Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5828. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_REACTANTSOPT_EXO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------- EX3_REACTANTSOPT_EXO -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.78466 1.60767 0. C -0.51165 1.04904 0.12177 C 0.60798 1.87368 0.32624 C 0.43392 3.27009 0.3862 C -0.84696 3.82323 0.26019 C -1.9553 2.99474 0.07547 H 2.00294 0.23159 0.14601 H -2.64836 0.96179 -0.15287 H -0.38825 -0.03088 0.06599 C 1.9509 1.27244 0.516 C 1.63991 4.15339 0.5351 H -0.97929 4.90376 0.30431 H -2.95001 3.4272 -0.01525 H 2.06703 4.12096 1.55591 S 3.86503 2.22968 -0.70255 O 3.52684 3.73243 -0.03409 O 5.30102 1.95897 -0.599 H 2.18333 1.19913 1.60191 H 1.44748 5.20955 0.25789 Add virtual bond connecting atoms O16 and C11 Dist= 3.81D+00. The following ModRedundant input section has been read: B 10 15 F B 11 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3996 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1059 estimate D2E/DX2 ! ! R14 R(10,15) 2.4627 Frozen ! ! R15 R(10,18) 1.1129 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,16) 2.0154 Frozen ! ! R18 R(11,19) 1.1088 estimate D2E/DX2 ! ! R19 R(15,16) 1.6791 estimate D2E/DX2 ! ! R20 R(15,17) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2153 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8806 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.904 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2983 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.746 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9538 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.304 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.127 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.545 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0414 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2055 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7147 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2308 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9347 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8344 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9002 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0466 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0524 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4107 estimate D2E/DX2 ! ! A20 A(3,10,18) 109.9096 estimate D2E/DX2 ! ! A21 A(7,10,18) 104.7512 estimate D2E/DX2 ! ! A22 A(4,11,14) 112.5753 estimate D2E/DX2 ! ! A23 A(4,11,16) 126.9286 estimate D2E/DX2 ! ! A24 A(4,11,19) 113.3267 estimate D2E/DX2 ! ! A25 A(14,11,16) 83.862 estimate D2E/DX2 ! ! A26 A(14,11,19) 108.9903 estimate D2E/DX2 ! ! A27 A(16,11,19) 106.9091 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.5524 estimate D2E/DX2 ! ! A29 A(11,16,15) 119.2052 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2485 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7495 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6651 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.164 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6222 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7165 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4643 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.197 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9724 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2525 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5277 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2475 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8344 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9287 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3828 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8541 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.2757 estimate D2E/DX2 ! ! D18 D(2,3,10,18) -96.9745 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -162.5217 estimate D2E/DX2 ! ! D20 D(4,3,10,18) 81.228 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0267 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.8459 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 177.7556 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -2.117 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -73.8055 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 25.8442 estimate D2E/DX2 ! ! D27 D(3,4,11,19) 161.9267 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 108.4469 estimate D2E/DX2 ! ! D29 D(5,4,11,16) -151.9034 estimate D2E/DX2 ! ! D30 D(5,4,11,19) -15.8209 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7585 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 179.5803 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.1143 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.547 estimate D2E/DX2 ! ! D35 D(4,11,16,15) -2.4086 estimate D2E/DX2 ! ! D36 D(14,11,16,15) 111.306 estimate D2E/DX2 ! ! D37 D(19,11,16,15) -140.6721 estimate D2E/DX2 ! ! D38 D(17,15,16,11) -160.0337 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784661 1.607670 0.000000 2 6 0 -0.511655 1.049037 0.121770 3 6 0 0.607976 1.873681 0.326244 4 6 0 0.433915 3.270092 0.386199 5 6 0 -0.846957 3.823229 0.260192 6 6 0 -1.955303 2.994745 0.075471 7 1 0 2.002938 0.231592 0.146013 8 1 0 -2.648356 0.961791 -0.152873 9 1 0 -0.388252 -0.030875 0.065992 10 6 0 1.950901 1.272438 0.515997 11 6 0 1.639913 4.153391 0.535095 12 1 0 -0.979290 4.903764 0.304312 13 1 0 -2.950013 3.427203 -0.015251 14 1 0 2.067026 4.120961 1.555905 15 16 0 3.865031 2.229682 -0.702549 16 8 0 3.526845 3.732430 -0.034091 17 8 0 5.301016 1.958970 -0.599003 18 1 0 2.183325 1.199134 1.601906 19 1 0 1.447479 5.209553 0.257887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395508 0.000000 3 C 2.429384 1.405497 0.000000 4 C 2.799085 2.428397 1.408494 0.000000 5 C 2.419853 2.797808 2.433502 1.400882 0.000000 6 C 1.399568 2.423230 2.808927 2.425022 1.396044 7 H 4.032470 2.644236 2.162142 3.428120 4.586371 8 H 1.089265 2.156045 3.415376 3.888348 3.406389 9 H 2.153867 1.088370 2.165072 3.416852 3.886160 10 C 3.785902 2.503898 1.483559 2.511716 3.794731 11 C 4.300550 3.799618 2.511093 1.502271 2.523708 12 H 3.406679 3.887277 3.420716 2.161652 1.089502 13 H 2.160782 3.408818 3.897350 3.411278 2.157672 14 H 4.855200 4.259467 2.948077 2.181569 3.202938 15 S 5.727084 4.607473 3.434175 3.747050 5.066467 16 O 5.720827 4.851224 3.479164 3.155410 4.384631 17 O 7.119623 5.927448 4.784139 5.135985 6.481609 18 H 4.298595 3.078352 2.136364 2.971068 4.227136 19 H 4.846318 4.600720 3.440564 2.192096 2.680734 6 7 8 9 10 6 C 0.000000 7 H 4.827801 0.000000 8 H 2.159946 4.717739 0.000000 9 H 3.407362 2.406882 2.478176 0.000000 10 C 4.291717 1.105874 4.658010 2.715284 0.000000 11 C 3.805167 3.957737 5.389700 4.673499 2.897752 12 H 2.156229 5.545082 4.305107 4.975619 4.670906 13 H 1.088439 5.896580 2.487608 4.304361 5.379981 14 H 4.431611 4.137523 5.927487 5.048363 3.034630 15 S 5.921733 2.860037 6.658371 4.877621 2.462735 16 O 5.532642 3.822381 6.769317 5.431433 2.972837 17 O 7.360836 3.796868 8.024084 6.063784 3.596918 18 H 4.762611 1.757356 5.145942 3.238049 1.112921 19 H 4.064182 5.010104 5.915071 5.555971 3.977553 11 12 13 14 15 11 C 0.000000 12 H 2.734327 0.000000 13 H 4.679493 2.483164 0.000000 14 H 1.107037 3.385160 5.302878 0.000000 15 S 3.191170 5.624227 6.953507 3.451141 0.000000 16 O 2.015364 4.668168 6.484073 2.193197 1.679124 17 O 4.416485 6.995001 8.400950 4.447081 1.464944 18 H 3.187635 5.040850 5.825002 2.924502 3.033262 19 H 1.108762 2.446399 4.752821 1.803808 3.955581 16 17 18 19 16 O 0.000000 17 O 2.571376 0.000000 18 H 3.301382 3.891189 0.000000 19 H 2.567275 5.113736 4.293171 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.233257 -0.985454 -0.268292 2 6 0 -1.973926 -1.497711 0.046545 3 6 0 -0.894710 -0.629539 0.285271 4 6 0 -1.093061 0.761170 0.183089 5 6 0 -2.359670 1.267343 -0.136226 6 6 0 -3.429788 0.397606 -0.353808 7 1 0 0.533559 -2.246724 0.425331 8 1 0 -4.066178 -1.664373 -0.446646 9 1 0 -1.830636 -2.574430 0.115051 10 6 0 0.427218 -1.175659 0.679234 11 6 0 0.077306 1.684239 0.370177 12 1 0 -2.510564 2.343296 -0.217287 13 1 0 -4.414244 0.794291 -0.595025 14 1 0 0.390135 1.764644 1.429046 15 16 0 2.450539 -0.298569 -0.417100 16 8 0 2.020819 1.254803 0.053894 17 8 0 3.869979 -0.522267 -0.132122 18 1 0 0.539953 -1.134166 1.785652 19 1 0 -0.097706 2.702307 -0.032638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059468 0.5197406 0.4447507 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -6.109969582389 -1.862237835692 -0.506998669285 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 -3.730179979953 -2.830263403968 0.087957917854 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.690756584102 -1.189655671163 0.539083957667 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 -2.065586602421 1.438403130395 0.345987858971 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 -4.459130649976 2.394932092496 -0.257428940800 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 -6.481360913887 0.751366108866 -0.668599459924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.008280412598 -4.245693842625 0.803758873924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.683963139513 -3.145208225094 -0.844038356313 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.459400433072 -4.864967807942 0.217415275752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.807324692478 -2.221673431267 1.283565933163 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.146087948452 3.182749879764 0.699533732261 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.744278455390 4.428188368105 -0.410612993366 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 -8.341712798566 1.500992605312 -1.124434690964 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 0.737248421150 3.334694442045 2.700506057128 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.630848389408 -0.564213569973 -0.788205041615 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 3.818794232644 2.371233501507 0.101844583224 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 7.313200075748 -0.986942420363 -0.249675101500 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 1.020364134787 -2.143263139404 3.374393773695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.184636808877 5.106620853440 -0.061677107249 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 324.9746596343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.997630118028E-01 A.U. after 25 cycles NFock= 24 Conv=0.62D-08 -V/T= 1.0030 ********************************************************************** 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 -- -1.13284 -1.10943 -1.00622 -0.98368 -0.97139 Alpha occ. eigenvalues -- -0.89386 -0.83633 -0.78440 -0.76560 -0.71816 Alpha occ. eigenvalues -- -0.63220 -0.59623 -0.58064 -0.55892 -0.54752 Alpha occ. eigenvalues -- -0.52898 -0.52397 -0.51647 -0.50061 -0.48858 Alpha occ. eigenvalues -- -0.47110 -0.45632 -0.44760 -0.43606 -0.40676 Alpha occ. eigenvalues -- -0.38235 -0.36927 -0.35648 -0.29239 Alpha virt. eigenvalues -- -0.05665 -0.03914 0.00061 0.01026 0.03635 Alpha virt. eigenvalues -- 0.04284 0.08670 0.11477 0.14238 0.16067 Alpha virt. eigenvalues -- 0.16269 0.17076 0.17476 0.17638 0.17932 Alpha virt. eigenvalues -- 0.18210 0.19246 0.19766 0.20191 0.20525 Alpha virt. eigenvalues -- 0.21179 0.21240 0.21918 0.21953 0.22402 Alpha virt. eigenvalues -- 0.22750 0.25229 0.25898 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13284 -1.10943 -1.00622 -0.98368 -0.97139 1 1 C 1S -0.00840 0.34424 -0.38517 -0.04329 0.10693 2 1PX -0.00288 0.10065 -0.02487 -0.10250 -0.04238 3 1PY -0.00202 0.08438 -0.03657 0.12888 0.05952 4 1PZ -0.00061 0.02166 -0.00479 -0.02891 -0.01225 5 2 C 1S -0.00929 0.34236 -0.21580 -0.35970 -0.08619 6 1PX -0.00004 -0.01249 0.13478 -0.10308 -0.08592 7 1PY -0.00383 0.13622 -0.01540 -0.02357 -0.01127 8 1PZ 0.00009 -0.00602 0.03314 -0.02630 -0.02182 9 3 C 1S -0.01025 0.37219 0.14663 -0.39585 -0.19854 10 1PX 0.00494 -0.10737 0.10579 -0.00899 -0.00702 11 1PY -0.00166 0.05861 0.13956 0.13500 0.00952 12 1PZ 0.00060 -0.02648 0.02410 -0.01215 -0.00844 13 4 C 1S -0.01296 0.40101 0.40007 0.09764 -0.09553 14 1PX 0.00218 -0.09048 0.12442 -0.12153 -0.04621 15 1PY 0.00037 -0.06993 0.08317 0.20675 0.05762 16 1PZ 0.00051 -0.01800 0.02827 -0.03808 -0.01812 17 5 C 1S -0.01082 0.37856 0.07838 0.39839 0.09381 18 1PX -0.00198 0.03236 0.18059 -0.03510 -0.07655 19 1PY 0.00318 -0.12979 0.06415 -0.00352 -0.01559 20 1PZ -0.00061 0.01252 0.04092 -0.00850 -0.01861 21 6 C 1S -0.00845 0.34959 -0.26948 0.28631 0.18882 22 1PX -0.00350 0.12738 0.00894 0.05735 0.00531 23 1PY 0.00091 -0.04321 0.11873 0.10566 -0.00521 24 1PZ -0.00085 0.03072 -0.00106 0.00938 0.00075 25 7 H 1S 0.00584 0.03736 0.02989 -0.12899 -0.04409 26 8 H 1S -0.00227 0.09859 -0.15468 -0.01886 0.04724 27 9 H 1S -0.00248 0.09705 -0.08005 -0.16195 -0.04071 28 10 C 1S 0.01188 0.09997 0.11759 -0.28364 -0.09646 29 1PX 0.01905 -0.07033 -0.03296 0.11205 0.07403 30 1PY 0.00479 0.02712 0.05062 -0.00903 0.00195 31 1PZ -0.00358 -0.01570 -0.00525 0.02141 0.00144 32 11 C 1S -0.01064 0.14541 0.45493 0.10348 -0.02131 33 1PX 0.00326 -0.07155 -0.10210 -0.06690 0.06305 34 1PY -0.00266 -0.04425 -0.04712 0.03966 0.01093 35 1PZ 0.00024 -0.00445 0.01350 -0.00799 -0.00831 36 12 H 1S -0.00351 0.11512 0.05658 0.18382 0.04121 37 13 H 1S -0.00228 0.09949 -0.10511 0.12296 0.08260 38 14 H 1S -0.00283 0.05476 0.19487 0.02953 0.00064 39 15 S 1S 0.54254 0.02333 0.06142 -0.08989 0.19586 40 1PX 0.30137 -0.00240 -0.05960 0.08408 -0.16494 41 1PY 0.02367 0.00302 0.05669 -0.08062 0.25784 42 1PZ 0.10880 0.00665 0.02213 -0.02989 0.05517 43 1D 0 -0.04843 -0.00163 -0.00161 0.00244 -0.00556 44 1D+1 0.02378 0.00017 -0.00448 0.00665 -0.01413 45 1D-1 0.00133 0.00024 0.00421 -0.00713 0.02127 46 1D+2 0.06018 0.00169 -0.00903 0.01836 -0.05330 47 1D-2 -0.03280 -0.00118 -0.00371 0.00312 -0.01262 48 16 O 1S 0.15207 0.01430 0.19195 -0.25290 0.75039 49 1PX 0.05568 -0.00734 -0.04332 -0.00848 0.02328 50 1PY -0.11131 -0.00705 -0.04020 0.07376 -0.18290 51 1PZ -0.02372 0.00036 -0.00185 0.01958 -0.05550 52 17 O 1S 0.67261 0.01425 -0.06625 0.11640 -0.29210 53 1PX -0.30952 -0.00818 0.00557 -0.00919 0.02635 54 1PY 0.05993 0.00164 0.00716 -0.01057 0.03828 55 1PZ -0.04817 -0.00037 0.00677 -0.00998 0.02078 56 18 H 1S 0.00614 0.03919 0.05348 -0.11536 -0.03925 57 19 H 1S -0.00529 0.05692 0.19139 0.07316 -0.00397 6 7 8 9 10 O O O O O Eigenvalues -- -0.89386 -0.83633 -0.78440 -0.76560 -0.71816 1 1 C 1S 0.37827 0.08675 0.12213 0.11505 0.24241 2 1PX 0.00279 -0.20215 -0.13980 -0.00442 -0.10475 3 1PY -0.10462 0.17992 0.14929 -0.10023 -0.16934 4 1PZ 0.00342 -0.05190 -0.03800 0.00103 -0.01791 5 2 C 1S 0.16304 -0.25241 -0.31613 0.00385 -0.13588 6 1PX -0.22114 0.03623 -0.05049 -0.12732 -0.23391 7 1PY -0.04140 -0.01781 0.18527 -0.05510 -0.08341 8 1PZ -0.05268 0.01464 -0.01993 -0.03099 -0.04673 9 3 C 1S -0.20855 0.04154 0.14373 -0.12884 -0.15629 10 1PX -0.05401 0.28037 0.01227 0.04346 0.18779 11 1PY 0.00718 -0.06884 0.35478 0.02528 0.07477 12 1PZ -0.01720 0.09108 -0.01532 0.00184 0.06795 13 4 C 1S -0.01949 -0.17065 0.27623 0.07849 0.16329 14 1PX 0.19949 0.18633 0.10124 -0.03322 -0.11171 15 1PY 0.15884 -0.00465 -0.26574 0.11506 0.14083 16 1PZ 0.04367 0.05602 0.03199 -0.01676 -0.03405 17 5 C 1S -0.29162 -0.11852 -0.28157 0.05212 0.12563 18 1PX 0.06831 -0.21507 0.10886 0.11849 0.24557 19 1PY 0.03285 -0.01829 -0.19206 0.05148 0.08752 20 1PZ 0.01590 -0.04591 0.03284 0.02420 0.05255 21 6 C 1S -0.07633 0.36190 0.05110 -0.11757 -0.20796 22 1PX -0.08666 -0.14225 -0.07253 0.02399 0.04812 23 1PY -0.22741 -0.04350 -0.23259 -0.05389 -0.13777 24 1PZ -0.01300 -0.03158 -0.00933 0.00666 0.01602 25 7 H 1S -0.09229 0.22152 -0.15645 0.06280 0.18424 26 8 H 1S 0.20507 0.06942 0.06568 0.09168 0.22880 27 9 H 1S 0.07754 -0.09619 -0.25609 0.02347 -0.03076 28 10 C 1S -0.20214 0.46327 -0.17102 0.09845 0.31501 29 1PX 0.05763 -0.03487 -0.01080 0.10830 0.04992 30 1PY 0.00260 -0.01959 0.13206 -0.01164 -0.07491 31 1PZ 0.00658 0.03595 -0.02522 -0.00138 0.09687 32 11 C 1S 0.48178 0.17947 -0.13928 -0.04601 -0.18595 33 1PX -0.01858 0.04714 -0.04746 -0.11698 -0.08780 34 1PY 0.07009 0.02271 -0.17886 -0.03136 -0.10318 35 1PZ 0.04674 0.05149 -0.01668 -0.03048 -0.07239 36 12 H 1S -0.11707 -0.04189 -0.25385 0.04270 0.08707 37 13 H 1S -0.03409 0.23139 0.01265 -0.07847 -0.15519 38 14 H 1S 0.23790 