 5.739000 6.706080 17 O 3.837777 2.812675 4.321605 5.875687 6.340913 18 H 4.231546 2.609695 1.077379 3.749280 5.587112 19 H 3.447064 1.092910 2.715229 4.938895 5.993155 11 12 13 14 15 11 H 0.000000 12 H 2.499339 0.000000 13 H 4.855901 2.537210 0.000000 14 H 5.940786 5.573488 4.982342 0.000000 15 S 4.974163 3.591614 2.566928 3.361646 0.000000 16 O 6.395925 4.941418 3.634044 4.476931 1.729614 17 O 5.527376 3.825913 2.755853 5.083306 1.744566 18 H 6.023830 4.929350 3.651116 1.785024 2.660181 19 H 5.543139 3.705405 1.790839 3.742351 2.550086 16 17 18 19 16 O 0.000000 17 O 1.453104 0.000000 18 H 3.819006 4.273489 0.000000 19 H 3.777806 3.569307 2.131012 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483597 -0.272263 0.780021 2 6 0 0.956182 1.021684 0.279445 3 6 0 2.163812 1.008211 -0.542411 4 6 0 2.835663 -0.141973 -0.789040 5 6 0 2.369626 -1.408110 -0.262251 6 6 0 1.240324 -1.469032 0.488222 7 6 0 -0.740492 -0.286711 1.549040 8 6 0 0.185528 2.138693 0.431194 9 1 0 2.508864 1.966149 -0.930281 10 1 0 3.746316 -0.150488 -1.388598 11 1 0 2.954807 -2.298544 -0.486094 12 1 0 0.876167 -2.411837 0.897060 13 1 0 -1.133934 -1.241659 1.910771 14 1 0 0.386389 3.045899 -0.121272 15 16 0 -1.354395 0.171795 -0.220582 16 8 0 -2.936415 0.153709 -0.919475 17 8 0 -2.452532 -1.153070 -0.507530 18 1 0 -0.571093 2.291597 1.182786 19 1 0 -0.951061 0.502051 2.275654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8549521 0.7523369 0.6560259 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 337.6916240198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001115 0.000055 0.000826 Ang= 0.16 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) = 0.142168353353 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0042 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 -0.000059740 0.000004595 -0.000008806 2 6 -0.000033334 -0.000249490 -0.000114414 3 6 0.000012614 -0.000014063 0.000010015 4 6 -0.000006586 0.000012408 0.000015518 5 6 0.000013373 0.000016297 -0.000020395 6 6 -0.000071653 0.000070538 -0.000008808 7 6 0.000171772 0.000015214 -0.000017795 8 6 -0.000057289 0.000006176 0.000014623 9 1 -0.000000081 0.000001442 -0.000001828 10 1 -0.000004618 0.000000753 -0.000005499 11 1 0.000005138 0.000001606 0.000003867 12 1 0.000015381 0.000004635 0.000021687 13 1 -0.000028976 -0.000034396 0.000071745 14 1 0.000000146 0.000005654 -0.000008284 15 16 0.000103667 0.000235473 0.000140750 16 8 -0.000106477 0.000104197 -0.000052149 17 8 0.000110609 -0.000178998 -0.000040159 18 1 0.000011802 -0.000022983 0.000027293 19 1 -0.000075747 0.000020940 -0.000027360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249490 RMS 0.000072413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164880 RMS 0.000042328 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 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 --- -0.01450 -0.00015 0.00502 0.00660 0.00751 Eigenvalues --- 0.01021 0.01061 0.01657 0.01772 0.01918 Eigenvalues --- 0.02036 0.02103 0.02360 0.02712 0.02796 Eigenvalues --- 0.02948 0.03232 0.03317 0.04340 0.04711 Eigenvalues --- 0.08523 0.08933 0.09434 0.10252 0.10405 Eigenvalues --- 0.10924 0.11029 0.11080 0.11553 0.12026 Eigenvalues --- 0.13577 0.14725 0.18900 0.21739 0.23976 Eigenvalues --- 0.25848 0.25960 0.26541 0.26653 0.27614 Eigenvalues --- 0.27718 0.27918 0.28734 0.37679 0.38865 Eigenvalues --- 0.40994 0.56875 0.64487 0.68612 0.71653 Eigenvalues --- 1.06958 Eigenvectors required to have negative eigenvalues: D27 R7 D23 D32 A9 1 0.30840 -0.29286 0.29194 -0.27516 -0.26003 D25 D20 D12 D21 R4 1 0.24127 -0.22123 -0.21944 -0.21093 0.18133 RFO step: Lambda0=1.921448258D-08 Lambda=-1.54868776D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.04709488 RMS(Int)= 0.01212655 Iteration 2 RMS(Cart)= 0.00864644 RMS(Int)= 0.00406618 Iteration 3 RMS(Cart)= 0.00021463 RMS(Int)= 0.00405988 Iteration 4 RMS(Cart)= 0.00000456 RMS(Int)= 0.00405988 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00405988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76973 -0.00009 0.00000 -0.00535 -0.00475 2.76498 R2 2.73197 -0.00006 0.00000 -0.00477 -0.00459 2.72738 R3 2.73194 -0.00004 0.00000 0.02604 0.02777 2.75971 R4 4.04269 -0.00004 0.00000 -0.06933 -0.07145 3.97124 R5 2.76055 0.00000 0.00000 0.00039 -0.00055 2.76000 R6 2.58046 0.00003 0.00000 -0.00163 -0.00163 2.57883 R7 4.74735 -0.00013 0.00000 0.02125 0.02014 4.76749 R8 2.55996 -0.00004 0.00000 -0.00010 -0.00026 2.55970 R9 2.05898 0.00000 0.00000 -0.00042 -0.00042 2.05856 R10 2.73704 -0.00003 0.00000 -0.00114 -0.00036 2.73668 R11 2.06044 0.00000 0.00000 -0.00008 -0.00008 2.06036 R12 2.56491 0.00002 0.00000 0.00124 0.00219 2.56710 R13 2.05747 0.00000 0.00000 -0.00147 -0.00147 2.05601 R14 2.06027 0.00000 0.00000 -0.00034 -0.00034 2.05993 R15 2.06800 0.00005 0.00000 0.00443 0.00443 2.07243 R16 3.64412 0.00003 0.00000 -0.06912 -0.06766 3.57646 R17 2.06530 0.00000 0.00000 0.00335 0.00335 2.06865 R18 2.04282 0.00001 0.00000 -0.00165 -0.00165 2.04117 R19 2.03595 0.00002 0.00000 -0.00265 -0.00265 2.03330 R20 3.26850 0.00012 0.00000 -0.01007 -0.01007 3.25843 R21 3.29675 0.00009 0.00000 0.00076 0.00076 3.29752 A1 2.08646 -0.00002 0.00000 0.00502 0.00189 2.08835 A2 2.05275 0.00000 0.00000 -0.00528 -0.00294 2.04981 A3 2.14397 0.00001 0.00000 0.00048 0.00011 2.14407 A4 2.12602 0.00001 0.00000 0.01048 0.00949 2.13552 A5 2.03818 0.00001 0.00000 -0.00416 -0.00017 2.03801 A6 2.09698 -0.00004 0.00000 0.00278 -0.00114 2.09584 A7 2.13722 0.00003 0.00000 0.00202 0.00207 2.13929 A8 2.27213 0.00001 0.00000 0.02196 0.02196 2.29409 A9 1.34876 -0.00005 0.00000 0.01580 0.01456 1.36332 A10 2.11794 0.00001 0.00000 0.00139 -0.00060 2.11734 A11 2.04201 -0.00001 0.00000 -0.00091 0.00009 2.04210 A12 2.12305 -0.00001 0.00000 -0.00053 0.00045 2.12350 A13 2.11346 -0.00002 0.00000 0.00063 0.00036 2.11383 A14 2.11877 0.00001 0.00000 -0.00054 -0.00041 2.11836 A15 2.05094 0.00001 0.00000 -0.00010 0.00003 2.05098 A16 2.10372 -0.00001 0.00000 -0.00262 -0.00171 2.10201 A17 2.05694 0.00000 0.00000 0.00130 0.00084 2.05778 A18 2.12252 0.00001 0.00000 0.00131 0.00085 2.12337 A19 2.10593 0.00002 0.00000 -0.00051 -0.00021 2.10572 A20 2.05482 -0.00001 0.00000 0.00133 0.00118 2.05600 A21 2.12241 -0.00001 0.00000 -0.00081 -0.00096 2.12145 A22 2.08171 0.00001 0.00000 -0.00738 -0.01208 2.06963 A23 2.10550 0.00004 0.00000 -0.00126 0.00452 2.11001 A24 1.97835 0.00004 0.00000 0.01930 0.01961 1.99796 A25 1.91851 -0.00002 0.00000 -0.00732 -0.00807 1.91044 A26 1.95754 -0.00005 0.00000 0.01714 0.01775 1.97529 A27 2.12331 0.00001 0.00000 0.00003 0.00003 2.12334 A28 2.20181 -0.00004 0.00000 0.00196 0.00196 2.20377 A29 1.94756 0.00002 0.00000 -0.00172 -0.00173 1.94583 A30 2.04891 -0.00012 0.00000 -0.05564 -0.05622 1.99269 A31 1.16471 -0.00001 0.00000 0.00626 0.00783 1.17254 A32 2.75242 -0.00003 0.00000 0.09697 0.08445 2.83688 A33 2.62317 -0.00014 0.00000 -0.06323 -0.06509 2.55807 A34 2.29096 0.00003 0.00000 -0.15444 -0.14260 2.14836 A35 1.74240 -0.00006 0.00000 -0.02277 -0.02062 1.72178 A36 0.86301 0.00016 0.00000 0.00896 0.01283 0.87584 A37 2.91192 0.00004 0.00000 -0.04669 -0.04339 2.86853 A38 3.08512 0.00000 0.00000 -0.17878 -0.15671 2.92841 D1 0.03885 -0.00001 0.00000 0.01445 0.01449 0.05334 D2 3.02687 0.00000 0.00000 0.01912 0.02014 3.04701 D3 -3.09806 -0.00002 0.00000 -0.03703 -0.03572 -3.13379 D4 -0.11004 0.00000 0.00000 -0.03236 -0.03008 -0.14011 D5 -0.01937 0.00001 0.00000 -0.02242 -0.02226 -0.04163 D6 3.11417 0.00000 0.00000 -0.02059 -0.02003 3.09414 D7 3.11729 0.00001 0.00000 0.03185 0.03077 -3.13512 D8 -0.03236 0.00000 0.00000 0.03369 0.03301 0.00065 D9 1.81691 -0.00003 0.00000 0.03731 0.03597 1.85287 D10 -1.33274 -0.00004 0.00000 0.03915 0.03820 -1.29454 D11 3.11019 0.00002 0.00000 0.06069 0.05976 -3.11323 D12 -0.69790 0.00005 0.00000 0.03145 0.03133 -0.66657 D13 -0.02656 0.00001 0.00000 0.00737 0.00781 -0.01874 D14 2.44854 0.00004 0.00000 -0.02187 -0.02062 2.42792 D15 0.70441 -0.00004 0.00000 -0.06090 -0.06226 0.64216 D16 -0.03776 0.00001 0.00000 0.00051 0.00049 -0.03727 D17 3.12420 0.00001 0.00000 0.00324 0.00362 3.12782 D18 -3.02195 0.00000 0.00000 -0.00433 -0.00500 -3.02695 D19 0.14001 0.00000 0.00000 -0.00160 -0.00187 0.13814 D20 -1.25440 -0.00003 0.00000 0.03998 0.03852 -1.21587 D21 1.90756 -0.00003 0.00000 0.04271 0.04165 1.94922 D22 -2.88388 -0.00001 0.00000 -0.01060 -0.01163 -2.89551 D23 0.42635 -0.00001 0.00000 -0.01255 -0.01358 0.41277 D24 0.09517 0.00000 0.00000 -0.00621 -0.00587 0.08930 D25 -2.87779 0.00001 0.00000 -0.00816 -0.00782 -2.88561 D26 -2.17056 0.00002 0.00000 -0.04333 -0.04263 -2.21318 D27 1.13967 0.00003 0.00000 -0.04528 -0.04458 1.09510 D28 2.37554 0.00003 0.00000 -0.01090 -0.00783 2.36771 D29 -1.33301 0.00002 0.00000 -0.31307 -0.32167 -1.65468 D30 1.19304 0.00001 0.00000 -0.04532 -0.04802 1.14501 D31 -1.77896 0.00003 0.00000 0.01102 0.01431 -1.76465 D32 0.79568 0.00003 0.00000 -0.29115 -0.29952 0.49616 D33 -2.96146 0.00001 0.00000 -0.02340 -0.02588 -2.98734 D34 0.01625 -0.00001 0.00000 -0.00819 -0.00837 0.00788 D35 -3.12361 -0.00001 0.00000 -0.00286 -0.00278 -3.12639 D36 3.13653 -0.00001 0.00000 -0.01105 -0.01165 3.12488 D37 -0.00334 -0.00001 0.00000 -0.00572 -0.00606 -0.00939 D38 0.00549 0.00000 0.00000 0.00059 0.00086 0.00635 D39 -3.13288 0.00001 0.00000 0.00546 0.00542 -3.12746 D40 -3.13777 0.00000 0.00000 -0.00455 -0.00453 3.14089 D41 0.00705 0.00000 0.00000 0.00032 0.00004 0.00709 D42 -0.00360 0.00000 0.00000 0.01481 0.01455 0.01095 D43 -3.13682 0.00001 0.00000 0.01289 0.01222 -3.12461 D44 3.13464 -0.00001 0.00000 0.00975 0.00981 -3.13873 D45 0.00142 0.00000 0.00000 0.00783 0.00748 0.00890 D46 -2.58622 0.00001 0.00000 0.00637 0.01420 -2.57202 D47 0.82989 0.00004 0.00000 0.03527 0.01951 0.84940 D48 0.07122 -0.00012 0.00000 -0.05725 -0.05304 0.01818 D49 1.51165 0.00004 0.00000 -0.01321 -0.00611 1.50554 D50 -1.35542 0.00008 0.00000 0.01569 -0.00080 -1.35622 D51 -2.11410 -0.00009 0.00000 -0.07683 -0.07335 -2.18745 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.326068 0.001800 NO RMS Displacement 0.054830 0.001200 NO Predicted change in Energy=-2.689117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542194 -0.439913 0.633330 2 6 0 0.875580 0.978711 0.502110 3 6 0 2.028209 1.309179 -0.331789 4 6 0 2.774816 0.341808 -0.916202 5 6 0 2.451955 -1.059364 -0.743777 6 6 0 1.382536 -1.431867 0.006539 7 6 0 -0.613780 -0.786401 1.455744 8 6 0 0.029371 1.928749 0.995719 9 1 0 2.271873 2.365101 -0.442828 10 1 0 3.643752 0.586917 -1.527442 11 1 0 3.094754 -1.793009 -1.225750 12 1 0 1.132138 -2.481448 0.161242 13 1 0 -0.864343 -1.845740 1.588886 14 1 0 0.126009 2.969898 0.724846 15 16 0 -1.382714 0.014554 -0.076922 16 8 0 -3.052221 -0.136493 -0.480770 17 8 0 -2.266503 -1.364617 -0.678359 18 1 0 -0.693855 1.791132 1.780401 19 1 0 -0.829241 -0.241661 2.380496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463167 0.000000 3 C 2.489783 1.460531 0.000000 4 C 2.827851 2.454456 1.354536 0.000000 5 C 2.434611 2.861982 2.441166 1.448189 0.000000 6 C 1.443266 2.512664 2.836317 2.436353 1.358451 7 C 1.460375 2.498645 3.816653 4.287373 3.783006 8 C 2.450484 1.364659 2.478205 3.702876 4.221798 9 H 3.466700 2.182801 1.089345 2.137931 3.442377 10 H 3.917011 3.454759 2.135703 1.090294 2.178245 11 H 3.435493 3.948755 3.400038 2.180740 1.087991 12 H 2.176871 3.486361 3.926179 3.439484 2.140864 13 H 2.206306 3.490836 4.691414 4.929941 4.130077 14 H 3.436334 2.139228 2.737303 4.076282 4.878712 15 S 2.101492 2.522849 3.657241 4.254003 4.037658 16 O 3.775328 4.199685 5.284216 5.862826 5.587201 17 O 3.234871 4.093578 5.070883 5.327603 4.728774 18 H 2.796632 2.181097 3.478974 4.626433 4.938919 19 H 2.229961 2.814970 4.233984 4.919134 4.603908 6 7 8 9 10 6 C 0.000000 7 C 2.549922 0.000000 8 C 3.755433 2.827951 0.000000 9 H 3.925533 4.675845 2.699747 0.000000 10 H 3.397305 5.376986 4.607668 2.494068 0.000000 11 H 2.140246 4.685819 5.308765 4.310450 2.460988 12 H 1.090070 2.756293 4.621936 5.015270 4.309840 13 H 2.779133 1.096681 3.923945 5.629822 5.996019 14 H 4.633612 3.897599 1.080139 2.516739 4.808941 15 S 3.121811 1.892579 2.609346 4.360615 5.262791 16 O 4.645700 3.180953 3.992675 5.882634 6.815783 17 O 3.713367 2.760475 4.349694 5.879041 6.281763 18 H 4.224418 2.599132 1.075974 3.750697 5.586304 19 H 3.456041 1.094684 2.713946 4.937942 5.997181 11 12 13 14 15 11 H 0.000000 12 H 2.499912 0.000000 13 H 4.857922 2.535395 0.000000 14 H 5.941680 5.571994 4.991767 0.000000 15 S 4.963347 3.551229 2.550357 3.413669 0.000000 16 O 6.409707 4.839406 3.462920 4.604815 1.724286 17 O 5.406130 3.674643 2.708862 5.145981 1.744971 18 H 6.019682 4.920454 3.645900 1.782095 2.660903 19 H 5.550625 3.713320 1.789120 3.737350 2.531973 16 17 18 19 16 O 0.000000 17 O 1.471286 0.000000 18 H 3.793485 4.298543 0.000000 19 H 3.624852 3.561369 2.123839 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443188 -0.236471 0.741623 2 6 0 0.975529 1.030579 0.239572 3 6 0 2.215784 0.964636 -0.528915 4 6 0 2.860506 -0.210281 -0.725561 5 6 0 2.338193 -1.449547 -0.188287 6 6 0 1.180029 -1.457815 0.521625 7 6 0 -0.801793 -0.188792 1.503490 8 6 0 0.236080 2.172728 0.344460 9 1 0 2.608483 1.904203 -0.915790 10 1 0 3.793783 -0.258554 -1.287171 11 1 0 2.905428 -2.360750 -0.366270 12 1 0 0.778615 -2.377470 0.947483 13 1 0 -1.203261 -1.124170 1.911658 14 1 0 0.492157 3.066389 -0.205536 15 16 0 -1.349508 0.192790 -0.267459 16 8 0 -2.993140 0.112715 -0.782458 17 8 0 -2.371347 -1.196863 -0.531336 18 1 0 -0.550104 2.358963 1.055060 19 1 0 -1.002181 0.629708 2.202228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8881038 0.7597000 0.6516710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2098919103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.018521 0.004070 0.005142 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142479581694 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0042 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 -0.000595014 -0.000052273 0.000018654 2 6 -0.000286102 0.001697009 0.000699592 3 6 -0.000015402 0.000280669 -0.000191318 4 6 0.000233899 -0.000260479 -0.000009162 5 6 -0.000740421 -0.000169746 0.000450828 6 6 0.001091065 -0.000516429 -0.000514436 7 6 -0.001225907 -0.000297856 0.000150913 8 6 0.000815531 0.000344118 -0.000063471 9 1 -0.000113915 -0.000030350 -0.000113847 10 1 -0.000004184 -0.000043923 -0.000000975 11 1 0.000001986 -0.000049911 0.000010119 12 1 -0.000032619 -0.000075114 -0.000100573 13 1 -0.000079145 0.000278927 -0.000055076 14 1 -0.000054071 0.000050872 -0.000069352 15 16 -0.001539824 -0.001480614 0.000809103 16 8 0.004805207 -0.006750791 -0.002095600 17 8 -0.004044039 0.007214274 0.000761314 18 1 0.000051115 0.000189489 0.000072445 19 1 0.001731841 -0.000327873 0.000240844 ------------------------------------------------------------------- Cartesian Forces: Max 0.007214274 RMS 0.001673094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007819661 RMS 0.001447394 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 18 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01783 0.00065 0.00315 0.00577 0.00667 Eigenvalues --- 0.00951 0.01051 0.01700 0.01739 0.01905 Eigenvalues --- 0.02043 0.02120 0.02434 0.02711 0.02784 Eigenvalues --- 0.02892 0.03261 0.03496 0.04311 0.04780 Eigenvalues --- 0.08514 0.08882 0.10126 0.10240 0.10456 Eigenvalues --- 0.10924 0.11026 0.11079 0.11535 0.12090 Eigenvalues --- 0.13450 0.14724 0.18843 0.21744 0.23877 Eigenvalues --- 0.25855 0.25960 0.26541 0.26647 0.27616 Eigenvalues --- 0.27721 0.27918 0.28641 0.37639 0.38861 Eigenvalues --- 0.40949 0.56578 0.64484 0.68601 0.71634 Eigenvalues --- 1.07092 Eigenvectors required to have negative eigenvalues: D27 D23 R7 A9 D32 1 -0.29259 -0.27607 0.26559 0.25375 0.23586 D30 D25 D12 R4 D11 1 -0.23187 -0.22548 0.21610 -0.20078 0.19044 RFO step: Lambda0=7.876561409D-05 Lambda=-5.74189843D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03428543 RMS(Int)= 0.00410037 Iteration 2 RMS(Cart)= 0.00265717 RMS(Int)= 0.00136555 Iteration 3 RMS(Cart)= 0.00004545 RMS(Int)= 0.00136518 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00136518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76498 0.00047 0.00000 0.00342 0.00350 2.76848 R2 2.72738 0.00065 0.00000 0.00241 0.00252 2.72990 R3 2.75971 -0.00026 0.00000 -0.01781 -0.01718 2.74252 R4 3.97124 -0.00005 0.00000 0.04912 0.04841 4.01965 R5 2.76000 0.00018 0.00000 0.00039 0.00007 2.76008 R6 2.57883 -0.00012 0.00000 0.00227 0.00227 2.58110 R7 4.76749 0.00105 0.00000 -0.01759 -0.01791 4.74958 R8 2.55970 0.00052 0.00000 0.00084 0.00074 2.56044 R9 2.05856 -0.00004 0.00000 0.00023 0.00023 2.05880 R10 2.73668 0.00024 0.00000 -0.00087 -0.00066 2.73602 R11 2.06036 -0.00001 0.00000 0.00010 0.00010 2.06046 R12 2.56710 -0.00082 0.00000 -0.00184 -0.00152 2.56558 R13 2.05601 0.00003 0.00000 0.00098 0.00098 2.05698 R14 2.05993 0.00007 0.00000 0.00023 0.00023 2.06016 R15 2.07243 -0.00026 0.00000 -0.00315 -0.00315 2.06928 R16 3.57646 0.00076 0.00000 0.04118 0.04171 3.61816 R17 2.06865 -0.00030 0.00000 -0.00190 -0.00190 2.06676 R18 2.04117 0.00006 0.00000 0.00116 0.00116 2.04232 R19 2.03330 -0.00001 0.00000 0.00167 0.00167 2.03496 R20 3.25843 -0.00357 0.00000 0.00727 0.00727 3.26570 R21 3.29752 -0.00392 0.00000 0.00040 0.00040 3.29792 A1 2.08835 0.00036 0.00000 0.00214 0.00091 2.08926 A2 2.04981 -0.00025 0.00000 0.00035 0.00111 2.05091 A3 2.14407 -0.00012 0.00000 -0.00102 -0.00110 2.14297 A4 2.13552 -0.00072 0.00000 -0.00451 -0.00489 2.13063 A5 2.03801 -0.00030 0.00000 -0.00362 -0.00216 2.03585 A6 2.09584 0.00092 0.00000 0.00282 0.00143 2.09727 A7 2.13929 -0.00064 0.00000 -0.00044 -0.00049 2.13880 A8 2.29409 -0.00070 0.00000 -0.01232 -0.01229 2.28180 A9 1.36332 0.00127 0.00000 -0.01489 -0.01543 1.34789 A10 2.11734 -0.00022 0.00000 0.00196 0.00129 2.11863 A11 2.04210 0.00009 0.00000 -0.00066 -0.00033 2.04177 A12 2.12350 0.00013 0.00000 -0.00126 -0.00093 2.12257 A13 2.11383 0.00023 0.00000 0.00037 0.00023 2.11406 A14 2.11836 -0.00007 0.00000 -0.00026 -0.00019 2.11817 A15 2.05098 -0.00016 0.00000 -0.00009 -0.00002 2.05096 A16 2.10201 0.00019 0.00000 0.00040 0.00070 2.10271 A17 2.05778 -0.00005 0.00000 0.00003 -0.00012 2.05765 A18 2.12337 -0.00013 0.00000 -0.00041 -0.00056 2.12282 A19 2.10572 -0.00027 0.00000 -0.00071 -0.00052 2.10520 A20 2.05600 0.00019 0.00000 -0.00029 -0.00039 2.05561 A21 2.12145 0.00008 0.00000 0.00099 0.00089 2.12235 A22 2.06963 -0.00016 0.00000 0.01167 0.01008 2.07971 A23 2.11001 -0.00022 0.00000 -0.01229 -0.01026 2.09975 A24 1.99796 -0.00052 0.00000 -0.01447 -0.01448 1.98347 A25 1.91044 -0.00005 0.00000 0.00504 0.00485 1.91529 A26 1.97529 0.00126 0.00000 -0.00376 -0.00339 1.97190 A27 2.12334 -0.00009 0.00000 -0.00090 -0.00091 2.12243 A28 2.20377 0.00021 0.00000 -0.00079 -0.00080 2.20297 A29 1.94583 -0.00012 0.00000 0.00057 0.00056 1.94639 A30 1.99269 0.00429 0.00000 0.03422 0.03387 2.02656 A31 1.17254 -0.00036 0.00000 -0.00428 -0.00382 1.16872 A32 2.83688 0.00346 0.00000 -0.04334 -0.04654 2.79033 A33 2.55807 0.00438 0.00000 0.04384 0.04276 2.60083 A34 2.14836 -0.00134 0.00000 0.08001 0.08372 2.23208 A35 1.72178 0.00296 0.00000 0.00426 0.00557 1.72735 A36 0.87584 -0.00782 0.00000 -0.01335 -0.01250 0.86335 A37 2.86853 -0.00353 0.00000 0.02088 0.02137 2.88990 A38 2.92841 -0.00109 0.00000 0.08725 0.09442 3.02282 D1 0.05334 0.00027 0.00000 -0.01287 -0.01288 0.04045 D2 3.04701 0.00007 0.00000 -0.02198 -0.02164 3.02537 D3 -3.13379 0.00005 0.00000 0.02237 0.02285 -3.11094 D4 -0.14011 -0.00015 0.00000 0.01326 0.01409 -0.12603 D5 -0.04163 -0.00014 0.00000 0.01614 0.01621 -0.02542 D6 3.09414 -0.00011 0.00000 0.01455 0.01476 3.10891 D7 -3.13512 0.00010 0.00000 -0.02114 -0.02154 3.12652 D8 0.00065 0.00012 0.00000 -0.02273 -0.02299 -0.02234 D9 1.85287 0.00011 0.00000 -0.02281 -0.02326 1.82961 D10 -1.29454 0.00013 0.00000 -0.02440 -0.02471 -1.31925 D11 -3.11323 0.00024 0.00000 -0.04448 -0.04471 3.12524 D12 -0.66657 -0.00046 0.00000 -0.03537 -0.03534 -0.70191 D13 -0.01874 0.00002 0.00000 -0.00793 -0.00773 -0.02648 D14 2.42792 -0.00067 0.00000 0.00118 0.00163 2.42955 D15 0.64216 0.00075 0.00000 0.04811 0.04722 0.68938 D16 -0.03727 -0.00027 0.00000 0.00234 0.00235 -0.03492 D17 3.12782 -0.00029 0.00000 0.00080 0.00095 3.12877 D18 -3.02695 -0.00021 0.00000 0.01141 0.01117 -3.01578 D19 0.13814 -0.00023 0.00000 0.00986 0.00977 0.14791 D20 -1.21587 0.00053 0.00000 -0.02358 -0.02415 -1.24003 D21 1.94922 0.00051 0.00000 -0.02513 -0.02555 1.92366 D22 -2.89551 0.00010 0.00000 0.01641 0.01607 -2.87945 D23 0.41277 0.00012 0.00000 0.02544 0.02509 0.43786 D24 0.08930 -0.00007 0.00000 0.00650 0.00664 0.09594 D25 -2.88561 -0.00005 0.00000 0.01553 0.01567 -2.86994 D26 -2.21318 0.00012 0.00000 0.03166 0.03186 -2.18132 D27 1.09510 0.00013 0.00000 0.04069 0.04089 1.13599 D28 2.36771 0.00004 0.00000 0.00040 0.00163 2.36934 D29 -1.65468 0.00059 0.00000 0.20844 0.20484 -1.44984 D30 1.14501 -0.00108 0.00000 0.04286 