0.12090 -0.08888 -0.06458 -0.14663 39 15 S 1S -0.05536 0.05426 0.02272 0.53738 -0.23679 40 1PX 0.03026 -0.04588 0.00397 -0.09748 -0.00827 41 1PY -0.01818 -0.06096 0.02700 0.00340 -0.01524 42 1PZ -0.01165 0.02521 -0.00697 0.02243 0.02708 43 1D 0 0.00128 0.00101 -0.00090 -0.00061 0.00028 44 1D+1 0.00279 -0.00316 -0.00003 -0.00555 -0.00260 45 1D-1 -0.00272 -0.00484 0.00279 0.00413 -0.00227 46 1D+2 0.00959 0.00945 -0.00426 -0.01616 -0.00072 47 1D-2 -0.00173 0.00365 -0.00181 0.00007 0.00579 48 16 O 1S -0.00261 -0.10293 -0.02769 -0.41184 0.17368 49 1PX -0.07541 -0.05390 0.03396 0.09500 0.02233 50 1PY 0.05072 0.00671 -0.03850 -0.24076 0.07857 51 1PZ 0.02641 0.02031 -0.01619 -0.07275 0.01681 52 17 O 1S 0.06323 -0.01587 -0.02624 -0.46531 0.21976 53 1PX 0.00594 -0.01654 -0.00752 -0.22757 0.13994 54 1PY -0.00439 -0.01409 0.00983 0.03741 -0.02999 55 1PZ -0.00265 0.00526 -0.00387 -0.02652 0.03433 56 18 H 1S -0.08526 0.23478 -0.09270 0.05429 0.20847 57 19 H 1S 0.24281 0.07904 -0.16014 -0.02343 -0.12092 11 12 13 14 15 O O O O O Eigenvalues -- -0.63220 -0.59623 -0.58064 -0.55892 -0.54752 1 1 C 1S 0.01137 -0.02440 0.16096 -0.06457 -0.00419 2 1PX 0.23550 -0.18256 -0.20914 -0.14992 -0.19588 3 1PY 0.22221 0.25244 -0.11159 -0.02669 0.09543 4 1PZ 0.05444 -0.07028 -0.05078 -0.02798 0.07027 5 2 C 1S -0.07918 -0.00677 -0.15858 0.02492 0.00115 6 1PX -0.07910 0.32093 0.07731 0.09708 0.16770 7 1PY 0.27011 0.04818 0.26971 -0.20763 -0.00210 8 1PZ -0.01722 0.04286 0.00365 0.03386 0.18954 9 3 C 1S -0.10656 0.02840 0.24853 -0.05653 0.00013 10 1PX -0.11371 -0.10581 0.03071 -0.05671 -0.15144 11 1PY -0.02772 -0.26929 -0.05606 0.03022 -0.13248 12 1PZ -0.00352 -0.08336 -0.00534 -0.00999 0.19025 13 4 C 1S -0.11335 0.04208 -0.18599 0.12083 -0.00578 14 1PX -0.23934 -0.14410 -0.11437 -0.14420 -0.23586 15 1PY -0.02964 0.24813 -0.15895 -0.00037 0.10520 16 1PZ -0.02994 -0.15323 -0.02657 -0.00725 0.27531 17 5 C 1S -0.00449 -0.08515 0.13330 -0.01267 0.03167 18 1PX 0.05627 0.31604 -0.00978 0.15313 0.14128 19 1PY -0.29139 -0.00846 0.32619 -0.13178 0.04987 20 1PZ 0.03365 0.02196 -0.02279 0.05533 0.23016 21 6 C 1S -0.05687 0.04976 -0.18051 0.03770 -0.01783 22 1PX 0.36017 -0.18041 0.01296 -0.13000 -0.11889 23 1PY -0.17715 -0.27489 -0.07649 0.01206 -0.14053 24 1PZ 0.09488 -0.05937 -0.00003 -0.02004 0.11364 25 7 H 1S 0.13154 0.09618 -0.10095 0.06999 -0.05076 26 8 H 1S -0.21286 -0.01688 0.25084 0.06335 0.05545 27 9 H 1S -0.21475 -0.00108 -0.25756 0.16822 0.02540 28 10 C 1S 0.13500 -0.01842 -0.04689 -0.01591 -0.05486 29 1PX 0.13545 -0.05294 -0.16440 0.06248 -0.04234 30 1PY -0.12099 -0.15813 0.11232 -0.10007 -0.00778 31 1PZ 0.09069 -0.08046 -0.09791 0.00044 0.14491 32 11 C 1S 0.05714 -0.00647 -0.01641 -0.04485 -0.03825 33 1PX 0.15713 -0.18495 0.18462 0.10419 0.04267 34 1PY 0.21142 0.20515 0.24779 -0.06412 -0.06649 35 1PZ 0.07664 -0.29094 0.02336 0.08189 0.48231 36 12 H 1S -0.19952 -0.07633 0.30697 -0.12322 0.02059 37 13 H 1S -0.29618 0.07656 -0.12145 0.10922 0.01263 38 14 H 1S 0.12091 -0.23126 0.05938 0.06084 0.31896 39 15 S 1S 0.03453 -0.02702 0.04501 0.04280 -0.04411 40 1PX -0.01358 0.03277 0.07113 0.16339 0.02582 41 1PY -0.08369 0.07993 -0.08216 -0.36505 0.16253 42 1PZ 0.02378 -0.04710 -0.05124 -0.04095 0.06720 43 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.86197 37 13 H 1S 0.00000 0.84291 38 14 H 1S 0.00000 0.00000 0.84934 39 15 S 1S 0.00000 0.00000 0.00000 1.89974 40 1PX 0.00000 0.00000 0.00000 0.00000 0.78841 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 0.81787 42 1PZ 0.00000 0.90659 43 1D 0 0.00000 0.00000 0.07154 44 1D+1 0.00000 0.00000 0.00000 0.05657 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02254 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 0.09738 47 1D-2 0.00000 0.12313 48 16 O 1S 0.00000 0.00000 1.94199 49 1PX 0.00000 0.00000 0.00000 1.52597 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42007 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 1.80258 52 17 O 1S 0.00000 1.89060 53 1PX 0.00000 0.00000 1.35287 54 1PY 0.00000 0.00000 0.00000 1.68328 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.66232 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 0.83274 57 19 H 1S 0.00000 0.86705 Gross orbital populations: 1 1 1 C 1S 1.10765 2 1PX 1.01528 3 1PY 0.99638 4 1PZ 0.91761 5 2 C 1S 1.11381 6 1PX 0.99870 7 1PY 1.09095 8 1PZ 1.08711 9 3 C 1S 1.09093 10 1PX 0.92809 11 1PY 0.90906 12 1PZ 0.81287 13 4 C 1S 1.09885 14 1PX 0.96435 15 1PY 1.02312 16 1PZ 1.17067 17 5 C 1S 1.10304 18 1PX 0.96038 19 1PY 1.05197 20 1PZ 0.93743 21 6 C 1S 1.10306 22 1PX 1.05975 23 1PY 0.99724 24 1PZ 1.07728 25 7 H 1S 0.85469 26 8 H 1S 0.85960 27 9 H 1S 0.83440 28 10 C 1S 1.17730 29 1PX 1.15296 30 1PY 1.20121 31 1PZ 1.17127 32 11 C 1S 1.16181 33 1PX 0.68401 34 1PY 0.96152 35 1PZ 1.00819 36 12 H 1S 0.86197 37 13 H 1S 0.84291 38 14 H 1S 0.84934 39 15 S 1S 1.89974 40 1PX 0.78841 41 1PY 0.81787 42 1PZ 0.90659 43 1D 0 0.07154 44 1D+1 0.05657 45 1D-1 0.02254 46 1D+2 0.09738 47 1D-2 0.12313 48 16 O 1S 1.94199 49 1PX 1.52597 50 1PY 1.42007 51 1PZ 1.80258 52 17 O 1S 1.89060 53 1PX 1.35287 54 1PY 1.68328 55 1PZ 1.66232 56 18 H 1S 0.83274 57 19 H 1S 0.86705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.036922 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.290574 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.740955 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256995 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.052818 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.237321 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859604 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834403 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.702732 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.815530 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861968 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842913 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849336 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.783777 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.690601 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.589071 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832745 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.867045 Mulliken charges: 1 1 C -0.036922 2 C -0.290574 3 C 0.259045 4 C -0.256995 5 C -0.052818 6 C -0.237321 7 H 0.145310 8 H 0.140396 9 H 0.165597 10 C -0.702732 11 C 0.184470 12 H 0.138032 13 H 0.157087 14 H 0.150664 15 S 1.216223 16 O -0.690601 17 O -0.589071 18 H 0.167255 19 H 0.132955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103474 2 C -0.124978 3 C 0.259045 4 C -0.256995 5 C 0.085214 6 C -0.080234 10 C -0.390167 11 C 0.468089 15 S 1.216223 16 O -0.690601 17 O -0.589071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6128 Y= 0.8821 Z= -0.8554 Tot= 4.7737 N-N= 3.249746596343D+02 E-N=-5.795039192352D+02 KE=-3.365708531698D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.132839 -0.855293 2 O -1.109428 -1.107770 3 O -1.006221 -0.989821 4 O -0.983680 -0.972075 5 O -0.971386 -0.808521 6 O -0.893863 -0.886171 7 O -0.836333 -0.855534 8 O -0.784403 -0.778518 9 O -0.765603 -0.641245 10 O -0.718164 -0.705771 11 O -0.632201 -0.620828 12 O -0.596235 -0.545978 13 O -0.580644 -0.581862 14 O -0.558922 -0.437141 15 O -0.547521 -0.513202 16 O -0.528980 -0.493276 17 O -0.523973 -0.440874 18 O -0.516473 -0.487778 19 O -0.500610 -0.381666 20 O -0.488584 -0.429547 21 O -0.471101 -0.474364 22 O -0.456319 -0.448192 23 O -0.447598 -0.430576 24 O -0.436061 -0.331388 25 O -0.406763 -0.255973 26 O -0.382347 -0.293054 27 O -0.369275 -0.378011 28 O -0.356476 -0.373097 29 O -0.292392 -0.311017 30 V -0.056647 -0.283331 31 V -0.039139 -0.181580 32 V 0.000615 -0.263283 33 V 0.010263 -0.262949 34 V 0.036353 -0.113663 35 V 0.042843 -0.097280 36 V 0.086696 -0.238569 37 V 0.114770 -0.207465 38 V 0.142377 -0.206254 39 V 0.160673 -0.236773 40 V 0.162695 -0.203516 41 V 0.170756 -0.204043 42 V 0.174763 -0.200162 43 V 0.176378 -0.240017 44 V 0.179319 -0.214232 45 V 0.182096 -0.227811 46 V 0.192465 -0.087130 47 V 0.197664 -0.225625 48 V 0.201914 -0.240727 49 V 0.205255 -0.101422 50 V 0.211788 -0.198674 51 V 0.212396 -0.135499 52 V 0.219177 -0.202486 53 V 0.219527 -0.102578 54 V 0.224021 -0.229441 55 V 0.227503 -0.249543 56 V 0.252288 -0.022285 57 V 0.258985 -0.261727 Total kinetic energy from orbitals=-3.365708531698D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007582164 -0.008566897 0.000258619 2 6 -0.014389876 -0.001707571 -0.004885918 3 6 0.044869068 -0.008993847 0.003562990 4 6 0.048270385 0.010499918 -0.012886995 5 6 -0.009120738 0.002864850 -0.006109443 6 6 0.003505250 0.010886998 0.002359699 7 1 0.004871502 0.013582997 -0.000802725 8 1 -0.000472293 -0.000182038 0.000087077 9 1 0.000563044 0.000117327 0.000078814 10 6 0.000223692 -0.008057086 -0.003236511 11 6 0.004358195 -0.007797492 0.026955821 12 1 -0.000575626 0.000204550 -0.000038105 13 1 0.000391914 -0.000007993 0.000485467 14 1 0.008077776 -0.006005849 -0.009557632 15 16 -0.032640157 0.040675793 0.040978173 16 8 -0.060250594 -0.033897194 -0.013020712 17 8 -0.031921900 -0.002825681 0.007752210 18 1 0.009040248 0.011277454 -0.017804272 19 1 0.017617948 -0.012068241 -0.014176558 ------------------------------------------------------------------- Cartesian Forces: Max 0.060250594 RMS 0.017891308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081060929 RMS 0.017083920 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00327 0.00983 0.01263 0.01543 0.01572 Eigenvalues --- 0.01825 0.02071 0.02087 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02591 0.03892 0.05513 Eigenvalues --- 0.06806 0.13197 0.15118 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22469 0.23354 0.24480 0.24989 0.24990 Eigenvalues --- 0.25000 0.31972 0.32293 0.32731 0.32916 Eigenvalues --- 0.33041 0.34097 0.34870 0.34898 0.34994 Eigenvalues --- 0.35002 0.38525 0.41061 0.41524 0.44718 Eigenvalues --- 0.45312 0.45849 0.46198 0.895651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.64266764D-02 EMin= 3.27123128D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.14828732 RMS(Int)= 0.02308347 Iteration 2 RMS(Cart)= 0.05632900 RMS(Int)= 0.00463079 Iteration 3 RMS(Cart)= 0.00315398 RMS(Int)= 0.00307653 Iteration 4 RMS(Cart)= 0.00001231 RMS(Int)= 0.00307653 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00307653 Iteration 1 RMS(Cart)= 0.00089554 RMS(Int)= 0.00011376 Iteration 2 RMS(Cart)= 0.00004333 RMS(Int)= 0.00011634 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00011660 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 -0.00631 0.00000 -0.01012 -0.00958 2.62755 R2 2.64480 0.00576 0.00000 0.00946 0.01021 2.65501 R3 2.05841 0.00047 0.00000 0.00098 0.00098 2.05940 R4 2.65600 0.01005 0.00000 0.01734 0.01714 2.67315 R5 2.05672 -0.00006 0.00000 -0.00012 -0.00012 2.05660 R6 2.66167 0.02012 0.00000 0.03322 0.03099 2.69265 R7 2.80352 -0.02549 0.00000 -0.05146 -0.05054 2.75298 R8 2.64728 0.00743 0.00000 0.01215 0.01162 2.65891 R9 2.83888 -0.03737 0.00000 -0.08867 -0.09145 2.74743 R10 2.63814 -0.00788 0.00000 -0.01327 -0.01305 2.62509 R11 2.05886 0.00027 0.00000 0.00057 0.00057 2.05943 R12 2.05685 -0.00040 0.00000 -0.00084 -0.00084 2.05601 R13 2.08980 -0.01229 0.00000 -0.02691 -0.02691 2.06289 R14 4.65390 -0.05941 0.00000 0.00000 0.00000 4.65390 R15 2.10312 -0.01623 0.00000 -0.03622 -0.03622 2.06690 R16 2.09200 -0.00552 0.00000 -0.01213 -0.01213 2.07987 R17 3.80849 -0.08106 0.00000 0.00000 0.00000 3.80849 R18 2.09526 -0.01101 0.00000 -0.02430 -0.02430 2.07096 R19 3.17309 -0.06594 0.00000 -0.12691 -0.12672 3.04637 R20 2.76834 -0.03022 0.00000 -0.02730 -0.02730 2.74104 A1 2.09815 0.00243 0.00000 0.00478 0.00502 2.10317 A2 2.09231 -0.00108 0.00000 -0.00186 -0.00200 2.09032 A3 2.09272 -0.00135 0.00000 -0.00292 -0.00305 2.08967 A4 2.09960 0.00390 0.00000 0.01008 0.00935 2.10896 A5 2.08996 -0.00137 0.00000 -0.00282 -0.00246 2.08750 A6 2.09359 -0.00254 0.00000 -0.00732 -0.00699 2.08660 A7 2.08225 -0.00845 0.00000 -0.02100 -0.02096 2.06129 A8 2.09661 -0.01162 0.00000 -0.02688 -0.02361 2.07300 A9 2.10391 0.02000 0.00000 0.04729 0.04384 2.14774 A10 2.09512 -0.00121 0.00000 0.00343 0.00531 2.10043 A11 2.08053 0.02128 0.00000 0.04104 0.03331 2.11384 A12 2.10687 -0.01998 0.00000 -0.04363 -0.03805 2.06882 A13 2.09842 0.00232 0.00000 0.00317 0.00178 2.10020 A14 2.09326 -0.00059 0.00000 0.00058 0.00128 2.09453 A15 2.09150 -0.00172 0.00000 -0.00374 -0.00305 2.08845 A16 2.09265 0.00100 0.00000 -0.00060 -0.00069 2.09197 A17 2.09521 -0.00030 0.00000 0.00108 0.00113 2.09633 A18 2.09531 -0.00070 0.00000 -0.00048 -0.00044 2.09487 A19 1.96194 0.00900 0.00000 0.05091 0.04714 2.00908 A20 1.91828 0.01652 0.00000 0.08063 0.07682 1.99511 A21 1.82825 0.00228 0.00000 0.04221 0.03610 1.86435 A22 1.96481 0.00494 0.00000 0.04728 0.04591 2.01072 A23 2.21532 -0.01909 0.00000 -0.10043 -0.11247 2.10285 A24 1.97792 0.02086 0.00000 0.08055 0.07295 2.05088 A25 1.46367 0.00470 0.00000 0.01583 0.02011 1.48378 A26 1.90224 0.00254 0.00000 0.04999 0.04349 1.94573 A27 1.86592 -0.01556 0.00000 -0.08412 -0.07929 1.78663 A28 1.91205 0.00919 0.00000 0.02523 0.02523 1.93728 A29 2.08052 -0.02442 0.00000 -0.08848 -0.09830 1.98222 D1 0.00434 -0.00032 0.00000 -0.00234 -0.00184 0.00249 D2 3.13722 -0.00134 0.00000 -0.01107 -0.01023 3.12699 D3 -3.13575 0.00058 0.00000 0.00505 0.00505 -3.13070 D4 -0.00286 -0.00045 0.00000 -0.00369 -0.00334 -0.00620 D5 0.01086 0.00078 0.00000 0.00619 0.00594 0.01680 D6 -3.13664 0.00088 0.00000 0.00717 0.00677 -3.12987 D7 -3.13224 -0.00012 0.00000 -0.00119 -0.00095 -3.13319 D8 0.00344 -0.00002 0.00000 -0.00022 -0.00012 0.00332 D9 -0.01697 -0.00074 0.00000 -0.00595 -0.00581 -0.02278 D10 3.09364 -0.00311 0.00000 -0.02659 -0.02480 3.06884 D11 3.13335 0.00028 0.00000 0.00278 0.00255 3.13590 D12 -0.03923 -0.00208 0.00000 -0.01786 -0.01644 -0.05567 D13 0.01456 0.00150 0.00000 0.01076 0.00989 0.02446 D14 -3.08799 -0.00077 0.00000 -0.01274 -0.01354 -3.10153 D15 -3.09591 0.00445 0.00000 0.03285 0.03104 -3.06487 D16 0.08472 0.00218 0.00000 0.00935 0.00761 0.09233 D17 0.33642 0.00692 0.00000 0.03332 0.03504 0.37147 D18 -1.69253 -0.01193 0.00000 -0.10143 -0.10407 -1.79659 D19 -2.83654 0.00401 0.00000 0.01118 0.01382 -2.82272 D20 1.41770 -0.01484 0.00000 -0.12357 -0.12529 1.29240 D21 0.00047 -0.00120 0.00000 -0.00733 -0.00634 -0.00587 D22 -3.13890 -0.00143 0.00000 -0.01108 -0.01045 3.13384 D23 3.10242 0.00204 0.00000 0.01847 0.01808 3.12050 D24 -0.03695 0.00181 0.00000 0.01472 0.01398 -0.02297 D25 -1.28815 0.01678 0.00000 0.13957 0.14251 -1.14564 D26 0.45107 0.01682 0.00000 0.14539 0.14048 0.59155 D27 2.82615 -0.00725 0.00000 -0.03015 -0.03680 2.78935 D28 1.89276 0.01406 0.00000 0.11481 0.11853 2.01128 D29 -2.65121 0.01410 0.00000 0.12063 0.11650 -2.53471 D30 -0.27613 -0.00997 0.00000 -0.05491 -0.06078 -0.33691 D31 -0.01324 0.00002 0.00000 -0.00127 -0.00173 -0.01497 D32 3.13427 -0.00008 0.00000 -0.00225 -0.00257 3.13170 D33 3.12613 0.00026 0.00000 0.00249 0.00237 3.12850 D34 -0.00955 0.00016 0.00000 0.00151 0.00153 -0.00802 D35 -0.04204 0.00517 0.00000 0.06513 0.06769 0.02565 D36 1.94266 0.01102 0.00000 0.11601 0.11464 2.05729 D37 -2.45519 0.01523 0.00000 0.17396 0.16537 -2.28982 D38 -2.79312 0.03328 0.00000 0.35211 0.35211 -2.44101 Item Value Threshold Converged? Maximum Force 0.065942 0.000450 NO RMS Force 0.013413 0.000300 NO Maximum Displacement 1.109434 0.001800 NO RMS Displacement 0.188665 0.001200 NO Predicted change in Energy=-4.433165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681282 1.599956 -0.074639 2 6 0 -0.416163 1.051406 0.103944 3 6 0 0.700637 1.876856 0.373004 4 6 0 0.496229 3.285964 0.427297 5 6 0 -0.790787 3.825054 0.246430 6 6 0 -1.874057 2.989290 0.006154 7 1 0 2.091582 0.227895 0.273183 8 1 0 -2.531344 0.946921 -0.271038 9 1 0 -0.285850 -0.027814 0.051826 10 6 0 1.987379 1.249553 0.643350 11 6 0 1.606273 4.198104 0.649938 12 1 0 -0.942063 4.903156 0.296258 13 1 0 -2.868623 3.410813 -0.123803 14 1 0 2.087112 4.119166 1.636813 15 16 0 3.495393 2.405265 -0.923588 16 8 0 3.437078 3.777972 -0.080358 17 8 0 4.713929 1.671740 -0.638885 18 1 0 2.267068 1.233173 1.700612 19 1 0 1.469370 5.244012 0.352719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390440 0.000000 3 C 2.439384 1.414568 0.000000 4 C 2.799306 2.435214 1.424891 0.000000 5 C 2.418084 2.802458 2.456795 1.407033 0.000000 6 C 1.404969 2.427016 2.828627 2.425620 1.389140 7 H 4.029644 2.644920 2.159576 3.452635 4.609590 8 H 1.089786 2.150702 3.424218 3.889086 3.403082 9 H 2.147756 1.088308 2.168889 3.425456 3.890684 10 C 3.754645 2.471283 1.456812 2.533214 3.809063 11 C 4.252458 3.780221 2.507003 1.453880 2.459244 12 H 3.405163 3.892239 3.444247 2.168217 1.089802 13 H 2.165964 3.410752 3.916561 3.411968 2.150830 14 H 4.845233 4.245848 2.923607 2.165194 3.209668 15 S 5.307277 4.264859 3.125864 3.405217 4.664341 16 O 5.562499 4.723939 3.362721 3.024629 4.240737 17 O 6.420455 5.220580 4.143973 4.640200 5.976825 18 H 4.344596 3.127638 2.151878 2.995188 4.264149 19 H 4.836154 4.603810 3.453853 2.187811 2.670776 6 7 8 9 10 6 C 0.000000 7 H 4.839721 0.000000 8 H 2.163361 4.710055 0.000000 9 H 3.409897 2.401368 2.469128 0.000000 10 C 4.282918 1.091635 4.620233 2.673787 0.000000 11 C 3.740105 4.017466 5.342122 4.668645 2.973086 12 H 2.148408 5.573293 4.301097 4.980444 4.695840 13 H 1.087995 5.906962 2.491225 4.304151 5.370319 14 H 4.430184 4.123287 5.918883 5.033942 3.038354 15 S 5.480556 2.853749 6.234913 4.600988 2.462735 16 O 5.370071 3.812926 6.608576 5.325568 3.003046 17 O 6.749338 3.129419 7.290724 5.325725 3.042440 18 H 4.806667 1.754689 5.195585 3.290284 1.093754 19 H 4.047515 5.055186 5.904217 5.564484 4.038379 11 12 13 14 15 11 C 0.000000 12 H 2.667621 0.000000 13 H 4.609034 2.472887 0.000000 14 H 1.100619 3.404060 5.306679 0.000000 15 S 3.042865 5.236267 6.492417 3.387678 0.000000 16 O 2.015364 4.537042 6.316531 2.210770 1.612068 17 O 4.207268 6.580789 7.796459 4.250749 1.450499 18 H 3.214247 5.073411 5.869065 2.892302 3.125541 19 H 1.095903 2.436058 4.733484 1.815429 3.713787 16 17 18 19 16 O 0.000000 17 O 2.525572 0.000000 18 H 3.319154 3.413607 0.000000 19 H 2.491728 4.926619 4.305806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029432 -1.017442 -0.324648 2 6 0 -1.788756 -1.506958 0.068315 3 6 0 -0.727364 -0.625554 0.380690 4 6 0 -0.958255 0.774751 0.253614 5 6 0 -2.220220 1.253991 -0.143266 6 6 0 -3.251824 0.366396 -0.421972 7 1 0 0.689832 -2.234950 0.635967 8 1 0 -3.838004 -1.712010 -0.551406 9 1 0 -1.636619 -2.581325 0.152008 10 6 0 0.524389 -1.182848 0.875504 11 6 0 0.100975 1.737123 0.509818 12 1 0 -2.392844 2.326396 -0.231684 13 1 0 -4.228343 0.742693 -0.719536 14 1 0 0.454765 1.778601 1.551198 15 16 0 2.200189 -0.159322 -0.610818 16 8 0 2.015348 1.293820 0.062216 17 8 0 3.384083 -0.822599 -0.098565 18 1 0 0.668841 -1.077427 1.954539 19 1 0 -0.013176 2.740644 0.084472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1574023 0.6028235 0.5072443 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 330.2720698906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.002974 -0.006065 0.001713 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.619150330270E-01 A.U. after 19 cycles NFock= 18 Conv=0.75D-08 -V/T= 1.0018 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 0.007974716 -0.009087706 0.000455842 2 6 -0.014921435 0.000909401 -0.008186686 3 6 0.024115200 -0.004345320 0.012953975 4 6 0.032636310 -0.002058407 -0.008176717 5 6 -0.012751303 -0.000858216 -0.009132487 6 6 0.002631619 0.010512811 0.001756218 7 1 0.003777759 0.006073527 -0.000371286 8 1 -0.000772906 0.000066631 0.000208907 9 1 0.000837905 -0.000251015 0.000208356 10 6 -0.009642491 0.012604979 -0.028308451 11 6 0.023053054 -0.008010322 0.014782240 12 1 0.000156741 0.000327759 0.000118860 13 1 -0.000260744 -0.000584447 0.000541997 14 1 0.008744209 -0.004175532 -0.007130538 15 16 -0.018833935 0.006832350 0.070466577 16 8 -0.064733447 -0.013788751 -0.010358997 17 8 -0.005439911 -0.000825327 -0.007466268 18 1 0.012774108 0.013079108 -0.012703159 19 1 0.010654552 -0.006421522 -0.009658384 ------------------------------------------------------------------- Cartesian Forces: Max 0.070466577 RMS 0.016468346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063801577 RMS 0.011880347 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.78D-02 DEPred=-4.43D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 5.0454D-01 1.7980D+00 Trust test= 8.54D-01 RLast= 5.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00937 0.01395 0.01545 0.01851 Eigenvalues --- 0.02070 0.02084 0.02102 0.02117 0.02118 Eigenvalues --- 0.02129 0.02222 0.03155 0.04321 0.06370 Eigenvalues --- 0.08273 0.12351 0.15242 0.15961 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16233 0.20427 Eigenvalues --- 0.22000 0.22626 0.23614 0.24498 0.24986 Eigenvalues --- 0.27853 0.28651 0.32314 0.32678 0.32895 Eigenvalues --- 0.32982 0.34558 0.34870 0.34898 0.34995 Eigenvalues --- 0.35004 0.35754 0.41220 0.41574 0.45129 Eigenvalues --- 0.45535 0.45928 0.46316 0.890681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.62203074D-02 EMin= 3.62583261D-03 Quartic linear search produced a step of 0.23604. Iteration 1 RMS(Cart)= 0.10106787 RMS(Int)= 0.01928673 Iteration 2 RMS(Cart)= 0.02256460 RMS(Int)= 0.00658806 Iteration 3 RMS(Cart)= 0.00096719 RMS(Int)= 0.00652016 Iteration 4 RMS(Cart)= 0.00001958 RMS(Int)= 0.00652014 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00652014 Iteration 1 RMS(Cart)= 0.00081042 RMS(Int)= 0.00010311 Iteration 2 RMS(Cart)= 0.00003820 RMS(Int)= 0.00010540 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00010562 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62755 -0.00752 -0.00226 -0.02609 -0.02790 2.59965 R2 2.65501 0.00530 0.00241 0.01706 0.02009 2.67510 R3 2.05940 0.00053 0.00023 0.00224 0.00247 2.06186 R4 2.67315 0.00915 0.00405 0.03502 0.03890 2.71205 R5 2.05660 0.00034 -0.00003 0.00089 0.00086 2.05746 R6 2.69265 -0.00172 0.00731 0.02692 0.03179 2.72445 R7 2.75298 -0.02631 -0.01193 -0.11730 -0.12858 2.62440 R8 2.65891 0.01120 0.00274 0.03630 0.03862 2.69753 R9 2.74743 -0.01107 -0.02159 -0.08962 -0.11393 2.63351 R10 2.62509 -0.00554 -0.00308 -0.02326 -0.02616 2.59893 R11 2.05943 0.00031 0.00013 0.00130 0.00144 2.06087 R12 2.05601 -0.00005 -0.00020 -0.00077 -0.00097 2.05505 R13 2.06289 -0.00520 -0.00635 -0.03526 -0.04161 2.02128 R14 4.65390 -0.05009 0.00000 0.00000 0.00000 4.65390 R15 2.06690 -0.00921 -0.00855 -0.05459 -0.06314 2.00376 R16 2.07987 -0.00227 -0.00286 -0.01570 -0.01856 2.06130 R17 3.80849 -0.06380 0.00000 0.00000 0.00000 3.80849 R18 2.07096 -0.00484 -0.00574 -0.03237 -0.03811 2.03285 R19 3.04637 -0.04118 -0.02991 -0.20404 -0.23299 2.81338 R20 2.74104 -0.00562 -0.00644 -0.02935 -0.03579 2.70525 A1 2.10317 -0.00007 0.00118 -0.00094 0.00029 2.10346 A2 2.09032 0.00056 -0.00047 0.00369 0.00318 2.09350 A3 2.08967 -0.00048 -0.00072 -0.00269 -0.00345 2.08622 A4 2.10896 0.00169 0.00221 0.01640 0.01786 2.12682 A5 2.08750 0.00005 -0.00058 -0.00198 -0.00220 2.08530 A6 2.08660 -0.00172 -0.00165 -0.01429 -0.01558 2.07103 A7 2.06129 0.00018 -0.00495 -0.01190 -0.01671 2.04458 A8 2.07300 0.00444 -0.00557 -0.01504 -0.01770 2.05530 A9 2.14774 -0.00443 0.01035 0.02934 0.03556 2.18331 A10 2.10043 -0.00443 0.00125 -0.02123 -0.01805 2.08238 A11 2.11384 0.01152 0.00786 0.10301 0.10330 2.21714 A12 2.06882 -0.00708 -0.00898 -0.08136 -0.08534 1.98348 A13 2.10020 0.00274 0.00042 0.02042 0.01945 2.11965 A14 2.09453 -0.00159 0.00030 -0.01018 -0.00939 2.08514 A15 2.08845 -0.00115 -0.00072 -0.01029 -0.01048 2.07797 A16 2.09197 -0.00008 -0.00016 -0.00250 -0.00290 2.08906 A17 2.09633 -0.00054 0.00027 -0.00146 -0.00108 2.09525 A18 2.09487 0.00062 -0.00010 0.00400 0.00400 2.09887 A19 2.00908 0.00680 0.01113 0.08637 0.07216 2.08124 A20 1.99511 0.01636 0.01813 0.15694 0.15013 2.14523 A21 1.86435 0.00046 0.00852 0.05921 0.03797 1.90232 A22 2.01072 0.01078 0.01084 0.08836 0.09128 2.10200 A23 2.10285 -0.00303 -0.02655 -0.03386 -0.07067 2.03218 A24 2.05088 0.00232 0.01722 0.03788 0.03592 2.08680 A25 1.48378 -0.00767 0.00475 -0.02513 -0.01332 1.47046 A26 1.94573 0.00118 0.01026 0.04070 0.03620 1.98192 A27 1.78663 -0.00788 -0.01871 -0.14536 -0.16096 1.62567 A28 1.93728 0.01886 0.00596 0.08966 0.09561 2.03290 A29 1.98222 0.00337 -0.02320 -0.00667 -0.03896 1.94326 D1 0.00249 0.00101 -0.00044 0.01209 0.01198 0.01447 D2 3.12699 0.00206 -0.00242 0.02119 0.01909 -3.13711 D3 -3.13070 0.00010 0.00119 0.00454 0.00572 -3.12498 D4 -0.00620 0.00115 -0.00079 0.01364 0.01283 0.00663 D5 0.01680 -0.00085 0.00140 -0.00729 -0.00603 0.01077 D6 -3.12987 -0.00033 0.00160 0.00054 0.00161 -3.12826 D7 -3.13319 0.00007 -0.00022 0.00028 0.00023 -3.13296 D8 0.00332 0.00059 -0.00003 0.00811 0.00787 0.01119 D9 -0.02278 0.00062 -0.00137 0.00174 0.00065 -0.02213 D10 3.06884 0.00486 -0.00585 0.05448 0.04853 3.11737 D11 3.13590 -0.00045 0.00060 -0.00747 -0.00653 3.12937 D12 -0.05567 0.00379 -0.00388 0.04527 0.04135 -0.01431 D13 0.02446 -0.00253 0.00234 -0.02063 -0.01887 0.00559 D14 -3.10153 -0.00325 -0.00320 -0.05171 -0.05645 3.12521 D15 -3.06487 -0.00725 0.00733 -0.07437 -0.06888 -3.13375 D16 0.09233 -0.00797 0.00180 -0.10545 -0.10645 -0.01412 D17 0.37147 0.00106 0.00827 -0.01253 0.00198 0.37344 D18 -1.79659 -0.01977 -0.02456 -0.30748 -0.33943 -2.13603 D19 -2.82272 0.00568 0.00326 0.04165 0.05230 -2.77042 D20 1.29240 -0.01515 -0.02957 -0.25330 -0.28911 1.00330 D21 -0.00587 0.00271 -0.00150 0.02536 0.02490 0.01903 D22 3.13384 0.00047 -0.00247 -0.00346 -0.00485 3.12899 D23 3.12050 0.00358 0.00427 0.05726 0.05926 -3.10342 D24 -0.02297 0.00133 0.00330 0.02844 0.02951 0.00653 D25 -1.14564 0.00603 0.03364 0.10071 0.13944 -1.00620 D26 0.59155 0.00163 0.03316 0.10837 0.13613 0.72767 D27 2.78935 -0.01148 -0.00869 -0.11542 -0.13069 2.65866 D28 2.01128 0.00530 0.02798 0.06969 0.10320 2.11448 D29 -2.53471 0.00090 0.02750 0.07736 0.09988 -2.43483 D30 -0.33691 -0.01221 -0.01435 -0.14643 -0.16693 -0.50384 D31 -0.01497 -0.00102 -0.00041 -0.01139 -0.01250 -0.02747 D32 3.13170 -0.00154 -0.00061 -0.01920 -0.02014 3.11156 D33 3.12850 0.00122 0.00056 0.01733 0.01713 -3.13755 D34 -0.00802 0.00070 0.00036 0.00952 0.00949 0.00147 D35 0.02565 -0.01308 0.01598 -0.22973 -0.20707 -0.18143 D36 2.05729 -0.00570 0.02706 -0.14779 -0.12279 1.93450 D37 -2.28982 -0.00596 0.03903 -0.10980 -0.08010 -2.36993 D38 -2.44101 -0.00682 0.08311 -0.16702 -0.08391 -2.52492 Item Value Threshold Converged? Maximum Force 0.041192 0.000450 NO RMS Force 0.008188 0.000300 NO Maximum Displacement 0.384697 0.001800 NO RMS Displacement 0.107735 0.001200 NO Predicted change in Energy=-3.959605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686922 1.608801 -0.063532 2 6 0 -0.457855 1.025657 0.140950 3 6 0 0.714170 1.806141 0.418210 4 6 0 0.558556 3.239144 0.446997 5 6 0 -0.729481 3.807111 0.210265 6 6 0 -1.830401 3.016528 -0.022953 7 1 0 2.013979 0.128704 0.273532 8 1 0 -2.560641 0.984508 -0.256807 9 1 0 -0.366054 -0.058523 0.101832 10 6 0 1.905547 1.127773 0.639842 11 6 0 1.546662 4.185548 0.711689 12 1 0 -0.852527 4.890212 0.243148 13 1 0 -2.807860 3.468830 -0.173341 14 1 0 2.101283 4.157571 1.650544 15 16 0 3.431018 2.497732 -0.724422 16 8 0 3.349348 3.859545 -0.128392 17 8 0 4.699365 1.839264 -0.640342 18 1 0 2.470641 1.231858 1.531002 19 1 0 1.463053 5.172077 0.290994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375674 0.000000 3 C 2.456881 1.435155 0.000000 4 C 2.821495 2.454849 1.441715 0.000000 5 C 2.413343 2.795546 2.476136 1.427469 0.000000 6 C 1.415601 2.423699 2.852105 2.444898 1.375295 7 H 4.000121 2.632881 2.127023 3.438485 4.589254 8 H 1.091092 2.140470 3.443126 3.912558 3.396821 9 H 2.133544 1.088763 2.178061 3.442187 3.884195 10 C 3.692149 2.417642 1.388770 2.511864 3.782428 11 C 4.206740 3.785333 2.537864 1.393591 2.361243 12 H 3.399695 3.886000 3.463623 2.181453 1.090564 13 H 2.174458 3.404468 3.939437 3.430792 2.140385 14 H 4.876964 4.317053 2.995321 2.161489 3.195379 15 S 5.236438 4.247258 3.027403 3.189506 4.460702 16 O 5.516709 4.753763 3.385175 2.916246 4.093200 17 O 6.416423 5.279137 4.123519 4.504250 5.836808 18 H 4.468776 3.248207 2.157150 2.976630 4.314748 19 H 4.769168 4.572220 3.450585 2.139785 2.583961 6 7 8 9 10 6 C 0.000000 7 H 4.817332 0.000000 8 H 2.171875 4.684102 0.000000 9 H 3.408200 2.393552 2.456166 0.000000 10 C 4.238396 1.069616 4.557559 2.618573 0.000000 11 C 3.648406 4.107109 5.296658 4.694950 3.079602 12 H 2.130197 5.557853 4.292101 4.974596 4.681911 13 H 1.087484 5.882709 2.497987 4.298879 5.325225 14 H 4.422749 4.258585 5.953137 5.124618 3.199923 15 S 5.333267 2.935337 6.197458 4.651332 2.462735 16 O 5.248961 3.982955 6.573454 5.404487 3.183916 17 O 6.663705 3.312473 7.320205 5.459935 3.154443 18 H 4.909051 1.733990 5.345207 3.428476 1.060344 19 H 3.948644 5.073404 5.833175 5.544420 4.083367 11 12 13 14 15 11 C 0.000000 12 H 2.544050 0.000000 13 H 4.500981 2.452981 0.000000 14 H 1.090795 3.352986 5.282102 0.000000 15 S 2.908940 5.000890 6.338006 3.188060 0.000000 16 O 2.015364 4.342358 6.169756 2.193422 1.488777 17 O 4.156028 6.396275 7.696233 4.168062 1.431557 18 H 3.201452 5.107403 5.980920 2.951357 2.758931 19 H 1.075739 2.333162 4.621402 1.812439 3.472186 16 17 18 19 16 O 0.000000 17 O 2.483178 0.000000 18 H 3.229621 3.170314 0.000000 19 H 2.335965 4.738010 4.251844 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050489 -0.913712 -0.343094 2 6 0 -1.862137 -1.492281 0.038421 3 6 0 -0.713713 -0.705084 0.386434 4 6 0 -0.845504 0.727573 0.293342 5 6 0 -2.089189 1.289198 -0.125576 6 6 0 -3.171976 0.494496 -0.421312 7 1 0 0.563451 -2.401538 0.509419 8 1 0 -3.908860 -1.541892 -0.586140 9 1 0 -1.786292 -2.577230 0.088791 10 6 0 0.433570 -1.376955 0.787700 11 6 0 0.124541 1.681125 0.596408 12 1 0 -2.195418 2.372919 -0.185514 13 1 0 -4.118608 0.944102 -0.711765 14 1 0 0.572004 1.717524 1.590533 15 16 0 2.124374 -0.127584 -0.495000 16 8 0 2.002425 1.275540 -0.012479 17 8 0 3.363628 -0.790613 -0.222978 18 1 0 0.899082 -1.212519 1.726098 19 1 0 0.105605 2.634413 0.098313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1822063 0.6254699 0.5196394 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.5767808290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.022067 -0.001596 0.009761 Ang= -2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.338624374015E-01 A.U. after 19 cycles NFock= 18 Conv=0.82D-08 -V/T= 1.0010 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 0.010371949 -0.017374506 0.000408931 2 6 -0.020940390 0.000157638 -0.014188277 3 6 0.007387083 0.003877226 0.011880409 4 6 0.008414448 -0.005361666 0.000895362 5 6 -0.024096416 -0.003727981 -0.014611768 6 6 0.005042263 0.018132922 0.001948906 7 1 0.001369337 -0.006327616 -0.002794726 8 1 -0.000715457 0.000961703 0.000737564 9 1 0.001306309 -0.000368289 0.000974418 10 6 0.004521949 0.014941227 -0.009336083 11 6 0.018840509 -0.001625913 0.017585384 12 1 0.001093204 0.000651958 -0.000330151 13 1 -0.000795012 -0.001233704 0.000532773 14 1 0.009912158 -0.004977036 -0.005850958 15 16 0.002135875 -0.003572288 0.011291995 16 8 -0.036979558 -0.001925390 0.003360179 17 8 -0.000729122 -0.010032647 -0.001175854 18 1 0.011720739 0.011051644 0.001600783 19 1 0.002140132 0.006752718 -0.002928885 ------------------------------------------------------------------- Cartesian Forces: Max 0.036979558 RMS 0.009992065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027558335 RMS 0.007865641 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.81D-02 DEPred=-3.96D-02 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 8.4853D-01 2.3405D+00 Trust test= 7.08D-01 RLast= 7.