0.04232 1.18734 D31 -1.76465 0.00010 0.00000 -0.01790 -0.01656 -1.78121 D32 0.49616 0.00065 0.00000 0.19014 0.18665 0.68281 D33 -2.98734 -0.00102 0.00000 0.02456 0.02413 -2.96321 D34 0.00788 0.00014 0.00000 0.00547 0.00539 0.01327 D35 -3.12639 0.00006 0.00000 0.00190 0.00193 -3.12446 D36 3.12488 0.00017 0.00000 0.00710 0.00686 3.13174 D37 -0.00939 0.00008 0.00000 0.00353 0.00340 -0.00599 D38 0.00635 0.00001 0.00000 -0.00246 -0.00236 0.00399 D39 -3.12746 -0.00003 0.00000 -0.00522 -0.00521 -3.13267 D40 3.14089 0.00009 0.00000 0.00097 0.00097 -3.14132 D41 0.00709 0.00006 0.00000 -0.00178 -0.00188 0.00521 D42 0.01095 -0.00002 0.00000 -0.00850 -0.00856 0.00238 D43 -3.12461 -0.00004 0.00000 -0.00683 -0.00705 -3.13166 D44 -3.13873 0.00002 0.00000 -0.00563 -0.00560 3.13885 D45 0.00890 0.00000 0.00000 -0.00397 -0.00409 0.00481 D46 -2.57202 -0.00011 0.00000 -0.01496 -0.01208 -2.58409 D47 0.84940 -0.00365 0.00000 -0.00972 -0.01506 0.83435 D48 0.01818 0.00344 0.00000 0.03496 0.03608 0.05426 D49 1.50554 -0.00071 0.00000 -0.00617 -0.00351 1.50203 D50 -1.35622 -0.00425 0.00000 -0.00093 -0.00649 -1.36272 D51 -2.18745 0.00285 0.00000 0.04375 0.04464 -2.14280 Item Value Threshold Converged? Maximum Force 0.007820 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.191527 0.001800 NO RMS Displacement 0.035181 0.001200 NO Predicted change in Energy=-2.873047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562970 -0.452919 0.661044 2 6 0 0.874541 0.970786 0.511825 3 6 0 2.014857 1.306306 -0.336920 4 6 0 2.768051 0.342847 -0.920252 5 6 0 2.461135 -1.060242 -0.737543 6 6 0 1.402803 -1.440204 0.023221 7 6 0 -0.590033 -0.805708 1.468721 8 6 0 0.014492 1.915818 0.994323 9 1 0 2.243977 2.364081 -0.461649 10 1 0 3.628725 0.593469 -1.540970 11 1 0 3.106116 -1.790109 -1.223488 12 1 0 1.160475 -2.491411 0.180560 13 1 0 -0.856684 -1.861305 1.585644 14 1 0 0.087703 2.952494 0.697734 15 16 0 -1.378419 0.019748 -0.068467 16 8 0 -3.026990 -0.049644 -0.582122 17 8 0 -2.332634 -1.325004 -0.640108 18 1 0 -0.691368 1.783419 1.796725 19 1 0 -0.799188 -0.266885 2.397194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465019 0.000000 3 C 2.489736 1.460570 0.000000 4 C 2.827742 2.455715 1.354928 0.000000 5 C 2.434731 2.864136 2.441354 1.447840 0.000000 6 C 1.444600 2.516082 2.836834 2.435840 1.357644 7 C 1.451281 2.493302 3.808726 4.278212 3.773859 8 C 2.454143 1.365859 2.478946 3.704311 4.224021 9 H 3.467235 2.182723 1.089469 2.137839 3.442276 10 H 3.916970 3.455701 2.135987 1.090349 2.177963 11 H 3.436151 3.951428 3.400681 2.180766 1.088508 12 H 2.177918 3.489743 3.926883 3.439347 2.140765 13 H 2.203146 3.488691 4.687831 4.927120 4.128779 14 H 3.438614 2.140290 2.737585 4.075832 4.878037 15 S 2.127108 2.513372 3.638904 4.245367 4.044281 16 O 3.820459 4.178509 5.226754 5.818152 5.582560 17 O 3.292119 4.108963 5.090815 5.373751 4.802063 18 H 2.804344 2.182524 3.479043 4.628693 4.944411 19 H 2.214565 2.808525 4.227193 4.909421 4.591916 6 7 8 9 10 6 C 0.000000 7 C 2.542332 0.000000 8 C 3.759432 2.827933 0.000000 9 H 3.926227 4.669637 2.700259 0.000000 10 H 3.396652 5.367854 4.608578 2.493497 0.000000 11 H 2.139624 4.677452 5.311376 4.310566 2.460764 12 H 1.090191 2.750497 4.625922 5.016196 4.309572 13 H 2.779168 1.095016 3.921131 5.626669 5.993373 14 H 4.634679 3.895873 1.080751 2.517919 4.807872 15 S 3.142461 1.914648 2.581627 4.332694 5.250610 16 O 4.682218 3.273584 3.949536 5.798593 6.755111 17 O 3.795625 2.784509 4.322417 5.881035 6.326918 18 H 4.233511 2.611787 1.076856 3.748823 5.587432 19 H 3.444007 1.093680 2.719249 4.935162 5.987967 11 12 13 14 15 11 H 0.000000 12 H 2.499739 0.000000 13 H 4.857991 2.537760 0.000000 14 H 5.940892 5.572649 4.985270 0.000000 15 S 4.971992 3.579653 2.558643 3.367132 0.000000 16 O 6.407461 4.907013 3.562521 4.511339 1.728134 17 O 5.489686 3.773037 2.723972 5.093609 1.745182 18 H 6.026000 4.931074 3.654573 1.783668 2.657351 19 H 5.539038 3.701656 1.789998 3.746885 2.548951 16 17 18 19 16 O 0.000000 17 O 1.453285 0.000000 18 H 3.804493 4.277173 0.000000 19 H 3.726476 3.563184 2.139144 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470890 -0.263060 0.764745 2 6 0 0.961554 1.025184 0.268806 3 6 0 2.183597 0.996883 -0.530616 4 6 0 2.848216 -0.160749 -0.762991 5 6 0 2.362633 -1.420494 -0.240028 6 6 0 1.221761 -1.467216 0.494428 7 6 0 -0.763325 -0.261349 1.528243 8 6 0 0.194955 2.148031 0.399618 9 1 0 2.546642 1.950418 -0.912599 10 1 0 3.769048 -0.179112 -1.346594 11 1 0 2.942500 -2.317093 -0.451488 12 1 0 0.844447 -2.404132 0.904717 13 1 0 -1.162815 -1.211200 1.898717 14 1 0 0.411408 3.049503 -0.155825 15 16 0 -1.350812 0.181547 -0.239405 16 8 0 -2.961352 0.138413 -0.864499 17 8 0 -2.424808 -1.166160 -0.514863 18 1 0 -0.569171 2.314111 1.139988 19 1 0 -0.961476 0.531342 2.255232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8727917 0.7547043 0.6537529 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 337.9251920744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.013432 -0.002609 -0.003829 Ang= -1.63 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) = 0.142203732062 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0042 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 0.000107814 0.000115670 0.000016729 2 6 0.000143304 -0.000696777 -0.000442677 3 6 -0.000119274 0.000209082 0.000036458 4 6 0.000055179 -0.000003259 0.000024672 5 6 0.000028822 -0.000007773 -0.000035647 6 6 0.000008072 0.000120091 0.000039677 7 6 0.000080589 0.000547724 0.000236471 8 6 -0.000072441 -0.000203748 0.000161737 9 1 -0.000050890 0.000013032 -0.000065392 10 1 0.000000423 0.000002600 -0.000007426 11 1 0.000020088 -0.000003098 0.000020698 12 1 -0.000015362 -0.000002184 -0.000016730 13 1 0.000018031 -0.000037814 -0.000043062 14 1 -0.000029478 -0.000013790 -0.000035372 15 16 -0.000225356 -0.000201029 0.000746687 16 8 -0.000222808 0.000674647 -0.000240478 17 8 0.000303417 -0.000484397 -0.000331833 18 1 0.000025876 -0.000019637 0.000017718 19 1 -0.000056006 -0.000009340 -0.000082229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746687 RMS 0.000226246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621225 RMS 0.000146977 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 17 18 20 21 22 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 --- -0.01498 0.00066 0.00526 0.00622 0.00675 Eigenvalues --- 0.01006 0.01105 0.01666 0.01719 0.01906 Eigenvalues --- 0.02042 0.02126 0.02397 0.02712 0.02781 Eigenvalues --- 0.02893 0.03238 0.03489 0.04322 0.04774 Eigenvalues --- 0.08518 0.08912 0.09924 0.10312 0.10494 Eigenvalues --- 0.10927 0.11027 0.11084 0.11561 0.12218 Eigenvalues --- 0.13488 0.14724 0.18849 0.21743 0.24003 Eigenvalues --- 0.25858 0.25962 0.26541 0.26652 0.27619 Eigenvalues --- 0.27719 0.27918 0.28741 0.37662 0.38866 Eigenvalues --- 0.40996 0.56813 0.64490 0.68615 0.71655 Eigenvalues --- 1.07641 Eigenvectors required to have negative eigenvalues: D27 R7 D23 A9 D12 1 0.30603 -0.29512 0.27986 -0.26229 -0.24337 D25 D20 R4 D21 D11 1 0.23201 -0.20946 0.20884 -0.19919 -0.19311 RFO step: Lambda0=2.262752377D-06 Lambda=-1.29570779D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03303225 RMS(Int)= 0.00583612 Iteration 2 RMS(Cart)= 0.00439143 RMS(Int)= 0.00179939 Iteration 3 RMS(Cart)= 0.00009014 RMS(Int)= 0.00179827 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00179827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76848 -0.00032 0.00000 0.00268 0.00150 2.76999 R2 2.72990 -0.00002 0.00000 0.00350 0.00360 2.73350 R3 2.74252 -0.00004 0.00000 -0.01732 -0.01678 2.72574 R4 4.01965 0.00010 0.00000 0.03775 0.03725 4.05690 R5 2.76008 -0.00003 0.00000 0.00097 0.00053 2.76061 R6 2.58110 -0.00007 0.00000 -0.00127 -0.00127 2.57983 R7 4.74958 -0.00019 0.00000 -0.00401 -0.00392 4.74567 R8 2.56044 0.00000 0.00000 -0.00114 -0.00121 2.55923 R9 2.05880 0.00001 0.00000 0.00025 0.00025 2.05905 R10 2.73602 -0.00003 0.00000 0.00179 0.00214 2.73817 R11 2.06046 0.00001 0.00000 -0.00008 -0.00008 2.06038 R12 2.56558 0.00004 0.00000 -0.00136 -0.00092 2.56466 R13 2.05698 0.00000 0.00000 0.00083 0.00083 2.05781 R14 2.06016 0.00000 0.00000 0.00019 0.00019 2.06035 R15 2.06928 0.00003 0.00000 -0.00179 -0.00179 2.06749 R16 3.61816 -0.00006 0.00000 0.04580 0.04646 3.66462 R17 2.06676 -0.00006 0.00000 -0.00273 -0.00273 2.06403 R18 2.04232 -0.00001 0.00000 0.00069 0.00069 2.04301 R19 2.03496 0.00000 0.00000 0.00177 0.00177 2.03673 R20 3.26570 0.00026 0.00000 0.00400 0.00400 3.26970 R21 3.29792 0.00032 0.00000 -0.00218 -0.00218 3.29574 A1 2.08926 -0.00005 0.00000 -0.00589 -0.00716 2.08210 A2 2.05091 -0.00016 0.00000 0.00308 0.00379 2.05470 A3 2.14297 0.00021 0.00000 0.00299 0.00336 2.14632 A4 2.13063 0.00005 0.00000 -0.00526 -0.00609 2.12454 A5 2.03585 0.00009 0.00000 0.00470 0.00679 2.04264 A6 2.09727 -0.00020 0.00000 -0.00015 -0.00241 2.09486 A7 2.13880 0.00012 0.00000 -0.00332 -0.00312 2.13568 A8 2.28180 0.00004 0.00000 -0.01644 -0.01657 2.26523 A9 1.34789 -0.00023 0.00000 0.00381 0.00335 1.35123 A10 2.11863 0.00001 0.00000 -0.00143 -0.00248 2.11615 A11 2.04177 -0.00001 0.00000 0.00044 0.00097 2.04274 A12 2.12257 0.00000 0.00000 0.00104 0.00155 2.12412 A13 2.11406 -0.00007 0.00000 -0.00121 -0.00145 2.11261 A14 2.11817 0.00003 0.00000 0.00129 0.00140 2.11957 A15 2.05096 0.00003 0.00000 -0.00007 0.00005 2.05101 A16 2.10271 -0.00004 0.00000 0.00197 0.00228 2.10499 A17 2.05765 0.00002 0.00000 -0.00143 -0.00159 2.05606 A18 2.12282 0.00002 0.00000 -0.00052 -0.00068 2.12213 A19 2.10520 0.00006 0.00000 0.00178 0.00184 2.10704 A20 2.05561 -0.00003 0.00000 -0.00167 -0.00170 2.05391 A21 2.12235 -0.00003 0.00000 -0.00012 -0.00015 2.12220 A22 2.07971 -0.00006 0.00000 0.00376 0.00107 2.08078 A23 2.09975 0.00004 0.00000 0.01286 0.01573 2.11548 A24 1.98347 -0.00005 0.00000 -0.00486 -0.00525 1.97823 A25 1.91529 0.00004 0.00000 0.00566 0.00505 1.92034 A26 1.97190 -0.00003 0.00000 -0.03160 -0.03089 1.94100 A27 2.12243 0.00002 0.00000 0.00194 0.00192 2.12435 A28 2.20297 -0.00004 0.00000 -0.00276 -0.00278 2.20019 A29 1.94639 0.00002 0.00000 0.00249 0.00247 1.94886 A30 2.02656 -0.00022 0.00000 0.02717 0.02622 2.05277 A31 1.16872 -0.00011 0.00000 -0.00666 -0.00662 1.16210 A32 2.79033 -0.00034 0.00000 -0.05318 -0.05810 2.73223 A33 2.60083 -0.00033 0.00000 0.02477 0.02288 2.62371 A34 2.23208 0.00032 0.00000 0.09536 0.09909 2.33117 A35 1.72735 0.00007 0.00000 0.02354 0.02372 1.75107 A36 0.86335 0.00062 0.00000 0.00118 0.00116 0.86451 A37 2.88990 0.00040 0.00000 0.02835 0.02738 2.91728 A38 3.02282 0.00011 0.00000 0.10174 0.10978 3.13260 D1 0.04045 -0.00002 0.00000 0.00047 0.00055 0.04101 D2 3.02537 0.00002 0.00000 0.00861 0.00927 3.03463 D3 -3.11094 -0.00001 0.00000 0.02101 0.02143 -3.08951 D4 -0.12603 0.00003 0.00000 0.02915 0.03014 -0.09589 D5 -0.02542 0.00002 0.00000 0.00925 0.00921 -0.01620 D6 3.10891 0.00002 0.00000 0.00841 0.00855 3.11746 D7 3.12652 0.00002 0.00000 -0.01241 -0.01281 3.11371 D8 -0.02234 0.00002 0.00000 -0.01325 -0.01348 -0.03582 D9 1.82961 -0.00004 0.00000 -0.02150 -0.02200 1.80761 D10 -1.31925 -0.00004 0.00000 -0.02235 -0.02266 -1.34191 D11 3.12524 0.00001 0.00000 -0.02070 -0.02088 3.10436 D12 -0.70191 0.00003 0.00000 0.01700 0.01727 -0.68465 D13 -0.02648 0.00001 0.00000 0.00046 0.00076 -0.02572 D14 2.42955 0.00004 0.00000 0.03816 0.03891 2.46846 D15 0.68938 -0.00017 0.00000 0.01532 0.01461 0.70399 D16 -0.03492 0.00001 0.00000 -0.00822 -0.00820 -0.04312 D17 3.12877 0.00001 0.00000 -0.01079 -0.01060 3.11818 D18 -3.01578 0.00000 0.00000 -0.01690 -0.01724 -3.03301 D19 0.14791 0.00001 0.00000 -0.01947 -0.01963 0.12828 D20 -1.24003 -0.00019 0.00000 -0.02799 -0.02875 -1.26877 D21 1.92366 -0.00019 0.00000 -0.03056 -0.03114 1.89253 D22 -2.87945 -0.00002 0.00000 -0.00935 -0.00994 -2.88938 D23 0.43786 -0.00003 0.00000 -0.02235 -0.02294 0.41492 D24 0.09594 0.00002 0.00000 0.00005 0.00017 0.09611 D25 -2.86994 0.00000 0.00000 -0.01295 -0.01283 -2.88277 D26 -2.18132 0.00008 0.00000 0.01833 0.01881 -2.16251 D27 1.13599 0.00007 0.00000 0.00534 0.00581 1.14179 D28 2.36934 0.00027 0.00000 0.01201 0.01433 2.38367 D29 -1.44984 0.00016 0.00000 0.22141 0.21577 -1.23406 D30 1.18734 -0.00004 0.00000 0.00040 -0.00036 1.18698 D31 -1.78121 0.00025 0.00000 0.00636 0.00865 -1.77255 D32 0.68281 0.00014 0.00000 0.21576 0.21009 0.89290 D33 -2.96321 -0.00006 0.00000 -0.00525 -0.00604 -2.96925 D34 0.01327 -0.00001 0.00000 0.00639 0.00623 0.01950 D35 -3.12446 0.00000 0.00000 0.00239 0.00240 -3.12207 D36 3.13174 -0.00001 0.00000 0.00907 0.00872 3.14046 D37 -0.00599 0.00000 0.00000 0.00507 0.00489 -0.00110 D38 0.00399 0.00001 0.00000 0.00359 0.00371 0.00770 D39 -3.13267 0.00001 0.00000 0.00022 0.00025 -3.13242 D40 -3.14132 0.00000 0.00000 0.00745 0.00740 -3.13392 D41 0.00521 0.00000 0.00000 0.00407 0.00394 0.00915 D42 0.00238 -0.00001 0.00000 -0.01130 -0.01135 -0.00897 D43 -3.13166 -0.00002 0.00000 -0.01042 -0.01065 3.14087 D44 3.13885 -0.00002 0.00000 -0.00780 -0.00776 3.13109 D45 0.00481 -0.00002 0.00000 -0.00692 -0.00706 -0.00225 D46 -2.58409 0.00000 0.00000 -0.00388 -0.00023 -2.58432 D47 0.83435 0.00038 0.00000 -0.01551 -0.02255 0.81179 D48 0.05426 -0.00037 0.00000 0.01417 0.01554 0.06980 D49 1.50203 0.00002 0.00000 0.01918 0.02245 1.52448 D50 -1.36272 0.00040 0.00000 0.00756 0.00013 -1.36259 D51 -2.14280 -0.00035 0.00000 0.03723 0.03822 -2.10458 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.241078 0.001800 NO RMS Displacement 0.035610 0.001200 NO Predicted change in Energy=-6.077905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574546 -0.462862 0.688793 2 6 0 0.873600 0.961885 0.517702 3 6 0 1.994337 1.305082 -0.354219 4 6 0 2.752154 0.344706 -0.935149 5 6 0 2.463047 -1.060427 -0.731319 6 6 0 1.416623 -1.445439 0.042398 7 6 0 -0.569064 -0.816589 1.493501 8 6 0 0.019649 1.903699 1.015192 9 1 0 2.202658 2.364696 -0.499307 10 1 0 3.600352 0.597206 -1.571996 11 1 0 3.111764 -1.788075 -1.216597 12 1 0 1.184119 -2.498000 0.206079 13 1 0 -0.835438 -1.871481 1.608562 14 1 0 0.080722 2.940854 0.716209 15 16 0 -1.380105 0.015847 -0.058882 16 8 0 -2.983289 0.018166 -0.709695 17 8 0 -2.368410 -1.299132 -0.638292 18 1 0 -0.677002 1.763633 1.825557 19 1 0 -0.809734 -0.268237 2.406938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465814 0.000000 3 C 2.495858 1.460850 0.000000 4 C 2.833960 2.453702 1.354285 0.000000 5 C 2.437260 2.859396 2.440804 1.448975 0.000000 6 C 1.446505 2.513165 2.838384 2.438003 1.357157 7 C 1.442401 2.489263 3.806124 4.275211 3.768684 8 C 2.452562 1.365189 2.476494 3.701469 4.219780 9 H 3.472379 2.183709 1.089601 2.138285 3.442833 10 H 3.923062 3.454708 2.136201 1.090308 2.178978 11 H 3.438630 3.947082 3.399994 2.181120 1.088944 12 H 2.178618 3.487741 3.928590 3.441237 2.140325 13 H 2.195049 3.484071 4.685156 4.924710 4.124665 14 H 3.439462 2.141116 2.735597 4.074742 4.876583 15 S 2.146821 2.511299 3.624391 4.236928 4.047265 16 O 3.852967 4.156044 5.153570 5.749154 5.552154 17 O 3.334891 4.118149 5.088830 5.386140 4.838245 18 H 2.795691 2.181204 3.478181 4.625361 4.936885 19 H 2.214979 2.813544 4.238176 4.922631 4.602969 6 7 8 9 10 6 C 0.000000 7 C 2.538524 0.000000 8 C 3.756939 2.824062 0.000000 9 H 3.927903 4.666294 2.696620 0.000000 10 H 3.398138 5.364710 4.606724 2.495643 0.000000 11 H 2.139152 4.672998 5.307660 4.311205 2.460608 12 H 1.090291 2.749227 4.624457 5.018048 4.310456 13 H 2.775998 1.094071 3.916024 5.623019 5.990543 14 H 4.634460 3.891629 1.081116 2.512380 4.807948 15 S 3.157103 1.939234 2.583975 4.306653 5.237599 16 O 4.697554 3.373332 3.943109 5.696009 6.665072 17 O 3.848535 2.831084 4.323767 5.859831 6.331984 18 H 4.226235 2.603738 1.077790 3.749495 5.585667 19 H 3.454492 1.092236 2.709639 4.945009 6.002480 11 12 13 14 15 11 H 0.000000 12 H 2.498763 0.000000 13 H 4.854780 2.537340 0.000000 14 H 5.940179 5.573047 4.979378 0.000000 15 S 4.977080 3.600677 2.576633 3.360126 0.000000 16 O 6.377236 4.953486 3.682166 4.468050 1.730250 17 O 5.532252 3.843268 2.779558 5.080394 1.744028 18 H 6.018644 4.924225 3.645029 1.786238 2.664623 19 H 5.551402 3.713633 1.791215 3.734936 2.546821 16 17 18 19 16 O 0.000000 17 O 1.455489 0.000000 18 H 3.846182 4.279245 0.000000 19 H 3.810482 3.572904 2.117574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488159 -0.273471 0.792042 2 6 0 0.953745 1.019144 0.281172 3 6 0 2.149495 1.009770 -0.557981 4 6 0 2.823689 -0.137980 -0.807417 5 6 0 2.368483 -1.403994 -0.269342 6 6 0 1.246858 -1.467944 0.492067 7 6 0 -0.727996 -0.289953 1.567425 8 6 0 0.186383 2.135942 0.447481 9 1 0 2.482700 1.967690 -0.956220 10 1 0 3.726654 -0.145874 -1.418451 11 1 0 2.955602 -2.292696 -0.495834 12 1 0 0.889485 -2.411853 0.904445 13 1 0 -1.116727 -1.245854 1.930923 14 1 0 0.378903 3.045224 -0.104744 15 16 0 -1.359099 0.171328 -0.207275 16 8 0 -2.916086 0.151761 -0.961710 17 8 0 -2.457531 -1.150872 -0.502011 18 1 0 -0.562541 2.283596 1.208364 19 1 0 -0.952463 0.502318 2.284991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8374575 0.7522984 0.6590287 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 337.5833264170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005683 -0.002153 -0.001821 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142196931709 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0042 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 -0.000662422 -0.000055124 0.000266328 2 6 -0.000635102 0.001150251 0.000781614 3 6 0.000167105 -0.000316758 -0.000077425 4 6 0.000025808 -0.000059151 -0.000048561 5 6 -0.000214033 -0.000038290 0.000095652 6 6 -0.000027479 -0.000225152 -0.000202919 7 6 0.000311729 -0.000611203 -0.000721477 8 6 0.000301053 0.000435812 -0.000108166 9 1 0.000030670 -0.000013979 0.000052564 10 1 -0.000010201 -0.000012649 -0.000009255 11 1 -0.000011148 -0.000015415 -0.000013087 12 1 0.000067379 -0.000021633 0.000068155 13 1 -0.000154437 0.000107851 0.000085595 14 1 0.000034927 0.000042420 0.000036682 15 16 0.000575681 -0.000262198 -0.000521665 16 8 0.000387411 -0.001364672 0.000155178 17 8 -0.000584610 0.001237137 0.000103805 18 1 -0.000056511 0.000015852 -0.000045250 19 1 0.000454180 0.000006901 0.000102230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364672 RMS 0.000403911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347799 RMS 0.000294625 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 17 18 19 20 21 22 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 --- -0.01354 0.00131 0.00505 0.00578 0.00768 Eigenvalues --- 0.01018 0.01075 0.01580 0.01701 0.01906 Eigenvalues --- 0.02040 0.02122 0.02376 0.02714 0.02795 Eigenvalues --- 0.02911 0.03212 0.03432 0.04306 0.04749 Eigenvalues --- 0.08509 0.08900 0.09829 0.10286 0.10459 Eigenvalues --- 0.10926 0.11031 0.11084 0.11591 0.12173 Eigenvalues --- 0.13491 0.14725 0.18829 0.21743 0.24014 Eigenvalues --- 0.25855 0.25962 0.26541 0.26653 0.27618 Eigenvalues --- 0.27720 0.27918 0.28765 0.37665 0.38864 Eigenvalues --- 0.41002 0.56783 0.64488 0.68613 0.71658 Eigenvalues --- 1.07600 Eigenvectors required to have negative eigenvalues: R7 D27 D23 A9 D32 1 -0.32120 0.30857 0.28323 -0.25396 -0.25008 D12 D25 D20 D21 D11 1 -0.23786 0.23049 -0.21902 -0.20969 -0.18232 RFO step: Lambda0=2.577884028D-05 Lambda=-9.49825271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01655640 RMS(Int)= 0.00066429 Iteration 2 RMS(Cart)= 0.00060423 RMS(Int)= 0.00043959 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00043959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76999 0.00038 0.00000 -0.00013 -0.00038 2.76961 R2 2.73350 0.00006 0.00000 -0.00210 -0.00208 2.73142 R3 2.72574 -0.00061 0.00000 0.00776 0.00787 2.73361 R4 4.05690 -0.00035 0.00000 -0.01819 -0.01830 4.03860 R5 2.76061 0.00010 0.00000 -0.00027 -0.00037 2.76023 R6 2.57983 0.00012 0.00000 0.00141 0.00141 2.58125 R7 4.74567 0.00022 0.00000 -0.00590 -0.00589 4.73978 R8 2.55923 0.00015 0.00000 0.00090 0.00089 2.56011 R9 2.05905 -0.00001 0.00000 -0.00009 -0.00009 2.05896 R10 2.73817 0.00009 0.00000 -0.00162 -0.00154 2.73662 R11 2.06038 -0.00001 0.00000 0.00007 0.00007 2.06045 R12 2.56466 -0.00021 0.00000 0.00027 0.00037 2.56503 R13 2.05781 0.00001 0.00000 -0.00038 -0.00038 2.05742 R14 2.06035 0.00002 0.00000 -0.00009 -0.00009 2.06027 R15 2.06749 -0.00006 0.00000 0.00069 0.00069 2.06818 R16 3.66462 0.00017 0.00000 -0.02302 -0.02286 3.64176 R17 2.06403 -0.00001 0.00000 0.00148 0.00148 2.06551 R18 2.04301 0.00003 0.00000 -0.00031 -0.00031 2.04270 R19 2.03673 0.00000 0.00000 -0.00081 -0.00081 2.03592 R20 3.26970 -0.00042 0.00000 -0.00144 -0.00144 3.26826 R21 3.29574 -0.00064 0.00000 0.00131 0.00131 3.29704 A1 2.08210 0.00019 0.00000 0.00501 0.00472 2.08682 A2 2.05470 0.00014 0.00000 -0.00263 -0.00246 2.05224 A3 2.14632 -0.00033 0.00000 -0.00230 -0.00221 2.14411 A4 2.12454 -0.00034 0.00000 0.00376 0.00359 2.12813 A5 2.04264 -0.00019 0.00000 -0.00531 -0.00485 2.03780 A6 2.09486 0.00045 0.00000 0.00219 0.00167 2.09652 A7 2.13568 -0.00027 0.00000 0.00217 0.00222 2.13790 A8 2.26523 -0.00030 0.00000 0.00693 0.00690 2.27214 A9 1.35123 0.00063 0.00000 -0.00410 -0.00418 1.34705 A10 2.11615 -0.00005 0.00000 0.00218 0.00194 2.11809 A11 2.04274 0.00002 0.00000 -0.00088 -0.00077 2.04197 A12 2.12412 0.00003 0.00000 -0.00131 -0.00120 2.12293 A13 2.11261 0.00009 0.00000 0.00095 0.00090 2.11351 A14 2.11957 -0.00004 0.00000 -0.00094 -0.00091 2.11866 A15 2.05101 -0.00006 0.00000 -0.00002 0.00001 2.05102 A16 2.10499 0.00007 0.00000 -0.00150 -0.00143 2.10356 A17 2.05606 -0.00002 0.00000 0.00108 0.00104 2.05710 A18 2.12213 -0.00005 0.00000 0.00042 0.00039 2.12252 A19 2.10704 -0.00011 0.00000 -0.00117 -0.00115 2.10589 A20 2.05391 0.00007 0.00000 0.00101 0.00100 2.05491 A21 2.12220 0.00004 0.00000 0.00016 0.00015 2.12235 A22 2.08078 0.00008 0.00000 0.00214 0.00145 2.08222 A23 2.11548 -0.00012 0.00000 -0.01123 -0.01050 2.10499 A24 1.97823 -0.00013 0.00000 0.00233 0.00226 1.98048 A25 1.92034 -0.00004 0.00000 -0.00239 -0.00255 1.91779 A26 1.94100 0.00032 0.00000 0.01670 0.01685 1.95786 A27 2.12435 -0.00002 0.00000 -0.00123 -0.00125 2.12310 A28 2.20019 0.00005 0.00000 0.00126 0.00125 2.20144 A29 1.94886 -0.00003 0.00000 -0.00117 -0.00118 1.94767 A30 2.05277 0.00067 0.00000 -0.01023 -0.01040 2.04237 A31 1.16210 -0.00006 0.00000 0.00460 0.00463 1.16673 A32 2.73223 0.00065 0.00000 0.02873 0.02725 2.75949 A33 2.62371 0.00081 0.00000 -0.00745 -0.00782 2.61588 A34 2.33117 -0.00043 0.00000 -0.04968 -0.04881 2.28236 A35 1.75107 0.00038 0.00000 -0.01092 -0.01085 1.74022 A36 0.86451 -0.00135 0.00000 -0.00156 -0.00136 0.86315 A37 2.91728 -0.00068 0.00000 -0.01179 -0.01176 2.90552 A38 3.13260 -0.00025 0.00000 -0.05741 -0.05555 3.07705 D1 0.04101 0.00006 0.00000 -0.00102 -0.00100 0.04000 D2 3.03463 -0.00001 0.00000 -0.00785 -0.00770 3.02693 D3 -3.08951 0.00004 0.00000 -0.00814 -0.00804 -3.09755 D4 -0.09589 -0.00004 0.00000 -0.01497 -0.01473 -0.11062 D5 -0.01620 -0.00004 0.00000 -0.00481 -0.00481 -0.02102 D6 3.11746 -0.00007 0.00000 -0.00523 -0.00519 3.11227 D7 3.11371 -0.00001 0.00000 0.00270 0.00261 3.11631 D8 -0.03582 -0.00004 0.00000 0.00229 0.00223 -0.03359 D9 1.80761 0.00004 0.00000 0.00716 0.00704 1.81465 D10 -1.34191 0.00001 0.00000 0.00675 0.00666 -1.33525 D11 3.10436 0.00004 0.00000 0.00571 0.00564 3.11001 D12 -0.68465 -0.00010 0.00000 -0.01495 -0.01489 -0.69953 D13 -0.02572 0.00001 0.00000 -0.00174 -0.00168 -0.02740 D14 2.46846 -0.00013 0.00000 -0.02240 -0.02222 2.44624 D15 0.70399 0.00017 0.00000 -0.00588 -0.00607 0.69792 D16 -0.04312 -0.00006 0.00000 0.00530 0.00530 -0.03782 D17 3.11818 -0.00009 0.00000 0.00626 0.00631 3.12448 D18 -3.03301 -0.00005 0.00000 0.01232 0.01224 -3.02078 D19 0.12828 -0.00008 0.00000 0.01328 0.01324 0.14153 D20 -1.26877 0.00042 0.00000 0.01376 0.01359 -1.25518 D21 1.89253 0.00039 0.00000 0.01472 0.01459 1.90712 D22 -2.88938 0.00000 0.00000 0.00870 0.00858 -2.88080 D23 0.41492 0.00000 0.00000 0.01824 0.01812 0.43304 D24 0.09611 -0.00006 0.00000 0.00085 0.00087 0.09698 D25 -2.88277 -0.00006 0.00000 0.01038 0.01041 -2.87236 D26 -2.16251 -0.00004 0.00000 -0.00540 -0.00531 -2.16782 D27 1.14179 -0.00004 0.00000 0.00413 0.00423 1.14602 D28 2.38367 -0.00036 0.00000 -0.00856 -0.00805 2.37562 D29 -1.23406 -0.00019 0.00000 -0.10305 -0.10425 -1.33832 D30 1.18698 -0.00018 0.00000 -0.00121 -0.00142 1.18555 D31 -1.77255 -0.00026 0.00000 -0.00737 -0.00688 -1.77943 D32 0.89290 -0.00009 0.00000 -0.10186 -0.10308 0.78982 D33 -2.96925 -0.00008 0.00000 -0.00002 -0.00025 -2.96949 D34 0.01950 0.00004 0.00000 -0.00379 -0.00383 0.01567 D35 -3.12207 0.00000 0.00000 -0.00183 -0.00184 -3.12390 D36 3.14046 0.00007 0.00000 -0.00479 -0.00487 3.13559 D37 -0.00110 0.00003 0.00000 -0.00284 -0.00288 -0.00398 D38 0.00770 -0.00001 0.00000 -0.00211 -0.00209 0.00561 D39 -3.13242 -0.00001 0.00000 0.00002 0.00002 -3.13240 D40 -3.13392 0.00003 0.00000 -0.00399 -0.00401 -3.13793 D41 0.00915 0.00003 0.00000 -0.00186 -0.00190 0.00725 D42 -0.00897 0.00001 0.00000 0.00639 0.00637 -0.00260 D43 3.14087 0.00004 0.00000 0.00682 0.00676 -3.13556 D44 3.13109 0.00001 0.00000 0.00417 0.00418 3.13528 D45 -0.00225 0.00004 0.00000 0.00460 0.00457 0.00231 D46 -2.58432 -0.00015 0.00000 -0.00292 -0.00201 -2.58633 D47 0.81179 -0.00073 0.00000 0.01522 0.01339 0.82518 D48 0.06980 0.00061 0.00000 -0.00727 -0.00685 0.06295 D49 1.52448 -0.00026 0.00000 -0.01475 -0.01394 1.51054 D50 -1.36259 -0.00084 0.00000 0.00339 0.00146 -1.36113 D51 -2.10458 0.00050 0.00000 -0.01910 -0.01878 -2.12336 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.120653 0.001800 NO RMS Displacement 0.016801 0.001200 NO Predicted change in Energy=-3.616280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570968 -0.459198 0.676881 2 6 0 0.873572 0.965773 0.515888 3 6 0 2.003455 1.304881 -0.345434 4 6 0 2.759207 0.343305 -0.928158 5 6 0 2.462953 -1.060879 -0.734085 6 6 0 1.412034 -1.443886 0.034863 7 6 0 -0.578269 -0.813266 1.480898 8 6 0 0.013656 1.908491 1.003343 9 1 0 2.221711 2.363709 -0.480991 10 1 0 3.612662 0.595670 -1.558057 11 1 0 3.109923 -1.789315 -1.220058 12 1 0 1.176418 -2.495899 0.197314 13 1 0 -0.847552 -1.867871 1.595286 14 1 0 0.077640 2.944537 0.701727 15 16 0 -1.375972 0.019563 -0.063095 16 8 0 -3.004109 -0.006927 -0.645848 17 8 0 -2.352395 -1.305931 -0.640774 18 1 0 -0.684823 1.773493 1.812422 19 1 0 -0.800551 -0.270714 2.403353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465616 0.000000 3 C 2.491811 1.460653 0.000000 4 C 2.829938 2.455271 1.354753 0.000000 5 C 2.435663 2.862845 2.441108 1.448158 0.000000 6 C 1.445403 2.515509 2.837275 2.436460 1.357353 7 C 1.446566 2.490796 3.806223 4.275506 3.770477 8 C 2.454206 1.365937 2.478476 3.703856 4.223135 9 H 3.469067 2.182997 1.089554 2.137965 3.442391 10 H 3.919132 3.455552 2.136114 1.090343 2.178282 11 H 3.437133 3.950353 3.400484 2.180889 1.088742 12 H 2.178234 3.489467 3.927403 3.439911 2.140551 13 H 2.200006 3.486675 4.686256 4.926030 4.127548 14 H 3.439390 2.140923 2.737477 4.075995 4.877974 15 S 2.137136 2.508183 3.626608 4.237080 4.044123 16 O 3.838663 4.163194 5.185247 5.780845 5.568426 17 O 3.316508 4.111614 5.086944 5.378759 4.822483 18 H 2.802030 2.182202 3.478905 4.627911 4.942353 19 H 2.212984 2.809646 4.230932 4.914047 4.595469 6 7 8 9 10 6 C 0.000000 7 C 2.539686 0.000000 8 C 3.759235 2.826021 0.000000 9 H 3.926763 4.667126 2.699255 0.000000 10 H 3.397050 5.365096 4.608374 2.494149 0.000000 11 H 2.139387 4.674462 5.310758 4.310771 2.460720 12 H 1.090246 2.749139 4.626051 5.016824 4.309804 13 H 2.778562 1.094436 3.918289 5.624729 5.992171 14 H 4.635038 3.893380 1.080952 2.516590 4.808345 15 S 3.150279 1.927135 2.576122 4.314277 5.239588 16 O 4.693670 3.325347 3.936440 5.740757 6.706483 17 O 3.827067 2.809223 4.316692 5.866365 6.327670 18 H 4.231791 2.610093 1.077360 3.749138 5.587108 19 H 3.446971 1.093021 2.715124 4.938998 5.993316 11 12 13 14 15 11 H 0.000000 12 H 2.499329 0.000000 13 H 4.857359 2.538739 0.000000 14 H 5.941158 5.573158 4.981335 0.000000 15 S 4.973314 3.593057 2.567463 3.354611 0.000000 16 O 6.394373 4.937885 3.624436 4.474850 1.729489 17 O 5.514177 3.817190 2.753234 5.076797 1.744721 18 H 6.024088 4.929554 3.651461 1.785031 2.659234 19 H 5.543200 3.704924 1.790556 3.742271 2.549263 16 17 18 19 16 O 0.000000 17 O 1.453330 0.000000 18 H 3.819958 4.275725 0.000000 19 H 3.771324 3.570239 2.131051 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481744 -0.270921 0.780006 2 6 0 0.954181 1.022527 0.278184 3 6 0 2.162170 1.007911 -0.542826 4 6 0 2.834395 -0.142568 -0.787511 5 6 0 2.368774 -1.407797 -0.258782 6 6 0 1.239276 -1.467646 0.491591 7 6 0 -0.743927 -0.284216 1.548190 8 6 0 0.181848 2.139232 0.427372 9 1 0 2.507572 1.965352 -0.931582 10 1 0 3.745248 -0.151660 -1.386770 11 1 0 2.954367 -2.298424 -0.480647 12 1 0 0.875923 -2.409662 0.902950 13 1 0 -1.138262 -1.238438 1.911163 14 1 0 0.380982 3.044871 -0.128166 15 16 0 -1.352754 0.174537 -0.221760 16 8 0 -2.937792 0.147671 -0.913183 17 8 0 -2.440508 -1.158073 -0.513295 18 1 0 -0.571940 2.294240 1.181348 19 1 0 -0.954179 0.505209 2.274344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8551720 0.7539007 0.6569626 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 337.7842536660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001331 0.000982 0.000099 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) = 0.142167043049 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0042 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 -0.000010705 0.000158815 0.000080338 2 6 0.000054521 -0.000283774 -0.000041414 3 6 -0.000053884 0.000072668 0.000022563 4 6 0.000013080 0.000024499 -0.000003539 5 6 0.000056627 -0.000007326 -0.000041502 6 6 -0.000082852 0.000008675 0.000037599 7 6 -0.000003191 0.000163340 -0.000074107 8 6 -0.000040366 -0.000127247 0.000029611 9 1 -0.000007690 0.000008567 -0.000012385 10 1 0.000003355 0.000005635 -0.000000852 11 1 0.000006569 -0.000001999 0.000004860 12 1 -0.000005820 -0.000003055 0.000000237 13 1 0.000023203 0.000004191 -0.000030145 14 1 -0.000002636 -0.000007024 -0.000004837 15 16 0.000028851 -0.000044559 -0.000013389 16 8 -0.000040599 0.000157338 -0.000001696 17 8 0.000056918 -0.000122376 0.000050936 18 1 0.000011213 -0.000004803 -0.000001813 19 1 -0.000006594 -0.000001564 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283774 RMS 0.000065306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168932 RMS 0.000042682 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 17 18 19 20 21 22 23 24 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 --- -0.01652 0.00151 0.00489 0.00599 0.00741 Eigenvalues --- 0.01021 0.01079 0.01593 0.01696 0.01906 Eigenvalues --- 0.02041 0.02124 0.02404 0.02715 0.02800 Eigenvalues --- 0.02914 0.03221 0.03456 0.04300 0.04797 Eigenvalues --- 0.08504 0.08853 0.09787 0.10250 0.10430 Eigenvalues --- 0.10925 0.11030 0.11082 0.11585 0.12140 Eigenvalues --- 0.13410 0.14724 0.18833 0.21744 0.23983 Eigenvalues --- 0.25856 0.25961 0.26541 0.26652 0.27616 Eigenvalues --- 0.27718 0.27918 0.28743 0.37640 0.38862 Eigenvalues --- 0.40990 0.56666 0.64481 0.68594 0.71653 Eigenvalues --- 1.07689 Eigenvectors required to have negative eigenvalues: D27 R7 D23 A9 D12 1 0.31482 -0.31242 0.29219 -0.26350 -0.24360 D32 D25 D20 D21 D11 1 -0.24051 0.23707 -0.21862 -0.20824 -0.17991 RFO step: Lambda0=7.095065732D-07 Lambda=-1.59523319D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203927 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76961 -0.00017 0.00000 -0.00022 -0.00022 2.76939 R2 2.73142 -0.00002 0.00000 0.00030 0.00030 2.73172 R3 2.73361 -0.00008 0.00000 -0.00117 -0.00117 2.73244 R4 4.03860 -0.00001 0.00000 0.00113 0.00113 4.03973 R5 2.76023 -0.00002 0.00000 0.00011 0.00011 2.76034 R6 2.58125 -0.00007 0.00000 -0.00036 -0.00036 2.58089 R7 4.73978 -0.00007 0.00000 0.00171 0.00171 4.74149 R8 2.56011 -0.00001 0.00000 -0.00011 -0.00011 2.56000 R9 2.05896 0.00001 0.00000 0.00002 0.00002 2.05898 R10 2.73662 0.00001 0.00000 0.00030 0.00030 2.73692 R11 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 R12 2.56503 0.00008 0.00000 0.00000 0.00000 2.56502 R13 2.05742 0.00000 0.00000 0.00004 0.00004 2.05746 R14 2.06027 0.00000 0.00000 0.00001 0.00001 2.06027 R15 2.06818 -0.00001 0.00000 -0.00009 -0.00009 2.06809 R16 3.64176 -0.00010 0.00000 0.00223 0.00223 3.64399 R17 2.06551 0.00000 0.00000 -0.00011 -0.00011 2.06540 R18 2.04270 -0.00001 0.00000 0.00005 0.00005 2.04275 R19 2.03592 -0.00001 0.00000 0.00007 0.00007 2.03599 R20 3.26826 0.00004 0.00000 0.00021 0.00021 3.26847 R21 3.29704 0.00004 0.00000 -0.00017 -0.00017 3.29688 A1 2.08682 -0.00001 0.00000 -0.00044 -0.00044 2.08638 A2 2.05224 -0.00001 0.00000 0.00020 0.00021 2.05245 A3 2.14411 0.00002 0.00000 0.00023 0.00023 2.14434 A4 2.12813 0.00000 0.00000 -0.00139 -0.00139 2.12674 A5 2.03780 0.00005 0.00000 0.00058 0.00059 2.03839 A6 2.09652 -0.00010 0.00000 -0.00018 -0.00018 2.09634 A7 2.13790 0.00005 0.00000 -0.00030 -0.00029 2.13760 A8 2.27214 0.00003 0.00000 -0.00112 -0.00112 2.27102 A9 1.34705 -0.00010 0.00000 0.00126 0.00126 1.34831 A10 2.11809 0.00001 0.00000 -0.00026 -0.00026 2.11783 A11 2.04197 0.00000 0.00000 0.00010 0.00010 2.04207 A12 2.12293 0.00000 0.00000 0.00017 0.00017 2.12310 A13 2.11351 -0.00003 0.00000 -0.00010 -0.00010 2.11341 A14 2.11866 0.00001 0.00000 0.00011 0.00011 2.11877 A15 2.05102 0.00002 0.00000 -0.00001 -0.00001 2.05101 A16 2.10356 -0.00003 0.00000 0.00015 0.00015 2.10371 A17 2.05710 0.00001 0.00000 -0.00012 -0.00013 2.05698 A18 2.12252 0.00001 0.00000 -0.00003 -0.00003 2.12249 A19 2.10589 0.00001 0.00000 0.00005 0.00005 2.10594 A20 2.05491 -0.00001 0.00000 -0.00008 -0.00008 2.05483 A21 2.12235 0.00000 0.00000 0.00003 0.00003 2.12238 A22 2.08222 -0.00001 0.00000 0.00001 0.00000 2.08222 A23 2.10499 -0.00002 0.00000 0.00082 0.00083 2.10582 A24 1.98048 -0.00003 0.00000 -0.00064 -0.00064 1.97985 A25 1.91779 0.00002 0.00000 0.00026 0.00025 1.91804 A26 1.95786 -0.00001 0.00000 -0.00097 -0.00097 1.95689 A27 2.12310 0.00000 0.00000 0.00019 0.00019 2.12330 A28 2.20144 -0.00001 0.00000 -0.00008 -0.00009 2.20136 A29 1.94767 0.00001 0.00000 0.00013 0.00013 1.94781 A30 2.04237 -0.00004 0.00000 0.00174 0.00174 2.04411 A31 1.16673 -0.00004 0.00000 -0.00087 -0.00087 1.16586 A32 2.75949 -0.00006 0.00000 -0.00315 -0.00316 2.75633 A33 2.61588 -0.00007 0.00000 0.00196 0.00196 2.61784 A34 2.28236 0.00007 0.00000 0.00548 0.00549 2.28785 A35 1.74022 0.00000 0.00000 0.00074 0.00075 1.74096 A36 0.86315 0.00014 0.00000 0.00003 0.00004 0.86319 A37 2.90552 0.00010 0.00000 0.00177 0.00178 2.90730 A38 3.07705 0.00001 0.00000 0.00636 0.00637 3.08342 D1 0.04000 -0.00001 0.00000 0.00005 0.00005 0.04005 D2 3.02693 -0.00001 0.00000 0.00081 0.00081 3.02775 D3 -3.09755 0.00000 0.00000 0.00067 0.00067 -3.09688 D4 -0.11062 0.00001 0.00000 0.00143 0.00144 -0.10918 D5 -0.02102 0.00001 0.00000 0.00053 0.00053 -0.02049 D6 3.11227 0.00000 0.00000 0.00034 0.00034 3.11261 D7 3.11631 -0.00001 0.00000 -0.00013 -0.00013 3.11618 D8 -0.03359 -0.00001 0.00000 -0.00031 -0.00031 -0.03390 D9 1.81465 0.00002 0.00000 -0.00033 -0.00033 1.81432 D10 -1.33525 0.00002 0.00000 -0.00052 -0.00052 -1.33577 D11 3.11001 0.00000 0.00000 0.00012 0.00012 3.11013 D12 -0.69953 -0.00001 0.00000 0.00201 0.00201 -0.69753 D13 -0.02740 0.00001 0.00000 0.00077 0.00077 -0.02664 D14 2.44624 0.00000 0.00000 0.00265 0.00265 2.44890 D15 0.69792 -0.00003 0.00000 0.00260 0.00259 0.70052 D16 -0.03782 0.00001 0.00000 -0.00045 -0.00045 -0.03827 D17 3.12448 0.00001 0.00000 -0.00077 -0.00077 3.12372 D18 -3.02078 0.00002 0.00000 -0.00124 -0.00124 -3.02202 D19 0.14153 0.00002 0.00000 -0.00156 -0.00156 0.13996 D20 -1.25518 -0.00006 0.00000 -0.00050 -0.00050 -1.25568 D21 1.90712 -0.00006 0.00000 -0.00081 -0.00082 1.90630 D22 -2.88080 0.00000 0.00000 -0.00179 -0.00180 -2.88260 D23 0.43304 0.00000 0.00000 -0.00370 -0.00370 0.42934 D24 0.09698 0.00000 0.00000 -0.00091 -0.00091 0.09607 D25 -2.87236 0.00000 0.00000 -0.00281 -0.00281 -2.87517 D26 -2.16782 0.00001 0.00000 -0.00030 -0.00030 -2.16812 D27 1.14602 0.00001 0.00000 -0.00220 -0.00220 1.14382 D28 2.37562 0.00007 0.00000 0.00119 0.00120 2.37681 D29 -1.33832 0.00001 0.00000 0.01047 0.01046 -1.32786 D30 1.18555 0.00008 0.00000 0.00351 0.00351 1.18906 D31 -1.77943 0.00007 0.00000 0.00159 0.00159 -1.77784 D32 0.78982 0.00001 0.00000 0.01086 0.01085 0.80067 D33 -2.96949 0.00007 0.00000 0.00390 0.00390 -2.96559 D34 0.01567 -0.00001 0.00000 0.00028 0.00028 0.01595 D35 -3.12390 0.00000 0.00000 0.00005 0.00005 -3.12386 D36 3.13559 0.00000 0.00000 0.00061 0.00061 3.13620 D37 -0.00398 0.00000 0.00000 0.00038 0.00038 -0.00361 D38 0.00561 0.00000 0.00000 0.00030 0.00030 0.00591 D39 -3.13240 0.00001 0.00000 0.00017 0.00017 -3.13223 D40 -3.13793 -0.00001 0.00000 0.00053 0.00053 -3.13740 D41 0.00725 0.00000 0.00000 0.00039 0.00039 0.00764 D42 -0.00260 0.00000 0.00000 -0.00070 -0.00070 -0.00329 D43 -3.13556 0.00000 0.00000 -0.00051 -0.00051 -3.13606 D44 3.13528 -0.00001 0.00000 -0.00056 -0.00056 3.13471 D45 0.00231 0.00000 0.00000 -0.00037 -0.00037 0.00195 D46 -2.58633 0.00001 0.00000 -0.00013 -0.00013 -2.58646 D47 0.82518 0.00009 0.00000 -0.00064 -0.00066 0.82452 D48 0.06295 -0.00006 0.00000 0.00211 0.00211 0.06507 D49 1.51054 0.00001 0.00000 0.00083 0.00083 1.51137 D50 -1.36113 0.00009 0.00000 0.00032 0.00030 -1.36083 D51 -2.12336 -0.00006 0.00000 0.00307 0.00307 -2.12029 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.015551 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-4.437753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571195 -0.459302 0.678038 2 6 0 0.873730 0.965480 0.516295 3 6 0 2.002763 1.305061 -0.346053 4 6 0 2.758461 0.343581 -0.928871 5 6 0 2.462636 -1.060754 -0.734056 6 6 0 1.412098 -1.443917 0.035334 7 6 0 -0.577290 -0.813123 1.482122 8 6 0 0.014734 1.908111 1.005006 9 1 0 2.220112 2.363979 -0.482438 10 1 0 3.611354 0.595903 -1.559540 11 1 0 3.109684 -1.789134 -1.220054 12 1 0 1.176655 -2.495959 0.197874 13 1 0 -0.846286 -1.867694 1.597046 14 1 0 0.079096 2.944498 0.704551 15 16 0 -1.376083 0.018100 -0.063645 16 8 0 -3.001619 -0.005178 -0.654077 17 8 0 -2.354850 -1.306650 -0.638790 18 1 0 -0.684651 1.772140 1.813188 19 1 0 -0.801209 -0.269608 2.403543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465500 0.000000 3 C 2.492213 1.460711 0.000000 4 C 2.830355 2.455092 1.354696 0.000000 5 C 2.435837 2.862451 2.441129 1.448317 0.000000 6 C 1.445563 2.515225 2.837468 2.436706 1.357353 7 C 1.445946 2.490324 3.805997 4.275289 3.770135 8 C 2.453813 1.365747 2.478162 3.703467 4.222644 9 H 3.469372 2.183120 1.089563 2.138020 3.442517 10 H 3.919538 3.455468 2.136122 1.090337 2.178414 11 H 3.437315 3.949974 3.400470 2.180967 1.088762 12 H 2.178327 3.489228 3.927603 3.440153 2.140573 13 H 2.199408 3.486166 4.686053 4.925870 4.127245 14 H 3.439290 2.140887 2.737155 4.075762 4.877796 15 S 2.137732 2.509087 3.626655 4.236627 4.043407 16 O 3.840021 4.162965 5.182224 5.777168 5.565853 17 O 3.318701 4.113456 5.088765 5.380833 4.824699 18 H 2.800901 2.182014 3.478891 4.627601 4.941574 19 H 2.212882 2.809372 4.231090 4.914493 4.595990 6 7 8 9 10 6 C 0.000000 7 C 2.539441 0.000000 8 C 3.758853 2.825465 0.000000 9 H 3.926964 4.666791 2.698888 0.000000 10 H 3.397237 5.364868 4.608086 2.494352 0.000000 11 H 2.139386 4.674199 5.310294 4.310889 2.460757 12 H 1.090250 2.749100 4.625727 5.017033 4.309974 13 H 2.778278 1.094388 3.917725 5.624420 5.991986 14 H 4.634968 3.892965 1.080978 2.515929 4.808207 15 S 3.149800 1.928315 2.578474 4.314065 5.238901 16 O 4.693203 3.330690 3.938479 5.736623 6.701684 17 O 3.829254 2.810971 4.318760 5.867558 6.329540 18 H 4.230856 2.608585 1.077398 3.749377 5.586993 19 H 3.447628 1.092961 2.713693 4.938932 5.993817 11 12 13 14 15 11 H 0.000000 12 H 2.499345 0.000000 13 H 4.857152 2.538639 0.000000 14 H 5.941030 5.573143 4.980970 0.000000 15 S 4.972473 3.592402 2.568033 3.357302 0.000000 16 O 6.391468 4.938399 3.630700 4.476300 1.729601 17 O 5.516502 3.819161 2.754904 5.079460 1.744632 18 H 6.023306 4.928525 3.649826 1.785164 2.660307 19 H 5.543870 3.705881 1.790628 3.740586 2.549563 16 17 18 19 16 O 0.000000 17 O 1.453400 0.000000 18 H 3.822904 4.275594 0.000000 19 H 3.776343 3.570021 2.128576 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482167 -0.270568 0.781263 2 6 0 0.954867 1.022219 0.278325 3 6 0 2.161671 1.007199 -0.544521 4 6 0 2.833204 -0.143546 -0.789533 5 6 0 2.367666 -1.408476 -0.259584 6 6 0 1.238885 -1.467775 0.491910 7 6 0 -0.742322 -0.283019 1.550180 8 6 0 0.183955 2.139461 0.429085 9 1 0 2.506451 1.964379 -0.934496 10 1 0 3.743207 -0.153329 -1.390061 11 1 0 2.952820 -2.299360 -0.481674 12 1 0 0.875492 -2.409590 0.903707 13 1 0 -1.136633 -1.236862 1.914030 14 1 0 0.383544 3.045534 -0.125629 15 16 0 -1.353071 0.173850 -0.220880 16 8 0 -2.935121 0.148366 -0.919442 17 8 0 -2.443967 -1.156687 -0.509592 18 1 0 -0.570315 2.293827 1.182767 19 1 0 -0.953276 0.507403 2.274952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8532606 0.7537213 0.6571475 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 337.7633194102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 -0.000106 0.000206 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) = 0.142166510005 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0042 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 -0.000009835 -0.000016525 0.000023506 2 6 0.000009570 -0.000015821 0.000010912 3 6 -0.000004796 0.000012356 -0.000004192 4 6 -0.000001648 0.000006374 0.000001461 5 6 -0.000001921 -0.000005756 0.000001990 6 6 0.000006113 -0.000002520 -0.000008011 7 6 0.000010489 0.000024392 -0.000021905 8 6 -0.000002332 -0.000006799 -0.000004563 9 1 -0.000000813 0.000000289 -0.000000773 10 1 0.000000652 0.000000189 0.000000344 11 1 0.000000331 0.000000029 0.000000375 12 1 -0.000000528 -0.000000462 -0.000000969 13 1 0.000000871 0.000003542 -0.000007688 14 1 -0.000000310 -0.000000549 -0.000000540 