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00938 0.01284 0.01561 0.01861 Eigenvalues --- 0.02071 0.02074 0.02104 0.02111 0.02117 Eigenvalues --- 0.02118 0.02135 0.02281 0.04282 0.06284 Eigenvalues --- 0.09971 0.12023 0.14707 0.15989 0.15994 Eigenvalues --- 0.15999 0.16000 0.16012 0.17575 0.18457 Eigenvalues --- 0.21998 0.22554 0.23621 0.24541 0.25744 Eigenvalues --- 0.26937 0.31355 0.32431 0.32681 0.32918 Eigenvalues --- 0.32990 0.34385 0.34875 0.34897 0.34994 Eigenvalues --- 0.35005 0.35677 0.41227 0.41530 0.45064 Eigenvalues --- 0.45671 0.46057 0.47703 0.891431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.97501303D-02 EMin= 3.74142368D-03 Quartic linear search produced a step of 0.19503. Iteration 1 RMS(Cart)= 0.14003531 RMS(Int)= 0.02402633 Iteration 2 RMS(Cart)= 0.02986086 RMS(Int)= 0.00517440 Iteration 3 RMS(Cart)= 0.00144429 RMS(Int)= 0.00498953 Iteration 4 RMS(Cart)= 0.00000634 RMS(Int)= 0.00498953 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00498953 Iteration 1 RMS(Cart)= 0.00076177 RMS(Int)= 0.00010330 Iteration 2 RMS(Cart)= 0.00004353 RMS(Int)= 0.00010604 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00010636 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59965 -0.00882 -0.00544 -0.02335 -0.02849 2.57116 R2 2.67510 0.01362 0.00392 0.03268 0.03702 2.71212 R3 2.06186 -0.00011 0.00048 0.00022 0.00070 2.06257 R4 2.71205 0.01322 0.00759 0.03455 0.04206 2.75411 R5 2.05746 0.00044 0.00017 0.00144 0.00161 2.05907 R6 2.72445 -0.00651 0.00620 -0.01577 -0.01153 2.71292 R7 2.62440 -0.00056 -0.02508 -0.02641 -0.05098 2.57342 R8 2.69753 0.01791 0.00753 0.04510 0.05231 2.74983 R9 2.63351 0.00866 -0.02222 0.00641 -0.01781 2.61569 R10 2.59893 -0.00681 -0.00510 -0.01786 -0.02283 2.57610 R11 2.06087 0.00051 0.00028 0.00165 0.00193 2.06279 R12 2.05505 0.00013 -0.00019 0.00025 0.00006 2.05510 R13 2.02128 0.00701 -0.00811 0.01334 0.00523 2.02651 R14 4.65390 -0.02556 0.00000 0.00000 0.00000 4.65390 R15 2.00376 0.00868 -0.01231 0.01427 0.00196 2.00572 R16 2.06130 0.00013 -0.00362 -0.00228 -0.00590 2.05541 R17 3.80849 -0.01716 0.00000 0.00000 0.00000 3.80849 R18 2.03285 0.00717 -0.00743 0.01440 0.00696 2.03982 R19 2.81338 0.00200 -0.04544 -0.03323 -0.07823 2.73515 R20 2.70525 0.00390 -0.00698 -0.00014 -0.00712 2.69813 A1 2.10346 0.00076 0.00006 0.00214 0.00217 2.10563 A2 2.09350 0.00080 0.00062 0.00592 0.00656 2.10005 A3 2.08622 -0.00156 -0.00067 -0.00806 -0.00872 2.07750 A4 2.12682 -0.00075 0.00348 -0.00344 -0.00044 2.12638 A5 2.08530 0.00185 -0.00043 0.01081 0.01060 2.09591 A6 2.07103 -0.00112 -0.00304 -0.00751 -0.01037 2.06066 A7 2.04458 0.00203 -0.00326 0.00702 0.00360 2.04818 A8 2.05530 0.01366 -0.00345 0.05846 0.05649 2.11178 A9 2.18331 -0.01569 0.00694 -0.06538 -0.06192 2.12138 A10 2.08238 -0.00186 -0.00352 -0.00748 -0.00968 2.07270 A11 2.21714 -0.01796 0.02015 -0.06123 -0.04641 2.17073 A12 1.98348 0.01984 -0.01664 0.06928 0.05626 2.03974 A13 2.11965 -0.00076 0.00379 -0.00100 0.00171 2.12135 A14 2.08514 -0.00074 -0.00183 -0.00585 -0.00725 2.07789 A15 2.07797 0.00150 -0.00204 0.00655 0.00495 2.08291 A16 2.08906 0.00055 -0.00057 0.00192 0.00112 2.09019 A17 2.09525 -0.00169 -0.00021 -0.00927 -0.00937 2.08588 A18 2.09887 0.00114 0.00078 0.00736 0.00825 2.10712 A19 2.08124 0.00232 0.01407 0.04309 0.03599 2.11723 A20 2.14523 0.00185 0.02928 0.05556 0.06377 2.20900 A21 1.90232 0.00165 0.00741 0.03632 0.02185 1.92417 A22 2.10200 0.00225 0.01780 0.04185 0.05137 2.15338 A23 2.03218 -0.00565 -0.01378 -0.06925 -0.08980 1.94238 A24 2.08680 0.00369 0.00701 0.02473 0.01757 2.10437 A25 1.47046 -0.00056 -0.00260 -0.03873 -0.03646 1.43400 A26 1.98192 -0.00086 0.00706 0.01700 0.01291 1.99483 A27 1.62567 -0.00421 -0.03139 -0.05567 -0.08258 1.54309 A28 2.03290 0.02378 0.01865 0.10661 0.12526 2.15816 A29 1.94326 0.02756 -0.00760 0.08428 0.06866 2.01192 D1 0.01447 0.00082 0.00234 0.02324 0.02638 0.04084 D2 -3.13711 -0.00039 0.00372 0.00700 0.01201 -3.12511 D3 -3.12498 0.00120 0.00112 0.02268 0.02380 -3.10118 D4 0.00663 0.00000 0.00250 0.00644 0.00943 0.01606 D5 0.01077 0.00033 -0.00118 0.00061 -0.00098 0.00979 D6 -3.12826 0.00018 0.00031 -0.00228 -0.00257 -3.13084 D7 -3.13296 -0.00005 0.00005 0.00119 0.00158 -3.13138 D8 0.01119 -0.00020 0.00154 -0.00170 -0.00001 0.01118 D9 -0.02213 -0.00136 0.00013 -0.02281 -0.02272 -0.04486 D10 3.11737 -0.00008 0.00947 0.03089 0.04349 -3.12232 D11 3.12937 -0.00018 -0.00127 -0.00680 -0.00875 3.12062 D12 -0.01431 0.00110 0.00807 0.04690 0.05747 0.04315 D13 0.00559 0.00081 -0.00368 -0.00032 -0.00483 0.00075 D14 3.12521 0.00214 -0.01101 0.03490 0.02255 -3.13542 D15 -3.13375 -0.00062 -0.01343 -0.05857 -0.07160 3.07784 D16 -0.01412 0.00071 -0.02076 -0.02335 -0.04421 -0.05833 D17 0.37344 -0.00051 0.00039 -0.05049 -0.04814 0.32530 D18 -2.13603 -0.01183 -0.06620 -0.31173 -0.38068 -2.51671 D19 -2.77042 0.00091 0.01020 0.00802 0.02097 -2.74945 D20 1.00330 -0.01040 -0.05638 -0.25322 -0.31157 0.69172 D21 0.01903 0.00027 0.00486 0.02364 0.02977 0.04880 D22 3.12899 0.00020 -0.00095 0.01265 0.01249 3.14147 D23 -3.10342 -0.00045 0.01156 -0.00559 0.00561 -3.09781 D24 0.00653 -0.00053 0.00575 -0.01658 -0.01167 -0.00514 D25 -1.00620 0.01087 0.02719 0.20280 0.23274 -0.77347 D26 0.72767 0.00766 0.02655 0.13046 0.15123 0.87890 D27 2.65866 0.00016 -0.02549 0.01768 -0.01202 2.64664 D28 2.11448 0.01193 0.02013 0.23561 0.25898 2.37345 D29 -2.43483 0.00872 0.01948 0.16327 0.17746 -2.25736 D30 -0.50384 0.00122 -0.03256 0.05049 0.01422 -0.48963 D31 -0.02747 -0.00086 -0.00244 -0.02407 -0.02724 -0.05471 D32 3.11156 -0.00071 -0.00393 -0.02120 -0.02565 3.08590 D33 -3.13755 -0.00074 0.00334 -0.01290 -0.00969 3.13594 D34 0.00147 -0.00059 0.00185 -0.01003 -0.00810 -0.00663 D35 -0.18143 0.00174 -0.04038 -0.00592 -0.04437 -0.22579 D36 1.93450 0.00296 -0.02395 0.00858 -0.01620 1.91830 D37 -2.36993 0.00244 -0.01562 0.02981 0.00850 -2.36142 D38 -2.52492 0.00769 -0.01636 0.10635 0.08999 -2.43493 Item Value Threshold Converged? Maximum Force 0.028638 0.000450 NO RMS Force 0.007218 0.000300 NO Maximum Displacement 0.573762 0.001800 NO RMS Displacement 0.160519 0.001200 NO Predicted change in Energy=-2.111365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655555 1.590399 -0.137891 2 6 0 -0.451230 1.021901 0.140746 3 6 0 0.705469 1.820914 0.525026 4 6 0 0.544453 3.247324 0.545433 5 6 0 -0.748260 3.811117 0.186981 6 6 0 -1.815269 3.016407 -0.110133 7 1 0 2.131916 0.246575 0.430488 8 1 0 -2.515410 0.965838 -0.386620 9 1 0 -0.336306 -0.060944 0.101998 10 6 0 1.908852 1.236055 0.778592 11 6 0 1.545946 4.142102 0.880538 12 1 0 -0.876113 4.895096 0.200972 13 1 0 -2.788621 3.450765 -0.326018 14 1 0 2.210996 4.005222 1.730249 15 16 0 3.271187 2.496135 -0.840453 16 8 0 3.236469 3.768284 -0.151007 17 8 0 4.426914 1.659900 -0.900312 18 1 0 2.615440 1.535480 1.511806 19 1 0 1.551004 5.139910 0.468822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360599 0.000000 3 C 2.463134 1.457410 0.000000 4 C 2.837670 2.471370 1.435614 0.000000 5 C 2.420808 2.805368 2.487671 1.455149 0.000000 6 C 1.435192 2.429320 2.861249 2.459955 1.363212 7 H 4.058800 2.712512 2.126554 3.396726 4.589190 8 H 1.091463 2.131219 3.454897 3.928952 3.398153 9 H 2.127181 1.089615 2.192176 3.452102 3.894840 10 C 3.697364 2.454118 1.361795 2.441546 3.747157 11 C 4.218768 3.777785 2.494134 1.384164 2.419495 12 H 3.412240 3.896895 3.472320 2.202684 1.091583 13 H 2.186365 3.403035 3.948335 3.451116 2.134500 14 H 4.926615 4.302810 2.913825 2.180725 3.343135 15 S 5.058334 4.122197 2.983851 3.149610 4.352097 16 O 5.354928 4.607262 3.264235 2.829023 3.999267 17 O 6.130461 5.028631 3.988316 4.436620 5.708972 18 H 4.578856 3.398240 2.168686 2.855394 4.271787 19 H 4.821738 4.590706 3.425467 2.144970 2.670533 6 7 8 9 10 6 C 0.000000 7 H 4.852268 0.000000 8 H 2.184370 4.773117 0.000000 9 H 3.420879 2.508903 2.457950 0.000000 10 C 4.222387 1.072383 4.583102 2.679687 0.000000 11 C 3.680541 3.964976 5.309327 4.670610 2.930392 12 H 2.123269 5.541630 4.297862 4.986333 4.634464 13 H 1.087514 5.920373 2.500635 4.304549 5.309553 14 H 4.536030 3.977820 6.004823 5.066917 2.943675 15 S 5.164889 2.823783 6.002705 4.521159 2.462735 16 O 5.107547 3.736389 6.402602 5.243254 3.006477 17 O 6.436562 3.005916 6.995817 5.162771 3.055978 18 H 4.945201 1.750520 5.500376 3.639909 1.061379 19 H 4.021971 4.927845 5.889854 5.544852 3.932441 11 12 13 14 15 11 C 0.000000 12 H 2.625868 0.000000 13 H 4.552164 2.453873 0.000000 14 H 1.087674 3.558203 5.434319 0.000000 15 S 2.940659 4.903027 6.156072 3.163835 0.000000 16 O 2.015364 4.278659 6.035988 2.155657 1.447378 17 O 4.199134 6.308836 7.456604 4.163012 1.427787 18 H 2.887351 5.019587 6.020780 2.512153 2.624116 19 H 1.079424 2.454094 4.724122 1.820523 3.415081 16 17 18 19 16 O 0.000000 17 O 2.534541 0.000000 18 H 2.852374 3.019144 0.000000 19 H 2.259721 4.717611 3.900353 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930501 -1.000659 -0.382475 2 6 0 -1.771326 -1.509817 0.115822 3 6 0 -0.674417 -0.649891 0.541689 4 6 0 -0.838249 0.765185 0.363616 5 6 0 -2.074824 1.258319 -0.223886 6 6 0 -3.093985 0.414946 -0.553099 7 1 0 0.754046 -2.199312 0.826328 8 1 0 -3.750619 -1.665705 -0.658898 9 1 0 -1.651217 -2.587051 0.227190 10 6 0 0.487061 -1.178391 1.017234 11 6 0 0.110953 1.711416 0.709410 12 1 0 -2.204577 2.333403 -0.361402 13 1 0 -4.032015 0.802690 -0.943538 14 1 0 0.661512 1.691779 1.647245 15 16 0 2.044698 -0.104653 -0.559446 16 8 0 1.920357 1.242061 -0.043885 17 8 0 3.199437 -0.922056 -0.367074 18 1 0 1.093309 -0.778786 1.791381 19 1 0 0.167776 2.650743 0.180644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0707860 0.6558206 0.5524747 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.8430930728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.022212 -0.003474 -0.004492 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140175832047E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004244214 -0.008199060 0.000182962 2 6 -0.005107063 -0.000661506 -0.007401310 3 6 -0.005330535 -0.004357572 0.005911599 4 6 -0.004587131 0.021109803 0.005463048 5 6 -0.006874640 -0.003933699 -0.008649753 6 6 0.004354374 0.009309130 0.001111699 7 1 -0.001921569 -0.008924407 0.003100216 8 1 -0.000607175 0.001668401 0.000196660 9 1 0.001870208 0.000371518 0.001252354 10 6 0.010047841 -0.004647267 -0.012418047 11 6 0.000832831 -0.003134514 0.007981337 12 1 0.003066539 -0.000517040 0.000317765 13 1 -0.000578726 -0.001675576 0.000039674 14 1 0.004357793 -0.004223618 -0.004820280 15 16 0.008152020 -0.014154524 0.001178906 16 8 -0.013682316 0.011167667 0.001989577 17 8 -0.001828099 -0.004132312 -0.002091747 18 1 0.006100805 0.008906248 0.003534449 19 1 -0.002509371 0.006028328 0.003120890 ------------------------------------------------------------------- Cartesian Forces: Max 0.021109803 RMS 0.006359728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015784650 RMS 0.004426635 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.98D-02 DEPred=-2.11D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 1.4270D+00 2.1715D+00 Trust test= 9.40D-01 RLast= 7.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00869 0.01397 0.01523 0.01880 Eigenvalues --- 0.01980 0.02076 0.02099 0.02115 0.02118 Eigenvalues --- 0.02122 0.02157 0.02315 0.04664 0.06945 Eigenvalues --- 0.10127 0.12135 0.14856 0.15983 0.15987 Eigenvalues --- 0.15998 0.16000 0.16187 0.17342 0.17968 Eigenvalues --- 0.21989 0.22472 0.23624 0.24199 0.24513 Eigenvalues --- 0.26600 0.28299 0.32306 0.32684 0.32892 Eigenvalues --- 0.33003 0.34483 0.34890 0.34906 0.34996 Eigenvalues --- 0.35007 0.35680 0.41443 0.41729 0.44127 Eigenvalues --- 0.45731 0.46020 0.47997 0.891291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52439230D-02 EMin= 3.28385668D-03 Quartic linear search produced a step of 0.41091. Iteration 1 RMS(Cart)= 0.12020686 RMS(Int)= 0.02081075 Iteration 2 RMS(Cart)= 0.03125351 RMS(Int)= 0.00327669 Iteration 3 RMS(Cart)= 0.00084851 RMS(Int)= 0.00320486 Iteration 4 RMS(Cart)= 0.00001131 RMS(Int)= 0.00320486 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00320486 Iteration 1 RMS(Cart)= 0.00115957 RMS(Int)= 0.00016853 Iteration 2 RMS(Cart)= 0.00007511 RMS(Int)= 0.00017354 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00017420 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00017425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57116 -0.00291 -0.01171 -0.00443 -0.01578 2.55538 R2 2.71212 0.00664 0.01521 0.01285 0.02868 2.74080 R3 2.06257 -0.00052 0.00029 -0.00175 -0.00146 2.06111 R4 2.75411 0.00160 0.01728 0.00075 0.01782 2.77193 R5 2.05907 -0.00022 0.00066 -0.00097 -0.00031 2.05876 R6 2.71292 0.01333 -0.00474 0.04028 0.03277 2.74569 R7 2.57342 0.01246 -0.02095 0.04492 0.02430 2.59772 R8 2.74983 0.00013 0.02149 -0.00573 0.01540 2.76523 R9 2.61569 -0.00301 -0.00732 -0.02099 -0.03064 2.58505 R10 2.57610 -0.00410 -0.00938 -0.00919 -0.01831 2.55778 R11 2.06279 -0.00087 0.00079 -0.00313 -0.00234 2.06046 R12 2.05510 -0.00016 0.00002 -0.00064 -0.00061 2.05449 R13 2.02651 0.00683 0.00215 0.02029 0.02244 2.04895 R14 4.65390 -0.00710 0.00000 0.00000 0.00000 4.65390 R15 2.00572 0.00902 0.00080 0.02814 0.02894 2.03466 R16 2.05541 -0.00057 -0.00242 -0.00259 -0.00502 2.05039 R17 3.80849 -0.00040 0.00000 0.00000 0.00000 3.80849 R18 2.03982 0.00437 0.00286 0.01179 0.01465 2.05447 R19 2.73515 0.01578 -0.03215 0.04594 0.01428 2.74943 R20 2.69813 0.00103 -0.00293 -0.00028 -0.00320 2.69493 A1 2.10563 0.00124 0.00089 0.00481 0.00568 2.11131 A2 2.10005 0.00112 0.00269 0.00849 0.01119 2.11124 A3 2.07750 -0.00236 -0.00358 -0.01330 -0.01687 2.06063 A4 2.12638 -0.00088 -0.00018 -0.00324 -0.00417 2.12220 A5 2.09591 0.00267 0.00436 0.01575 0.02049 2.11640 A6 2.06066 -0.00180 -0.00426 -0.01250 -0.01643 2.04423 A7 2.04818 -0.00092 0.00148 -0.00492 -0.00316 2.04502 A8 2.11178 -0.00126 0.02321 -0.01616 0.00963 2.12141 A9 2.12138 0.00217 -0.02545 0.02165 -0.00771 2.11368 A10 2.07270 -0.00087 -0.00398 0.00153 -0.00141 2.07129 A11 2.17073 -0.00700 -0.01907 -0.02757 -0.05299 2.11774 A12 2.03974 0.00786 0.02312 0.02589 0.05332 2.09306 A13 2.12135 -0.00034 0.00070 -0.00384 -0.00429 2.11707 A14 2.07789 -0.00290 -0.00298 -0.01800 -0.02045 2.05744 A15 2.08291 0.00324 0.00203 0.02198 0.02456 2.10748 A16 2.09019 0.00175 0.00046 0.00581 0.00615 2.09634 A17 2.08588 -0.00267 -0.00385 -0.01378 -0.01757 2.06832 A18 2.10712 0.00092 0.00339 0.00796 0.01141 2.11852 A19 2.11723 0.00108 0.01479 -0.00180 0.00666 2.12389 A20 2.20900 -0.00481 0.02620 -0.04271 -0.02281 2.18619 A21 1.92417 0.00317 0.00898 0.01170 0.01412 1.93829 A22 2.15338 0.00071 0.02111 -0.00049 0.01431 2.16769 A23 1.94238 -0.00729 -0.03690 -0.05585 -0.10264 1.83974 A24 2.10437 0.00033 0.00722 0.00991 0.00872 2.11309 A25 1.43400 0.00056 -0.01498 -0.01110 -0.02424 1.40976 A26 1.99483 -0.00021 0.00530 0.00334 0.00242 1.99725 A27 1.54309 0.00405 -0.03393 0.02244 -0.00327 1.53983 A28 2.15816 0.01301 0.05147 0.04393 0.09540 2.25356 A29 2.01192 0.01191 0.02821 0.02544 0.04075 2.05268 D1 0.04084 0.00021 0.01084 -0.00281 0.00883 0.04967 D2 -3.12511 -0.00006 0.00493 -0.00239 0.00378 -3.12133 D3 -3.10118 0.00022 0.00978 -0.00302 0.00671 -3.09447 D4 0.01606 -0.00005 0.00388 -0.00260 0.00166 0.01771 D5 0.00979 -0.00015 -0.00040 -0.00675 -0.00762 0.00216 D6 -3.13084 -0.00012 -0.00106 -0.00283 -0.00466 -3.13550 D7 -3.13138 -0.00017 0.00065 -0.00655 -0.00557 -3.13695 D8 0.01118 -0.00013 0.00000 -0.00262 -0.00261 0.00858 D9 -0.04486 0.00023 -0.00934 0.01893 0.00965 -0.03521 D10 -3.12232 0.00050 0.01787 0.00820 0.02889 -3.09343 D11 3.12062 0.00044 -0.00360 0.01814 0.01401 3.13463 D12 0.04315 0.00071 0.02361 0.00741 0.03325 0.07641 D13 0.00075 -0.00056 -0.00199 -0.02476 -0.02802 -0.02727 D14 -3.13542 0.00095 0.00927 0.00920 0.01675 -3.11867 D15 3.07784 -0.00097 -0.02942 -0.01545 -0.04650 3.03134 D16 -0.05833 0.00054 -0.01817 0.01851 -0.00172 -0.06005 D17 0.32530 -0.00637 -0.01978 -0.26228 -0.28209 0.04322 D18 -2.51671 -0.00445 -0.15643 -0.11783 -0.27575 -2.79246 D19 -2.74945 -0.00597 0.00862 -0.27241 -0.26230 -3.01175 D20 0.69172 -0.00404 -0.12803 -0.12795 -0.25596 0.43577 D21 0.04880 0.00059 0.01223 0.01612 0.03002 0.07882 D22 3.14147 0.00080 0.00513 0.02024 0.02661 -3.11510 D23 -3.09781 -0.00086 0.00231 -0.01546 -0.01443 -3.11224 D24 -0.00514 -0.00065 -0.00480 -0.01135 -0.01784 -0.02298 D25 -0.77347 0.00583 0.09563 0.15842 0.25450 -0.51897 D26 0.87890 0.00180 0.06214 0.10532 0.15915 1.03805 D27 2.64664 0.00216 -0.00494 0.10096 0.09113 2.73778 D28 2.37345 0.00734 0.10641 0.19186 0.29998 2.67344 D29 -2.25736 0.00332 0.07292 0.13876 0.20463 -2.05273 D30 -0.48963 0.00368 0.00584 0.13440 0.13662 -0.35301 D31 -0.05471 -0.00028 -0.01119 -0.00006 -0.01218 -0.06689 D32 3.08590 -0.00032 -0.01054 -0.00405 -0.01524 3.07066 D33 3.13594 -0.00033 -0.00398 -0.00309 -0.00741 3.12853 D34 -0.00663 -0.00037 -0.00333 -0.00707 -0.01048 -0.01711 D35 -0.22579 -0.00221 -0.01823 -0.19046 -0.21034 -0.43613 D36 1.91830 -0.00188 -0.00666 -0.20004 -0.20617 1.71213 D37 -2.36142 -0.00281 0.00349 -0.19931 -0.20065 -2.56207 D38 -2.43493 0.00155 0.03698 0.06570 0.10268 -2.33225 Item Value Threshold Converged? Maximum Force 0.015751 0.000450 NO RMS Force 0.004409 0.000300 NO Maximum Displacement 0.581705 0.001800 NO RMS Displacement 0.146330 0.001200 NO Predicted change in Energy=-1.401877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595541 1.586354 -0.207128 2 6 0 -0.412532 1.024261 0.129209 3 6 0 0.720568 1.834903 0.588085 4 6 0 0.534353 3.275430 0.624008 5 6 0 -0.742713 3.829819 0.173462 6 6 0 -1.770965 3.025902 -0.184918 7 1 0 2.122728 0.209284 0.738313 8 1 0 -2.444877 0.970449 -0.505287 9 1 0 -0.269863 -0.055303 