15 16 -0.000015595 -0.000006386 0.000013039 16 8 -0.000023472 0.000054386 -0.000007230 17 8 0.000031469 -0.000053044 0.000011083 18 1 0.000004264 0.000003433 0.000003225 19 1 -0.000002510 0.000002873 -0.000010063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054386 RMS 0.000014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059620 RMS 0.000011487 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 17 18 19 20 21 22 23 24 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 --- -0.01692 0.00134 0.00463 0.00615 0.00808 Eigenvalues --- 0.01028 0.01070 0.01592 0.01690 0.01906 Eigenvalues --- 0.02041 0.02125 0.02409 0.02716 0.02804 Eigenvalues --- 0.02913 0.03222 0.03477 0.04302 0.04841 Eigenvalues --- 0.08497 0.08820 0.09751 0.10221 0.10420 Eigenvalues --- 0.10925 0.11030 0.11081 0.11586 0.12135 Eigenvalues --- 0.13339 0.14724 0.18830 0.21744 0.23982 Eigenvalues --- 0.25856 0.25961 0.26541 0.26652 0.27616 Eigenvalues --- 0.27717 0.27918 0.28744 0.37630 0.38862 Eigenvalues --- 0.40988 0.56621 0.64483 0.68592 0.71651 Eigenvalues --- 1.07838 Eigenvectors required to have negative eigenvalues: D27 R7 D23 A9 D12 1 0.32004 -0.30974 0.29915 -0.26775 -0.25049 D25 D20 D32 D21 D11 1 0.24414 -0.22140 -0.21977 -0.21024 -0.18097 RFO step: Lambda0=1.431734497D-09 Lambda=-9.14134958D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054859 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76939 0.00000 0.00000 0.00005 0.00005 2.76944 R2 2.73172 0.00001 0.00000 0.00008 0.00008 2.73180 R3 2.73244 -0.00002 0.00000 -0.00042 -0.00042 2.73203 R4 4.03973 0.00000 0.00000 0.00111 0.00111 4.04084 R5 2.76034 0.00000 0.00000 0.00003 0.00003 2.76037 R6 2.58089 0.00000 0.00000 -0.00003 -0.00003 2.58086 R7 4.74149 0.00000 0.00000 0.00041 0.00041 4.74190 R8 2.56000 0.00000 0.00000 -0.00002 -0.00002 2.55998 R9 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R10 2.73692 0.00001 0.00000 0.00005 0.00005 2.73697 R11 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R12 2.56502 0.00000 0.00000 -0.00002 -0.00002 2.56500 R13 2.05746 0.00000 0.00000 0.00002 0.00002 2.05748 R14 2.06027 0.00000 0.00000 0.00000 0.00000 2.06028 R15 2.06809 0.00000 0.00000 -0.00004 -0.00004 2.06806 R16 3.64399 -0.00003 0.00000 0.00076 0.00076 3.64474 R17 2.06540 -0.00001 0.00000 -0.00005 -0.00005 2.06535 R18 2.04275 0.00000 0.00000 0.00002 0.00002 2.04277 R19 2.03599 0.00000 0.00000 0.00002 0.00002 2.03601 R20 3.26847 0.00002 0.00000 0.00007 0.00007 3.26855 R21 3.29688 0.00002 0.00000 -0.00007 -0.00007 3.29680 A1 2.08638 0.00000 0.00000 -0.00010 -0.00010 2.08629 A2 2.05245 -0.00001 0.00000 -0.00003 -0.00003 2.05242 A3 2.14434 0.00001 0.00000 0.00013 0.00013 2.14447 A4 2.12674 0.00000 0.00000 -0.00021 -0.00021 2.12653 A5 2.03839 0.00000 0.00000 0.00011 0.00011 2.03849 A6 2.09634 0.00000 0.00000 0.00004 0.00004 2.09638 A7 2.13760 0.00000 0.00000 -0.00015 -0.00015 2.13745 A8 2.27102 0.00000 0.00000 -0.00034 -0.00034 2.27068 A9 1.34831 0.00000 0.00000 0.00003 0.00003 1.34834 A10 2.11783 0.00000 0.00000 -0.00006 -0.00006 2.11778 A11 2.04207 0.00000 0.00000 0.00003 0.00003 2.04210 A12 2.12310 0.00000 0.00000 0.00003 0.00003 2.12313 A13 2.11341 0.00000 0.00000 -0.00001 -0.00001 2.11340 A14 2.11877 0.00000 0.00000 0.00002 0.00002 2.11879 A15 2.05101 0.00000 0.00000 -0.00001 -0.00001 2.05099 A16 2.10371 0.00000 0.00000 0.00005 0.00005 2.10376 A17 2.05698 0.00000 0.00000 -0.00004 -0.00004 2.05694 A18 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12248 A19 2.10594 0.00000 0.00000 0.00001 0.00001 2.10595 A20 2.05483 0.00000 0.00000 -0.00002 -0.00002 2.05481 A21 2.12238 0.00000 0.00000 0.00002 0.00002 2.12240 A22 2.08222 -0.00001 0.00000 0.00008 0.00008 2.08231 A23 2.10582 0.00000 0.00000 0.00017 0.00017 2.10598 A24 1.97985 -0.00001 0.00000 -0.00029 -0.00029 1.97955 A25 1.91804 0.00001 0.00000 0.00015 0.00015 1.91819 A26 1.95689 -0.00001 0.00000 -0.00059 -0.00059 1.95630 A27 2.12330 0.00000 0.00000 0.00002 0.00002 2.12331 A28 2.20136 0.00000 0.00000 -0.00002 -0.00002 2.20133 A29 1.94781 0.00000 0.00000 0.00002 0.00002 1.94783 A30 2.04411 -0.00004 0.00000 0.00025 0.00025 2.04436 A31 1.16586 -0.00001 0.00000 -0.00028 -0.00028 1.16558 A32 2.75633 -0.00003 0.00000 -0.00075 -0.00075 2.75558 A33 2.61784 -0.00003 0.00000 0.00033 0.00033 2.61817 A34 2.28785 0.00003 0.00000 0.00157 0.00157 2.28942 A35 1.74096 -0.00002 0.00000 0.00003 0.00003 1.74099 A36 0.86319 0.00006 0.00000 0.00007 0.00007 0.86326 A37 2.90730 0.00002 0.00000 0.00032 0.00032 2.90762 A38 3.08342 0.00001 0.00000 0.00180 0.00180 3.08522 D1 0.04005 0.00000 0.00000 -0.00002 -0.00002 0.04003 D2 3.02775 0.00000 0.00000 -0.00006 -0.00006 3.02769 D3 -3.09688 0.00001 0.00000 0.00053 0.00053 -3.09635 D4 -0.10918 0.00000 0.00000 0.00049 0.00049 -0.10869 D5 -0.02049 0.00000 0.00000 0.00025 0.00025 -0.02024 D6 3.11261 0.00000 0.00000 0.00024 0.00024 3.11286 D7 3.11618 0.00000 0.00000 -0.00033 -0.00033 3.11585 D8 -0.03390 0.00000 0.00000 -0.00034 -0.00034 -0.03424 D9 1.81432 0.00000 0.00000 -0.00029 -0.00029 1.81402 D10 -1.33577 0.00000 0.00000 -0.00030 -0.00030 -1.33607 D11 3.11013 0.00000 0.00000 -0.00046 -0.00046 3.10967 D12 -0.69753 0.00000 0.00000 0.00026 0.00026 -0.69727 D13 -0.02664 0.00000 0.00000 0.00011 0.00011 -0.02652 D14 2.44890 0.00000 0.00000 0.00083 0.00083 2.44972 D15 0.70052 0.00000 0.00000 0.00080 0.00080 0.70132 D16 -0.03827 0.00000 0.00000 -0.00018 -0.00018 -0.03845 D17 3.12372 0.00000 0.00000 -0.00021 -0.00021 3.12351 D18 -3.02202 0.00000 0.00000 -0.00017 -0.00017 -3.02219 D19 0.13996 0.00000 0.00000 -0.00019 -0.00019 0.13977 D20 -1.25568 0.00000 0.00000 -0.00055 -0.00055 -1.25623 D21 1.90630 0.00000 0.00000 -0.00057 -0.00057 1.90573 D22 -2.88260 0.00000 0.00000 -0.00005 -0.00005 -2.88265 D23 0.42934 0.00000 0.00000 -0.00018 -0.00018 0.42916 D24 0.09607 0.00000 0.00000 -0.00006 -0.00006 0.09601 D25 -2.87517 0.00000 0.00000 -0.00018 -0.00018 -2.87536 D26 -2.16812 0.00000 0.00000 0.00037 0.00037 -2.16775 D27 1.14382 0.00000 0.00000 0.00025 0.00025 1.14407 D28 2.37681 0.00000 0.00000 0.00029 0.00029 2.37711 D29 -1.32786 0.00000 0.00000 0.00330 0.00330 -1.32456 D30 1.18906 0.00002 0.00000 0.00118 0.00118 1.19024 D31 -1.77784 -0.00001 0.00000 0.00003 0.00003 -1.77781 D32 0.80067 0.00000 0.00000 0.00304 0.00304 0.80371 D33 -2.96559 0.00001 0.00000 0.00091 0.00091 -2.96468 D34 0.01595 0.00000 0.00000 0.00017 0.00017 0.01612 D35 -3.12386 0.00000 0.00000 0.00009 0.00009 -3.12377 D36 3.13620 0.00000 0.00000 0.00020 0.00020 3.13640 D37 -0.00361 0.00000 0.00000 0.00011 0.00011 -0.00349 D38 0.00591 0.00000 0.00000 0.00006 0.00006 0.00596 D39 -3.13223 0.00000 0.00000 -0.00003 -0.00003 -3.13227 D40 -3.13740 0.00000 0.00000 0.00014 0.00014 -3.13726 D41 0.00764 0.00000 0.00000 0.00005 0.00005 0.00769 D42 -0.00329 0.00000 0.00000 -0.00027 -0.00027 -0.00356 D43 -3.13606 0.00000 0.00000 -0.00026 -0.00026 -3.13632 D44 3.13471 0.00000 0.00000 -0.00017 -0.00017 3.13454 D45 0.00195 0.00000 0.00000 -0.00017 -0.00017 0.00178 D46 -2.58646 0.00000 0.00000 -0.00019 -0.00019 -2.58664 D47 0.82452 0.00002 0.00000 -0.00062 -0.00062 0.82390 D48 0.06507 -0.00003 0.00000 0.00030 0.00030 0.06537 D49 1.51137 0.00000 0.00000 0.00034 0.00034 1.51171 D50 -1.36083 0.00003 0.00000 -0.00009 -0.00009 -1.36093 D51 -2.12029 -0.00002 0.00000 0.00083 0.00083 -2.11946 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003973 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-4.496971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571457 -0.459510 0.678524 2 6 0 0.873793 0.965308 0.516510 3 6 0 2.002497 1.305062 -0.346225 4 6 0 2.758269 0.343647 -0.929028 5 6 0 2.462710 -1.060738 -0.733968 6 6 0 1.412343 -1.444035 0.035568 7 6 0 -0.576953 -0.813240 1.482360 8 6 0 0.014881 1.907934 1.005333 9 1 0 2.219501 2.364012 -0.482911 10 1 0 3.610976 0.596017 -1.559929 11 1 0 3.109815 -1.789050 -1.220011 12 1 0 1.176990 -2.496103 0.198075 13 1 0 -0.846142 -1.867752 1.597189 14 1 0 0.079092 2.944304 0.704754 15 16 0 -1.376256 0.018032 -0.063617 16 8 0 -3.001071 -0.004301 -0.656179 17 8 0 -2.355614 -1.306512 -0.638111 18 1 0 -0.684364 1.771956 1.813653 19 1 0 -0.801395 -0.269494 2.403485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465524 0.000000 3 C 2.492328 1.460725 0.000000 4 C 2.830447 2.455054 1.354684 0.000000 5 C 2.435867 2.862379 2.441137 1.448344 0.000000 6 C 1.445604 2.515208 2.837530 2.436754 1.357341 7 C 1.445726 2.490134 3.805849 4.275147 3.770003 8 C 2.453848 1.365731 2.478060 3.703366 4.222564 9 H 3.469475 2.183150 1.089563 2.138028 3.442541 10 H 3.919628 3.455451 2.136124 1.090337 2.178431 11 H 3.437350 3.949910 3.400469 2.180976 1.088771 12 H 2.178351 3.489226 3.927668 3.440201 2.140573 13 H 2.199245 3.486011 4.685973 4.925833 4.127235 14 H 3.439341 2.140891 2.736998 4.075616 4.877696 15 S 2.138318 2.509303 3.626608 4.236657 4.043609 16 O 3.840782 4.162922 5.181331 5.776289 5.565520 17 O 3.319441 4.113805 5.089071 5.381399 4.825541 18 H 2.800901 2.181998 3.478834 4.627536 4.941518 19 H 2.212763 2.809211 4.231068 4.914549 4.596092 6 7 8 9 10 6 C 0.000000 7 C 2.539371 0.000000 8 C 3.758861 2.825352 0.000000 9 H 3.927027 4.666623 2.698745 0.000000 10 H 3.397265 5.364725 4.607993 2.494389 0.000000 11 H 2.139375 4.674107 5.310223 4.310905 2.460742 12 H 1.090251 2.749133 4.625765 5.017099 4.309996 13 H 2.778300 1.094368 3.917583 5.624304 5.991949 14 H 4.634963 3.892841 1.080988 2.515678 4.808061 15 S 3.150200 1.928715 2.578690 4.313803 5.238845 16 O 4.693566 3.332278 3.938684 5.735268 6.700471 17 O 3.830176 2.811289 4.318890 5.867581 6.330052 18 H 4.230882 2.608550 1.077411 3.749289 5.586934 19 H 3.447784 1.092935 2.713361 4.938871 5.993895 11 12 13 14 15 11 H 0.000000 12 H 2.499341 0.000000 13 H 4.857202 2.538781 0.000000 14 H 5.940930 5.573162 4.980801 0.000000 15 S 4.972688 3.592829 2.568166 3.357306 0.000000 16 O 6.391101 4.939132 3.632332 4.475916 1.729640 17 O 5.517460 3.820161 2.755006 5.079422 1.744592 18 H 6.023262 4.928596 3.649726 1.785195 2.660659 19 H 5.544037 3.706161 1.790682 3.740246 2.549456 16 17 18 19 16 O 0.000000 17 O 1.453511 0.000000 18 H 3.823911 4.275651 0.000000 19 H 3.777625 3.569637 2.128172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482524 -0.270818 0.781714 2 6 0 0.954899 1.022076 0.278676 3 6 0 2.161279 1.007377 -0.544822 4 6 0 2.832907 -0.143224 -0.790179 5 6 0 2.367764 -1.408295 -0.260142 6 6 0 1.239258 -1.467909 0.491719 7 6 0 -0.741736 -0.283474 1.550577 8 6 0 0.184033 2.139267 0.429912 9 1 0 2.505625 1.964638 -0.934983 10 1 0 3.742644 -0.152839 -1.391114 11 1 0 2.952991 -2.299057 -0.482571 12 1 0 0.876069 -2.409868 0.903366 13 1 0 -1.136119 -1.237361 1.914175 14 1 0 0.383342 3.045430 -0.124776 15 16 0 -1.353295 0.173771 -0.220542 16 8 0 -2.934519 0.148617 -0.921078 17 8 0 -2.444773 -1.156331 -0.508823 18 1 0 -0.569985 2.293459 1.183898 19 1 0 -0.953083 0.506981 2.275159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8527874 0.7536326 0.6571749 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 337.7554647277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000040 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142166472470 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0042 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 -0.000004050 0.000003087 0.000004216 2 6 -0.000007542 0.000001524 -0.000000577 3 6 0.000002439 -0.000005211 0.000000092 4 6 -0.000000451 0.000000101 -0.000000664 5 6 -0.000001716 -0.000000013 -0.000000210 6 6 -0.000002255 0.000002785 -0.000002927 7 6 -0.000001112 -0.000002979 -0.000006382 8 6 0.000001303 0.000002738 -0.000000877 9 1 0.000000858 -0.000000093 0.000001208 10 1 -0.000000216 -0.000000095 -0.000000145 11 1 -0.000000206 -0.000000011 -0.000000336 12 1 0.000001366 0.000000100 0.000001686 13 1 0.000001679 -0.000000402 0.000002654 14 1 0.000001041 0.000000732 0.000000785 15 16 0.000013848 0.000005785 -0.000002529 16 8 0.000002707 -0.000011080 -0.000000378 17 8 -0.000006761 0.000006893 0.000001991 18 1 -0.000001853 -0.000002315 -0.000000421 19 1 0.000000921 -0.000001547 0.000002814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013848 RMS 0.000003556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010584 RMS 0.000002259 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 17 18 19 20 21 22 23 24 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 --- -0.01738 0.00104 0.00474 0.00625 0.00858 Eigenvalues --- 0.01028 0.01061 0.01583 0.01685 0.01906 Eigenvalues --- 0.02041 0.02126 0.02414 0.02716 0.02807 Eigenvalues --- 0.02920 0.03224 0.03485 0.04307 0.04873 Eigenvalues --- 0.08486 0.08782 0.09727 0.10188 0.10414 Eigenvalues --- 0.10925 0.11030 0.11081 0.11583 0.12127 Eigenvalues --- 0.13283 0.14724 0.18826 0.21747 0.23975 Eigenvalues --- 0.25856 0.25961 0.26541 0.26651 0.27617 Eigenvalues --- 0.27717 0.27918 0.28742 0.37621 0.38863 Eigenvalues --- 0.40988 0.56584 0.64484 0.68587 0.71649 Eigenvalues --- 1.07974 Eigenvectors required to have negative eigenvalues: D27 R7 D23 A9 D12 1 0.32085 -0.30663 0.30378 -0.26921 -0.25555 D25 D32 D20 D21 D11 1 0.24776 -0.22841 -0.22248 -0.21049 -0.17696 RFO step: Lambda0=5.508135059D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009765 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76944 0.00000 0.00000 -0.00001 -0.00001 2.76943 R2 2.73180 0.00000 0.00000 0.00000 0.00000 2.73179 R3 2.73203 0.00000 0.00000 -0.00003 -0.00003 2.73200 R4 4.04084 -0.00001 0.00000 -0.00006 -0.00006 4.04078 R5 2.76037 0.00000 0.00000 -0.00001 -0.00001 2.76036 R6 2.58086 0.00000 0.00000 0.00002 0.00002 2.58087 R7 4.74190 0.00000 0.00000 -0.00018 -0.00018 4.74171 R8 2.55998 0.00000 0.00000 0.00000 0.00000 2.55998 R9 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R10 2.73697 0.00000 0.00000 -0.00001 -0.00001 2.73697 R11 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R12 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R13 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R14 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R15 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R16 3.64474 0.00000 0.00000 0.00007 0.00007 3.64482 R17 2.06535 0.00000 0.00000 0.00001 0.00001 2.06535 R18 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R19 2.03601 0.00000 0.00000 0.00001 0.00001 2.03602 R20 3.26855 0.00000 0.00000 0.00003 0.00003 3.26857 R21 3.29680 0.00000 0.00000 0.00002 0.00002 3.29683 A1 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A2 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 A3 2.14447 0.00000 0.00000 -0.00002 -0.00002 2.14445 A4 2.12653 0.00000 0.00000 -0.00010 -0.00010 2.12643 A5 2.03849 0.00000 0.00000 -0.00001 -0.00001 2.03849 A6 2.09638 0.00000 0.00000 -0.00003 -0.00003 2.09635 A7 2.13745 0.00000 0.00000 0.00003 0.00003 2.13748 A8 2.27068 0.00000 0.00000 0.00001 0.00001 2.27069 A9 1.34834 0.00000 0.00000 -0.00005 -0.00005 1.34829 A10 2.11778 0.00000 0.00000 0.00001 0.00001 2.11779 A11 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 A12 2.12313 0.00000 0.00000 -0.00001 -0.00001 2.12312 A13 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A14 2.11879 0.00000 0.00000 0.00000 0.00000 2.11879 A15 2.05099 0.00000 0.00000 0.00000 0.00000 2.05100 A16 2.10376 0.00000 0.00000 -0.00001 -0.00001 2.10375 A17 2.05694 0.00000 0.00000 0.00001 0.00001 2.05695 A18 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A19 2.10595 0.00000 0.00000 0.00001 0.00001 2.10595 A20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 A21 2.12240 0.00000 0.00000 -0.00001 -0.00001 2.12239 A22 2.08231 0.00000 0.00000 0.00001 0.00001 2.08232 A23 2.10598 0.00000 0.00000 0.00002 0.00002 2.10600 A24 1.97955 0.00000 0.00000 0.00002 0.00002 1.97958 A25 1.91819 0.00000 0.00000 -0.00004 -0.00004 1.91815 A26 1.95630 0.00000 0.00000 0.00003 0.00003 1.95633 A27 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A28 2.20133 0.00000 0.00000 -0.00001 -0.00001 2.20132 A29 1.94783 0.00000 0.00000 0.00001 0.00001 1.94784 A30 2.04436 0.00001 0.00000 0.00003 0.00003 2.04439 A31 1.16558 0.00000 0.00000 0.00003 0.00003 1.16561 A32 2.75558 0.00001 0.00000 -0.00002 -0.00002 2.75556 A33 2.61817 0.00001 0.00000 0.00009 0.00009 2.61826 A34 2.28942 0.00000 0.00000 -0.00002 -0.00002 2.28940 A35 1.74099 0.00000 0.00000 -0.00007 -0.00007 1.74091 A36 0.86326 -0.00001 0.00000 -0.00004 -0.00004 0.86322 A37 2.90762 -0.00001 0.00000 -0.00001 -0.00001 2.90761 A38 3.08522 0.00000 0.00000 0.00002 0.00002 3.08524 D1 0.04003 0.00000 0.00000 -0.00017 -0.00017 0.03986 D2 3.02769 0.00000 0.00000 -0.00017 -0.00017 3.02752 D3 -3.09635 0.00000 0.00000 -0.00003 -0.00003 -3.09639 D4 -0.10869 0.00000 0.00000 -0.00003 -0.00003 -0.10872 D5 -0.02024 0.00000 0.00000 0.00001 0.00001 -0.02023 D6 3.11286 0.00000 0.00000 0.00000 0.00000 3.11286 D7 3.11585 0.00000 0.00000 -0.00013 -0.00013 3.11572 D8 -0.03424 0.00000 0.00000 -0.00014 -0.00014 -0.03438 D9 1.81402 0.00000 0.00000 -0.00013 -0.00013 1.81389 D10 -1.33607 0.00000 0.00000 -0.00015 -0.00015 -1.33621 D11 3.10967 0.00000 0.00000 -0.00004 -0.00004 3.10963 D12 -0.69727 0.00000 0.00000 -0.00006 -0.00006 -0.69733 D13 -0.02652 0.00000 0.00000 0.00010 0.00010 -0.02642 D14 2.44972 0.00000 0.00000 0.00008 0.00008 2.44980 D15 0.70132 0.00000 0.00000 0.00020 0.00020 0.70152 D16 -0.03845 0.00000 0.00000 0.00022 0.00022 -0.03823 D17 3.12351 0.00000 0.00000 0.00022 0.00022 3.12373 D18 -3.02219 0.00000 0.00000 0.00022 0.00022 -3.02197 D19 0.13977 0.00000 0.00000 0.00022 0.00022 0.13999 D20 -1.25623 0.00000 0.00000 0.00018 0.00018 -1.25606 D21 1.90573 0.00000 0.00000 0.00018 0.00018 1.90590 D22 -2.88265 0.00000 0.00000 -0.00002 -0.00002 -2.88267 D23 0.42916 0.00000 0.00000 0.00001 0.00001 0.42917 D24 0.09601 0.00000 0.00000 -0.00002 -0.00002 0.09599 D25 -2.87536 0.00000 0.00000 0.00001 0.00001 -2.87535 D26 -2.16775 0.00000 0.00000 -0.00001 -0.00001 -2.16776 D27 1.14407 0.00000 0.00000 0.00003 0.00003 1.14409 D28 2.37711 0.00000 0.00000 -0.00002 -0.00002 2.37709 D29 -1.32456 0.00000 0.00000 -0.00003 -0.00003 -1.32459 D30 1.19024 0.00000 0.00000 0.00021 0.00021 1.19044 D31 -1.77781 0.00000 0.00000 -0.00002 -0.00002 -1.77783 D32 0.80371 0.00000 0.00000 -0.00003 -0.00003 0.80368 D33 -2.96468 0.00000 0.00000 0.00021 0.00021 -2.96447 D34 0.01612 0.00000 0.00000 -0.00011 -0.00011 0.01602 D35 -3.12377 0.00000 0.00000 -0.00007 -0.00007 -3.12383 D36 3.13640 0.00000 0.00000 -0.00011 -0.00011 3.13629 D37 -0.00349 0.00000 0.00000 -0.00006 -0.00006 -0.00356 D38 0.00596 0.00000 0.00000 -0.00006 -0.00006 0.00591 D39 -3.13227 0.00000 0.00000 -0.00003 -0.00003 -3.13229 D40 -3.13726 0.00000 0.00000 -0.00010 -0.00010 -3.13736 D41 0.00769 0.00000 0.00000 -0.00007 -0.00007 0.00763 D42 -0.00356 0.00000 0.00000 0.00010 0.00010 -0.00346 D43 -3.13632 0.00000 0.00000 0.00012 0.00012 -3.13620 D44 3.13454 0.00000 0.00000 0.00007 0.00007 3.13461 D45 0.00178 0.00000 0.00000 0.00008 0.00008 0.00186 D46 -2.58664 0.00000 0.00000 0.00000 0.00000 -2.58664 D47 0.82390 0.00000 0.00000 0.00002 0.00002 0.82392 D48 0.06537 0.00001 0.00000 0.00014 0.00014 0.06551 D49 1.51171 0.00000 0.00000 0.00000 0.00000 1.51171 D50 -1.36093 -0.00001 0.00000 0.00002 0.00002 -1.36091 D51 -2.11946 0.00001 0.00000 0.00014 0.00014 -2.11932 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-3.398731D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4655 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4456 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4457 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1383 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4607 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3657 -DE/DX = 0.0 ! ! R7 R(2,15) 2.5093 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3547 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4483 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0888 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0903 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0944 -DE/DX = 0.0 ! ! R16 R(7,15) 1.9287 -DE/DX = 0.0 ! ! R17 R(7,19) 1.0929 -DE/DX = 0.0 ! ! R18 R(8,14) 1.081 -DE/DX = 0.0 ! ! R19 R(8,18) 1.0774 -DE/DX = 0.0 ! ! R20 R(15,16) 1.7296 -DE/DX = 0.0 ! ! R21 R(15,17) 1.7446 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5354 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.5949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.869 -DE/DX = 0.0 ! ! A4 A(6,1,15) 121.8411 -DE/DX = 0.0 ! ! A5 A(1,2,3) 116.7971 -DE/DX = 0.0 ! ! A6 A(1,2,8) 120.1137 -DE/DX = 0.0 ! ! A7 A(3,2,8) 122.467 -DE/DX = 0.0 ! ! A8 A(3,2,15) 130.1002 -DE/DX = 0.0 ! ! A9 A(8,2,15) 77.2542 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3396 -DE/DX = 0.0 ! ! A11 A(2,3,9) 117.0036 -DE/DX = 0.0 ! ! A12 A(4,3,9) 121.6462 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.089 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.3976 -DE/DX = 0.0 ! ! A15 A(5,4,10) 117.5133 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5365 -DE/DX = 0.0 ! ! A17 A(4,5,11) 117.854 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.6092 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.6618 -DE/DX = 0.0 ! ! A20 A(1,6,12) 117.7318 -DE/DX = 0.0 ! ! A21 A(5,6,12) 121.6045 -DE/DX = 0.0 ! ! A22 A(1,7,13) 119.3073 -DE/DX = 0.0 ! ! A23 A(1,7,19) 120.6639 -DE/DX = 0.0 ! ! A24 A(13,7,15) 113.42 -DE/DX = 0.0 ! ! A25 A(13,7,19) 109.904 -DE/DX = 0.0 ! ! A26 A(15,7,19) 112.0875 -DE/DX = 0.0 ! ! A27 A(2,8,14) 121.6568 -DE/DX = 0.0 ! ! A28 A(2,8,18) 126.1272 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.6023 -DE/DX = 0.0 ! ! A30 A(1,15,17) 117.1333 -DE/DX = 0.0 ! ! A31 A(2,15,7) 66.783 -DE/DX = 0.0 ! ! A32 A(2,15,16) 157.8832 -DE/DX = 0.0 ! ! A33 A(2,15,17) 150.01 -DE/DX = 0.0 ! ! A34 A(7,15,16) 131.1741 -DE/DX = 0.0 ! ! A35 A(7,15,17) 99.7512 -DE/DX = 0.0 ! ! A36 A(16,15,17) 49.461 -DE/DX = 0.0 ! ! A37 L(1,15,16,17,-1) 166.5944 -DE/DX = 0.0 ! ! A38 L(1,15,16,17,-2) 176.7703 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 2.2934 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 173.4738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -177.4079 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -6.2275 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.1597 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 178.3535 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5251 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -1.9617 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) 103.9358 -DE/DX = 0.0 ! ! D10 D(15,1,6,12) -76.551 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 178.171 -DE/DX = 0.0 ! ! D12 D(2,1,7,19) -39.9506 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -1.5196 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 140.3588 -DE/DX = 0.0 ! ! D15 D(6,1,15,17) 40.1825 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -2.2031 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 178.964 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -173.1588 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 8.0083 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -71.9769 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 109.1902 -DE/DX = 0.0 ! ! D22 D(1,2,8,14) -165.1638 -DE/DX = 0.0 ! ! D23 D(1,2,8,18) 24.5893 -DE/DX = 0.0 ! ! D24 D(3,2,8,14) 5.501 -DE/DX = 0.0 ! ! D25 D(3,2,8,18) -164.7459 -DE/DX = 0.0 ! ! D26 D(15,2,8,14) -124.2029 -DE/DX = 0.0 ! ! D27 D(15,2,8,18) 65.5502 -DE/DX = 0.0 ! ! D28 D(3,2,15,7) 136.1981 -DE/DX = 0.0 ! ! D29 D(3,2,15,16) -75.8917 -DE/DX = 0.0 ! ! D30 D(3,2,15,17) 68.1955 -DE/DX = 0.0 ! ! D31 D(8,2,15,7) -101.861 -DE/DX = 0.0 ! ! D32 D(8,2,15,16) 46.0492 -DE/DX = 0.0 ! ! D33 D(8,2,15,17) -169.8637 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.9239 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -178.9787 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 179.7024 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -0.2002 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 0.3418 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -179.4656 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -179.752 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 0.4407 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -0.204 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) -179.698 -DE/DX = 0.0 ! ! D44 D(11,5,6,1) 179.596 -DE/DX = 0.0 ! ! D45 D(11,5,6,12) 0.102 -DE/DX = 0.0 ! ! D46 D(13,7,15,2) -148.2038 -DE/DX = 0.0 ! ! D47 D(13,7,15,16) 47.2061 -DE/DX = 0.0 ! ! D48 D(13,7,15,17) 3.7455 -DE/DX = 0.0 ! ! D49 D(19,7,15,2) 86.6146 -DE/DX = 0.0 ! ! D50 D(19,7,15,16) -77.9755 -DE/DX = 0.0 ! ! D51 D(19,7,15,17) -121.4362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571457 -0.459510 0.678524 2 6 0 0.873793 0.965308 0.516510 3 6 0 2.002497 1.305062 -0.346225 4 6 0 2.758269 0.343647 -0.929028 5 6 0 2.462710 -1.060738 -0.733968 6 6 0 1.412343 -1.444035 0.035568 7 6 0 -0.576953 -0.813240 1.482360 8 6 0 0.014881 1.907934 1.005333 9 1 0 2.219501 2.364012 -0.482911 10 1 0 3.610976 0.596017 -1.559929 11 1 0 3.109815 -1.789050 -1.220011 12 1 0 1.176990 -2.496103 0.198075 13 1 0 -0.846142 -1.867752 1.597189 14 1 0 0.079092 2.944304 0.704754 15 16 0 -1.376256 0.018032 -0.063617 16 8 0 -3.001071 -0.004301 -0.656179 17 8 0 -2.355614 -1.306512 -0.638111 18 1 0 -0.684364 1.771956 1.813653 19 1 0 -0.801395 -0.269494 2.403485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465524 0.000000 3 C 2.492328 1.460725 0.000000 4 C 2.830447 2.455054 1.354684 0.000000 5 C 2.435867 2.862379 2.441137 1.448344 0.000000 6 C 1.445604 2.515208 2.837530 2.436754 1.357341 7 C 1.445726 2.490134 3.805849 4.275147 3.770003 8 C 2.453848 1.365731 2.478060 3.703366 4.222564 9 H 3.469475 2.183150 1.089563 2.138028 3.442541 10 H 3.919628 3.455451 2.136124 1.090337 2.178431 11 H 3.437350 3.949910 3.400469 2.180976 1.088771 12 H 2.178351 3.489226 3.927668 3.440201 2.140573 13 H 2.199245 3.486011 4.685973 4.925833 4.127235 14 H 3.439341 2.140891 2.736998 4.075616 4.877696 15 S 2.138318 2.509303 3.626608 4.236657 4.043609 16 O 3.840782 4.162922 5.181331 5.776289 5.565520 17 O 3.319441 4.113805 5.089071 5.381399 4.825541 18 H 2.800901 2.181998 3.478834 4.627536 4.941518 19 H 2.212763 2.809211 4.231068 4.914549 4.596092 6 7 8 9 10 6 C 0.000000 7 C 2.539371 0.000000 8 C 3.758861 2.825352 0.000000 9 H 3.927027 4.666623 2.698745 0.000000 10 H 3.397265 5.364725 4.607993 2.494389 0.000000 11 H 2.139375 4.674107 5.310223 4.310905 2.460742 12 H 1.090251 2.749133 4.625765 5.017099 4.309996 13 H 2.778300 1.094368 3.917583 5.624304 5.991949 14 H 4.634963 3.892841 1.080988 2.515678 4.808061 15 S 3.150200 1.928715 2.578690 4.313803 5.238845 16 O 4.693566 3.332278 3.938684 5.735268 6.700471 17 O 3.830176 2.811289 4.318890 5.867581 6.330052 18 H 4.230882 2.608550 1.077411 3.749289 5.586934 19 H 3.447784 1.092935 2.713361 4.938871 5.993895 11 12 13 14 15 11 H 0.000000 12 H 2.499341 0.000000 13 H 4.857202 2.538781 0.000000 14 H 5.940930 5.573162 4.980801 0.000000 15 S 4.972688 3.592829 2.568166 3.357306 0.000000 16 O 6.391101 4.939132 3.632332 4.475916 1.729640 17 O 5.517460 3.820161 2.755006 5.079422 1.744592 18 H 6.023262 4.928596 3.649726 1.785195 2.660659 19 H 5.544037 3.706161 1.790682 3.740246 2.549456 16 17 18 19 16 O 0.000000 17 O 1.453511 0.000000 18 H 3.823911 4.275651 0.000000 19 H 3.777625 3.569637 2.128172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482524 -0.270818 0.781714 2 6 0 0.954899 1.022076 0.278676 3 6 0 2.161279 1.007377 -0.544822 4 6 0 2.832907 -0.143224 -0.790179 5 6 0 2.367764 -1.408295 -0.260142 6 6 0 1.239258 -1.467909 0.491719 7 6 0 -0.741736 -0.283474 1.550577 8 6 0 0.184033 2.139267 0.429912 9 1 0 2.505625 1.964638 -0.934983 10 1 0 3.742644 -0.152839 -1.391114 11 1 0 2.952991 -2.299057 -0.482571 12 1 0 0.876069 -2.409868 0.903366 13 1 0 -1.136119 -1.237361 1.914175 14 1 0 0.383342 3.045430 -0.124776 15 16 0 -1.353295 0.173771 -0.220542 16 8 0 -2.934519 0.148617 -0.921078 17 8 0 -2.444773 -1.156331 -0.508823 18 1 0 -0.569985 2.293459 1.183898 19 1 0 -0.953083 0.506981 2.275159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8527874 0.7536326 0.6571749 ********************************************************************** 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 -- -1.15594 -1.12014 -1.05337 -1.00048 -0.95982 Alpha occ. eigenvalues -- -0.92135 -0.86909 -0.82578 -0.78480 -0.73856 Alpha occ. eigenvalues -- -0.64606 -0.62506 -0.61506 -0.60248 -0.57051 Alpha occ. eigenvalues -- -0.54068 -0.53296 -0.52505 -0.51731 -0.50639 Alpha occ. eigenvalues -- -0.48340 -0.47235 -0.46161 -0.44526 -0.40341 Alpha occ. eigenvalues -- -0.37490 -0.36906 -0.34441 -0.30525 Alpha virt. eigenvalues -- -0.05880 -0.02464 0.00666 0.01702 0.01993 Alpha virt. eigenvalues -- 0.03606 0.07638 0.12027 0.12642 0.13267 Alpha virt. eigenvalues -- 0.14369 0.14818 0.15772 0.16640 0.16956 Alpha virt. eigenvalues -- 0.17389 0.17443 0.18163 0.18416 0.18772 Alpha virt. eigenvalues -- 0.19517 0.19802 0.20170 0.20740 0.21322 Alpha virt. eigenvalues -- 0.21461 0.21499 0.22678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15594 -1.12014 -1.05337 -1.00048 -0.95982 1 1 C 1S 0.29423 0.35785 -0.14104 -0.18671 -0.05364 2 1PX -0.07204 0.02931 0.18829 0.03715 -0.01099 3 1PY 0.02990 0.04206 -0.08133 0.20910 0.02413 4 1PZ -0.01698 -0.03813 -0.07233 -0.04623 -0.00534 5 2 C 1S 0.20686 0.35667 -0.05113 0.38839 0.01935 6 1PX -0.05203 -0.01522 0.16517 0.02326 0.03404 7 1PY -0.04795 -0.06106 -0.04407 0.16605 0.01373 8 1PZ 0.01482 -0.00113 -0.07838 -0.06206 -0.02300 9 3 C 1S 0.09079 0.24896 0.28791 0.34233 0.10024 10 1PX -0.03349 -0.05069 0.06544 -0.06752 0.01342 11 1PY -0.02543 -0.06827 -0.13285 0.04100 -0.00889 12 1PZ 0.02311 0.04355 -0.01571 0.03685 -0.00695 13 4 C 1S 0.06755 0.21512 0.42259 0.08258 0.06751 14 1PX -0.03164 -0.07641 -0.07966 -0.02096 -0.00380 15 1PY 0.00369 0.01101 -0.01137 0.14712 0.04611 16 1PZ 0.01920 0.04823 0.05645 -0.01183 -0.00547 17 5 C 1S 0.07468 0.21519 0.39969 -0.24006 -0.05534 18 1PX -0.03081 -0.05683 -0.02930 0.09431 0.03317 19 1PY 0.02658 0.06847 0.09533 0.04851 0.02525 20 1PZ 0.01363 0.02471 0.00432 -0.06989 -0.02685 21 6 C 1S 0.13369 0.25359 0.22335 -0.37926 -0.10185 22 1PX -0.02931 0.00912 0.14218 -0.00592 -0.00849 23 1PY 0.05822 0.09282 0.01132 -0.00552 0.00023 24 1PZ -0.00112 -0.02435 -0.08846 0.00806 0.00274 25 7 C 1S 0.27590 0.17429 -0.30565 -0.21060 -0.01940 26 1PX 0.02651 0.08628 -0.03890 -0.04093 -0.01911 27 1PY 0.01891 0.01901 -0.03379 0.05845 -0.00607 28 1PZ -0.10933 -0.04510 0.05620 0.02972 -0.00049 29 8 C 1S 0.11834 0.18188 -0.15828 0.36471 -0.00756 30 1PX 0.00804 0.04199 0.01670 0.09545 0.01764 31 1PY -0.06818 -0.09137 0.05278 -0.07836 0.00304 32 1PZ 0.00083 -0.00647 -0.01928 -0.03478 -0.00580 33 9 H 1S 0.02517 0.07488 0.08818 0.15886 0.04483 34 10 H 1S 0.01552 0.05905 0.14718 0.03211 0.03022 35 11 H 1S 0.01741 0.05879 0.13823 -0.09717 -0.02377 36 12 H 1S 0.04620 0.07622 0.05756 -0.16879 -0.04431 37 13 H 1S 0.09841 0.05115 -0.10544 -0.10945 -0.00186 38 14 H 1S 0.03175 0.05661 -0.04425 0.15596 0.00137 39 15 S 1S 0.55932 -0.11384 -0.13340 -0.02428 -0.05409 40 1PX -0.10195 0.23348 -0.13358 -0.03953 0.05369 41 1PY -0.12239 0.07590 -0.02233 0.06821 -0.12417 42 1PZ 0.04281 0.10821 -0.13057 -0.06526 0.03801 43 1D 0 -0.00914 0.01458 -0.01496 -0.00920 -0.00484 44 1D+1 0.03391 -0.00645 -0.00631 -0.00066 -0.01800 45 1D-1 0.00015 -0.00725 0.00706 0.00718 0.00622 46 1D+2 0.02144 -0.00564 0.00189 0.00518 -0.02882 47 1D-2 0.01806 -0.01818 0.00880 0.00834 0.02253 48 16 O 1S 0.30842 -0.33648 0.21361 0.17604 -0.66966 49 1PX 0.16697 -0.12537 0.04192 0.02228 -0.03036 50 1PY -0.09449 0.09078 -0.05279 -0.00760 -0.08842 51 1PZ 0.09437 -0.06812 0.01955 0.00702 -0.00096 52 17 O 1S 0.38042 -0.33120 0.16240 -0.02522 0.68082 53 1PX 0.07761 -0.02008 -0.02203 -0.02766 0.05921 54 1PY 0.21078 -0.16665 0.06780 0.03089 -0.06466 55 1PZ 0.01186 0.01710 -0.02881 -0.02304 0.03700 56 18 H 1S 0.05754 0.06879 -0.08835 0.11951 -0.01289 57 19 H 1S 0.09810 0.06800 -0.12987 -0.05626 -0.01080 6 7 8 9 10 O O O O O Eigenvalues -- -0.92135 -0.86909 -0.82578 -0.78480 -0.73856 1 1 C 1S -0.04946 -0.30827 -0.02192 -0.23742 0.19613 2 1PX -0.17521 -0.11626 0.09426 -0.04123 0.03312 3 1PY 0.01418 0.06307 0.01826 -0.27751 -0.20256 4 1PZ 0.07359 0.01073 -0.18894 0.06465 -0.01376 5 2 C 1S -0.22278 -0.12210 0.06113 -0.16386 -0.22675 6 1PX 0.09567 -0.16024 0.04985 0.14988 -0.16893 7 1PY -0.09720 0.20076 -0.09988 0.24996 -0.00278 8 1PZ -0.04645 0.03457 -0.07293 -0.14698 0.09573 9 3 C 1S 0.25094 -0.22479 0.04888 0.30373 -0.11272 10 1PX 0.17309 0.06084 -0.07414 0.05248 0.23264 11 1PY -0.11723 -0.02368 0.01636 0.17237 -0.13093 12 1PZ -0.09497 -0.04584 0.03389 -0.06614 -0.14047 13 4 C 1S 0.37364 0.17783 -0.13347 -0.13190 0.24729 14 1PX 0.01724 0.06919 -0.05456 -0.04023 0.11573 15 1PY 0.13863 -0.22525 0.04392 0.22726 0.10658 16 1PZ -0.03563 -0.00960 0.02289 -0.01333 -0.09936 17 5 C 1S -0.14025 0.37799 -0.05882 -0.08827 -0.24564 18 1PX 0.14755 0.11385 -0.07966 -0.16638 -0.01007 19 1PY 0.12678 -0.02686 -0.01882 -0.13241 0.15166 20 1PZ -0.12132 -0.07320 0.04724 0.13233 -0.02416 21 6 C 1S -0.32165 -0.10832 0.05477 0.28687 0.13728 22 1PX -0.06452 0.19350 0.00167 -0.02548 -0.23849 23 1PY 0.02214 -0.12696 0.02302 -0.18984 0.10233 24 1PZ 0.03040 -0.11644 -0.03416 0.04774 0.13045 25 7 C 1S 0.28788 0.02008 -0.37426 0.14141 -0.22370 26 1PX -0.04074 -0.12383 -0.04855 -0.12520 0.14907 27 1PY -0.00358 0.06197 0.02345 -0.10545 -0.03732 28 1PZ -0.01498 -0.00088 -0.18372 0.08515 -0.14420 29 8 C 1S -0.31572 0.32598 -0.18158 0.15510 0.27040 30 1PX -0.05420 -0.06085 0.01052 0.01535 -0.15084 31 1PY 0.04110 0.03903 -0.05269 0.15507 0.15736 32 1PZ 0.00639 0.02045 -0.04739 -0.05143 0.05740 33 9 H 1S 0.10407 -0.09036 0.00798 0.25132 -0.04552 34 10 H 1S 0.18532 0.11752 -0.09430 -0.07638 0.20328 35 11 H 1S -0.06214 0.22498 -0.04881 -0.04538 -0.18671 36 12 H 1S -0.13637 -0.04749 0.00175 0.24310 0.08654 37 13 H 1S 0.13275 0.00168 -0.20947 0.16269 -0.14578 38 14 H 1S -0.13451 0.15567 -0.09538 0.16552 0.17458 39 15 S 1S 0.19443 0.28354 0.53476 0.08304 0.02825 40 1PX 0.01697 -0.00571 0.00699 -0.07620 0.03087 41 1PY -0.02113 0.04082 -0.01682 -0.02405 0.01321 42 1PZ 0.09454 0.05322 -0.04982 0.02341 -0.05388 43 1D 0 0.01706 0.00521 -0.01314 0.00580 -0.01213 44 1D+1 0.00716 -0.00272 -0.00105 -0.00819 0.00338 45 1D-1 -0.01013 0.00144 0.00109 -0.00452 0.00283 46 1D+2 0.00178 -0.00945 0.00219 -0.01396 0.00089 47 1D-2 -0.01271 0.00529 0.00064 0.00027 -0.00240 48 16 O 1S -0.05159 -0.18943 -0.31443 -0.08332 -0.00782 49 1PX 0.01349 0.05506 0.15481 0.04147 0.01468 50 1PY 0.05826 0.05570 0.09827 0.03295 -0.00052 51 1PZ 0.00785 0.02476 0.04630 0.02391 -0.00783 52 17 O 1S -0.23515 -0.12584 -0.27187 -0.08612 0.00543 53 1PX 0.04677 0.07263 0.17761 0.05563 0.00606 54 1PY -0.00235 0.00672 0.05727 0.02120 0.00061 55 1PZ 0.03476 0.04077 0.05860 0.03630 -0.01643 56 18 H 1S -0.11509 0.19128 -0.11972 0.06758 0.21908 57 19 H 1S 0.12124 0.05184 -0.23281 0.07266 -0.18400 11 12 13 14 15 O O O O O Eigenvalues -- -0.64606 -0.62506 -0.61506 -0.60248 -0.57051 1 1 C 1S -0.06978 -0.05059 -0.01676 -0.16897 0.17677 2 1PX 0.23105 -0.05774 0.09048 0.15811 0.20667 3 1PY -0.02196 0.24524 0.14775 0.03605 0.03854 4 1PZ -0.05584 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36 12 H 1S 0.84612 37 13 H 1S 0.00000 0.81989 38 14 H 1S 0.00000 0.00000 0.83088 39 15 S 1S 0.00000 0.00000 0.00000 1.94984 40 1PX 0.00000 0.00000 0.00000 0.00000 0.93894 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 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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 1.81686 52 17 O 1S 0.00000 1.95880 53 1PX 0.00000 0.00000 1.44382 54 1PY 0.00000 0.00000 0.00000 1.03339 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.84599 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 0.83183 57 19 H 1S 0.00000 0.82459 Gross orbital populations: 1 1 1 C 1S 1.09379 2 1PX 0.94775 3 1PY 0.98745 4 1PZ 1.04947 5 2 C 1S 1.08695 6 1PX 0.92629 7 1PY 0.93325 8 1PZ 0.93353 9 3 C 1S 1.11190 10 1PX 1.00546 11 1PY 1.05854 12 1PZ 1.02636 13 4 C 1S 1.10812 14 1PX 1.03266 15 1PY 0.96756 16 1PZ 0.99196 17 5 C 1S 1.10715 18 1PX 1.01521 19 1PY 1.03793 20 1PZ 1.00340 21 6 C 1S 1.10599 22 1PX 0.99109 23 1PY 1.02870 24 1PZ 1.00041 25 7 C 1S 1.12495 26 1PX 1.02328 27 1PY 1.17769 28 1PZ 1.00633 29 8 C 1S 1.12373 30 1PX 1.10306 31 1PY 1.08285 32 1PZ 1.14625 33 9 H 1S 0.84010 34 10 H 1S 0.85182 35 11 H 1S 0.84611 36 12 H 1S 0.84612 37 13 H 1S 0.81989 38 14 H 1S 0.83088 39 15 S 1S 1.94984 40 1PX 0.93894 41 1PY 0.94693 42 1PZ 1.20892 43 1D 0 0.04086 44 1D+1 0.07789 45 1D-1 0.01977 46 1D+2 0.11589 47 1D-2 0.06816 48 16 O 1S 1.95726 49 1PX 1.45621 50 1PY 1.09000 51 1PZ 1.81686 52 17 O 1S 1.95880 53 1PX 1.44382 54 1PY 1.03339 55 1PZ 1.84599 56 18 H 1S 0.83183 57 19 H 1S 0.82459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.078463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.880032 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202257 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100305 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163696 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126184 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.332258 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.455899 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840096 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851819 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846112 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846118 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.819891 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.830884 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 5.367221 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.320343 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.282004 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831834 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824585 Mulliken charges: 1 1 C -0.078463 2 C 0.119968 3 C -0.202257 4 C -0.100305 5 C -0.163696 6 C -0.126184 7 C -0.332258 8 C -0.455899 9 H 0.159904 10 H 0.148181 11 H 0.153888 12 H 0.153882 13 H 0.180109 14 H 0.169116 15 S 0.632779 16 O -0.320343 17 O -0.282004 18 H 0.168166 19 H 0.175415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078463 2 C 0.119968 3 C -0.042353 4 C 0.047875 5 C -0.009807 6 C 0.027698 7 C 0.023266 8 C -0.118617 15 S 0.632779 16 O -0.320343 17 O -0.282004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7415 Y= 0.5462 Z= 1.9617 Tot= 4.2598 N-N= 3.377554647277D+02 E-N=-6.036905335760D+02 KE=-3.399499819766D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.155940 -0.954978 2 O -1.120141 -1.022012 3 O -1.053372 -1.015008 4 O -1.000475 -0.993524 5 O -0.959820 -0.740212 6 O -0.921348 -0.891685 7 O -0.869089 -0.836468 8 O -0.825779 -0.715287 9 O -0.784802 -0.768567 10 O -0.738559 -0.736450 11 O -0.646063 -0.621535 12 O -0.625059 -0.558975 13 O -0.615057 -0.484892 14 O -0.602484 -0.558592 15 O -0.570514 -0.488289 16 O -0.540683 -0.525654 17 O -0.532957 -0.474073 18 O -0.525046 -0.510709 19 O -0.517308 -0.407628 20 O -0.506393 -0.477889 21 O -0.483396 -0.394038 22 O -0.472352 -0.409157 23 O -0.461608 -0.422839 24 O -0.445258 -0.441328 25 O -0.403414 -0.389953 26 O -0.374895 -0.329543 27 O -0.369062 -0.347917 28 O -0.344411 -0.187261 29 O -0.305248 -0.293035 30 V -0.058804 -0.240692 31 V -0.024637 -0.173768 32 V 0.006661 -0.233712 33 V 0.017024 -0.187529 34 V 0.019929 -0.209078 35 V 0.036064 -0.068016 36 V 0.076377 -0.238349 37 V 0.120269 -0.204098 38 V 0.126423 -0.184390 39 V 0.132673 -0.127177 40 V 0.143694 -0.240240 41 V 0.148180 -0.208789 42 V 0.157721 -0.192397 43 V 0.166401 -0.146072 44 V 0.169556 -0.138921 45 V 0.173886 -0.134821 46 V 0.174433 -0.188463 47 V 0.181632 -0.201663 48 V 0.184156 -0.173149 49 V 0.187719 -0.171301 50 V 0.195171 -0.241366 51 V 0.198022 -0.244097 52 V 0.201698 -0.238439 53 V 0.207403 -0.242592 54 V 0.213219 -0.226393 55 V 0.214608 -0.221766 56 V 0.214993 -0.216292 57 V 0.226776 -0.254346 Total kinetic energy from orbitals=-3.399499819766D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.571457182,- 0.4595100634,0.6785241511|C,0.873793369,0.9653078432,0.5165103806|C,2. 0024966664,1.3050616716,-0.346225219|C,2.7582689427,0.3436472009,-0.92 90277291|C,2.4627103531,-1.0607377232,-0.73396811|C,1.412342544,-1.444 0346957,0.0355675021|C,-0.5769532276,-0.8132404668,1.4823597965|C,0.01 48805415,1.9079338372,1.0053327205|H,2.2195006022,2.3640115322,-0.4829 111751|H,3.6109760866,0.5960167173,-1.559928578|H,3.1098153531,-1.7890 504419,-1.2200110985|H,1.1769903641,-2.4961031922,0.1980753367|H,-0.84 61420315,-1.8677515228,1.5971891854|H,0.0790924509,2.9443043,0.7047544 511|S,-1.3762560842,0.0180315539,-0.0636165365|O,-3.0010711344,-0.0043 014666,-0.6561793041|O,-2.3556139538,-1.3065122224,-0.6381106847|H,-0. 