0.096212 10 6 0 1.939736 1.269035 0.876353 11 6 0 1.543181 4.113737 1.012329 12 1 0 -0.859434 4.913866 0.182092 13 1 0 -2.740852 3.434672 -0.457326 14 1 0 2.321019 3.845251 1.719543 15 16 0 3.097512 2.472544 -0.933671 16 8 0 3.051111 3.771681 -0.280279 17 8 0 4.206767 1.594214 -1.112078 18 1 0 2.703650 1.716952 1.488788 19 1 0 1.558035 5.155431 0.701511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352251 0.000000 3 C 2.461402 1.466841 0.000000 4 C 2.842572 2.491822 1.452957 0.000000 5 C 2.430082 2.825267 2.508545 1.463297 0.000000 6 C 1.450368 2.439382 2.867708 2.455833 1.353521 7 H 4.076236 2.731801 2.152035 3.455033 4.651675 8 H 1.090692 2.129767 3.458726 3.932436 3.396183 9 H 2.131777 1.089450 2.189925 3.466859 3.914553 10 C 3.711173 2.480182 1.374654 2.462600 3.774547 11 C 4.210263 3.761592 2.459626 1.367949 2.451453 12 H 3.430114 3.915552 3.484430 2.195997 1.090347 13 H 2.188747 3.402231 3.953932 3.452768 2.132274 14 H 4.914685 4.237859 2.807694 2.171882 3.431773 15 S 4.830936 3.943050 2.893474 3.104959 4.220813 16 O 5.135404 4.439912 3.152236 2.719939 3.821304 17 O 5.872459 4.817008 3.886138 4.396261 5.581031 18 H 4.623444 3.469707 2.181237 2.807588 4.251084 19 H 4.848606 4.612725 3.426386 2.142040 2.707310 6 7 8 9 10 6 C 0.000000 7 H 4.893520 0.000000 8 H 2.186706 4.794677 0.000000 9 H 3.438919 2.491343 2.478841 0.000000 10 C 4.240540 1.084257 4.606833 2.691620 0.000000 11 C 3.687865 3.956730 5.299813 4.637596 2.875426 12 H 2.128378 5.597835 4.305422 5.004759 4.647810 13 H 1.087189 5.957104 2.482397 4.311857 5.326968 14 H 4.587226 3.771258 5.994008 4.956027 2.737377 15 S 4.956703 2.977932 5.758287 4.334730 2.462735 16 O 4.880337 3.819698 6.172796 5.080986 2.972572 17 O 6.216321 3.112105 6.708327 4.921493 3.032991 18 H 4.953466 1.781501 5.571439 3.731211 1.076694 19 H 4.050048 4.978413 5.915551 5.555119 3.909007 11 12 13 14 15 11 C 0.000000 12 H 2.664968 0.000000 13 H 4.579733 2.477218 0.000000 14 H 1.085021 3.690661 5.525385 0.000000 15 S 2.982679 4.781464 5.936252 3.086553 0.000000 16 O 2.015364 4.100089 5.804460 2.130196 1.454933 17 O 4.237429 6.193655 7.217022 4.079374 1.426093 18 H 2.705233 4.962185 6.031627 2.174698 2.567948 19 H 1.087177 2.484413 4.773295 1.826227 3.498812 16 17 18 19 16 O 0.000000 17 O 2.601691 0.000000 18 H 2.733540 3.006482 0.000000 19 H 2.260077 4.794492 3.708824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786100 -1.074617 -0.420657 2 6 0 -1.656135 -1.527630 0.168020 3 6 0 -0.619676 -0.608798 0.650849 4 6 0 -0.836292 0.810837 0.429946 5 6 0 -2.042057 1.234636 -0.282629 6 6 0 -2.989982 0.342388 -0.653239 7 1 0 0.774766 -2.131129 1.258545 8 1 0 -3.569674 -1.764434 -0.736523 9 1 0 -1.489812 -2.592345 0.328086 10 6 0 0.553279 -1.071441 1.198400 11 6 0 0.087314 1.740839 0.821525 12 1 0 -2.179175 2.301104 -0.463459 13 1 0 -3.915897 0.662917 -1.124326 14 1 0 0.755843 1.617872 1.667231 15 16 0 1.945274 -0.114341 -0.593632 16 8 0 1.777414 1.267026 -0.168807 17 8 0 3.085092 -0.962152 -0.468038 18 1 0 1.208677 -0.502484 1.835591 19 1 0 0.128739 2.721687 0.354435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9308571 0.6942963 0.5894972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.3331467570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.016882 -0.003618 -0.007142 Ang= 2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.262798102591E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001111146 0.000919161 -0.000659422 2 6 0.004769139 0.000247525 0.000605828 3 6 0.006828825 -0.008412016 0.005550674 4 6 -0.008062286 0.005469487 0.000877955 5 6 0.002988640 -0.002370667 -0.000632415 6 6 0.000007058 -0.001222710 -0.000276939 7 1 -0.000674702 0.001318937 -0.000131510 8 1 -0.000361339 0.001067555 -0.000323534 9 1 0.000530149 0.000300322 0.000582214 10 6 -0.010809444 -0.000159381 -0.006933081 11 6 0.002942483 0.006086676 0.001397027 12 1 0.001728418 -0.000155030 0.000125406 13 1 -0.000328043 -0.001103636 -0.000672141 14 1 0.000620740 -0.000798343 -0.000262236 15 16 0.008007391 -0.003510319 0.001043026 16 8 -0.001920359 -0.003818457 -0.007474625 17 8 -0.002690741 0.001465025 0.000342991 18 1 0.000136999 0.002425678 0.000532343 19 1 -0.002601783 0.002250195 0.006308438 ------------------------------------------------------------------- Cartesian Forces: Max 0.010809444 RMS 0.003573480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012924246 RMS 0.002581761 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.14D-02 DEPred=-1.40D-02 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 2.4000D+00 2.5502D+00 Trust test= 8.12D-01 RLast= 8.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.01320 0.01373 0.01542 0.01945 Eigenvalues --- 0.01976 0.02078 0.02100 0.02117 0.02118 Eigenvalues --- 0.02123 0.02166 0.02716 0.04758 0.07316 Eigenvalues --- 0.10276 0.11993 0.13943 0.15353 0.15981 Eigenvalues --- 0.16000 0.16001 0.16009 0.17156 0.17701 Eigenvalues --- 0.20669 0.21985 0.22547 0.24205 0.24577 Eigenvalues --- 0.26756 0.27942 0.32186 0.32678 0.32893 Eigenvalues --- 0.32997 0.34861 0.34898 0.34977 0.35003 Eigenvalues --- 0.35042 0.37182 0.41537 0.42445 0.45056 Eigenvalues --- 0.45764 0.46015 0.47035 0.891931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.73887820D-03 EMin= 3.60617352D-03 Quartic linear search produced a step of 0.24327. Iteration 1 RMS(Cart)= 0.07695969 RMS(Int)= 0.01840492 Iteration 2 RMS(Cart)= 0.04353739 RMS(Int)= 0.00271257 Iteration 3 RMS(Cart)= 0.00201416 RMS(Int)= 0.00233167 Iteration 4 RMS(Cart)= 0.00001591 RMS(Int)= 0.00233166 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00233166 Iteration 1 RMS(Cart)= 0.00101795 RMS(Int)= 0.00015060 Iteration 2 RMS(Cart)= 0.00006671 RMS(Int)= 0.00015513 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00015573 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55538 0.00123 -0.00384 0.00225 -0.00138 2.55400 R2 2.74080 -0.00146 0.00698 -0.00216 0.00525 2.74604 R3 2.06111 -0.00023 -0.00035 -0.00068 -0.00103 2.06008 R4 2.77193 -0.00414 0.00434 -0.00787 -0.00373 2.76820 R5 2.05876 -0.00025 -0.00008 -0.00073 -0.00081 2.05795 R6 2.74569 0.00377 0.00797 0.01016 0.01595 2.76164 R7 2.59772 -0.01292 0.00591 -0.04494 -0.03862 2.55910 R8 2.76523 -0.00415 0.00375 -0.00768 -0.00413 2.76110 R9 2.58505 0.00473 -0.00745 0.01213 0.00263 2.58768 R10 2.55778 0.00152 -0.00446 0.00265 -0.00158 2.55621 R11 2.06046 -0.00034 -0.00057 -0.00074 -0.00131 2.05915 R12 2.05449 0.00005 -0.00015 0.00013 -0.00002 2.05447 R13 2.04895 -0.00139 0.00546 -0.00653 -0.00107 2.04788 R14 4.65390 -0.00024 0.00000 0.00000 0.00000 4.65390 R15 2.03466 0.00141 0.00704 0.00310 0.01014 2.04480 R16 2.05039 0.00047 -0.00122 0.00096 -0.00026 2.05013 R17 3.80849 0.00762 0.00000 0.00000 0.00000 3.80849 R18 2.05447 0.00032 0.00356 0.00030 0.00386 2.05833 R19 2.74943 0.00135 0.00347 -0.00423 -0.00023 2.74919 R20 2.69493 -0.00304 -0.00078 -0.00610 -0.00688 2.68805 A1 2.11131 -0.00036 0.00138 -0.00102 0.00035 2.11166 A2 2.11124 0.00133 0.00272 0.00782 0.01053 2.12177 A3 2.06063 -0.00097 -0.00410 -0.00682 -0.01095 2.04968 A4 2.12220 -0.00061 -0.00101 -0.00166 -0.00325 2.11895 A5 2.11640 0.00106 0.00498 0.00539 0.01066 2.12706 A6 2.04423 -0.00044 -0.00400 -0.00348 -0.00722 2.03701 A7 2.04502 0.00167 -0.00077 0.00519 0.00486 2.04988 A8 2.12141 -0.00258 0.00234 -0.01295 -0.00869 2.11272 A9 2.11368 0.00080 -0.00187 0.00481 -0.00050 2.11318 A10 2.07129 -0.00167 -0.00034 -0.00595 -0.00558 2.06571 A11 2.11774 -0.00009 -0.01289 -0.00391 -0.02296 2.09478 A12 2.09306 0.00170 0.01297 0.00754 0.02382 2.11689 A13 2.11707 0.00062 -0.00104 0.00277 0.00099 2.11805 A14 2.05744 -0.00200 -0.00498 -0.01076 -0.01559 2.04185 A15 2.10748 0.00141 0.00598 0.00948 0.01562 2.12309 A16 2.09634 0.00036 0.00150 0.00134 0.00283 2.09917 A17 2.06832 -0.00145 -0.00427 -0.00865 -0.01298 2.05534 A18 2.11852 0.00109 0.00277 0.00737 0.01009 2.12862 A19 2.12389 0.00059 0.00162 0.00823 0.00949 2.13338 A20 2.18619 -0.00229 -0.00555 -0.00999 -0.01590 2.17029 A21 1.93829 0.00171 0.00344 0.01500 0.01807 1.95636 A22 2.16769 0.00091 0.00348 -0.00170 0.00068 2.16837 A23 1.83974 -0.00519 -0.02497 -0.02373 -0.05777 1.78197 A24 2.11309 -0.00041 0.00212 0.01018 0.01218 2.12527 A25 1.40976 0.00054 -0.00590 0.01190 0.00610 1.41586 A26 1.99725 -0.00069 0.00059 -0.01357 -0.01413 1.98312 A27 1.53983 0.00674 -0.00080 0.05804 0.06491 1.60474 A28 2.25356 0.00128 0.02321 0.00520 0.02841 2.28197 A29 2.05268 0.00812 0.00991 0.03176 0.02939 2.08207 D1 0.04967 -0.00007 0.00215 -0.00531 -0.00258 0.04709 D2 -3.12133 0.00039 0.00092 0.00513 0.00692 -3.11441 D3 -3.09447 -0.00045 0.00163 -0.01454 -0.01297 -3.10744 D4 0.01771 0.00001 0.00040 -0.00410 -0.00347 0.01424 D5 0.00216 -0.00021 -0.00185 -0.00033 -0.00248 -0.00032 D6 -3.13550 -0.00051 -0.00113 -0.01649 -0.01814 3.12955 D7 -3.13695 0.00015 -0.00135 0.00862 0.00746 -3.12949 D8 0.00858 -0.00015 -0.00063 -0.00754 -0.00819 0.00038 D9 -0.03521 0.00032 0.00235 0.00355 0.00597 -0.02924 D10 -3.09343 0.00170 0.00703 0.04319 0.05174 -3.04170 D11 3.13463 -0.00015 0.00341 -0.00661 -0.00335 3.13128 D12 0.07641 0.00123 0.00809 0.03302 0.04242 0.11883 D13 -0.02727 -0.00035 -0.00682 0.00330 -0.00453 -0.03180 D14 -3.11867 0.00100 0.00407 0.05655 0.05938 -3.05929 D15 3.03134 -0.00190 -0.01131 -0.03705 -0.05073 2.98062 D16 -0.06005 -0.00055 -0.00042 0.01619 0.01318 -0.04687 D17 0.04322 -0.00076 -0.06862 0.05102 -0.01815 0.02506 D18 -2.79246 -0.00108 -0.06708 -0.00846 -0.07615 -2.86861 D19 -3.01175 0.00064 -0.06381 0.09224 0.02905 -2.98270 D20 0.43577 0.00033 -0.06227 0.03276 -0.02896 0.40681 D21 0.07882 0.00012 0.00730 -0.00879 -0.00018 0.07864 D22 -3.11510 0.00076 0.00647 0.02404 0.03130 -3.08381 D23 -3.11224 -0.00126 -0.00351 -0.06159 -0.06633 3.10462 D24 -0.02298 -0.00061 -0.00434 -0.02877 -0.03486 -0.05783 D25 -0.51897 -0.00001 0.06191 0.05332 0.11465 -0.40432 D26 1.03805 -0.00260 0.03872 0.05157 0.08341 1.12145 D27 2.73778 0.00214 0.02217 0.11076 0.12893 2.86671 D28 2.67344 0.00145 0.07298 0.10760 0.18135 2.85479 D29 -2.05273 -0.00115 0.04978 0.10585 0.15011 -1.90262 D30 -0.35301 0.00359 0.03324 0.16505 0.19564 -0.15736 D31 -0.06689 0.00009 -0.00296 0.00711 0.00348 -0.06341 D32 3.07066 0.00039 -0.00371 0.02371 0.01975 3.09041 D33 3.12853 -0.00047 -0.00180 -0.02605 -0.02852 3.10001 D34 -0.01711 -0.00017 -0.00255 -0.00945 -0.01225 -0.02935 D35 -0.43613 -0.00356 -0.05117 -0.23297 -0.28551 -0.72164 D36 1.71213 -0.00242 -0.05015 -0.23173 -0.28191 1.43022 D37 -2.56207 -0.00449 -0.04881 -0.25813 -0.30801 -2.87008 D38 -2.33225 0.00046 0.02498 0.17291 0.19789 -2.13436 Item Value Threshold Converged? Maximum Force 0.012940 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.333118 0.001800 NO RMS Displacement 0.073850 0.001200 NO Predicted change in Energy=-4.471172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582167 1.587793 -0.217644 2 6 0 -0.410354 1.023327 0.149564 3 6 0 0.707495 1.834133 0.638278 4 6 0 0.521538 3.283080 0.678935 5 6 0 -0.742294 3.834373 0.195566 6 6 0 -1.757124 3.030200 -0.195820 7 1 0 2.111923 0.223941 0.731357 8 1 0 -2.426322 0.984388 -0.551894 9 1 0 -0.255282 -0.054042 0.114977 10 6 0 1.914644 1.276822 0.895384 11 6 0 1.563186 4.097804 1.034305 12 1 0 -0.836085 4.919924 0.184107 13 1 0 -2.717729 3.428661 -0.512725 14 1 0 2.413038 3.778168 1.628069 15 16 0 3.079279 2.419973 -0.949039 16 8 0 2.880146 3.774328 -0.456557 17 8 0 4.256112 1.625042 -1.029810 18 1 0 2.695324 1.751655 1.474981 19 1 0 1.546556 5.168911 0.837181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351520 0.000000 3 C 2.456794 1.464866 0.000000 4 C 2.846652 2.501028 1.461397 0.000000 5 C 2.433773 2.830950 2.509750 1.461109 0.000000 6 C 1.453143 2.441438 2.863677 2.453863 1.352686 7 H 4.050555 2.709130 2.138644 3.448247 4.633448 8 H 1.090146 2.134874 3.458235 3.935582 3.393680 9 H 2.137026 1.089022 2.183114 3.472447 3.919624 10 C 3.682828 2.454817 1.354219 2.452074 3.753683 11 C 4.214354 3.758994 2.452194 1.369341 2.467411 12 H 3.438188 3.919937 3.480089 2.183404 1.089655 13 H 2.182973 3.398269 3.949619 3.454576 2.137434 14 H 4.915899 4.212679 2.769086 2.173417 3.465738 15 S 4.791298 3.916004 2.913442 3.152347 4.232619 16 O 4.974962 4.331602 3.111821 2.663400 3.681160 17 O 5.894617 4.850659 3.926693 4.428990 5.600603 18 H 4.603125 3.454335 2.158319 2.775662 4.218037 19 H 4.870931 4.635534 3.444464 2.152222 2.726077 6 7 8 9 10 6 C 0.000000 7 H 4.868704 0.000000 8 H 2.181734 4.777100 0.000000 9 H 3.444514 2.461882 2.497292 0.000000 10 C 4.212712 1.083689 4.585207 2.662483 0.000000 11 C 3.698303 3.924246 5.303354 4.624913 2.846184 12 H 2.136285 5.571579 4.308015 5.008238 4.620024 13 H 1.087181 5.928196 2.461894 4.311250 5.298308 14 H 4.612622 3.677947 5.998071 4.908688 2.653668 15 S 4.932597 2.929516 5.703532 4.286278 2.462735 16 O 4.703826 3.821852 5.995954 4.981363 2.999579 17 O 6.231294 3.108431 6.730065 4.947984 3.051246 18 H 4.924485 1.796453 5.561311 3.717019 1.082063 19 H 4.068842 4.978309 5.934941 5.572023 3.909889 11 12 13 14 15 11 C 0.000000 12 H 2.674924 0.000000 13 H 4.600793 2.500005 0.000000 14 H 1.084883 3.734359 5.570451 0.000000 15 S 3.007875 4.781616 5.900265 2.988320 0.000000 16 O 2.015364 3.941220 5.608819 2.136322 1.454809 17 O 4.198450 6.185493 7.221834 3.885511 1.422455 18 H 2.642035 4.916822 6.005370 2.051798 2.543608 19 H 1.089222 2.483038 4.799463 1.819467 3.618906 16 17 18 19 16 O 0.000000 17 O 2.615594 0.000000 18 H 2.802892 2.953992 0.000000 19 H 2.323162 4.835944 3.661160 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745163 -1.088672 -0.461845 2 6 0 -1.628211 -1.540746 0.150245 3 6 0 -0.623532 -0.617938 0.683986 4 6 0 -0.855810 0.812666 0.496637 5 6 0 -2.045293 1.231827 -0.241113 6 6 0 -2.963476 0.333529 -0.665094 7 1 0 0.796082 -2.129792 1.206282 8 1 0 -3.509497 -1.772166 -0.832045 9 1 0 -1.438232 -2.604211 0.287791 10 6 0 0.545128 -1.075650 1.192555 11 6 0 0.094115 1.718010 0.887902 12 1 0 -2.167875 2.300392 -0.415728 13 1 0 -3.874775 0.638406 -1.173568 14 1 0 0.850937 1.522069 1.640098 15 16 0 1.946973 -0.128395 -0.597028 16 8 0 1.634600 1.267338 -0.330905 17 8 0 3.144872 -0.867325 -0.391122 18 1 0 1.212607 -0.490340 1.811218 19 1 0 0.076858 2.751700 0.544988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9276338 0.6984812 0.5966507 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9137523697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.002631 0.000329 -0.005584 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124226080897E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001341728 0.001983746 -0.000555484 2 6 0.000813655 0.000160582 0.000995647 3 6 -0.009669771 0.004249979 -0.002825797 4 6 -0.000957021 0.002256928 0.000723032 5 6 0.002715439 -0.001250252 0.001468792 6 6 0.000031548 -0.002147382 -0.000820233 7 1 -0.000208409 0.000250318 0.001819789 8 1 0.000014400 0.000150677 -0.000031655 9 1 -0.000623627 -0.000047455 0.000320240 10 6 0.011514553 -0.006754029 -0.002166953 11 6 -0.002801827 0.007120273 0.001088870 12 1 -0.000250985 0.000128293 0.000516841 13 1 0.000028797 -0.000049616 -0.000282211 14 1 -0.001067016 0.000105728 0.001796382 15 16 0.003356726 0.002665678 -0.000936384 16 8 0.000833898 -0.007621434 -0.006820597 17 8 -0.000939609 0.000508938 0.000817817 18 1 -0.000244487 -0.000556103 0.001525112 19 1 -0.001204534 -0.001154868 0.003366793 ------------------------------------------------------------------- Cartesian Forces: Max 0.011514553 RMS 0.003091408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013071110 RMS 0.002119989 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.87D-03 DEPred=-4.47D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-01 DXNew= 4.0363D+00 2.0510D+00 Trust test= 8.66D-01 RLast= 6.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.01295 0.01376 0.01540 0.01929 Eigenvalues --- 0.01992 0.02080 0.02110 0.02117 0.02121 Eigenvalues --- 0.02134 0.02178 0.02771 0.04403 0.07226 Eigenvalues --- 0.10528 0.11792 0.13104 0.15103 0.15989 Eigenvalues --- 0.15998 0.16000 0.16026 0.17061 0.17159 Eigenvalues --- 0.20164 0.21987 0.22518 0.23942 0.24351 Eigenvalues --- 0.26467 0.27932 0.32287 0.32687 0.32897 Eigenvalues --- 0.32997 0.34855 0.34898 0.34967 0.35001 Eigenvalues --- 0.35026 0.40516 0.41558 0.44026 0.45458 Eigenvalues --- 0.45767 0.46052 0.50194 0.890561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.28634449D-03 EMin= 4.40245606D-03 Quartic linear search produced a step of 0.18999. Iteration 1 RMS(Cart)= 0.05833942 RMS(Int)= 0.00428020 Iteration 2 RMS(Cart)= 0.00581096 RMS(Int)= 0.00125549 Iteration 3 RMS(Cart)= 0.00003436 RMS(Int)= 0.00125538 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00125538 Iteration 1 RMS(Cart)= 0.00053238 RMS(Int)= 0.00007846 Iteration 2 RMS(Cart)= 0.00003373 RMS(Int)= 0.00008075 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00008105 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55400 0.00075 -0.00026 0.00190 0.00178 2.55578 R2 2.74604 -0.00252 0.00100 -0.00558 -0.00431 2.74173 R3 2.06008 -0.00008 -0.00020 -0.00034 -0.00053 2.05955 R4 2.76820 0.00040 -0.00071 0.00164 0.00081 2.76901 R5 2.05795 -0.00005 -0.00015 -0.00011 -0.00026 2.05769 R6 2.76164 0.00279 0.00303 0.00354 0.00541 2.76705 R7 2.55910 0.01307 -0.00734 0.03894 0.03189 2.59099 R8 2.76110 -0.00240 -0.00079 -0.00425 -0.00517 2.75592 R9 2.58768 -0.00101 0.00050 0.00492 0.00426 2.59194 R10 2.55621 0.00046 -0.00030 0.00154 0.00137 2.55757 R11 2.05915 0.00014 -0.00025 0.00076 0.00051 2.05966 R12 2.05447 0.00004 0.00000 0.00025 0.00025 2.05472 R13 2.04788 -0.00056 -0.00020 -0.00132 -0.00153 2.04635 R14 4.65390 0.00093 0.00000 0.00000 0.00000 4.65390 R15 2.04480 0.00040 0.00193 0.00388 0.00581 2.05061 R16 2.05013 0.00012 -0.00005 0.00128 0.00123 2.05136 R17 3.80849 0.00724 0.00000 0.00000 0.00000 3.80849 R18 2.05833 -0.00173 0.00073 -0.00372 -0.00298 2.05535 R19 2.74919 -0.00248 -0.00004 -0.00359 -0.00337 2.74582 R20 2.68805 -0.00111 -0.00131 -0.00088 -0.00218 2.68587 A1 2.11166 -0.00024 0.00007 -0.00159 -0.00157 2.11009 A2 2.12177 0.00024 0.00200 0.00200 0.00401 2.12578 A3 2.04968 0.00000 -0.00208 -0.00034 -0.00240 2.04728 A4 2.11895 0.00067 -0.00062 0.00331 0.00228 2.12124 A5 2.12706 -0.00082 0.00203 -0.00531 -0.00308 2.12398 A6 2.03701 0.00015 -0.00137 0.00204 0.00086 2.03787 A7 2.04988 -0.00117 0.00092 -0.00241 -0.00134 2.04854 A8 2.11272 -0.00154 -0.00165 -0.00230 -0.00275 2.10997 A9 2.11318 0.00273 -0.00009 0.00691 0.00516 2.11834 A10 2.06571 -0.00047 -0.00106 -0.00199 -0.00262 2.06309 A11 2.09478 0.00258 -0.00436 0.00331 -0.00433 2.09045 A12 2.11689 -0.00215 0.00453 -0.00202 0.00476 2.12164 A13 2.11805 0.00113 0.00019 0.00479 0.00446 2.12252 A14 2.04185 -0.00052 -0.00296 -0.00179 -0.00457 2.03727 A15 2.12309 -0.00061 0.00297 -0.00287 0.00028 2.12337 A16 2.09917 0.00011 0.00054 -0.00040 0.00008 2.09925 A17 2.05534 -0.00014 -0.00247 -0.00083 -0.00329 2.05205 A18 2.12862 0.00003 0.00192 0.00133 0.00326 2.13188 A19 2.13338 0.00034 0.00180 -0.00026 0.00103 2.13441 A20 2.17029 -0.00032 -0.00302 -0.00631 -0.00984 2.16045 A21 1.95636 -0.00053 0.00343 -0.00648 -0.00358 1.95278 A22 2.16837 0.00002 0.00013 -0.00254 -0.00280 2.16557 A23 1.78197 -0.00553 -0.01098 -0.02122 -0.03704 1.74492 A24 2.12527 -0.00002 0.00231 0.00459 0.00747 2.13274 A25 1.41586 0.00223 0.00116 0.02316 0.02432 1.44019 A26 1.98312 -0.00015 -0.00269 -0.00706 -0.01074 1.97237 A27 1.60474 0.00506 0.01233 0.04081 0.05727 1.66201 A28 2.28197 -0.00055 0.00540 -0.00139 0.00401 2.28598 A29 2.08207 0.00438 0.00558 0.03424 0.03318 2.11525 D1 0.04709 -0.00038 -0.00049 -0.01741 -0.01761 0.02949 D2 -3.11441 -0.00013 0.00131 -0.01478 -0.01297 -3.12738 D3 -3.10744 -0.00035 -0.00246 -0.01027 -0.01276 -3.12020 D4 0.01424 -0.00010 -0.00066 -0.00764 -0.00812 0.00612 D5 -0.00032 -0.00030 -0.00047 -0.00703 -0.00767 -0.00799 D6 3.12955 -0.00003 -0.00345 0.00250 -0.00121 3.12834 D7 -3.12949 -0.00033 0.00142 -0.01390 -0.01236 3.14134 D8 0.00038 -0.00006 -0.00156 -0.00437 -0.00589 -0.00551 D9 -0.02924 0.00077 0.00113 0.02399 0.02522 -0.00402 D10 -3.04170 0.00038 0.00983 0.00439 0.01520 -3.02650 D11 3.13128 0.00054 -0.00064 0.02158 0.02085 -3.13105 D12 0.11883 0.00015 0.00806 0.00197 0.01083 0.12965 D13 -0.03180 -0.00050 -0.00086 -0.00743 -0.00887 -0.04068 D14 -3.05929 0.00006 0.01128 -0.00041 0.01053 -3.04876 D15 2.98062 -0.00045 -0.00964 0.01146 0.00058 2.98119 D16 -0.04687 0.00011 0.00250 0.01848 0.01998 -0.02689 D17 0.02506 -0.00139 -0.00345 -0.02691 -0.03066 -0.00560 D18 -2.86861 0.00134 -0.01447 0.04276 0.02788 -2.84073 D19 -2.98270 -0.00148 0.00552 -0.04651 -0.04057 -3.02327 D20 0.40681 0.00124 -0.00550 0.02317 0.01796 0.42477 D21 0.07864 -0.00010 -0.00003 -0.01597 -0.01531 0.06334 D22 -3.08381 -0.00007 0.00595 -0.00883 -0.00244 -3.08625 D23 3.10462 -0.00034 -0.01260 -0.02273 -0.03570 3.06891 D24 -0.05783 -0.00031 -0.00662 -0.01559 -0.02284 -0.08067 D25 -0.40432 -0.00109 0.02178 -0.01580 0.00568 -0.39864 D26 1.12145 -0.00207 0.01585 -0.00218 0.01004 1.13149 D27 2.86671 0.00041 0.02450 0.03499 0.05745 2.92416 D28 2.85479 -0.00063 0.03446 -0.00857 0.02627 2.88106 D29 -1.90262 -0.00161 0.02852 0.00504 0.03062 -1.87200 D30 -0.15736 0.00087 0.03717 0.04222 0.07803 -0.07933 D31 -0.06341 0.00048 0.00066 0.02361 0.02400 -0.03942 D32 3.09041 0.00021 0.00375 0.01369 0.01727 3.10768 D33 3.10001 0.00045 -0.00542 0.01611 0.01055 3.11057 D34 -0.02935 0.00017 -0.00233 0.00619 0.00383 -0.02553 D35 -0.72164 -0.00133 -0.05424 -0.13458 -0.18894 -0.91057 D36 1.43022 -0.00070 -0.05356 -0.13264 -0.18679 1.24343 D37 -2.87008 -0.00172 -0.05852 -0.14687 -0.20491 -3.07499 D38 -2.13436 0.00150 0.03760 0.15782 0.19542 -1.93895 Item Value Threshold Converged? Maximum Force 0.013053 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.266951 0.001800 NO RMS Displacement 0.056783 0.001200 NO Predicted change in Energy=-1.449804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597629 1.596508 -0.215019 2 6 0 -0.426715 1.027904 0.152136 3 6 0 0.701948 1.834153 0.624552 4 6 0 0.516086 3.285519 0.679808 5 6 0 -0.752041 3.836217 0.215661 6 6 0 -1.766969 3.037206 -0.188340 7 1 0 2.104947 0.203044 0.724657 8 1 0 -2.446341 0.999523 -0.548339 9 1 0 -0.281146 -0.050855 0.124645 10 6 0 1.924106 1.261365 0.865668 11 6 0 1.572871 4.095464 1.009158 12 1 0 -0.844827 4.922184 0.217457 13 1 0 -2.726636 3.437157 -0.506651 14 1 0 2.441192 3.764395 1.570225 15 16 0 3.138207 2.392202 -0.954286 16 8 0 2.783919 3.746079 -0.563414 17 8 0 4.376061 1.696871 -0.888546 18 1 0 2.703682 1.729574 1.457751 19 1 0 1.541169 5.173971 0.872091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352462 0.000000 3 C 2.459555 1.465296 0.000000 4 C 2.849784 2.502826 1.464262 0.000000 5 C 2.432448 2.827807 2.507894 1.458371 0.000000 6 C 1.450861 2.439159 2.864206 2.455134 1.353409 7 H 4.066178 2.723507 2.153821 3.468162 4.649882 8 H 1.089865 2.137840 3.461792 3.938287 3.391340 9 H 2.135956 1.088884 2.183950 3.474936 3.916549 10 C 3.699030 2.467790 1.371092 2.472704 3.770163 11 C 4.218467 3.760685 2.453560 1.371596 2.470235 12 H 3.437131 3.917206 3.477668 2.178193 1.089925 13 H 2.178920 3.395311 3.950244 3.456289 2.140097 14 H 4.919238 4.210017 2.764978 2.174441 3.469400 15 S 4.858784 3.974185 2.956265 3.216177 4.311378 16 O 4.892852 4.267160 3.066159 2.626934 3.621891 17 O 6.012378 4.959556 3.975854 4.459030 5.665113 18 H 4.617049 3.463575 2.170736 2.794948 4.233526 19 H 4.881813 4.645511 3.452528 2.157317 2.734830 6 7 8 9 10 6 C 0.000000 7 H 4.884441 0.000000 8 H 2.177911 4.792611 0.000000 9 H 3.441184 2.473443 2.498854 0.000000 10 C 4.229489 1.082880 4.600954 2.670986 0.000000 11 C 3.702492 3.938906 5.307044 4.627278 2.859384 12 H 2.137326 5.588265 4.305643 5.005744 4.635598 13 H 1.087311 5.943047 2.454050 4.306412 5.314765 14 H 4.618438 3.675767 6.001734 4.904789 2.651215 15 S 5.006341 2.945995 5.769880 4.338731 2.462735 16 O 4.621013 3.830565 5.907573 4.927957 2.992551 17 O 6.326421 3.160997 6.866382 5.076483 3.046148 18 H 4.940266 1.796164 5.574954 3.722404 1.085137 19 H 4.078487 5.004967 5.945071 5.583754 3.931307 11 12 13 14 15 11 C 0.000000 12 H 2.674981 0.000000 13 H 4.606171 2.504166 0.000000 14 H 1.085534 3.737429 5.579153 0.000000 15 S 3.034220 4.861928 5.974001 2.956670 0.000000 16 O 2.015364 3.893684 5.519500 2.161068 1.453026 17 O 4.148783 6.235668 7.322756 3.750191 1.421299 18 H 2.660339 4.931835 6.021882 2.054762 2.538859 19 H 1.087644 2.486949 4.809534 1.812274 3.691127 16 17 18 19 16 O 0.000000 17 O 2.615317 0.000000 18 H 2.856193 2.881497 0.000000 19 H 2.375706 4.819407 3.682160 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769498 -1.075631 -0.480123 2 6 0 -1.648329 -1.545706 0.112468 3 6 0 -0.630420 -0.641098 0.653426 4 6 0 -0.870670 0.797463 0.523489 5 6 0 -2.072813 1.235070 -0.176653 6 6 0 -2.988794 0.350216 -0.634612 7 1 0 0.795382 -2.182782 1.132221 8 1 0 -3.538512 -1.744397 -0.866354 9 1 0 -1.464452 -2.613196 0.223479 10 6 0 0.560363 -1.125715 1.129951 11 6 0 0.097467 1.687593 0.912920 12 1 0 -2.200930 2.309675 -0.306057 13 1 0 -3.902891 0.668061 -1.130239 14 1 0 0.882721 1.458545 1.626569 15 16 0 1.994487 -0.128900 -0.606343 16 8 0 1.540886 1.238886 -0.420083 17 8 0 3.231072 -0.752439 -0.286735 18 1 0 1.226673 -0.561810 1.774593 19 1 0 0.050715 2.743573 0.656618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722523 0.6844973 0.5875493 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4958409189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008999 0.000129 -0.003528 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.265081786290E-02 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480184 0.001374393 -0.000120205 2 6 0.002550977 0.000665676 0.000855955 3 6 0.003908375 -0.001026723 -0.000059758 4 6 0.003230776 -0.002853315 -0.000320836 5 6 0.001739981 0.000020046 0.000824698 6 6 -0.000007412 -0.001151231 -0.000195137 7 1 -0.000589531 0.001325399 0.000188890 8 1 0.000175058 -0.000348624 0.000097209 9 1 -0.000303627 -0.000042378 0.000188714 10 6 -0.002924117 0.002500185 -0.002833722 11 6 -0.003350123 0.005215467 0.002394627 12 1 -0.000643265 0.000199201 0.000399404 13 1 0.000196003 0.000446993 -0.000129356 14 1 -0.001210178 -0.000068397 0.001062241 15 16 -0.001866578 0.001173409 -0.000049001 16 8 0.001446809 -0.004949884 -0.003556267 17 8 0.000619398 -0.000139664 0.000695589 18 1 -0.001766222 -0.000899331 -0.000103915 19 1 -0.000726141 -0.001441221 0.000660869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005215467 RMS 0.001751006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006634174 RMS 0.001392659 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.41D-03 DEPred=-1.45D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 4.0363D+00 1.2714D+00 Trust test= 9.72D-01 RLast= 4.24D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.01242 0.01362 0.01560 0.01981 Eigenvalues --- 0.02022 0.02063 0.02097 0.02115 0.02120 Eigenvalues --- 0.02121 0.02143 0.02767 0.04051 0.07211 Eigenvalues --- 0.10593 0.11698 0.12534 0.15142 0.15990 Eigenvalues --- 0.15994 0.16001 0.16038 0.16344 0.17633 Eigenvalues --- 0.19813 0.21956 0.22013 0.23216 0.24369 Eigenvalues --- 0.26466 0.28398 0.32303 0.32623 0.32890 Eigenvalues --- 0.32986 0.34870 0.34898 0.34990 0.35002 Eigenvalues --- 0.35324 0.40457 0.41549 0.43503 0.45612 Eigenvalues --- 0.45903 0.46211 0.59241 0.892451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.51547153D-04 EMin= 5.10421911D-03 Quartic linear search produced a step of 0.16832. Iteration 1 RMS(Cart)= 0.02899255 RMS(Int)= 0.00092775 Iteration 2 RMS(Cart)= 0.00157367 RMS(Int)= 0.00030995 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00030994 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030994 Iteration 1 RMS(Cart)= 0.00009635 RMS(Int)= 0.00001419 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55578 0.00028 0.00030 -0.00095 -0.00063 2.55515 R2 2.74173 -0.00099 -0.00073 -0.00156 -0.00224 2.73949 R3 2.05955 0.00002 -0.00009 0.00004 -0.00005 2.05950 R4 2.76901 -0.00218 0.00014 -0.00302 -0.00290 2.76610 R5 2.05769 0.00000 -0.00004 0.00002 -0.00003 2.05767 R6 2.76705 -0.00170 0.00091 -0.00282 -0.00210 2.76495 R7 2.59099 -0.00663 0.00537 -0.02182 -0.01640 2.57459 R8 2.75592 -0.00121 -0.00087 -0.00117 -0.00206 2.75386 R9 2.59194 -0.00286 0.00072 -0.01076 -0.01025 2.58169 R10 2.55757 -0.00022 0.00023 -0.00170 -0.00145 2.55612 R11 2.05966 0.00025 0.00009 0.00101 0.00110 2.06076 R12 2.05472 0.00003 0.00004 0.00015 0.00019 2.05491 R13 2.04635 -0.00142 -0.00026 -0.00589 -0.00614 2.04020 R14 4.65390 -0.00189 0.00000 0.00000 0.00000 4.65390 R15 2.05061 -0.00171 0.00098 -0.00593 -0.00495 2.04566 R16 2.05136 -0.00040 0.00021 -0.00168 -0.00147 2.04989 R17 3.80849 0.00457 0.00000 0.00000 0.00000 3.80849 R18 2.05535 -0.00149 -0.00050 -0.00640 -0.00690 2.04845 R19 2.74582 -0.00165 -0.00057 -0.01448 -0.01500 2.73082 R20 2.68587 0.00064 -0.00037 -0.00058 -0.00095 2.68492 A1 2.11009 -0.00019 -0.00026 -0.00120 -0.00150 2.10859 A2 2.12578 -0.00032 0.00068 -0.00081 -0.00013 2.12565 A3 2.04728 0.00050 -0.00040 0.00206 0.00166 2.04894 A4 2.12124 0.00009 0.00038 0.00144 0.00173 2.12297 A5 2.12398 -0.00028 -0.00052 -0.00193 -0.00241 2.12157 A6 2.03787 0.00018 0.00014 0.00042 0.00060 2.03847 A7 2.04854 0.00020 -0.00022 0.00082 0.00063 2.04917 A8 2.10997 -0.00135 -0.00046 -0.00506 -0.00532 2.10465 A9 2.11834 0.00117 0.00087 0.00488 0.00547 2.12381 A10 2.06309 0.00028 -0.00044 -0.00216 -0.00259 2.06050 A11 2.09045 0.00186 -0.00073 0.01043 0.00902 2.09946 A12 2.12164 -0.00217 0.00080 -0.01068 -0.00951 2.11213 A13 2.12252 -0.00002 0.00075 0.00277 0.00343 2.12595 A14 2.03727 0.00046 -0.00077 0.00046 -0.00027 2.03700 A15 2.12337 -0.00045 0.00005 -0.00324 -0.00315 2.12022 A16 2.09925 -0.00035 0.00001 -0.00114 -0.00116 2.09809 A17 2.05205 0.00064 -0.00055 0.00232 0.00178 2.05383 A18 2.13188 -0.00030 0.00055 -0.00117 -0.00061 2.13127 A19 2.13441 -0.00034 0.00017 -0.00680 -0.00756 2.12685 A20 2.16045 -0.00029 -0.00166 -0.00593 -0.00852 2.15193 A21 1.95278 0.00038 -0.00060 -0.00421 -0.00581 1.94698 A22 2.16557 -0.00069 -0.00047 -0.00164 -0.00208 2.16349 A23 1.74492 -0.00536 -0.00624 -0.03387 -0.04098 1.70394 A24 2.13274 0.00037 0.00126 0.00059 0.00211 2.13486 A25 1.44019 0.00276 0.00409 0.02097 0.02504 1.46523 A26 1.97237 0.00037 -0.00181 -0.00009 -0.00240 1.96997 A27 1.66201 0.00287 0.00964 0.02332 0.03374 1.69575 A28 2.28598 -0.00116 0.00067 0.00498 0.00566 2.29164 A29 2.11525 0.00247 0.00559 0.02881 0.03319 2.14844 D1 0.02949 -0.00013 -0.00296 -0.00705 -0.00996 0.01952 D2 -3.12738 -0.00024 -0.00218 -0.01317 -0.01524 3.14056 D3 -3.12020 0.00000 -0.00215 -0.00032 -0.00248 -3.12268 D4 0.00612 -0.00011 -0.00137 -0.00645 -0.00776 -0.00164 D5 -0.00799 -0.00001 -0.00129 -0.00297 -0.00430 -0.01230 D6 3.12834 0.00005 -0.00020 0.00057 0.00034 3.12869 D7 3.14134 -0.00013 -0.00208 -0.00939 -0.01146 3.12988 D8 -0.00551 -0.00008 -0.00099 -0.00585 -0.00681 -0.01232 D9 -0.00402 0.00008 0.00425 0.00811 0.01240 0.00838 D10 -3.02650 -0.00016 0.00256 0.00173 0.00453 -3.02197 D11 -3.13105 0.00020 0.00351 0.01396 0.01746 -3.11359 D12 0.12965 -0.00005 0.00182 0.00758 0.00959 0.13925 D13 -0.04068 0.00008 -0.00149 0.00031 -0.00130 -0.04198 D14 -3.04876 0.00050 0.00177 0.02118 0.02302 -3.02575 D15 2.98119 0.00015 0.00010 0.00601 0.00587 2.98707 D16 -0.02689 0.00056 0.00336 0.02687 0.03019 0.00330 D17 -0.00560 -0.00005 -0.00516 -0.03741 -0.04251 -0.04810 D18 -2.84073 0.00094 0.00469 0.03460 0.03907 -2.80166 D19 -3.02327 -0.00023 -0.00683 -0.04374 -0.05034 -3.07361 D20 0.42477 0.00076 0.00302 0.02828 0.03123 0.45601 D21 0.06334 -0.00023 -0.00258 -0.01007 -0.01254 0.05080 D22 -3.08625 -0.00027 -0.00041 -0.01105 -0.01141 -3.09766 D23 3.06891 -0.00032 -0.00601 -0.02962 -0.03554 3.03337 D24 -0.08067 -0.00036 -0.00384 -0.03060 -0.03442 -0.11509 D25 -0.39864 -0.00022 0.00096 -0.01602 -0.01512 -0.41376 D26 1.13149 -0.00055 0.00169 -0.01345 -0.01243 1.11906 D27 2.92416 -0.00059 0.00967 -0.00790 0.00140 2.92555 D28 2.88106 0.00000 0.00442 0.00483 0.00933 2.89038 D29 -1.87200 -0.00033 0.00515 0.00740 0.01201 -1.85999 D30 -0.07933 -0.00036 0.01313 0.01294 0.02584 -0.05349 D31 -0.03942 0.00021 0.00404 0.01157 0.01559 -0.02383 D32 3.10768 0.00015 0.00291 0.00784 0.01072 3.11840 D33 3.11057 0.00025 0.00178 0.01258 0.01440 3.12496 D34 -0.02553 0.00019 0.00064 0.00886 0.00953 -0.01599 D35 -0.91057 0.00031 -0.03180 -0.03228 -0.06411 -0.97468 D36 1.24343 0.00017 -0.03144 -0.02994 -0.06190 1.18153 D37 -3.07499 0.00037 -0.03449 -0.03153 -0.06543 -3.14042 D38 -1.93895 0.00109 0.03289 0.04566 0.07855 -1.86039 Item Value Threshold Converged? Maximum Force 0.006661 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.140294 0.001800 NO RMS Displacement 0.029562 0.001200 NO Predicted change in Energy=-4.617488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578759 1.601312 -0.230778 2 6 0 -0.410670 1.033386 0.145102 3 6 0 0.714104 1.837173 0.626144 4 6 0 0.524922 3.286331 