6843641333,1.771956019,1.8136528967|H,-0.8013948909,-0.2694938805,2.40 34850145||Version=EM64W-G09RevD.01|State=1-A|HF=0.1421665|RMSD=4.609e- 009|RMSF=3.556e-006|Dipole=1.5043258,0.1730157,0.7181853|PG=C01 [X(C8H 8O2S1)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 21:27:54 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.571457182,-0.4595100634,0.6785241511 C,0,0.873793369,0.9653078432,0.5165103806 C,0,2.0024966664,1.3050616716,-0.346225219 C,0,2.7582689427,0.3436472009,-0.9290277291 C,0,2.4627103531,-1.0607377232,-0.73396811 C,0,1.412342544,-1.4440346957,0.0355675021 C,0,-0.5769532276,-0.8132404668,1.4823597965 C,0,0.0148805415,1.9079338372,1.0053327205 H,0,2.2195006022,2.3640115322,-0.4829111751 H,0,3.6109760866,0.5960167173,-1.559928578 H,0,3.1098153531,-1.7890504419,-1.2200110985 H,0,1.1769903641,-2.4961031922,0.1980753367 H,0,-0.8461420315,-1.8677515228,1.5971891854 H,0,0.0790924509,2.9443043,0.7047544511 S,0,-1.3762560842,0.0180315539,-0.0636165365 O,0,-3.0010711344,-0.0043014666,-0.6561793041 O,0,-2.3556139538,-1.3065122224,-0.6381106847 H,0,-0.6843641333,1.771956019,1.8136528967 H,0,-0.8013948909,-0.2694938805,2.4034850145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4655 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4456 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4457 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1383 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3657 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.5093 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3547 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4483 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0888 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.9287 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(8,14) 1.081 calculate D2E/DX2 analytically ! ! R19 R(8,18) 1.0774 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.7296 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.7446 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5354 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.5949 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.869 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 121.8411 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 116.7971 calculate D2E/DX2 analytically ! ! A6 A(1,2,8) 120.1137 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 122.467 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 130.1002 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 77.2542 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3396 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 117.0036 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.6462 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.089 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.3976 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 117.5133 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5365 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 117.854 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.6092 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.6618 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 117.7318 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 121.6045 calculate D2E/DX2 analytically ! ! A22 A(1,7,13) 119.3073 calculate D2E/DX2 analytically ! ! A23 A(1,7,19) 120.6639 calculate D2E/DX2 analytically ! ! A24 A(13,7,15) 113.42 calculate D2E/DX2 analytically ! ! A25 A(13,7,19) 109.904 calculate D2E/DX2 analytically ! ! A26 A(15,7,19) 112.0875 calculate D2E/DX2 analytically ! ! A27 A(2,8,14) 121.6568 calculate D2E/DX2 analytically ! ! A28 A(2,8,18) 126.1272 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.6023 calculate D2E/DX2 analytically ! ! A30 A(1,15,17) 117.1333 calculate D2E/DX2 analytically ! ! A31 A(2,15,7) 66.783 calculate D2E/DX2 analytically ! ! A32 A(2,15,16) 157.8832 calculate D2E/DX2 analytically ! ! A33 A(2,15,17) 150.01 calculate D2E/DX2 analytically ! ! A34 A(7,15,16) 131.1741 calculate D2E/DX2 analytically ! ! A35 A(7,15,17) 99.7512 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 49.461 calculate D2E/DX2 analytically ! ! A37 L(1,15,16,17,-1) 166.5944 calculate D2E/DX2 analytically ! ! A38 L(1,15,16,17,-2) 176.7703 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 2.2934 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 173.4738 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -177.4079 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -6.2275 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.1597 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 178.3535 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5251 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -1.9617 calculate D2E/DX2 analytically ! ! D9 D(15,1,6,5) 103.9358 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,12) -76.551 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 178.171 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,19) -39.9506 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) -1.5196 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 140.3588 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,17) 40.1825 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -2.2031 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 178.964 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -173.1588 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 8.0083 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,4) -71.9769 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) 109.1902 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,14) -165.1638 calculate D2E/DX2 analytically ! ! D23 D(1,2,8,18) 24.5893 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,14) 5.501 calculate D2E/DX2 analytically ! ! D25 D(3,2,8,18) -164.7459 calculate D2E/DX2 analytically ! ! D26 D(15,2,8,14) -124.2029 calculate D2E/DX2 analytically ! ! D27 D(15,2,8,18) 65.5502 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,7) 136.1981 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,16) -75.8917 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,17) 68.1955 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,7) -101.861 calculate D2E/DX2 analytically ! ! D32 D(8,2,15,16) 46.0492 calculate D2E/DX2 analytically ! ! D33 D(8,2,15,17) -169.8637 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.9239 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -178.9787 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 179.7024 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -0.2002 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 0.3418 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -179.4656 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) -179.752 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 0.4407 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -0.204 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,12) -179.698 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,1) 179.596 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,12) 0.102 calculate D2E/DX2 analytically ! ! D46 D(13,7,15,2) -148.2038 calculate D2E/DX2 analytically ! ! D47 D(13,7,15,16) 47.2061 calculate D2E/DX2 analytically ! ! D48 D(13,7,15,17) 3.7455 calculate D2E/DX2 analytically ! ! D49 D(19,7,15,2) 86.6146 calculate D2E/DX2 analytically ! ! D50 D(19,7,15,16) -77.9755 calculate D2E/DX2 analytically ! ! D51 D(19,7,15,17) -121.4362 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 0.571457 -0.459510 0.678524 2 6 0 0.873793 0.965308 0.516510 3 6 0 2.002497 1.305062 -0.346225 4 6 0 2.758269 0.343647 -0.929028 5 6 0 2.462710 -1.060738 -0.733968 6 6 0 1.412343 -1.444035 0.035568 7 6 0 -0.576953 -0.813240 1.482360 8 6 0 0.014881 1.907934 1.005333 9 1 0 2.219501 2.364012 -0.482911 10 1 0 3.610976 0.596017 -1.559929 11 1 0 3.109815 -1.789050 -1.220011 12 1 0 1.176990 -2.496103 0.198075 13 1 0 -0.846142 -1.867752 1.597189 14 1 0 0.079092 2.944304 0.704754 15 16 0 -1.376256 0.018032 -0.063617 16 8 0 -3.001071 -0.004301 -0.656179 17 8 0 -2.355614 -1.306512 -0.638111 18 1 0 -0.684364 1.771956 1.813653 19 1 0 -0.801395 -0.269494 2.403485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465524 0.000000 3 C 2.492328 1.460725 0.000000 4 C 2.830447 2.455054 1.354684 0.000000 5 C 2.435867 2.862379 2.441137 1.448344 0.000000 6 C 1.445604 2.515208 2.837530 2.436754 1.357341 7 C 1.445726 2.490134 3.805849 4.275147 3.770003 8 C 2.453848 1.365731 2.478060 3.703366 4.222564 9 H 3.469475 2.183150 1.089563 2.138028 3.442541 10 H 3.919628 3.455451 2.136124 1.090337 2.178431 11 H 3.437350 3.949910 3.400469 2.180976 1.088771 12 H 2.178351 3.489226 3.927668 3.440201 2.140573 13 H 2.199245 3.486011 4.685973 4.925833 4.127235 14 H 3.439341 2.140891 2.736998 4.075616 4.877696 15 S 2.138318 2.509303 3.626608 4.236657 4.043609 16 O 3.840782 4.162922 5.181331 5.776289 5.565520 17 O 3.319441 4.113805 5.089071 5.381399 4.825541 18 H 2.800901 2.181998 3.478834 4.627536 4.941518 19 H 2.212763 2.809211 4.231068 4.914549 4.596092 6 7 8 9 10 6 C 0.000000 7 C 2.539371 0.000000 8 C 3.758861 2.825352 0.000000 9 H 3.927027 4.666623 2.698745 0.000000 10 H 3.397265 5.364725 4.607993 2.494389 0.000000 11 H 2.139375 4.674107 5.310223 4.310905 2.460742 12 H 1.090251 2.749133 4.625765 5.017099 4.309996 13 H 2.778300 1.094368 3.917583 5.624304 5.991949 14 H 4.634963 3.892841 1.080988 2.515678 4.808061 15 S 3.150200 1.928715 2.578690 4.313803 5.238845 16 O 4.693566 3.332278 3.938684 5.735268 6.700471 17 O 3.830176 2.811289 4.318890 5.867581 6.330052 18 H 4.230882 2.608550 1.077411 3.749289 5.586934 19 H 3.447784 1.092935 2.713361 4.938871 5.993895 11 12 13 14 15 11 H 0.000000 12 H 2.499341 0.000000 13 H 4.857202 2.538781 0.000000 14 H 5.940930 5.573162 4.980801 0.000000 15 S 4.972688 3.592829 2.568166 3.357306 0.000000 16 O 6.391101 4.939132 3.632332 4.475916 1.729640 17 O 5.517460 3.820161 2.755006 5.079422 1.744592 18 H 6.023262 4.928596 3.649726 1.785195 2.660659 19 H 5.544037 3.706161 1.790682 3.740246 2.549456 16 17 18 19 16 O 0.000000 17 O 1.453511 0.000000 18 H 3.823911 4.275651 0.000000 19 H 3.777625 3.569637 2.128172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482524 -0.270818 0.781714 2 6 0 0.954899 1.022076 0.278676 3 6 0 2.161279 1.007377 -0.544822 4 6 0 2.832907 -0.143224 -0.790179 5 6 0 2.367764 -1.408295 -0.260142 6 6 0 1.239258 -1.467909 0.491719 7 6 0 -0.741736 -0.283474 1.550577 8 6 0 0.184033 2.139267 0.429912 9 1 0 2.505625 1.964638 -0.934983 10 1 0 3.742644 -0.152839 -1.391114 11 1 0 2.952991 -2.299057 -0.482571 12 1 0 0.876069 -2.409868 0.903366 13 1 0 -1.136119 -1.237361 1.914175 14 1 0 0.383342 3.045430 -0.124776 15 16 0 -1.353295 0.173771 -0.220542 16 8 0 -2.934519 0.148617 -0.921078 17 8 0 -2.444773 -1.156331 -0.508823 18 1 0 -0.569985 2.293459 1.183898 19 1 0 -0.953083 0.506981 2.275159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8527874 0.7536326 0.6571749 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.911837502729 -0.511772378385 1.477225005710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.804498346043 1.931444155951 0.526622086799 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 4.084225073986 1.903666684656 -1.029563798660 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.353418969581 -0.270654630911 -1.493221688188 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 4.474425808564 -2.661291045099 -0.491597085441 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 2.341858434810 -2.773945782834 0.929213573665 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.401678288548 -0.535687605464 2.930166508183 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.347772178283 4.042628743896 0.812416205308 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 4.734945949124 3.712626999616 -1.766862548015 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.072571823752 -0.288823739630 -2.628824098352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 5.580344450032 -4.344587175700 -0.911927003458 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.655530680133 -4.553991462343 1.707114044847 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 -2.146954072720 -2.338273373358 3.617265990293 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.724410967974 5.755028623915 -0.235792406718 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 -2.557356479778 0.328378762460 -0.416764621971 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.545437350203 0.280845000109 -1.740585371636 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 -4.619951624571 -2.185149281069 -0.961536757184 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 -1.077116480994 4.334009189043 2.237243889960 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 -1.801065995360 0.958056135922 4.299428269289 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 337.7554647277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\unfreez.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) = 0.142166472469 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0042 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=3.65D-01 Max=7.35D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.00D-02 Max=8.92D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=3.84D-02 Max=3.77D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.14D-02 Max=7.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.84D-03 Max=2.09D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=8.84D-04 Max=6.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.37D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=7.70D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.83D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=4.23D-06 Max=3.72D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 29 RMS=7.21D-07 Max=7.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.57D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=3.31D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.70D-09 Max=5.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 129.50 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 -- -1.15594 -1.12014 -1.05337 -1.00048 -0.95982 Alpha occ. eigenvalues -- -0.92135 -0.86909 -0.82578 -0.78480 -0.73856 Alpha occ. eigenvalues -- -0.64606 -0.62506 -0.61506 -0.60248 -0.57051 Alpha occ. eigenvalues -- -0.54068 -0.53296 -0.52505 -0.51731 -0.50639 Alpha occ. eigenvalues -- -0.48340 -0.47235 -0.46161 -0.44526 -0.40341 Alpha occ. eigenvalues -- -0.37490 -0.36906 -0.34441 -0.30525 Alpha virt. eigenvalues -- -0.05880 -0.02464 0.00666 0.01702 0.01993 Alpha virt. eigenvalues -- 0.03606 0.07638 0.12027 0.12642 0.13267 Alpha virt. eigenvalues -- 0.14369 0.14818 0.15772 0.16640 0.16956 Alpha virt. eigenvalues -- 0.17389 0.17443 0.18163 0.18416 0.18772 Alpha virt. eigenvalues -- 0.19517 0.19802 0.20170 0.20740 0.21322 Alpha virt. eigenvalues -- 0.21461 0.21499 0.22678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15594 -1.12014 -1.05337 -1.00048 -0.95982 1 1 C 1S 0.29423 0.35785 -0.14104 -0.18671 -0.05364 2 1PX -0.07204 0.02931 0.18829 0.03715 -0.01099 3 1PY 0.02990 0.04206 -0.08133 0.20910 0.02413 4 1PZ -0.01698 -0.03813 -0.07233 -0.04623 -0.00534 5 2 C 1S 0.20686 0.35667 -0.05113 0.38839 0.01935 6 1PX -0.05203 -0.01522 0.16517 0.02326 0.03404 7 1PY -0.04795 -0.06106 -0.04407 0.16605 0.01373 8 1PZ 0.01482 -0.00113 -0.07838 -0.06206 -0.02300 9 3 C 1S 0.09079 0.24896 0.28791 0.34233 0.10024 10 1PX -0.03349 -0.05069 0.06544 -0.06752 0.01342 11 1PY -0.02543 -0.06827 -0.13285 0.04100 -0.00889 12 1PZ 0.02311 0.04355 -0.01571 0.03685 -0.00695 13 4 C 1S 0.06755 0.21512 0.42259 0.08258 0.06751 14 1PX -0.03164 -0.07641 -0.07966 -0.02096 -0.00380 15 1PY 0.00369 0.01101 -0.01137 0.14712 0.04611 16 1PZ 0.01920 0.04823 0.05645 -0.01183 -0.00547 17 5 C 1S 0.07468 0.21519 0.39969 -0.24006 -0.05534 18 1PX -0.03081 -0.05683 -0.02930 0.09431 0.03317 19 1PY 0.02658 0.06847 0.09533 0.04851 0.02525 20 1PZ 0.01363 0.02471 0.00432 -0.06989 -0.02685 21 6 C 1S 0.13369 0.25359 0.22335 -0.37926 -0.10185 22 1PX -0.02931 0.00912 0.14218 -0.00592 -0.00849 23 1PY 0.05822 0.09282 0.01132 -0.00552 0.00023 24 1PZ -0.00112 -0.02435 -0.08846 0.00806 0.00274 25 7 C 1S 0.27590 0.17429 -0.30565 -0.21060 -0.01940 26 1PX 0.02651 0.08628 -0.03890 -0.04093 -0.01911 27 1PY 0.01891 0.01901 -0.03379 0.05845 -0.00607 28 1PZ -0.10933 -0.04510 0.05620 0.02972 -0.00049 29 8 C 1S 0.11834 0.18188 -0.15828 0.36471 -0.00756 30 1PX 0.00804 0.04199 0.01670 0.09545 0.01764 31 1PY -0.06818 -0.09137 0.05278 -0.07836 0.00304 32 1PZ 0.00083 -0.00647 -0.01928 -0.03478 -0.00580 33 9 H 1S 0.02517 0.07488 0.08818 0.15886 0.04483 34 10 H 1S 0.01552 0.05905 0.14718 0.03211 0.03022 35 11 H 1S 0.01741 0.05879 0.13823 -0.09717 -0.02377 36 12 H 1S 0.04620 0.07622 0.05756 -0.16879 -0.04431 37 13 H 1S 0.09841 0.05115 -0.10544 -0.10945 -0.00186 38 14 H 1S 0.03175 0.05661 -0.04425 0.15596 0.00137 39 15 S 1S 0.55932 -0.11384 -0.13340 -0.02428 -0.05409 40 1PX -0.10195 0.23348 -0.13358 -0.03953 0.05369 41 1PY -0.12239 0.07590 -0.02233 0.06821 -0.12417 42 1PZ 0.04281 0.10821 -0.13057 -0.06526 0.03801 43 1D 0 -0.00914 0.01458 -0.01496 -0.00920 -0.00484 44 1D+1 0.03391 -0.00645 -0.00631 -0.00066 -0.01800 45 1D-1 0.00015 -0.00725 0.00706 0.00718 0.00622 46 1D+2 0.02144 -0.00564 0.00189 0.00518 -0.02882 47 1D-2 0.01806 -0.01818 0.00880 0.00834 0.02253 48 16 O 1S 0.30842 -0.33648 0.21361 0.17604 -0.66966 49 1PX 0.16697 -0.12537 0.04192 0.02228 -0.03036 50 1PY -0.09449 0.09078 -0.05279 -0.00760 -0.08842 51 1PZ 0.09437 -0.06812 0.01955 0.00702 -0.00096 52 17 O 1S 0.38042 -0.33120 0.16240 -0.02522 0.68082 53 1PX 0.07761 -0.02008 -0.02203 -0.02766 0.05921 54 1PY 0.21078 -0.16665 0.06780 0.03089 -0.06466 55 1PZ 0.01186 0.01710 -0.02881 -0.02304 0.03700 56 18 H 1S 0.05754 0.06879 -0.08835 0.11951 -0.01289 57 19 H 1S 0.09810 0.06800 -0.12987 -0.05626 -0.01080 6 7 8 9 10 O O O O O Eigenvalues -- -0.92135 -0.86909 -0.82578 -0.78480 -0.73856 1 1 C 1S -0.04946 -0.30827 -0.02192 -0.23742 0.19613 2 1PX -0.17521 -0.11626 0.09426 -0.04123 0.03312 3 1PY 0.01418 0.06307 0.01826 -0.27751 -0.20256 4 1PZ 0.07359 0.01073 -0.18894 0.06465 -0.01376 5 2 C 1S -0.22278 -0.12210 0.06113 -0.16386 -0.22675 6 1PX 0.09567 -0.16024 0.04985 0.14988 -0.16893 7 1PY -0.09720 0.20076 -0.09988 0.24996 -0.00278 8 1PZ -0.04645 0.03457 -0.07293 -0.14698 0.09573 9 3 C 1S 0.25094 -0.22479 0.04888 0.30373 -0.11272 10 1PX 0.17309 0.06084 -0.07414 0.05248 0.23264 11 1PY -0.11723 -0.02368 0.01636 0.17237 -0.13093 12 1PZ -0.09497 -0.04584 0.03389 -0.06614 -0.14047 13 4 C 1S 0.37364 0.17783 -0.13347 -0.13190 0.24729 14 1PX 0.01724 0.06919 -0.05456 -0.04023 0.11573 15 1PY 0.13863 -0.22525 0.04392 0.22726 0.10658 16 1PZ -0.03563 -0.00960 0.02289 -0.01333 -0.09936 17 5 C 1S -0.14025 0.37799 -0.05882 -0.08827 -0.24564 18 1PX 0.14755 0.11385 -0.07966 -0.16638 -0.01007 19 1PY 0.12678 -0.02686 -0.01882 -0.13241 0.15166 20 1PZ -0.12132 -0.07320 0.04724 0.13233 -0.02416 21 6 C 1S -0.32165 -0.10832 0.05477 0.28687 0.13728 22 1PX -0.06452 0.19350 0.00167 -0.02548 -0.23849 23 1PY 0.02214 -0.12696 0.02302 -0.18984 0.10233 24 1PZ 0.03040 -0.11644 -0.03416 0.04774 0.13045 25 7 C 1S 0.28788 0.02008 -0.37426 0.14141 -0.22370 26 1PX -0.04074 -0.12383 -0.04855 -0.12520 0.14907 27 1PY -0.00358 0.06197 0.02345 -0.10545 -0.03732 28 1PZ -0.01498 -0.00088 -0.18372 0.08515 -0.14420 29 8 C 1S -0.31572 0.32598 -0.18158 0.15510 0.27040 30 1PX -0.05420 -0.06085 0.01052 0.01535 -0.15084 31 1PY 0.04110 0.03903 -0.05269 0.15507 0.15736 32 1PZ 0.00639 0.02045 -0.04739 -0.05143 0.05740 33 9 H 1S 0.10407 -0.09036 0.00798 0.25132 -0.04552 34 10 H 1S 0.18532 0.11752 -0.09430 -0.07638 0.20328 35 11 H 1S -0.06214 0.22498 -0.04881 -0.04538 -0.18671 36 12 H 1S -0.13637 -0.04749 0.00175 0.24310 0.08654 37 13 H 1S 0.13275 0.00168 -0.20947 0.16269 -0.14578 38 14 H 1S -0.13451 0.15567 -0.09538 0.16552 0.17458 39 15 S 1S 0.19443 0.28354 0.53476 0.08304 0.02825 40 1PX 0.01697 -0.00571 0.00699 -0.07620 0.03087 41 1PY -0.02113 0.04082 -0.01682 -0.02405 0.01321 42 1PZ 0.09454 0.05322 -0.04982 0.02341 -0.05388 43 1D 0 0.01706 0.00521 -0.01314 0.00580 -0.01213 44 1D+1 0.00716 -0.00272 -0.00105 -0.00819 0.00338 45 1D-1 -0.01013 0.00144 0.00109 -0.00452 0.00283 46 1D+2 0.00178 -0.00945 0.00219 -0.01396 0.00089 47 1D-2 -0.01271 0.00529 0.00064 0.00027 -0.00240 48 16 O 1S -0.05159 -0.18943 -0.31443 -0.08332 -0.00782 49 1PX 0.01349 0.05506 0.15481 0.04147 0.01468 50 1PY 0.05826 0.05570 0.09827 0.03295 -0.00052 51 1PZ 0.00785 0.02476 0.04630 0.02391 -0.00783 52 17 O 1S -0.23515 -0.12584 -0.27187 -0.08612 0.00543 53 1PX 0.04677 0.07263 0.17761 0.05563 0.00606 54 1PY -0.00235 0.00672 0.05727 0.02120 0.00061 55 1PZ 0.03476 0.04077 0.05860 0.03630 -0.01643 56 18 H 1S -0.11509 0.19128 -0.11972 0.06758 0.21908 57 19 H 1S 0.12124 0.05184 -0.23281 0.07266 -0.18400 11 12 13 14 15 O O O O O Eigenvalues -- -0.64606 -0.62506 -0.61506 -0.60248 -0.57051 1 1 C 1S -0.06978 -0.05059 -0.01676 -0.16897 0.17677 2 1PX 0.23105 -0.05774 0.09048 0.15811 0.20667 3 1PY -0.02196 0.24524 0.14775 0.03605 0.03854 4 1PZ -0.05584 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36 12 H 1S 0.84612 37 13 H 1S 0.00000 0.81989 38 14 H 1S 0.00000 0.00000 0.83088 39 15 S 1S 0.00000 0.00000 0.00000 1.94984 40 1PX 0.00000 0.00000 0.00000 0.00000 0.93894 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 0.94693 42 1PZ 0.00000 1.20892 43 1D 0 0.00000 0.00000 0.04086 44 1D+1 0.00000 0.00000 0.00000 0.07789 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.01977 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 0.11589 47 1D-2 0.00000 0.06816 48 16 O 1S 0.00000 0.00000 1.95726 49 1PX 0.00000 0.00000 0.00000 1.45621 50 1PY 0.00000 0.00000 0.00000 0.00000 1.09000 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 