0.696564 5 6 0 -0.743835 3.835187 0.235391 6 6 0 -1.751016 3.040209 -0.192669 7 1 0 2.082815 0.198791 0.756116 8 1 0 -2.423708 1.003994 -0.572860 9 1 0 -0.268400 -0.045905 0.122178 10 6 0 1.924887 1.260996 0.867372 11 6 0 1.574573 4.104022 1.006458 12 1 0 -0.845503 4.920708 0.258061 13 1 0 -2.707214 3.443199 -0.517854 14 1 0 2.451153 3.781993 1.558361 15 16 0 3.118795 2.370622 -0.978809 16 8 0 2.709679 3.706831 -0.610782 17 8 0 4.377678 1.717780 -0.891218 18 1 0 2.683565 1.712383 1.493869 19 1 0 1.528819 5.179470 0.878572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352130 0.000000 3 C 2.459098 1.463759 0.000000 4 C 2.850390 2.501040 1.463150 0.000000 5 C 2.429940 2.822984 2.504064 1.457281 0.000000 6 C 1.449673 2.436792 2.862616 2.455851 1.352641 7 H 4.043284 2.699510 2.138821 3.458826 4.635135 8 H 1.089839 2.137441 3.460876 3.938898 3.389823 9 H 2.134231 1.088870 2.182952 3.473194 3.911743 10 C 3.687449 2.455261 1.362412 2.468007 3.761374 11 C 4.211628 3.756585 2.454313 1.366170 2.458013 12 H 3.434388 3.913197 3.475061 2.177507 1.090507 13 H 2.179076 3.394233 3.948856 3.456316 2.139133 14 H 4.919002 4.212146 2.769241 2.167658 3.458472 15 S 4.818547 3.938083 2.939894 3.220803 4.305710 16 O 4.792526 4.177947 3.001320 2.580530 3.557982 17 O 5.994071 4.946780 3.967167 4.452543 5.655312 18 H 4.599363 3.443036 2.155759 2.787964 4.223403 19 H 4.867332 4.635689 3.449411 2.150561 2.717671 6 7 8 9 10 6 C 0.000000 7 H 4.865399 0.000000 8 H 2.177896 4.766894 0.000000 9 H 3.438224 2.447441 2.496141 0.000000 10 C 4.219188 1.079629 4.588093 2.659664 0.000000 11 C 3.691767 3.946113 5.300063 4.626057 2.867902 12 H 2.135272 5.578495 4.303697 5.001876 4.630314 13 H 1.087410 5.923981 2.456241 4.304799 5.304452 14 H 4.612437 3.690340 6.001971 4.910336 2.666430 15 S 4.978094 2.966491 5.722919 4.304052 2.462735 16 O 4.529569 3.816767 5.801588 4.846567 2.963603 17 O 6.308540 3.207403 6.846145 5.071844 3.052454 18 H 4.926768 1.787775 5.554946 3.699623 1.082516 19 H 4.059718 5.012891 5.929901 5.577336 3.938456 11 12 13 14 15 11 C 0.000000 12 H 2.661548 0.000000 13 H 4.592811 2.500209 0.000000 14 H 1.084755 3.722283 5.570835 0.000000 15 S 3.054600 4.873237 5.941824 2.979085 0.000000 16 O 2.015364 3.855866 5.424100 2.185787 1.445086 17 O 4.141585 6.233876 7.301518 3.738036 1.420796 18 H 2.680927 4.926955 6.008597 2.083617 2.595542 19 H 1.083991 2.467670 4.786295 1.807140 3.723911 16 17 18 19 16 O 0.000000 17 O 2.610975 0.000000 18 H 2.899665 2.925524 0.000000 19 H 2.404428 4.819902 3.705769 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734761 -1.091350 -0.492152 2 6 0 -1.616438 -1.548166 0.115242 3 6 0 -0.613245 -0.634621 0.664451 4 6 0 -0.870179 0.800550 0.541661 5 6 0 -2.073933 1.223634 -0.162359 6 6 0 -2.969580 0.331202 -0.643004 7 1 0 0.784894 -2.168503 1.181142 8 1 0 -3.491620 -1.769133 -0.886518 9 1 0 -1.428283 -2.613847 0.235900 10 6 0 0.568348 -1.111369 1.146857 11 6 0 0.084704 1.705515 0.909980 12 1 0 -2.222222 2.297813 -0.277924 13 1 0 -3.879807 0.641841 -1.150400 14 1 0 0.878026 1.494575 1.619089 15 16 0 1.986487 -0.135701 -0.614397 16 8 0 1.471128 1.206053 -0.464814 17 8 0 3.242415 -0.701992 -0.267090 18 1 0 1.202113 -0.553432 1.824270 19 1 0 0.015262 2.757037 0.655979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9710933 0.6907947 0.5950448 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 337.1560243280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003944 -0.000158 -0.003790 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.286149845567E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000935034 0.000694262 -0.000118998 2 6 0.000706139 -0.000405030 0.000142756 3 6 -0.004274924 0.002417072 -0.000891353 4 6 -0.001660199 -0.004681739 -0.003024912 5 6 0.000107103 0.001527969 0.000625587 6 6 -0.000917007 -0.000855325 -0.000322706 7 1 0.001382811 -0.000608581 -0.001916087 8 1 0.000139906 -0.000304435 -0.000004262 9 1 -0.000112719 -0.000162707 -0.000160796 10 6 0.002794145 -0.001593234 0.003113841 11 6 0.001055222 0.005599176 0.005465495 12 1 -0.000515753 0.000145098 0.000170569 13 1 0.000134482 0.000342466 -0.000071077 14 1 -0.000091392 -0.000235348 0.000394717 15 16 -0.001609066 -0.004331957 0.000482104 16 8 0.001777250 0.001906550 -0.002498868 17 8 0.001046523 -0.000366695 0.000609376 18 1 0.001322594 0.000554546 -0.001756270 19 1 -0.000350082 0.000357913 -0.000239114 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599176 RMS 0.001854651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005382925 RMS 0.001241954 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.11D-04 DEPred=-4.62D-04 R= 4.56D-01 Trust test= 4.56D-01 RLast= 1.96D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.01216 0.01473 0.01587 0.01915 Eigenvalues --- 0.01990 0.02087 0.02111 0.02116 0.02119 Eigenvalues --- 0.02139 0.02546 0.03322 0.04596 0.07100 Eigenvalues --- 0.11103 0.11590 0.12052 0.14896 0.15647 Eigenvalues --- 0.15991 0.16001 0.16019 0.16102 0.17678 Eigenvalues --- 0.19276 0.21679 0.22005 0.22960 0.24347 Eigenvalues --- 0.26351 0.30827 0.32599 0.32711 0.32973 Eigenvalues --- 0.33224 0.34867 0.34898 0.34993 0.35003 Eigenvalues --- 0.36563 0.40439 0.41680 0.43815 0.45642 Eigenvalues --- 0.45898 0.47013 0.61292 0.892681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.39541121D-04 EMin= 4.06408752D-03 Quartic linear search produced a step of -0.34850. Iteration 1 RMS(Cart)= 0.03196390 RMS(Int)= 0.00079565 Iteration 2 RMS(Cart)= 0.00084002 RMS(Int)= 0.00012230 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00012230 Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55515 0.00098 0.00022 0.00365 0.00388 2.55904 R2 2.73949 0.00004 0.00078 -0.00460 -0.00380 2.73568 R3 2.05950 0.00006 0.00002 -0.00011 -0.00009 2.05941 R4 2.76610 0.00037 0.00101 -0.00579 -0.00477 2.76133 R5 2.05767 0.00015 0.00001 0.00012 0.00013 2.05780 R6 2.76495 0.00052 0.00073 -0.00036 0.00033 2.76529 R7 2.57459 0.00520 0.00572 0.00764 0.01336 2.58795 R8 2.75386 0.00124 0.00072 -0.00460 -0.00390 2.74996 R9 2.58169 0.00538 0.00357 0.00783 0.01137 2.59306 R10 2.55612 0.00095 0.00051 0.00228 0.00278 2.55890 R11 2.06076 0.00020 -0.00038 0.00112 0.00074 2.06150 R12 2.05491 0.00003 -0.00007 0.00024 0.00017 2.05508 R13 2.04020 0.00100 0.00214 -0.00116 0.00098 2.04118 R14 4.65390 -0.00269 0.00000 0.00000 0.00000 4.65390 R15 2.04566 0.00014 0.00173 -0.00070 0.00103 2.04668 R16 2.04989 0.00020 0.00051 0.00017 0.00068 2.05057 R17 3.80849 0.00448 0.00000 0.00000 0.00000 3.80849 R18 2.04845 0.00040 0.00241 -0.00364 -0.00124 2.04721 R19 2.73082 0.00367 0.00523 0.00929 0.01453 2.74534 R20 2.68492 0.00113 0.00033 0.00198 0.00231 2.68723 A1 2.10859 0.00009 0.00052 -0.00092 -0.00040 2.10819 A2 2.12565 -0.00038 0.00005 -0.00231 -0.00226 2.12339 A3 2.04894 0.00030 -0.00058 0.00324 0.00266 2.05160 A4 2.12297 0.00017 -0.00060 0.00142 0.00080 2.12377 A5 2.12157 -0.00026 0.00084 -0.00358 -0.00274 2.11884 A6 2.03847 0.00010 -0.00021 0.00210 0.00190 2.04037 A7 2.04917 -0.00011 -0.00022 -0.00033 -0.00056 2.04861 A8 2.10465 -0.00017 0.00185 -0.00863 -0.00672 2.09793 A9 2.12381 0.00022 -0.00191 0.00945 0.00751 2.13132 A10 2.06050 0.00002 0.00090 0.00026 0.00115 2.06165 A11 2.09946 0.00112 -0.00314 0.01120 0.00800 2.10746 A12 2.11213 -0.00108 0.00331 -0.01084 -0.00744 2.10470 A13 2.12595 -0.00010 -0.00119 0.00157 0.00032 2.12627 A14 2.03700 0.00047 0.00009 0.00246 0.00258 2.03958 A15 2.12022 -0.00037 0.00110 -0.00403 -0.00290 2.11732 A16 2.09809 -0.00007 0.00040 -0.00105 -0.00067 2.09742 A17 2.05383 0.00039 -0.00062 0.00371 0.00310 2.05693 A18 2.13127 -0.00032 0.00021 -0.00266 -0.00244 2.12883 A19 2.12685 0.00096 0.00264 0.00821 0.01028 2.13713 A20 2.15193 0.00082 0.00297 0.00084 0.00324 2.15518 A21 1.94698 -0.00056 0.00202 0.00695 0.00839 1.95536 A22 2.16349 -0.00019 0.00073 -0.00803 -0.00748 2.15601 A23 1.70394 -0.00074 0.01428 -0.02629 -0.01217 1.69178 A24 2.13486 -0.00011 -0.00074 0.00111 0.00020 2.13506 A25 1.46523 -0.00027 -0.00873 0.02568 0.01695 1.48218 A26 1.96997 0.00031 0.00084 0.00001 0.00060 1.97058 A27 1.69575 0.00109 -0.01176 0.04144 0.02980 1.72555 A28 2.29164 -0.00096 -0.00197 -0.00886 -0.01083 2.28080 A29 2.14844 -0.00098 -0.01157 0.02805 0.01629 2.16473 D1 0.01952 0.00006 0.00347 -0.01159 -0.00810 0.01143 D2 3.14056 0.00021 0.00531 -0.01529 -0.00997 3.13059 D3 -3.12268 -0.00005 0.00086 -0.00352 -0.00265 -3.12533 D4 -0.00164 0.00011 0.00270 -0.00722 -0.00452 -0.00616 D5 -0.01230 -0.00006 0.00150 -0.00177 -0.00028 -0.01257 D6 3.12869 -0.00003 -0.00012 0.00317 0.00304 3.13172 D7 3.12988 0.00005 0.00399 -0.00950 -0.00550 3.12438 D8 -0.01232 0.00007 0.00237 -0.00455 -0.00219 -0.01451 D9 0.00838 -0.00005 -0.00432 0.00607 0.00174 0.01012 D10 -3.02197 0.00049 -0.00158 0.00049 -0.00108 -3.02305 D11 -3.11359 -0.00020 -0.00609 0.00967 0.00358 -3.11001 D12 0.13925 0.00035 -0.00334 0.00410 0.00076 0.14001 D13 -0.04198 0.00006 0.00045 0.01168 0.01213 -0.02985 D14 -3.02575 -0.00020 -0.00802 0.00826 0.00014 -3.02560 D15 2.98707 -0.00052 -0.00205 0.01609 0.01403 3.00109 D16 0.00330 -0.00078 -0.01052 0.01267 0.00204 0.00534 D17 -0.04810 0.00161 0.01481 0.02954 0.04442 -0.00369 D18 -2.80166 -0.00223 -0.01362 -0.02399 -0.03768 -2.83934 D19 -3.07361 0.00220 0.01754 0.02442 0.04204 -3.03158 D20 0.45601 -0.00164 -0.01089 -0.02911 -0.04005 0.41595 D21 0.05080 -0.00006 0.00437 -0.02526 -0.02087 0.02993 D22 -3.09766 -0.00027 0.00398 -0.02506 -0.02104 -3.11871 D23 3.03337 0.00041 0.01239 -0.01973 -0.00744 3.02593 D24 -0.11509 0.00020 0.01200 -0.01952 -0.00762 -0.12271 D25 -0.41376 -0.00022 0.00527 -0.02852 -0.02325 -0.43701 D26 1.11906 -0.00107 0.00433 -0.01589 -0.01166 1.10739 D27 2.92555 -0.00028 -0.00049 0.01695 0.01639 2.94194 D28 2.89038 -0.00060 -0.00325 -0.03314 -0.03636 2.85402 D29 -1.85999 -0.00145 -0.00419 -0.02051 -0.02478 -1.88476 D30 -0.05349 -0.00066 -0.00901 0.01234 0.00328 -0.05021 D31 -0.02383 0.00006 -0.00543 0.02054 0.01507 -0.00876 D32 3.11840 0.00003 -0.00374 0.01537 0.01162 3.13002 D33 3.12496 0.00028 -0.00502 0.02030 0.01524 3.14020 D34 -0.01599 0.00025 -0.00332 0.01512 0.01178 -0.00421 D35 -0.97468 0.00009 0.02234 -0.06656 -0.04418 -1.01886 D36 1.18153 -0.00010 0.02157 -0.07133 -0.04982 1.13171 D37 -3.14042 0.00011 0.02280 -0.07156 -0.04872 3.09405 D38 -1.86039 0.00088 -0.02738 0.11788 0.09051 -1.76989 Item Value Threshold Converged? Maximum Force 0.005504 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.185498 0.001800 NO RMS Displacement 0.031685 0.001200 NO Predicted change in Energy=-3.689949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588666 1.605964 -0.226005 2 6 0 -0.418166 1.035992 0.146661 3 6 0 0.709848 1.836798 0.617302 4 6 0 0.524145 3.286738 0.684466 5 6 0 -0.749717 3.836228 0.245159 6 6 0 -1.759748 3.042861 -0.183825 7 1 0 2.090547 0.189175 0.709834 8 1 0 -2.434748 1.007320 -0.562777 9 1 0 -0.282008 -0.044249 0.128480 10 6 0 1.922581 1.246364 0.854265 11 6 0 1.575557 4.115500 0.985441 12 1 0 -0.857951 4.921074 0.283305 13 1 0 -2.716338 3.450226 -0.502644 14 1 0 2.444960 3.799044 1.552422 15 16 0 3.156404 2.347819 -0.970439 16 8 0 2.696462 3.683878 -0.632881 17 8 0 4.425892 1.732128 -0.793057 18 1 0 2.704763 1.704837 1.446725 19 1 0 1.518063 5.190784 0.866785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354185 0.000000 3 C 2.459190 1.461235 0.000000 4 C 2.849198 2.498608 1.463326 0.000000 5 C 2.428973 2.821515 2.503306 1.455216 0.000000 6 C 1.447661 2.436511 2.862743 2.455518 1.354113 7 H 4.052122 2.707010 2.151639 3.471189 4.645860 8 H 1.089791 2.137926 3.459639 3.937817 3.390400 9 H 2.134529 1.088940 2.181986 3.471956 3.910303 10 C 3.691226 2.454395 1.369484 2.479432 3.770886 11 C 4.216359 3.763224 2.465251 1.372188 2.456198 12 H 3.432681 3.912281 3.475962 2.177653 1.090899 13 H 2.179330 3.395838 3.949200 3.454951 2.139114 14 H 4.923672 4.219965 2.781272 2.169179 3.451996 15 S 4.860064 3.968167 2.961030 3.247933 4.353254 16 O 4.779707 4.161718 2.986855 2.571398 3.559538 17 O 6.042547 4.983229 3.976060 4.452361 5.682610 18 H 4.608832 3.448218 2.164496 2.799740 4.233204 19 H 4.867945 4.640028 3.459000 2.155576 2.713681 6 7 8 9 10 6 C 0.000000 7 H 4.875133 0.000000 8 H 2.177764 4.771499 0.000000 9 H 3.436786 2.453870 2.493576 0.000000 10 C 4.226651 1.080148 4.588188 2.655684 0.000000 11 C 3.693507 3.969534 5.304744 4.635563 2.893022 12 H 2.135213 5.591640 4.303442 5.001012 4.643366 13 H 1.087500 5.933861 2.459816 4.305303 5.312041 14 H 4.611500 3.723804 6.006608 4.922892 2.697495 15 S 5.026967 2.935832 5.764035 4.330391 2.462735 16 O 4.524418 3.792488 5.787762 4.832172 2.958373 17 O 6.352269 3.176983 6.902663 5.115571 3.035820 18 H 4.937698 1.793739 5.562302 3.703765 1.083059 19 H 4.057265 5.036712 5.930407 5.584884 3.965129 11 12 13 14 15 11 C 0.000000 12 H 2.657800 0.000000 13 H 4.591007 2.496941 0.000000 14 H 1.085115 3.711985 5.566325 0.000000 15 S 3.073962 4.930371 5.993599 2.996170 0.000000 16 O 2.015364 3.873487 5.419406 2.202741 1.452772 17 O 4.119214 6.264736 7.351710 3.701014 1.422019 18 H 2.701701 4.938690 6.019531 2.112906 2.541670 19 H 1.083338 2.461429 4.778601 1.807257 3.760586 16 17 18 19 16 O 0.000000 17 O 2.612645 0.000000 18 H 2.870789 2.824827 0.000000 19 H 2.430717 4.813818 3.727789 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751665 -1.087912 -0.487414 2 6 0 -1.624625 -1.549049 0.104996 3 6 0 -0.615594 -0.641283 0.646313 4 6 0 -0.874109 0.794821 0.536318 5 6 0 -2.092512 1.223092 -0.134303 6 6 0 -2.991460 0.333713 -0.618575 7 1 0 0.808893 -2.187501 1.104132 8 1 0 -3.510991 -1.765243 -0.877659 9 1 0 -1.438899 -2.616067 0.217994 10 6 0 0.574132 -1.133212 1.113264 11 6 0 0.083037 1.709595 0.896817 12 1 0 -2.253804 2.298255 -0.224146 13 1 0 -3.907802 0.651142 -1.110726 14 1 0 0.872509 1.501034 1.611458 15 16 0 2.013154 -0.139816 -0.620934 16 8 0 1.448872 1.192672 -0.492059 17 8 0 3.268887 -0.659162 -0.201943 18 1 0 1.238861 -0.574519 1.760576 19 1 0 -0.004539 2.763285 0.660833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944706 0.6838739 0.5885764 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8629761583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001616 -0.000126 -0.001389 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.299768458819E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518357 -0.000731223 0.000352657 2 6 -0.001649525 -0.000293710 -0.000503151 3 6 0.003199041 0.000018376 0.001173059 4 6 0.002952741 -0.002673248 -0.000690990 5 6 -0.001282884 0.001188249 -0.000768331 6 6 -0.000351149 0.000448368 0.000134563 7 1 -0.000367564 0.000054408 0.000116060 8 1 0.000119690 -0.000204911 -0.000084133 9 1 -0.000001275 -0.000135582 -0.000271350 10 6 0.000053747 0.004355506 -0.002785684 11 6 -0.002397429 -0.000107364 0.005511111 12 1 -0.000269710 -0.000019075 -0.000082655 13 1 0.000055688 0.000155515 0.000099350 14 1 0.000333665 -0.000328496 -0.001031163 15 16 -0.004746490 0.000961336 0.002272811 16 8 0.003539959 -0.002102904 -0.002847769 17 8 0.001015894 -0.000045860 0.000263968 18 1 -0.000713731 -0.000601373 0.000609819 19 1 -0.000009026 0.000061988 -0.001468172 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511111 RMS 0.001668550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003272400 RMS 0.000877581 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -1.36D-04 DEPred=-3.69D-04 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.73D-01 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.01375 0.01468 0.01573 0.01873 Eigenvalues --- 0.02020 0.02087 0.02108 0.02115 0.02118 Eigenvalues --- 0.02142 0.02638 0.04308 0.04577 0.07018 Eigenvalues --- 0.10799 0.11520 0.12114 0.14216 0.15448 Eigenvalues --- 0.15991 0.16000 0.16014 0.16101 0.17700 Eigenvalues --- 0.18921 0.21674 0.22008 0.22860 0.24407 Eigenvalues --- 0.26350 0.31365 0.32612 0.32901 0.33006 Eigenvalues --- 0.34791 0.34889 0.34993 0.34995 0.35044 Eigenvalues --- 0.36622 0.40425 0.41693 0.43969 0.45647 Eigenvalues --- 0.46056 0.47600 0.61221 0.892081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14166748D-04 EMin= 4.87769938D-03 Quartic linear search produced a step of -0.38161. Iteration 1 RMS(Cart)= 0.01500510 RMS(Int)= 0.00019073 Iteration 2 RMS(Cart)= 0.00027629 RMS(Int)= 0.00006036 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006036 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 -0.00051 -0.00148 0.00022 -0.00127 2.55777 R2 2.73568 0.00083 0.00145 0.00066 0.00211 2.73779 R3 2.05941 0.00005 0.00003 