1.81686 52 17 O 1S 0.00000 1.95880 53 1PX 0.00000 0.00000 1.44382 54 1PY 0.00000 0.00000 0.00000 1.03339 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.84599 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 0.83183 57 19 H 1S 0.00000 0.82459 Gross orbital populations: 1 1 1 C 1S 1.09379 2 1PX 0.94775 3 1PY 0.98745 4 1PZ 1.04947 5 2 C 1S 1.08695 6 1PX 0.92629 7 1PY 0.93325 8 1PZ 0.93353 9 3 C 1S 1.11190 10 1PX 1.00546 11 1PY 1.05854 12 1PZ 1.02636 13 4 C 1S 1.10812 14 1PX 1.03266 15 1PY 0.96756 16 1PZ 0.99196 17 5 C 1S 1.10715 18 1PX 1.01521 19 1PY 1.03793 20 1PZ 1.00340 21 6 C 1S 1.10599 22 1PX 0.99109 23 1PY 1.02870 24 1PZ 1.00041 25 7 C 1S 1.12495 26 1PX 1.02328 27 1PY 1.17769 28 1PZ 1.00633 29 8 C 1S 1.12373 30 1PX 1.10306 31 1PY 1.08285 32 1PZ 1.14625 33 9 H 1S 0.84010 34 10 H 1S 0.85182 35 11 H 1S 0.84611 36 12 H 1S 0.84612 37 13 H 1S 0.81989 38 14 H 1S 0.83088 39 15 S 1S 1.94984 40 1PX 0.93894 41 1PY 0.94693 42 1PZ 1.20892 43 1D 0 0.04086 44 1D+1 0.07789 45 1D-1 0.01977 46 1D+2 0.11589 47 1D-2 0.06816 48 16 O 1S 1.95726 49 1PX 1.45621 50 1PY 1.09000 51 1PZ 1.81686 52 17 O 1S 1.95880 53 1PX 1.44382 54 1PY 1.03339 55 1PZ 1.84599 56 18 H 1S 0.83183 57 19 H 1S 0.82459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.078463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.880032 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202257 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100305 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163696 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126184 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.332258 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.455898 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840096 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851819 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846112 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846118 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.819891 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.830884 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 5.367221 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.320343 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.282004 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831834 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824585 Mulliken charges: 1 1 C -0.078463 2 C 0.119968 3 C -0.202257 4 C -0.100305 5 C -0.163696 6 C -0.126184 7 C -0.332258 8 C -0.455898 9 H 0.159904 10 H 0.148181 11 H 0.153888 12 H 0.153882 13 H 0.180109 14 H 0.169116 15 S 0.632779 16 O -0.320343 17 O -0.282004 18 H 0.168166 19 H 0.175415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078463 2 C 0.119968 3 C -0.042353 4 C 0.047875 5 C -0.009807 6 C 0.027698 7 C 0.023266 8 C -0.118617 15 S 0.632779 16 O -0.320343 17 O -0.282004 APT charges: 1 1 C -0.198457 2 C 0.108962 3 C -0.244904 4 C -0.058258 5 C -0.280222 6 C -0.054008 7 C -0.087873 8 C -0.518554 9 H 0.189270 10 H 0.185233 11 H 0.196991 12 H 0.163738 13 H 0.187924 14 H 0.222073 15 S 0.789653 16 O -0.377452 17 O -0.484338 18 H 0.144520 19 H 0.115636 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.198457 2 C 0.108962 3 C -0.055634 4 C 0.126975 5 C -0.083230 6 C 0.109730 7 C 0.215688 8 C -0.151961 15 S 0.789653 16 O -0.377452 17 O -0.484338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7415 Y= 0.5462 Z= 1.9617 Tot= 4.2598 N-N= 3.377554647277D+02 E-N=-6.036905335760D+02 KE=-3.399499819754D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.155940 -0.954978 2 O -1.120141 -1.022012 3 O -1.053372 -1.015008 4 O -1.000475 -0.993524 5 O -0.959820 -0.740212 6 O -0.921348 -0.891685 7 O -0.869089 -0.836468 8 O -0.825779 -0.715287 9 O -0.784802 -0.768567 10 O -0.738559 -0.736450 11 O -0.646063 -0.621535 12 O -0.625059 -0.558975 13 O -0.615057 -0.484892 14 O -0.602484 -0.558592 15 O -0.570514 -0.488289 16 O -0.540683 -0.525654 17 O -0.532957 -0.474073 18 O -0.525046 -0.510709 19 O -0.517308 -0.407628 20 O -0.506393 -0.477889 21 O -0.483396 -0.394038 22 O -0.472352 -0.409157 23 O -0.461608 -0.422839 24 O -0.445258 -0.441328 25 O -0.403414 -0.389953 26 O -0.374895 -0.329543 27 O -0.369062 -0.347917 28 O -0.344411 -0.187261 29 O -0.305248 -0.293035 30 V -0.058804 -0.240692 31 V -0.024637 -0.173768 32 V 0.006661 -0.233712 33 V 0.017024 -0.187529 34 V 0.019929 -0.209078 35 V 0.036064 -0.068016 36 V 0.076377 -0.238349 37 V 0.120269 -0.204098 38 V 0.126423 -0.184390 39 V 0.132673 -0.127177 40 V 0.143694 -0.240240 41 V 0.148180 -0.208789 42 V 0.157721 -0.192397 43 V 0.166401 -0.146072 44 V 0.169556 -0.138921 45 V 0.173886 -0.134821 46 V 0.174433 -0.188463 47 V 0.181632 -0.201663 48 V 0.184156 -0.173149 49 V 0.187719 -0.171301 50 V 0.195171 -0.241366 51 V 0.198022 -0.244097 52 V 0.201698 -0.238439 53 V 0.207403 -0.242592 54 V 0.213219 -0.226393 55 V 0.214608 -0.221766 56 V 0.214993 -0.216292 57 V 0.226776 -0.254346 Total kinetic energy from orbitals=-3.399499819754D+01 Exact polarizability: 185.633 15.785 137.362 0.254 2.580 65.519 Approx polarizability: 143.668 1.507 111.802 5.601 -1.648 56.864 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 --- -173.0276 -1.0141 -0.6135 -0.0098 0.2637 1.1614 Low frequencies --- 1.6013 49.1027 84.7469 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 236.2007659 23.0755252 44.3782934 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 -- -173.0276 49.1027 84.7469 Red. masses -- 4.8609 10.6593 6.2649 Frc consts -- 0.0857 0.0151 0.0265 IR Inten -- 2.9508 20.6087 2.4421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.10 -0.09 0.02 -0.16 0.02 -0.03 -0.12 2 6 0.04 0.08 0.00 0.03 0.01 -0.04 0.03 -0.01 -0.08 3 6 0.07 0.01 0.01 0.11 -0.02 0.09 0.17 0.04 0.11 4 6 0.01 -0.01 0.00 0.09 -0.04 0.13 0.24 0.07 0.19 5 6 -0.07 -0.01 -0.02 -0.02 -0.04 0.05 0.16 0.04 0.04 6 6 -0.10 0.03 -0.10 -0.11 0.00 -0.08 0.04 -0.01 -0.14 7 6 0.04 0.07 0.08 -0.16 0.08 -0.17 0.07 -0.05 -0.06 8 6 0.31 0.20 0.14 0.05 0.04 -0.07 0.03 -0.02 -0.13 9 1 0.13 0.00 0.03 0.20 -0.02 0.15 0.21 0.07 0.20 10 1 0.01 -0.06 0.01 0.16 -0.06 0.24 0.36 0.12 0.37 11 1 -0.08 -0.02 0.00 -0.03 -0.05 0.10 0.19 0.05 0.06 12 1 -0.16 0.04 -0.12 -0.19 0.01 -0.13 -0.03 -0.05 -0.27 13 1 0.08 0.08 0.17 -0.17 0.08 -0.17 0.10 -0.05 -0.03 14 1 0.57 0.29 0.38 0.13 0.04 -0.03 0.09 0.00 -0.08 15 16 -0.10 -0.05 0.07 0.01 0.08 -0.08 -0.10 -0.07 -0.02 16 8 -0.01 -0.15 -0.13 -0.24 -0.09 0.53 -0.13 0.06 0.03 17 8 0.02 -0.11 -0.03 0.29 -0.13 -0.19 -0.30 0.05 0.16 18 1 0.05 0.11 -0.10 0.03 0.07 -0.10 -0.09 -0.04 -0.24 19 1 0.06 0.12 0.02 -0.03 0.04 -0.09 0.09 -0.04 -0.06 4 5 6 A A A Frequencies -- 129.1903 179.5336 195.0901 Red. masses -- 4.3585 7.1944 7.1352 Frc consts -- 0.0429 0.1366 0.1600 IR Inten -- 5.3689 14.3799 17.2223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.02 -0.05 -0.02 0.05 0.08 0.11 2 6 0.01 0.01 0.05 0.03 -0.04 0.05 0.08 0.07 0.14 3 6 0.09 0.04 0.19 -0.04 -0.02 -0.05 0.07 0.06 0.12 4 6 0.00 0.01 0.05 0.00 -0.01 -0.03 -0.11 0.01 -0.12 5 6 -0.17 -0.03 -0.19 0.09 0.00 0.07 -0.12 0.02 -0.10 6 6 -0.14 -0.02 -0.14 0.06 -0.03 0.03 0.03 0.07 0.13 7 6 0.00 0.07 0.04 -0.07 -0.03 -0.18 -0.08 0.10 -0.08 8 6 -0.12 -0.04 -0.12 0.09 -0.03 0.26 0.10 0.08 0.09 9 1 0.23 0.07 0.38 -0.12 -0.03 -0.14 0.16 0.07 0.24 10 1 0.05 0.02 0.13 -0.05 0.00 -0.10 -0.21 -0.04 -0.27 11 1 -0.30 -0.07 -0.39 0.16 0.03 0.15 -0.21 -0.01 -0.23 12 1 -0.23 -0.04 -0.27 0.09 -0.03 0.05 0.11 0.10 0.27 13 1 -0.06 0.09 0.03 -0.20 -0.04 -0.34 -0.07 0.12 -0.01 14 1 -0.17 -0.09 -0.22 0.07 0.04 0.37 0.21 0.12 0.19 15 16 0.06 0.04 -0.02 -0.03 0.17 -0.19 0.11 -0.22 -0.19 16 8 0.09 -0.10 -0.07 -0.10 -0.17 -0.07 -0.03 0.06 0.14 17 8 0.09 -0.03 0.20 0.03 0.00 0.35 -0.20 -0.03 0.02 18 1 -0.12 0.02 -0.13 0.18 -0.11 0.37 -0.05 0.03 -0.05 19 1 0.03 0.09 0.03 -0.11 -0.09 -0.13 -0.23 0.17 -0.20 7 8 9 A A A Frequencies -- 250.4468 341.6172 377.8960 Red. masses -- 5.9027 2.9553 2.9702 Frc consts -- 0.2181 0.2032 0.2499 IR Inten -- 7.6888 1.5612 4.1921 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.04 0.20 0.11 0.02 0.10 -0.09 -0.09 -0.15 2 6 0.11 0.00 0.09 0.03 -0.01 -0.02 0.02 -0.08 -0.02 3 6 0.15 -0.01 0.14 -0.02 -0.01 -0.08 0.09 0.02 0.10 4 6 0.00 -0.04 -0.11 0.06 -0.01 0.08 -0.02 0.01 -0.13 5 6 -0.02 -0.03 -0.11 -0.01 -0.03 -0.02 0.06 0.03 -0.01 6 6 0.16 0.04 0.16 -0.03 -0.02 -0.04 0.08 -0.02 0.04 7 6 0.09 -0.08 0.00 0.15 0.19 0.09 -0.08 0.21 -0.03 8 6 0.02 -0.03 -0.12 -0.07 -0.09 0.14 -0.05 -0.13 0.04 9 1 0.25 0.02 0.29 -0.08 -0.04 -0.18 0.18 0.08 0.31 10 1 -0.08 -0.06 -0.23 0.15 0.00 0.21 -0.11 0.00 -0.26 11 1 -0.14 -0.08 -0.26 -0.09 -0.05 -0.13 0.17 0.06 0.13 12 1 0.25 0.07 0.30 -0.14 -0.04 -0.18 0.25 -0.01 0.22 13 1 0.11 -0.13 -0.11 0.09 0.31 0.29 -0.17 0.35 0.22 14 1 -0.01 -0.11 -0.27 -0.29 -0.04 0.15 -0.07 -0.07 0.15 15 16 -0.17 0.10 0.02 -0.02 -0.01 -0.06 -0.03 0.00 0.05 16 8 -0.19 -0.09 -0.07 -0.09 -0.03 -0.01 0.03 0.01 -0.03 17 8 0.02 -0.01 -0.12 -0.02 -0.01 -0.09 0.00 -0.01 -0.01 18 1 -0.02 0.04 -0.18 0.09 -0.21 0.33 -0.06 -0.19 0.05 19 1 -0.10 -0.13 0.00 0.14 0.39 -0.13 0.22 0.35 -0.09 10 11 12 A A A Frequencies -- 410.9681 430.1503 445.7308 Red. masses -- 2.9056 3.5641 2.7287 Frc consts -- 0.2891 0.3885 0.3194 IR Inten -- 2.1315 13.3929 5.6496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 0.10 0.01 0.01 -0.15 0.04 0.06 0.07 2 6 -0.06 -0.12 0.11 -0.04 0.12 0.00 0.16 0.03 0.16 3 6 -0.12 0.00 0.04 0.02 0.02 0.11 0.06 0.00 -0.01 4 6 -0.03 0.09 -0.02 -0.17 -0.07 -0.03 -0.01 -0.02 -0.10 5 6 0.06 0.06 0.01 0.04 -0.09 0.12 0.07 0.05 0.14 6 6 0.02 -0.09 -0.06 -0.03 -0.07 -0.02 -0.12 0.03 -0.15 7 6 0.03 0.05 0.14 0.26 -0.07 0.10 -0.05 0.02 -0.04 8 6 0.12 0.02 -0.11 -0.12 0.06 0.01 -0.02 -0.06 -0.03 9 1 -0.26 0.05 0.00 0.18 -0.01 0.18 -0.06 -0.03 -0.19 10 1 -0.08 0.16 -0.10 -0.30 -0.10 -0.25 -0.22 -0.11 -0.41 11 1 0.16 0.12 0.01 0.22 -0.02 0.34 0.17 0.06 0.36 12 1 0.05 -0.17 -0.20 -0.09 0.00 0.06 -0.32 -0.03 -0.45 13 1 -0.16 0.18 0.23 0.28 -0.07 0.08 -0.03 -0.01 -0.08 14 1 0.44 -0.09 -0.18 -0.03 0.16 0.20 -0.18 -0.13 -0.19 15 16 0.02 0.02 -0.06 0.03 0.02 -0.07 -0.01 -0.01 0.03 16 8 -0.06 0.00 0.01 -0.05 0.00 0.01 0.01 -0.01 0.00 17 8 0.02 0.03 -0.01 0.02 0.04 0.00 -0.03 -0.02 -0.01 18 1 -0.07 0.26 -0.35 -0.35 -0.08 -0.18 0.03 -0.04 0.02 19 1 0.09 0.23 -0.04 0.24 -0.03 0.04 -0.09 -0.04 0.02 13 14 15 A A A Frequencies -- 518.4179 562.9028 610.2068 Red. masses -- 5.6618 6.2184 2.8104 Frc consts -- 0.8965 1.1609 0.6165 IR Inten -- 19.2619 0.2711 9.3417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 0.03 0.17 -0.09 -0.07 -0.02 0.00 0.03 2 6 0.08 -0.13 -0.16 0.12 -0.04 -0.02 -0.07 -0.03 -0.07 3 6 0.17 0.11 -0.09 0.02 0.29 -0.08 0.00 -0.02 0.06 4 6 0.07 0.07 -0.09 -0.22 0.13 0.14 -0.02 -0.01 -0.04 5 6 -0.16 0.21 0.08 -0.17 0.05 0.09 0.02 0.02 0.02 6 6 -0.14 0.06 0.08 -0.10 -0.28 0.13 -0.01 0.01 -0.03 7 6 0.03 -0.14 0.26 0.10 0.02 -0.22 0.05 -0.02 0.07 8 6 0.07 -0.20 0.00 0.11 -0.06 -0.05 0.04 0.05 0.02 9 1 0.19 0.17 0.10 0.01 0.26 -0.12 0.16 0.04 0.33 10 1 0.09 -0.15 -0.05 -0.19 -0.04 0.16 0.00 0.03 -0.02 11 1 -0.14 0.17 0.21 -0.02 0.19 -0.09 0.10 0.03 0.16 12 1 0.00 0.03 0.13 -0.12 -0.26 0.11 0.02 0.01 -0.01 13 1 0.07 -0.22 0.09 0.09 0.04 -0.14 0.02 -0.01 0.03 14 1 -0.01 -0.08 0.18 0.04 -0.15 -0.23 -0.24 -0.12 -0.36 15 16 0.04 0.00 -0.07 -0.03 0.01 0.04 -0.04 0.07 -0.06 16 8 -0.07 -0.01 0.00 0.05 0.00 0.00 0.17 0.00 0.08 17 8 0.03 0.05 0.01 -0.02 -0.04 -0.01 -0.12 -0.16 -0.04 18 1 0.05 -0.40 0.03 0.24 0.06 0.05 0.51 0.22 0.45 19 1 -0.18 -0.18 0.20 0.24 0.00 -0.14 -0.01 0.02 0.00 16 17 18 A A A Frequencies -- 612.5587 664.0449 721.1885 Red. masses -- 1.8033 3.3669 7.4616 Frc consts -- 0.3987 0.8747 2.2865 IR Inten -- 21.2251 3.6057 55.4873 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 -0.15 -0.01 -0.21 0.04 -0.01 0.05 2 6 0.02 -0.01 0.01 0.17 0.06 0.25 -0.03 0.00 -0.09 3 6 0.01 0.00 -0.03 -0.03 -0.01 -0.05 0.02 0.02 -0.02 4 6 0.03 0.00 0.01 0.05 0.01 0.07 -0.01 0.00 -0.01 5 6 -0.01 0.01 0.00 -0.05 -0.01 -0.06 0.02 -0.02 0.00 6 6 0.00 0.00 0.02 0.03 0.03 0.05 0.01 -0.04 -0.01 7 6 0.02 0.00 0.00 0.04 -0.02 0.09 -0.07 0.05 0.00 8 6 -0.04 -0.05 -0.01 -0.02 -0.03 -0.02 -0.03 0.01 -0.01 9 1 -0.09 -0.03 -0.18 -0.28 -0.09 -0.45 0.10 0.03 0.07 10 1 0.00 -0.03 -0.03 0.07 0.01 0.09 0.00 -0.01 0.01 11 1 -0.07 -0.01 -0.08 -0.13 -0.04 -0.15 0.05 0.00 0.00 12 1 -0.03 -0.01 -0.04 0.21 0.10 0.35 -0.03 -0.05 -0.08 13 1 -0.01 0.00 -0.03 0.00 -0.02 0.03 -0.32 0.00 -0.34 14 1 0.32 0.16 0.46 -0.19 -0.18 -0.33 0.23 0.17 0.34 15 16 -0.05 0.05 -0.02 0.01 0.04 -0.03 0.23 0.14 0.10 16 8 0.14 0.04 0.06 0.01 -0.04 0.01 -0.09 -0.30 0.00 17 8 -0.04 -0.10 0.00 -0.08 -0.04 -0.03 -0.34 0.01 -0.16 18 1 -0.53 -0.26 -0.45 0.04 0.09 0.01 -0.19 -0.03 -0.16 19 1 -0.04 0.01 -0.03 0.24 -0.04 0.15 0.14 -0.18 0.31 19 20 21 A A A Frequencies -- 801.7268 816.0622 851.7197 Red. masses -- 1.2694 4.9006 1.1828 Frc consts -- 0.4807 1.9228 0.5055 IR Inten -- 60.5895 2.1414 43.0747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.03 0.08 -0.04 -0.07 -0.01 -0.01 -0.01 2 6 -0.02 0.00 -0.05 -0.10 -0.01 0.04 0.01 0.02 0.02 3 6 0.05 0.03 0.05 -0.04 -0.22 0.09 0.01 0.00 -0.01 4 6 0.01 0.01 0.05 0.25 0.00 -0.15 0.02 0.00 -0.02 5 6 0.05 -0.01 0.05 -0.16 0.27 0.08 -0.01 0.01 -0.01 6 6 0.05 0.00 0.05 -0.11 -0.07 0.11 -0.01 -0.05 0.00 7 6 -0.02 -0.02 0.02 0.13 0.01 -0.15 -0.02 -0.06 -0.03 8 6 0.00 0.02 -0.01 -0.07 0.07 0.04 -0.01 0.02 0.00 9 1 -0.15 -0.03 -0.27 -0.23 -0.13 0.08 0.00 -0.01 -0.03 10 1 -0.32 -0.08 -0.46 0.13 -0.08 -0.28 0.06 -0.01 0.04 11 1 -0.30 -0.10 -0.51 -0.35 0.13 -0.01 0.07 0.03 0.07 12 1 -0.20 -0.07 -0.32 -0.09 -0.13 -0.04 0.05 -0.05 0.04 13 1 0.03 0.00 0.11 0.11 0.03 -0.09 0.40 -0.01 0.49 14 1 -0.07 0.04 0.01 0.09 -0.01 -0.05 -0.04 0.02 -0.02 15 16 0.00 0.01 0.00 0.01 -0.01 0.02 0.02 0.03 0.02 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.03 0.01 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 18 1 0.12 -0.02 0.12 -0.05 0.28 0.00 -0.04 0.01 -0.02 19 1 -0.05 0.04 -0.04 0.43 0.00 -0.03 -0.51 0.26 -0.48 22 23 24 A A A Frequencies -- 854.2426 891.0599 946.3216 Red. masses -- 2.8559 1.4194 1.4663 Frc consts -- 1.2279 0.6640 0.7737 IR Inten -- 0.7431 0.7969 8.5278 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.07 -0.02 0.00 -0.04 -0.01 0.02 -0.02 2 6 -0.01 -0.15 -0.01 0.03 0.02 0.05 -0.01 0.00 0.01 3 6 -0.12 -0.04 0.09 -0.05 -0.01 -0.10 0.00 0.00 -0.03 4 6 -0.09 0.00 0.06 -0.03 -0.01 -0.06 0.04 0.02 -0.01 5 6 0.00 0.00 0.01 0.04 0.01 0.06 0.03 -0.01 0.02 6 6 -0.01 0.21 -0.02 0.05 0.02 0.08 -0.01 -0.10 -0.01 7 6 0.08 0.04 -0.09 0.00 -0.01 0.00 0.00 0.14 0.05 8 6 0.05 -0.17 -0.01 -0.01 -0.01 0.02 -0.02 0.00 0.04 9 1 -0.19 0.01 0.13 0.35 0.09 0.49 0.06 0.03 0.10 10 1 -0.13 0.14 -0.01 0.20 0.03 0.29 -0.03 -0.01 -0.11 11 1 -0.14 -0.08 0.01 -0.19 -0.06 -0.28 0.01 0.02 -0.18 12 1 -0.14 0.27 0.01 -0.31 -0.08 -0.45 0.11 -0.08 0.11 13 1 0.57 -0.13 0.05 0.02 0.01 0.07 0.40 -0.23 -0.36 14 1 0.45 -0.22 0.02 0.01 -0.06 -0.08 0.06 -0.11 -0.12 15 16 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.12 0.06 -0.02 -0.10 0.05 -0.10 -0.08 0.17 -0.07 19 1 -0.09 -0.03 -0.06 0.04 0.02 -0.02 -0.55 -0.27 0.27 25 26 27 A A A Frequencies -- 954.6910 963.4234 983.6519 Red. masses -- 1.4611 1.5320 1.6550 Frc consts -- 0.7846 0.8378 0.9435 IR Inten -- 2.5151 10.7913 0.0701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 -0.02 0.00 -0.01 -0.05 -0.01 -0.03 -0.02 0.00 -0.01 3 6 0.00 0.03 -0.09 0.10 0.06 0.00 0.07 0.03 0.07 4 6 0.04 0.00 0.06 0.01 -0.01 -0.02 -0.08 -0.02 -0.13 5 6 0.03 0.00 0.05 -0.04 -0.04 -0.06 0.07 0.01 0.11 6 6 -0.05 0.03 -0.09 0.04 0.03 0.06 -0.04 -0.01 -0.07 7 6 0.00 -0.05 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 8 6 -0.02 -0.01 0.08 -0.07 -0.02 0.11 -0.03 0.00 0.00 9 1 0.26 0.06 0.23 -0.07 -0.01 -0.31 -0.19 -0.05 -0.34 10 1 -0.20 -0.15 -0.30 0.07 -0.13 0.07 0.35 0.05 0.52 11 1 -0.21 -0.10 -0.21 0.16 0.00 0.30 -0.28 -0.09 -0.41 12 1 0.24 0.13 0.41 -0.22 -0.02 -0.28 0.16 0.05 0.25 13 1 -0.18 0.09 0.11 -0.02 0.01 0.03 -0.03 0.01 0.00 14 1 0.11 -0.20 -0.22 0.32 -0.29 -0.27 0.13 -0.02 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.18 0.27 -0.17 -0.12 0.54 -0.12 0.06 0.14 0.05 19 1 0.15 0.12 -0.13 0.06 0.00 0.02 0.01 0.01 -0.01 28 29 30 A A A Frequencies -- 1002.5242 1078.0695 1099.2529 Red. masses -- 1.3550 1.2467 1.7943 Frc consts -- 0.8024 0.8537 1.2774 IR Inten -- 62.8618 1.1084 2.8085 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.04 0.01 0.04 0.00 2 6 0.02 0.02 0.05 0.00 -0.01 0.00 -0.02 -0.03 0.02 3 6 0.01 0.02 -0.05 0.01 0.00 -0.01 0.00 0.07 -0.02 4 6 0.03 0.00 0.01 0.00 -0.01 0.00 0.11 0.09 -0.09 5 6 0.00 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.17 0.02 6 6 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.04 -0.05 0.03 7 6 -0.02 -0.01 0.02 -0.11 0.01 -0.02 -0.01 -0.01 0.00 8 6 -0.12 -0.02 -0.09 0.01 0.02 0.01 0.01 0.01 -0.01 9 1 0.14 0.02 0.10 0.03 -0.01 -0.02 -0.44 0.34 0.25 10 1 -0.03 -0.08 -0.07 0.00 -0.03 0.01 0.09 0.26 -0.10 11 1 0.02 0.00 0.01 0.03 0.03 -0.03 -0.10 -0.25 0.11 12 1 0.03 -0.01 0.03 0.09 -0.04 0.01 -0.48 0.23 0.29 13 1 0.03 -0.01 0.08 0.56 -0.08 0.46 0.00 0.02 0.08 14 1 0.54 0.17 0.43 -0.07 0.02 -0.02 -0.06 0.04 0.02 15 16 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 16 8 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 -0.04 0.01 0.00 0.01 0.00 18 1 0.43 0.29 0.38 -0.06 -0.03 -0.05 0.01 -0.05 0.01 19 1 0.03 -0.01 0.03 0.49 -0.19 0.38 0.09 -0.01 0.03 31 32 33 A A A Frequencies -- 1124.9807 1161.0264 1193.1280 Red. masses -- 10.2311 1.4011 1.0579 Frc consts -- 7.6289 1.1127 0.8873 IR Inten -- 68.8331 7.4576 1.6707 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.05 0.02 0.09 -0.01 0.00 -0.04 0.01 2 6 0.03 0.01 -0.04 0.05 0.04 -0.06 0.03 0.03 -0.02 3 6 -0.03 -0.03 0.03 -0.03 -0.07 0.03 -0.01 0.02 0.01 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 5 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 6 6 -0.01 0.00 0.01 -0.03 -0.07 0.03 -0.02 0.00 0.01 7 6 0.03 -0.03 0.03 -0.04 -0.04 0.03 0.00 0.01 0.00 8 6 0.01 -0.01 0.01 -0.01 -0.04 0.02 -0.01 0.00 0.00 9 1 -0.03 -0.03 0.01 0.23 -0.21 -0.12 0.23 -0.12 -0.13 10 1 -0.02 0.22 -0.03 -0.04 0.55 -0.07 -0.04 0.64 -0.09 11 1 -0.01 0.00 0.01 0.37 0.33 -0.30 -0.41 -0.36 0.33 12 1 -0.14 0.08 0.07 -0.29 0.12 0.18 0.22 -0.16 -0.12 13 1 -0.34 0.08 -0.10 -0.14 0.06 0.12 0.03 -0.01 0.00 14 1 0.03 -0.03 -0.03 0.16 -0.12 -0.07 0.03 -0.02 -0.01 15 16 0.16 0.07 0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.31 0.37 -0.19 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.01 -0.51 0.08 0.00 0.02 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 -0.07 -0.01 0.06 -0.02 0.00 0.04 0.00 19 1 -0.34 0.13 -0.24 0.05 0.01 0.02 -0.01 -0.02 0.02 34 35 36 A A A Frequencies -- 1265.0329 1288.9440 1322.7399 Red. masses -- 1.3652 1.1680 1.2959 Frc consts -- 1.2872 1.1433 1.3359 IR Inten -- 1.0495 30.4768 41.4559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.02 0.07 0.00 -0.05 -0.02 -0.06 0.01 2 6 -0.08 -0.05 0.07 0.01 0.02 -0.01 0.01 -0.04 0.01 3 6 0.01 0.03 -0.02 -0.04 0.00 0.03 0.06 -0.01 -0.04 4 6 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.05 0.02 5 6 0.01 0.02 -0.01 0.01 0.05 -0.02 -0.02 0.00 0.01 6 6 0.01 0.03 -0.01 0.03 -0.03 -0.02 -0.02 0.06 0.01 7 6 0.03 0.03 -0.02 0.01 0.00 0.00 0.06 0.01 -0.05 8 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 0.56 -0.29 -0.32 0.01 -0.03 0.00 -0.14 0.10 0.07 10 1 0.02 -0.03 0.00 0.01 -0.22 0.03 -0.04 0.32 -0.03 11 1 -0.03 -0.01 0.02 -0.20 -0.14 0.16 0.16 0.15 -0.13 12 1 -0.49 0.33 0.26 -0.14 0.09 0.08 0.02 0.02 -0.02 13 1 0.13 -0.05 -0.08 -0.30 0.31 0.46 -0.10 0.16 0.20 14 1 -0.11 0.07 0.04 0.10 -0.07 -0.07 -0.40 0.25 0.27 15 16 0.00 0.00 0.00 -0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 -0.09 0.03 0.00 -0.11 0.02 -0.02 0.51 -0.13 19 1 -0.02 -0.02 0.00 -0.35 -0.40 0.32 -0.18 -0.25 0.16 37 38 39 A A A Frequencies -- 1337.2905 1378.4086 1439.8854 Red. masses -- 1.6008 2.0050 5.9697 Frc consts -- 1.6867 2.2445 7.2922 IR Inten -- 17.8918 3.1388 27.7814 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.03 -0.05 0.12 0.01 0.25 0.29 -0.21 2 6 0.07 0.00 -0.05 -0.01 -0.01 0.00 -0.25 -0.28 0.21 3 6 -0.04 -0.02 0.03 -0.10 0.02 0.07 0.13 0.04 -0.10 4 6 -0.03 -0.01 0.02 0.05 0.15 -0.06 -0.01 -0.08 0.02 5 6 0.03 0.09 -0.04 0.00 -0.11 0.02 -0.04 0.04 0.02 6 6 0.05 -0.06 -0.02 -0.03 -0.02 0.02 0.01 -0.04 -0.01 7 6 -0.09 -0.01 0.09 0.03 -0.02 -0.04 -0.11 -0.04 0.13 8 6 0.02 -0.04 0.00 0.05 -0.09 -0.01 0.04 0.05 -0.03 9 1 -0.08 0.00 0.05 0.41 -0.26 -0.22 0.22 -0.06 -0.12 10 1 -0.02 -0.18 0.04 0.07 -0.38 0.02 -0.03 0.34 -0.04 11 1 -0.25 -0.17 0.20 0.04 -0.06 -0.02 -0.04 0.03 0.02 12 1 -0.29 0.17 0.16 0.29 -0.22 -0.15 0.32 -0.19 -0.16 13 1 0.08 -0.17 -0.17 -0.09 0.09 0.09 -0.23 0.03 0.03 14 1 -0.33 0.19 0.24 -0.29 0.13 0.21 -0.27 0.14 0.12 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.52 -0.17 0.03 0.35 -0.12 -0.04 -0.12 -0.02 19 1 0.09 0.21 -0.12 0.03 -0.05 0.02 -0.06 0.14 -0.05 40 41 42 A A A Frequencies -- 1470.9794 1616.6818 1657.1134 Red. masses -- 6.6571 9.6015 9.7953 Frc consts -- 8.4869 14.7855 15.8479 IR Inten -- 12.8880 8.4630 15.3645 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.31 -0.17 0.11 -0.11 -0.02 0.04 -0.04 -0.01 2 6 0.10 0.02 -0.06 -0.24 0.36 0.06 -0.33 0.40 0.10 3 6 -0.13 0.07 0.08 0.18 -0.22 -0.07 -0.08 0.24 0.02 4 6 0.10 0.05 -0.08 -0.06 0.23 0.00 0.12 -0.34 -0.02 5 6 -0.07 -0.16 0.08 -0.34 -0.09 0.24 0.21 0.10 -0.16 6 6 -0.18 0.26 0.07 0.31 0.03 -0.21 -0.21 -0.01 0.14 7 6 -0.15 0.01 0.17 -0.08 0.02 0.03 -0.01 0.00 0.00 8 6 -0.02 0.07 0.01 0.15 -0.27 -0.04 0.23 -0.35 -0.06 9 1 0.13 -0.06 -0.08 -0.13 -0.03 0.09 -0.05 0.17 -0.01 10 1 0.09 -0.13 -0.03 -0.09 0.22 0.01 0.12 -0.04 -0.08 11 1 0.35 0.26 -0.27 -0.12 0.12 0.06 0.13 -0.01 -0.08 12 1 0.25 -0.06 -0.15 0.03 0.17 -0.05 -0.05 -0.10 0.04 13 1 0.02 -0.15 -0.07 0.06 -0.05 0.00 0.02 -0.01 -0.01 14 1 0.04 0.03 -0.04 -0.04 -0.13 0.06 -0.08 -0.15 0.11 15 16 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.02 -0.03 0.19 0.05 -0.03 0.23 -0.01 -0.11 19 1 -0.22 0.08 0.00 0.01 0.02 0.05 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1725.3630 2688.3992 2720.1609 Red. masses -- 9.6163 1.0925 1.0950 Frc consts -- 16.8663 4.6523 4.7738 IR Inten -- 8.8288 64.3253 47.8665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.09 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 0.36 0.13 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.22 -0.40 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.32 -0.01 0.21 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.34 -0.06 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 -0.01 -0.09 -0.02 0.00 0.00 0.00 8 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.05 -0.03 0.07 9 1 0.12 0.12 -0.10 0.00 0.00 0.00 -0.02 -0.07 0.03 10 1 0.13 0.21 -0.12 0.00 0.00 0.00 0.02 0.00 -0.01 11 1 0.07 0.24 -0.09 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.02 0.17 -0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 13 1 0.00 0.01 0.00 0.26 0.57 -0.26 -0.01 -0.03 0.01 14 1 0.01 0.02 0.00 0.00 0.02 -0.01 0.09 0.57 -0.32 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 0.01 -0.02 0.02 0.00 -0.02 0.52 -0.15 -0.51 19 1 0.02 0.01 0.01 -0.16 0.49 0.50 0.01 -0.01 -0.02 46 47 48 A A A Frequencies -- 2743.7378 2747.6397 2752.2310 Red. masses -- 1.0698 1.0687 1.0522 Frc consts -- 4.7448 4.7536 4.6959 IR Inten -- 44.9790 35.7676 165.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 -0.01 0.01 0.03 -0.01 0.00 0.01 0.00 4 6 -0.04 0.00 0.02 -0.03 0.01 0.02 0.00 0.00 0.00 5 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 6 6 0.02 0.03 -0.02 -0.02 -0.04 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.14 -0.39 0.16 -0.12 -0.33 0.13 -0.06 -0.16 0.06 10 1 0.50 -0.01 -0.33 0.41 -0.01 -0.27 0.05 0.00 -0.03 11 1 -0.24 0.36 0.09 0.14 -0.21 -0.05 0.17 -0.26 -0.07 12 1 -0.16 -0.41 0.18 0.24 0.61 -0.27 0.01 0.02 -0.01 13 1 0.01 0.01 0.00 -0.05 -0.12 0.04 0.24 0.59 -0.22 14 1 0.00 -0.03 0.02 0.00 -0.02 0.01 0.01 0.05 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.01 0.03 -0.02 0.01 0.02 -0.04 0.01 0.04 19 1 0.01 -0.03 -0.03 -0.03 0.12 0.11 0.12 -0.46 -0.42 49 50 51 A A A Frequencies -- 2754.6800 2763.2916 2784.0577 Red. masses -- 1.0715 1.0789 1.0534 Frc consts -- 4.7907 4.8537 4.8105 IR Inten -- 213.3442 180.3431 266.3824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.05 0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 4 6 -0.03 0.00 0.02 -0.03 0.00 0.02 0.00 0.00 0.00 5 6 0.02 -0.03 -0.01 -0.03 0.04 0.01 0.00 0.00 0.00 6 6 -0.01 -0.02 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 -0.01 9 1 0.21 0.60 -0.24 0.12 0.34 -0.14 0.03 0.07 -0.03 10 1 0.34 -0.01 -0.22 0.39 -0.01 -0.26 0.05 0.00 -0.03 11 1 -0.24 0.36 0.09 0.35 -0.53 -0.14 0.01 -0.02 -0.01 12 1 0.11 0.27 -0.12 -0.13 -0.34 0.15 -0.01 -0.03 0.01 13 1 0.07 0.17 -0.07 -0.05 -0.11 0.04 -0.02 -0.05 0.02 14 1 0.00 0.00 0.00 -0.01 -0.05 0.04 0.13 0.62 -0.38 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 0.04 -0.01 -0.04 0.06 -0.01 -0.06 -0.46 0.09 0.46 19 1 0.03 -0.12 -0.11 -0.02 0.08 0.07 -0.01 0.04 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 974.068162394.722712746.21125 X 0.99961 -0.00966 -0.02603 Y 0.00928 0.99985 -0.01452 Z 0.02616 0.01427 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08892 0.03617 0.03154 Rotational constants (GHZ): 1.85279 0.75363 0.65717 1 imaginary frequencies ignored. Zero-point vibrational energy 345495.3 (Joules/Mol) 82.57537 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.65 121.93 185.88 258.31 280.69 (Kelvin) 360.34 491.51 543.71 591.29 618.89 641.31 745.89 809.89 877.95 881.33 955.41 1037.63 1153.50 1174.13 1225.43 1229.06 1282.03 1361.54 1373.59 1386.15 1415.25 1442.41 1551.10 1581.58 1618.59 1670.46 1716.64 1820.10 1854.50 1903.13 1924.06 1983.22 2071.67 2116.41 2326.04 2384.21 2482.41 3868.00 3913.70 3947.62 3953.24 3959.84 3963.37 3975.76 4005.63 Zero-point correction= 0.131592 (Hartree/Particle) Thermal correction to Energy= 0.141563 Thermal correction to Enthalpy= 0.142507 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.273759 Sum of electronic and thermal Energies= 0.283730 Sum of electronic and thermal Enthalpies= 0.284674 Sum of electronic and thermal Free Energies= 0.237795 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.832 37.921 98.665 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.239 Vibrational 87.055 31.959 27.161 Vibration 1 0.595 1.978 4.853 Vibration 2 0.601 1.960 3.778 Vibration 3 0.612 1.924 2.958 Vibration 4 0.629 1.867 2.333 Vibration 5 0.636 1.847 2.179 Vibration 6 0.663 1.762 1.727 Vibration 7 0.721 1.592 1.205 Vibration 8 0.748 1.517 1.048 Vibration 9 0.775 1.446 0.923 Vibration 10 0.791 1.405 0.858 Vibration 11 0.805 1.370 0.809 Vibration 12 0.873 1.209 0.614 Vibration 13 0.919 1.112 0.518 Vibration 14 0.969 1.010 0.432 Vibration 15 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.103276D-43 -43.985999 -101.281506 Total V=0 0.348412D+17 16.542093 38.089576 Vib (Bot) 0.133153D-57 -57.875649 -133.263607 Vib (Bot) 1 0.421038D+01 0.624321 1.437553 Vib (Bot) 2 0.242826D+01 0.385296 0.887176 Vib (Bot) 3 0.157834D+01 0.198201 0.456376 Vib (Bot) 4 0.111892D+01 0.048798 0.112360 Vib (Bot) 5 0.102397D+01 0.010285 0.023682 Vib (Bot) 6 0.779129D+00 -0.108390 -0.249578 Vib (Bot) 7 0.542991D+00 -0.265208 -0.610663 Vib (Bot) 8 0.479156D+00 -0.319523 -0.735729 Vib (Bot) 9 0.430189D+00 -0.366341 -0.843530 Vib (Bot) 10 0.405017D+00 -0.392526 -0.903825 Vib (Bot) 11 0.386063D+00 -0.413342 -0.951755 Vib (Bot) 12 0.311810D+00 -0.506110 -1.165361 Vib (Bot) 13 0.275328D+00 -0.560150 -1.289793 Vib (Bot) 14 0.242131D+00 -0.615949 -1.418275 Vib (Bot) 15 0.240610D+00 -0.618686 -1.424576 Vib (V=0) 0.449203D+03 2.652443 6.107476 Vib (V=0) 1 0.473996D+01 0.675775 1.556030 Vib (V=0) 2 0.297921D+01 0.474100 1.091657 Vib (V=0) 3 0.215565D+01 0.333578 0.768091 Vib (V=0) 4 0.172555D+01 0.236928 0.545546 Vib (V=0) 5 0.163952D+01 0.214717 0.494403 Vib (V=0) 6 0.142577D+01 0.154048 0.354709 Vib (V=0) 7 0.123813D+01 0.092767 0.213604 Vib (V=0) 8 0.119252D+01 0.076467 0.176073 Vib (V=0) 9 0.115959D+01 0.064306 0.148069 Vib (V=0) 10 0.114346D+01 0.058220 0.134058 Vib (V=0) 11 0.113170D+01 0.053731 0.123721 Vib (V=0) 12 0.108926D+01 0.037131 0.085497 Vib (V=0) 13 0.107079D+01 0.029706 0.068400 Vib (V=0) 14 0.105554D+01 0.023476 0.054055 Vib (V=0) 15 0.105488D+01 0.023204 0.053428 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.906016D+06 5.957136 13.716812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004047 0.000003087 0.000004216 2 6 -0.000007541 0.000001522 -0.000000579 3 6 0.000002438 -0.000005210 0.000000093 4 6 -0.000000451 0.000000099 -0.000000665 5 6 -0.000001715 -0.000000012 -0.000000211 6 6 -0.000002256 0.000002786 -0.000002926 7 6 -0.000001114 -0.000002978 -0.000006382 8 6 0.000001302 0.000002738 -0.000000877 9 1 0.000000858 -0.000000093 0.000001208 10 1 -0.000000216 -0.000000095 -0.000000145 11 1 -0.000000206 -0.000000011 -0.000000336 12 1 0.000001366 0.000000100 0.000001686 13 1 0.000001679 -0.000000402 0.000002654 14 1 0.000001041 0.000000732 0.000000785 15 16 0.000013848 0.000005786 -0.000002530 16 8 0.000002706 -0.000011079 -0.000000378 17 8 -0.000006761 0.000006893 0.000001992 18 1 -0.000001852 -0.000002315 -0.000000420 19 1 0.000000921 -0.000001547 0.000002814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013848 RMS 0.000003556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010583 RMS 0.000002258 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 --- -0.01580 0.00134 0.00514 0.00659 0.00713 Eigenvalues --- 0.00890 0.01066 0.01493 0.01712 0.01899 Eigenvalues --- 0.01998 0.02081 0.02546 0.02706 0.02740 Eigenvalues --- 0.02832 0.03132 0.03241 0.04189 0.04674 Eigenvalues --- 0.08032 0.08516 0.09478 0.09915 0.10352 Eigenvalues --- 0.10913 0.11023 0.11030 0.11826 0.12145 Eigenvalues --- 0.13966 0.14875 0.17163 0.20865 0.23955 Eigenvalues --- 0.25562 0.26008 0.26540 0.26734 0.27082 Eigenvalues --- 0.27876 0.27994 0.28975 0.35864 0.38896 Eigenvalues --- 0.41430 0.44964 0.62771 0.67270 0.70852 Eigenvalues --- 1.02870 Eigenvectors required to have negative eigenvalues: R7 D27 D23 A9 D12 1 -0.32681 0.30606 0.27541 -0.26458 -0.24736 D32 D25 D20 D21 D11 1 -0.24079 0.21819 -0.21028 -0.20101 -0.18624 Angle between quadratic step and forces= 72.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008442 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76944 0.00000 0.00000 -0.00001 -0.00001 2.76943 R2 2.73180 0.00000 0.00000 -0.00001 -0.00001 2.73179 R3 2.73203 0.00000 0.00000 0.00002 0.00002 2.73205 R4 4.04084 -0.00001 0.00000 -0.00014 -0.00014 4.04070 R5 2.76037 0.00000 0.00000 0.00000 0.00000 2.76037 R6 2.58086 0.00000 0.00000 0.00001 0.00001 2.58087 R7 4.74190 0.00000 0.00000 -0.00012 -0.00012 4.74177 R8 2.55998 0.00000 0.00000 0.00000 0.00000 2.55998 R9 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R10 2.73697 0.00000 0.00000 -0.00001 -0.00001 2.73697 R11 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R12 2.56500 0.00000 0.00000 0.00000 0.00000 2.56500 R13 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R14 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R15 2.06806 0.00000 0.00000 0.00000 0.00000 2.06806 R16 3.64474 0.00000 0.00000 -0.00006 -0.00006 3.64469 R17 2.06535 0.00000 0.00000 0.00001 0.00001 2.06535 R18 2.04277 0.00000 0.00000 0.00000 0.00000 2.04277 R19 2.03601 0.00000 0.00000 0.00000 0.00000 2.03602 R20 3.26855 0.00000 0.00000 0.00001 0.00001 3.26855 R21 3.29680 0.00000 0.00000 0.00002 0.00002 3.29682 A1 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A2 2.05242 0.00000 0.00000 0.00000 0.00000 2.05242 A3 2.14447 0.00000 0.00000 -0.00001 -0.00001 2.14446 A4 2.12653 0.00000 0.00000 -0.00006 -0.00006 2.12647 A5 2.03849 0.00000 0.00000 -0.00002 -0.00002 2.03848 A6 2.09638 0.00000 0.00000 -0.00001 -0.00001 2.09637 A7 2.13745 0.00000 0.00000 0.00002 0.00002 2.13747 A8 2.27068 0.00000 0.00000 0.00002 0.00002 2.27069 A9 1.34834 0.00000 0.00000 -0.00001 -0.00001 1.34833 A10 2.11778 0.00000 0.00000 0.00002 0.00002 2.11779 A11 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 A12 2.12313 0.00000 0.00000 -0.00001 -0.00001 2.12312 A13 2.11340 0.00000 0.00000 0.00000 0.00000 2.11340 A14 2.11879 0.00000 0.00000 0.00000 0.00000 2.11879 A15 2.05099 0.00000 0.00000 0.00000 0.00000 2.05100 A16 2.10376 0.00000 0.00000 -0.00001 -0.00001 2.10375 A17 2.05694 0.00000 0.00000 0.00001 0.00001 2.05695 A18 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A19 2.10595 0.00000 0.00000 0.00001 0.00001 2.10595 A20 2.05481 0.00000 0.00000 0.00000 0.00000 2.05481 A21 2.12240 0.00000 0.00000 -0.00001 -0.00001 2.12239 A22 2.08231 0.00000 0.00000 -0.00001 -0.00001 2.08230 A23 2.10598 0.00000 0.00000 -0.00001 -0.00001 2.10597 A24 1.97955 0.00000 0.00000 0.00004 0.00004 1.97959 A25 1.91819 0.00000 0.00000 -0.00004 -0.00004 1.91815 A26 1.95630 0.00000 0.00000 0.00009 0.00009 1.95638 A27 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A28 2.20133 0.00000 0.00000 -0.00001 -0.00001 2.20132 A29 1.94783 0.00000 0.00000 0.00001 0.00001 1.94783 A30 2.04436 0.00001 0.00000 -0.00005 -0.00005 2.04431 A31 1.16558 0.00000 0.00000 0.00004 0.00004 1.16562 A32 2.75558 0.00001 0.00000 0.00010 0.00010 2.75568 A33 2.61817 0.00001 0.00000 -0.00001 -0.00001 2.61816 A34 2.28942 0.00000 0.00000 -0.00019 -0.00019 2.28923 A35 1.74099 0.00000 0.00000 -0.00010 -0.00010 1.74089 A36 0.86326 -0.00001 0.00000 -0.00002 -0.00002 0.86324 A37 2.90762 -0.00001 0.00000 -0.00007 -0.00007 2.90755 A38 3.08522 0.00000 0.00000 -0.00018 -0.00018 3.08505 D1 0.04003 0.00000 0.00000 -0.00009 -0.00009 0.03994 D2 3.02769 0.00000 0.00000 -0.00010 -0.00010 3.02759 D3 -3.09635 0.00000 0.00000 -0.00004 -0.00004 -3.09640 D4 -0.10869 0.00000 0.00000 -0.00005 -0.00005 -0.10874 D5 -0.02024 0.00000 0.00000 -0.00003 -0.00003 -0.02027 D6 3.11286 0.00000 0.00000 -0.00005 -0.00005 3.11281 D7 3.11585 0.00000 0.00000 -0.00008 -0.00008 3.11577 D8 -0.03424 0.00000 0.00000 -0.00010 -0.00010 -0.03434 D9 1.81402 0.00000 0.00000 -0.00007 -0.00007 1.81395 D10 -1.33607 0.00000 0.00000 -0.00009 -0.00009 -1.33615 D11 3.10967 0.00000 0.00000 0.00003 0.00003 3.10970 D12 -0.69727 0.00000 0.00000 -0.00007 -0.00007 -0.69734 D13 -0.02652 0.00000 0.00000 0.00008 0.00008 -0.02644 D14 2.44972 0.00000 0.00000 -0.00002 -0.00002 2.44970 D15 0.70132 0.00000 0.00000 0.00009 0.00009 0.70140 D16 -0.03845 0.00000 0.00000 0.00015 0.00015 -0.03830 D17 3.12351 0.00000 0.00000 0.00015 0.00015 3.12366 D18 -3.02219 0.00000 0.00000 0.00016 0.00016 -3.02203 D19 0.13977 0.00000 0.00000 0.00016 0.00016 0.13993 D20 -1.25623 0.00000 0.00000 0.00018 0.00018 -1.25606 D21 1.90573 0.00000 0.00000 0.00017 0.00017 1.90590 D22 -2.88265 0.00000 0.00000 -0.00002 -0.00002 -2.88267 D23 0.42916 0.00000 0.00000 0.00001 0.00001 0.42917 D24 0.09601 0.00000 0.00000 -0.00003 -0.00003 0.09598 D25 -2.87536 0.00000 0.00000 0.00000 0.00000 -2.87536 D26 -2.16775 0.00000 0.00000 -0.00005 -0.00005 -2.16780 D27 1.14407 0.00000 0.00000 -0.00002 -0.00002 1.14404 D28 2.37711 0.00000 0.00000 -0.00003 -0.00003 2.37708 D29 -1.32456 0.00000 0.00000 -0.00036 -0.00036 -1.32492 D30 1.19024 0.00000 0.00000 0.00011 0.00011 1.19035 D31 -1.77781 0.00000 0.00000 -0.00001 -0.00001 -1.77782 D32 0.80371 0.00000 0.00000 -0.00034 -0.00034 0.80337 D33 -2.96468 0.00000 0.00000 0.00013 0.00013 -2.96455 D34 0.01612 0.00000 0.00000 -0.00009 -0.00009 0.01603 D35 -3.12377 0.00000 0.00000 -0.00006 -0.00006 -3.12382 D36 3.13640 0.00000 0.00000 -0.00009 -0.00009 3.13631 D37 -0.00349 0.00000 0.00000 -0.00005 -0.00005 -0.00355 D38 0.00596 0.00000 0.00000 -0.00004 -0.00004 0.00593 D39 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D40 -3.13726 0.00000 0.00000 -0.00007 -0.00007 -3.13734 D41 0.00769 0.00000 0.00000 -0.00004 -0.00004 0.00765 D42 -0.00356 0.00000 0.00000 0.00010 0.00010 -0.00346 D43 -3.13632 0.00000 0.00000 0.00012 0.00012 -3.13620 D44 3.13454 0.00000 0.00000 0.00006 0.00006 3.13461 D45 0.00178 0.00000 0.00000 0.00008 0.00008 0.00186 D46 -2.58664 0.00000 0.00000 0.00002 0.00002 -2.58662 D47 0.82390 0.00000 0.00000 0.00005 0.00005 0.82395 D48 0.06537 0.00001 0.00000 0.00005 0.00005 0.06542 D49 1.51171 0.00000 0.00000 -0.00004 -0.00004 1.51167 D50 -1.36093 -0.00001 0.00000 -0.00001 -0.00001 -1.36094 D51 -2.11946 0.00001 0.00000 -0.00001 -0.00001 -2.11947 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.996099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4655 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4456 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4457 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1383 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4607 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3657 -DE/DX = 0.0 ! ! R7 R(2,15) 2.5093 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3547 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4483 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0888 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0903 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0944 -DE/DX = 0.0 ! ! R16 R(7,15) 1.9287 -DE/DX = 0.0 ! ! R17 R(7,19) 1.0929 -DE/DX = 0.0 ! ! R18 R(8,14) 1.081 -DE/DX = 0.0 ! ! R19 R(8,18) 1.0774 -DE/DX = 0.0 ! ! R20 R(15,16) 1.7296 -DE/DX = 0.0 ! ! R21 R(15,17) 1.7446 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5354 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.5949 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.869 -DE/DX = 0.0 ! ! A4 A(6,1,15) 121.8411 -DE/DX = 0.0 ! ! A5 A(1,2,3) 116.7971 -DE/DX = 0.0 ! ! A6 A(1,2,8) 120.1137 -DE/DX = 0.0 ! ! A7 A(3,2,8) 122.467 -DE/DX = 0.0 ! ! A8 A(3,2,15) 130.1002 -DE/DX = 0.0 ! ! A9 A(8,2,15) 77.2542 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3396 -DE/DX = 0.0 ! ! A11 A(2,3,9) 117.0036 -DE/DX = 0.0 ! ! A12 A(4,3,9) 121.6462 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.089 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.3976 -DE/DX = 0.0 ! ! A15 A(5,4,10) 117.5133 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5365 -DE/DX = 0.0 ! ! A17 A(4,5,11) 117.854 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.6092 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.6618 -DE/DX = 0.0 ! ! A20 A(1,6,12) 117.7318 -DE/DX = 0.0 ! ! A21 A(5,6,12) 121.6045 -DE/DX = 0.0 ! ! A22 A(1,7,13) 119.3073 -DE/DX = 0.0 ! ! A23 A(1,7,19) 120.6639 -DE/DX = 0.0 ! ! A24 A(13,7,15) 113.42 -DE/DX = 0.0 ! ! A25 A(13,7,19) 109.904 -DE/DX = 0.0 ! ! A26 A(15,7,19) 112.0875 -DE/DX = 0.0 ! ! A27 A(2,8,14) 121.6568 -DE/DX = 0.0 ! ! A28 A(2,8,18) 126.1272 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.6023 -DE/DX = 0.0 ! ! A30 A(1,15,17) 117.1333 -DE/DX = 0.0 ! ! A31 A(2,15,7) 66.783 -DE/DX = 0.0 ! ! A32 A(2,15,16) 157.8832 -DE/DX = 0.0 ! ! A33 A(2,15,17) 150.01 -DE/DX = 0.0 ! ! A34 A(7,15,16) 131.1741 -DE/DX = 0.0 ! ! A35 A(7,15,17) 99.7512 -DE/DX = 0.0 ! ! A36 A(16,15,17) 49.461 -DE/DX = 0.0 ! ! A37 L(1,15,16,17,-1) 166.5944 -DE/DX = 0.0 ! ! A38 L(1,15,16,17,-2) 176.7703 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 2.2934 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 173.4738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -177.4079 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -6.2275 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.1597 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 178.3535 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5251 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -1.9617 -DE/DX = 0.0 ! ! D9 D(15,1,6,5) 103.9358 -DE/DX = 0.0 ! ! D10 D(15,1,6,12) -76.551 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 178.171 -DE/DX = 0.0 ! ! D12 D(2,1,7,19) -39.9506 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -1.5196 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 140.3588 -DE/DX = 0.0 ! ! D15 D(6,1,15,17) 40.1825 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -2.2031 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 178.964 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -173.1588 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 8.0083 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -71.9769 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 109.1902 -DE/DX = 0.0 ! ! D22 D(1,2,8,14) -165.1638 -DE/DX = 0.0 ! ! D23 D(1,2,8,18) 24.5893 -DE/DX = 0.0 ! ! D24 D(3,2,8,14) 5.501 -DE/DX = 0.0 ! ! D25 D(3,2,8,18) -164.7459 -DE/DX = 0.0 ! ! D26 D(15,2,8,14) -124.2029 -DE/DX = 0.0 ! ! D27 D(15,2,8,18) 65.5502 -DE/DX = 0.0 ! ! D28 D(3,2,15,7) 136.1981 -DE/DX = 0.0 ! ! D29 D(3,2,15,16) -75.8917 -DE/DX = 0.0 ! ! D30 D(3,2,15,17) 68.1955 -DE/DX = 0.0 ! ! D31 D(8,2,15,7) -101.861 -DE/DX = 0.0 ! ! D32 D(8,2,15,16) 46.0492 -DE/DX = 0.0 ! ! D33 D(8,2,15,17) -169.8637 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.9239 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -178.9787 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 179.7024 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -0.2002 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 0.3418 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -179.4656 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -179.752 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 0.4407 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -0.204 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) -179.698 -DE/DX = 0.0 ! ! D44 D(11,5,6,1) 179.596 -DE/DX = 0.0 ! ! D45 D(11,5,6,12) 0.102 -DE/DX = 0.0 ! ! D46 D(13,7,15,2) -148.2038 -DE/DX = 0.0 ! ! D47 D(13,7,15,16) 47.2061 -DE/DX = 0.0 ! ! D48 D(13,7,15,17) 3.7455 -DE/DX = 0.0 ! ! D49 D(19,7,15,2) 86.6146 -DE/DX = 0.0 ! ! D50 D(19,7,15,16) -77.9755 -DE/DX = 0.0 ! ! 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. 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 Sun Mar 18 21:27:58 2018.