0.00016 0.00019 2.05960 R4 2.76133 0.00140 0.00182 0.00158 0.00340 2.76473 R5 2.05780 0.00014 -0.00005 0.00034 0.00029 2.05809 R6 2.76529 -0.00204 -0.00013 -0.00213 -0.00226 2.76303 R7 2.58795 -0.00327 -0.00510 0.00133 -0.00377 2.58418 R8 2.74996 0.00200 0.00149 0.00284 0.00434 2.75430 R9 2.59306 -0.00063 -0.00434 0.00325 -0.00109 2.59197 R10 2.55890 0.00012 -0.00106 0.00084 -0.00022 2.55868 R11 2.06150 0.00000 -0.00028 0.00016 -0.00012 2.06138 R12 2.05508 -0.00002 -0.00007 -0.00002 -0.00009 2.05499 R13 2.04118 -0.00013 -0.00037 0.00088 0.00050 2.04169 R14 4.65390 -0.00297 0.00000 0.00000 0.00000 4.65390 R15 2.04668 -0.00044 -0.00039 -0.00104 -0.00143 2.04525 R16 2.05057 -0.00018 -0.00026 -0.00014 -0.00040 2.05017 R17 3.80849 0.00271 0.00000 0.00000 0.00000 3.80849 R18 2.04721 0.00022 0.00047 0.00057 0.00104 2.04825 R19 2.74534 -0.00285 -0.00554 -0.00005 -0.00559 2.73975 R20 2.68723 0.00096 -0.00088 0.00127 0.00038 2.68761 A1 2.10819 0.00010 0.00015 0.00049 0.00064 2.10883 A2 2.12339 -0.00028 0.00086 -0.00212 -0.00126 2.12214 A3 2.05160 0.00018 -0.00101 0.00163 0.00062 2.05222 A4 2.12377 -0.00001 -0.00031 0.00017 -0.00014 2.12363 A5 2.11884 -0.00011 0.00104 -0.00107 -0.00002 2.11881 A6 2.04037 0.00012 -0.00073 0.00089 0.00017 2.04054 A7 2.04861 0.00010 0.00021 -0.00058 -0.00037 2.04824 A8 2.09793 0.00111 0.00257 0.00169 0.00426 2.10218 A9 2.13132 -0.00119 -0.00287 -0.00113 -0.00399 2.12733 A10 2.06165 0.00035 -0.00044 0.00147 0.00104 2.06269 A11 2.10746 -0.00080 -0.00305 0.00182 -0.00123 2.10623 A12 2.10470 0.00045 0.00284 -0.00205 0.00079 2.10549 A13 2.12627 -0.00043 -0.00012 -0.00114 -0.00126 2.12501 A14 2.03958 0.00050 -0.00098 0.00285 0.00186 2.04143 A15 2.11732 -0.00008 0.00111 -0.00172 -0.00062 2.11669 A16 2.09742 -0.00011 0.00025 -0.00020 0.00006 2.09748 A17 2.05693 0.00024 -0.00118 0.00193 0.00074 2.05768 A18 2.12883 -0.00013 0.00093 -0.00172 -0.00080 2.12803 A19 2.13713 -0.00049 -0.00392 0.00071 -0.00290 2.13423 A20 2.15518 0.00008 -0.00124 0.00307 0.00214 2.15732 A21 1.95536 0.00015 -0.00320 0.00027 -0.00261 1.95276 A22 2.15601 -0.00023 0.00285 -0.00019 0.00260 2.15861 A23 1.69178 -0.00109 0.00464 -0.00196 0.00269 1.69446 A24 2.13506 0.00016 -0.00008 -0.00136 -0.00152 2.13353 A25 1.48218 0.00047 -0.00647 -0.00335 -0.00981 1.47237 A26 1.97058 0.00040 -0.00023 0.00505 0.00476 1.97534 A27 1.72555 -0.00079 -0.01137 -0.01033 -0.02172 1.70383 A28 2.28080 -0.00114 0.00413 -0.00543 -0.00129 2.27951 A29 2.16473 -0.00105 -0.00622 -0.00492 -0.01113 2.15360 D1 0.01143 0.00007 0.00309 0.00163 0.00472 0.01614 D2 3.13059 -0.00004 0.00380 0.00102 0.00482 3.13542 D3 -3.12533 0.00006 0.00101 0.00098 0.00199 -3.12334 D4 -0.00616 -0.00004 0.00173 0.00037 0.00210 -0.00406 D5 -0.01257 0.00018 0.00011 0.00359 0.00370 -0.00887 D6 3.13172 0.00004 -0.00116 0.00174 0.00059 3.13231 D7 3.12438 0.00018 0.00210 0.00421 0.00631 3.13069 D8 -0.01451 0.00004 0.00084 0.00236 0.00320 -0.01131 D9 0.01012 -0.00030 -0.00066 -0.00789 -0.00855 0.00157 D10 -3.02305 -0.00043 0.00041 -0.00767 -0.00726 -3.03030 D11 -3.11001 -0.00020 -0.00137 -0.00728 -0.00865 -3.11866 D12 0.14001 -0.00033 -0.00029 -0.00707 -0.00736 0.13265 D13 -0.02985 0.00031 -0.00463 0.00900 0.00437 -0.02548 D14 -3.02560 0.00027 -0.00005 -0.00043 -0.00046 -3.02606 D15 3.00109 0.00059 -0.00535 0.00897 0.00361 3.00470 D16 0.00534 0.00055 -0.00078 -0.00046 -0.00122 0.00412 D17 -0.00369 -0.00008 -0.01695 0.02266 0.00567 0.00199 D18 -2.83934 0.00100 0.01438 0.00553 0.01995 -2.81939 D19 -3.03158 -0.00030 -0.01604 0.02284 0.00676 -3.02481 D20 0.41595 0.00078 0.01529 0.00571 0.02104 0.43699 D21 0.02993 -0.00009 0.00796 -0.00428 0.00368 0.03361 D22 -3.11871 -0.00008 0.00803 -0.00755 0.00048 -3.11823 D23 3.02593 -0.00016 0.00284 0.00547 0.00833 3.03426 D24 -0.12271 -0.00014 0.00291 0.00220 0.00513 -0.11759 D25 -0.43701 0.00114 0.00887 0.01000 0.01888 -0.41813 D26 1.10739 0.00096 0.00445 0.00466 0.00910 1.11650 D27 2.94194 -0.00071 -0.00625 -0.00970 -0.01595 2.92599 D28 2.85402 0.00111 0.01387 0.00004 0.01392 2.86795 D29 -1.88476 0.00093 0.00945 -0.00531 0.00415 -1.88062 D30 -0.05021 -0.00074 -0.00125 -0.01966 -0.02091 -0.07112 D31 -0.00876 -0.00014 -0.00575 -0.00210 -0.00785 -0.01660 D32 3.13002 0.00000 -0.00443 -0.00017 -0.00460 3.12542 D33 3.14020 -0.00016 -0.00581 0.00129 -0.00452 3.13568 D34 -0.00421 -0.00002 -0.00450 0.00322 -0.00127 -0.00549 D35 -1.01886 0.00064 0.01686 0.00991 0.02679 -0.99207 D36 1.13171 0.00048 0.01901 0.00948 0.02849 1.16020 D37 3.09405 0.00097 0.01859 0.01448 0.03305 3.12709 D38 -1.76989 -0.00007 -0.03454 -0.01435 -0.04888 -1.81877 Item Value Threshold Converged? Maximum Force 0.003297 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.078143 0.001800 NO RMS Displacement 0.015185 0.001200 NO Predicted change in Energy=-1.401104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584238 1.604263 -0.229357 2 6 0 -0.414155 1.034964 0.143210 3 6 0 0.712126 1.836660 0.622000 4 6 0 0.526364 3.285531 0.685977 5 6 0 -0.747608 3.836509 0.241279 6 6 0 -1.757515 3.041971 -0.185459 7 1 0 2.095244 0.195708 0.720758 8 1 0 -2.428073 1.004410 -0.569923 9 1 0 -0.275636 -0.045020 0.119297 10 6 0 1.923569 1.252120 0.868452 11 6 0 1.576104 4.112729 0.994379 12 1 0 -0.856620 4.921316 0.276432 13 1 0 -2.714296 3.449085 -0.503869 14 1 0 2.449295 3.793700 1.553642 15 16 0 3.133720 2.354884 -0.971253 16 8 0 2.704926 3.695107 -0.622113 17 8 0 4.400596 1.723206 -0.834408 18 1 0 2.693508 1.704312 1.480083 19 1 0 1.524571 5.187029 0.860089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353514 0.000000 3 C 2.460103 1.463033 0.000000 4 C 2.849410 2.498845 1.462131 0.000000 5 C 2.429891 2.823024 2.505029 1.457511 0.000000 6 C 1.448778 2.437358 2.864244 2.456588 1.353997 7 H 4.052818 2.708320 2.148370 3.465487 4.644044 8 H 1.089893 2.136670 3.460372 3.938210 3.391577 9 H 2.134041 1.089094 2.183828 3.472305 3.912021 10 C 3.692411 2.457252 1.367487 2.473911 3.769297 11 C 4.216360 3.762746 2.462846 1.371613 2.458271 12 H 3.433379 3.913726 3.477856 2.180863 1.090837 13 H 2.180770 3.396666 3.950679 3.456061 2.138505 14 H 4.923628 4.218921 2.777718 2.169964 3.456055 15 S 4.834560 3.946091 2.944677 3.226580 4.327835 16 O 4.787777 4.170221 2.995478 2.573904 3.561661 17 O 6.016516 4.960971 3.967216 4.445458 5.668082 18 H 4.607744 3.448598 2.163261 2.797744 4.233459 19 H 4.867011 4.638126 3.455680 2.154629 2.714705 6 7 8 9 10 6 C 0.000000 7 H 4.875059 0.000000 8 H 2.179246 4.772867 0.000000 9 H 3.437783 2.457800 2.491849 0.000000 10 C 4.226662 1.080414 4.589888 2.660885 0.000000 11 C 3.694801 3.960736 5.304915 4.634823 2.884384 12 H 2.134688 5.589481 4.304408 5.002672 4.641437 13 H 1.087454 5.934295 2.462260 4.306294 5.312223 14 H 4.613764 3.710067 6.006529 4.921216 2.684306 15 S 5.001374 2.933151 5.737454 4.309587 2.462735 16 O 4.531074 3.797474 5.795709 4.839627 2.966561 17 O 6.331082 3.172765 6.871487 5.089530 3.042583 18 H 4.937101 1.791754 5.560844 3.705094 1.082301 19 H 4.057897 5.025770 5.929808 5.582459 3.955094 11 12 13 14 15 11 C 0.000000 12 H 2.662219 0.000000 13 H 4.592679 2.495454 0.000000 14 H 1.084904 3.719121 5.569092 0.000000 15 S 3.062661 4.905722 5.967832 2.985586 0.000000 16 O 2.015364 3.872413 5.426092 2.192938 1.449814 17 O 4.126988 6.253015 7.328683 3.714472 1.422223 18 H 2.699068 4.939767 6.018691 2.104897 2.574117 19 H 1.083887 2.466035 4.780044 1.810385 3.736873 16 17 18 19 16 O 0.000000 17 O 2.609360 0.000000 18 H 2.895275 2.875999 0.000000 19 H 2.411636 4.810500 3.725603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742699 -1.089998 -0.489449 2 6 0 -1.617872 -1.549122 0.107182 3 6 0 -0.612211 -0.638493 0.654783 4 6 0 -0.868675 0.796004 0.535328 5 6 0 -2.084509 1.223596 -0.145297 6 6 0 -2.983335 0.332148 -0.625654 7 1 0 0.810955 -2.176755 1.127907 8 1 0 -3.498918 -1.769661 -0.881952 9 1 0 -1.430214 -2.616019 0.219618 10 6 0 0.573033 -1.122887 1.134971 11 6 0 0.085796 1.710446 0.901529 12 1 0 -2.244917 2.298148 -0.242932 13 1 0 -3.898493 0.648194 -1.120787 14 1 0 0.878448 1.500969 1.612050 15 16 0 1.995747 -0.139473 -0.618268 16 8 0 1.461257 1.201178 -0.480660 17 8 0 3.254229 -0.678340 -0.232829 18 1 0 1.222107 -0.567227 1.799290 19 1 0 0.008011 2.761063 0.646649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9820506 0.6878908 0.5919996 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9803455104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000869 -0.000250 0.000583 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.314287873908E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071764 0.000060027 0.000166489 2 6 -0.000159033 -0.000025280 -0.000176201 3 6 0.000554433 0.000159213 0.000504041 4 6 0.000865177 -0.001072506 -0.000267658 5 6 -0.000253087 0.000345457 -0.000072506 6 6 0.000014567 -0.000079498 -0.000035405 7 1 -0.000143802 -0.000128721 0.000088056 8 1 0.000031068 -0.000042068 -0.000036602 9 1 0.000067348 0.000001626 -0.000122830 10 6 0.000698586 0.001999468 -0.002243441 11 6 -0.001989118 0.000859328 0.003624016 12 1 -0.000011079 -0.000106168 0.000015039 13 1 0.000028075 0.000017350 0.000058260 14 1 -0.000084393 -0.000047661 -0.000149052 15 16 -0.002469294 -0.001361049 0.001684559 16 8 0.002369604 -0.000485930 -0.002685948 17 8 0.000645065 -0.000206578 0.000360085 18 1 0.000006920 0.000100088 -0.000372896 19 1 -0.000242803 0.000012901 -0.000338005 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624016 RMS 0.000982969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003484490 RMS 0.000543124 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.45D-04 DEPred=-1.40D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 4.0363D+00 2.8116D-01 Trust test= 1.04D+00 RLast= 9.37D-02 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00485 0.01341 0.01527 0.01638 0.01994 Eigenvalues --- 0.02039 0.02082 0.02108 0.02115 0.02122 Eigenvalues --- 0.02184 0.02789 0.04088 0.04626 0.06983 Eigenvalues --- 0.11149 0.11388 0.12154 0.14281 0.15560 Eigenvalues --- 0.15991 0.15999 0.16011 0.16105 0.17507 Eigenvalues --- 0.18988 0.21560 0.22005 0.22778 0.24532 Eigenvalues --- 0.26373 0.31539 0.32579 0.32806 0.32963 Eigenvalues --- 0.34867 0.34884 0.34987 0.34998 0.35345 Eigenvalues --- 0.36626 0.40351 0.41682 0.43709 0.45579 Eigenvalues --- 0.45955 0.46569 0.59685 0.884741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.20261752D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03973 -0.03973 Iteration 1 RMS(Cart)= 0.00790993 RMS(Int)= 0.00006541 Iteration 2 RMS(Cart)= 0.00008824 RMS(Int)= 0.00001423 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001423 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55777 -0.00014 -0.00005 -0.00037 -0.00042 2.55735 R2 2.73779 -0.00003 0.00008 -0.00030 -0.00021 2.73758 R3 2.05960 0.00001 0.00001 0.00011 0.00012 2.05971 R4 2.76473 0.00006 0.00014 0.00058 0.00071 2.76544 R5 2.05809 0.00001 0.00001 0.00013 0.00014 2.05823 R6 2.76303 -0.00084 -0.00009 -0.00259 -0.00269 2.76034 R7 2.58418 -0.00111 -0.00015 -0.00481 -0.00495 2.57922 R8 2.75430 0.00029 0.00017 0.00147 0.00164 2.75594 R9 2.59197 -0.00017 -0.00004 0.00096 0.00091 2.59288 R10 2.55868 -0.00002 -0.00001 0.00026 0.00025 2.55894 R11 2.06138 -0.00010 0.00000 -0.00029 -0.00030 2.06109 R12 2.05499 -0.00004 0.00000 -0.00011 -0.00012 2.05488 R13 2.04169 0.00009 0.00002 0.00013 0.00015 2.04183 R14 4.65390 -0.00286 0.00000 0.00000 0.00000 4.65390 R15 2.04525 -0.00016 -0.00006 -0.00145 -0.00151 2.04375 R16 2.05017 -0.00013 -0.00002 -0.00044 -0.00046 2.04971 R17 3.80849 0.00348 0.00000 0.00000 0.00000 3.80849 R18 2.04825 0.00007 0.00004 0.00006 0.00010 2.04835 R19 2.73975 0.00016 -0.00022 -0.00110 -0.00132 2.73843 R20 2.68761 0.00070 0.00002 0.00124 0.00126 2.68887 A1 2.10883 -0.00002 0.00003 -0.00011 -0.00009 2.10874 A2 2.12214 -0.00004 -0.00005 -0.00081 -0.00086 2.12128 A3 2.05222 0.00006 0.00002 0.00093 0.00095 2.05317 A4 2.12363 -0.00007 -0.00001 0.00007 0.00006 2.12368 A5 2.11881 0.00006 0.00000 -0.00022 -0.00022 2.11859 A6 2.04054 0.00001 0.00001 0.00021 0.00022 2.04076 A7 2.04824 0.00018 -0.00001 0.00046 0.00045 2.04869 A8 2.10218 0.00012 0.00017 0.00004 0.00022 2.10240 A9 2.12733 -0.00031 -0.00016 -0.00107 -0.00125 2.12608 A10 2.06269 0.00002 0.00004 -0.00012 -0.00008 2.06261 A11 2.10623 0.00002 -0.00005 0.00474 0.00464 2.11087 A12 2.10549 -0.00003 0.00003 -0.00335 -0.00332 2.10217 A13 2.12501 -0.00009 -0.00005 -0.00008 -0.00014 2.12488 A14 2.04143 0.00006 0.00007 0.00080 0.00087 2.04230 A15 2.11669 0.00003 -0.00002 -0.00074 -0.00076 2.11593 A16 2.09748 -0.00002 0.00000 -0.00015 -0.00015 2.09733 A17 2.05768 0.00005 0.00003 0.00083 0.00086 2.05853 A18 2.12803 -0.00003 -0.00003 -0.00068 -0.00071 2.12732 A19 2.13423 -0.00015 -0.00012 -0.00184 -0.00196 2.13227 A20 2.15732 0.00007 0.00009 0.00129 0.00138 2.15869 A21 1.95276 0.00011 -0.00010 -0.00028 -0.00039 1.95237 A22 2.15861 -0.00008 0.00010 0.00069 0.00078 2.15940 A23 1.69446 -0.00034 0.00011 0.00470 0.00476 1.69922 A24 2.13353 -0.00010 -0.00006 -0.00358 -0.00364 2.12990 A25 1.47237 -0.00009 -0.00039 -0.00215 -0.00254 1.46983 A26 1.97534 0.00021 0.00019 0.00345 0.00362 1.97896 A27 1.70383 0.00026 -0.00086 -0.00553 -0.00635 1.69748 A28 2.27951 -0.00057 -0.00005 -0.00418 -0.00423 2.27528 A29 2.15360 -0.00086 -0.00044 -0.00042 -0.00093 2.15267 D1 0.01614 0.00006 0.00019 0.00211 0.00230 0.01845 D2 3.13542 0.00013 0.00019 0.00510 0.00529 3.14071 D3 -3.12334 -0.00001 0.00008 -0.00073 -0.00065 -3.12399 D4 -0.00406 0.00006 0.00008 0.00226 0.00234 -0.00172 D5 -0.00887 -0.00002 0.00015 0.00116 0.00131 -0.00757 D6 3.13231 -0.00001 0.00002 0.00119 0.00121 3.13352 D7 3.13069 0.00006 0.00025 0.00389 0.00414 3.13483 D8 -0.01131 0.00007 0.00013 0.00392 0.00404 -0.00727 D9 0.00157 -0.00005 -0.00034 -0.00526 -0.00560 -0.00404 D10 -3.03030 0.00013 -0.00029 0.00053 0.00025 -3.03005 D11 -3.11866 -0.00012 -0.00034 -0.00812 -0.00846 -3.12712 D12 0.13265 0.00006 -0.00029 -0.00232 -0.00261 0.13004 D13 -0.02548 -0.00001 0.00017 0.00521 0.00538 -0.02010 D14 -3.02606 -0.00006 -0.00002 -0.00462 -0.00466 -3.03072 D15 3.00470 -0.00016 0.00014 -0.00060 -0.00046 3.00424 D16 0.00412 -0.00021 -0.00005 -0.01042 -0.01050 -0.00638 D17 0.00199 -0.00022 0.00023 -0.01979 -0.01957 -0.01758 D18 -2.81939 -0.00036 0.00079 -0.01641 -0.01562 -2.83502 D19 -3.02481 -0.00006 0.00027 -0.01383 -0.01356 -3.03838 D20 0.43699 -0.00021 0.00084 -0.01046 -0.00962 0.42737 D21 0.03361 0.00005 0.00015 -0.00225 -0.00210 0.03152 D22 -3.11823 -0.00002 0.00002 -0.00513 -0.00510 -3.12333 D23 3.03426 0.00011 0.00033 0.00825 0.00856 3.04282 D24 -0.11759 0.00004 0.00020 0.00537 0.00555 -0.11204 D25 -0.41813 0.00006 0.00075 -0.00049 0.00026 -0.41787 D26 1.11650 -0.00029 0.00036 0.00010 0.00043 1.11693 D27 2.92599 -0.00023 -0.00063 -0.00443 -0.00508 2.92091 D28 2.86795 0.00001 0.00055 -0.01084 -0.01029 2.85766 D29 -1.88062 -0.00034 0.00016 -0.01025 -0.01011 -1.89073 D30 -0.07112 -0.00028 -0.00083 -0.01478 -0.01563 -0.08675 D31 -0.01660 -0.00004 -0.00031 -0.00102 -0.00134 -0.01794 D32 3.12542 -0.00005 -0.00018 -0.00105 -0.00123 3.12418 D33 3.13568 0.00003 -0.00018 0.00197 0.00178 3.13747 D34 -0.00549 0.00003 -0.00005 0.00194 0.00189 -0.00360 D35 -0.99207 0.00022 0.00106 0.02355 0.02461 -0.96746 D36 1.16020 0.00015 0.00113 0.02389 0.02501 1.18521 D37 3.12709 0.00034 0.00131 0.02743 0.02876 -3.12733 D38 -1.81877 0.00047 -0.00194 -0.00297 -0.00491 -1.82368 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.033744 0.001800 NO RMS Displacement 0.007897 0.001200 NO Predicted change in Energy=-2.815756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585527 1.603281 -0.227170 2 6 0 -0.414702 1.033888 0.142102 3 6 0 0.712355 1.835287 0.620715 4 6 0 0.529314 3.283209 0.681404 5 6 0 -0.746383 3.835201 0.240073 6 6 0 -1.758356 3.040909 -0.182638 7 1 0 2.087660 0.192883 0.729087 8 1 0 -2.429003 1.002946 -0.567968 9 1 0 -0.274991 -0.045892 0.113000 10 6 0 1.922354 1.252205 0.863148 11 6 0 1.575421 4.114103 0.994320 12 1 0 -0.856238 4.919708 0.276944 13 1 0 -2.715942 3.449027 -0.497109 14 1 0 2.446139 3.799476 1.559429 15 16 0 3.135027 2.360571 -0.971523 16 8 0 2.721621 3.701943 -0.611307 17 8 0 4.394379 1.714285 -0.826763 18 1 0 2.698704 1.708317 1.462226 19 1 0 1.520051 5.187134 0.851248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353293 0.000000 3 C 2.460284 1.463410 0.000000 4 C 2.849599 2.498291 1.460707 0.000000 5 C 2.429803 2.822582 2.504489 1.458380 0.000000 6 C 1.448664 2.437005 2.864142 2.457379 1.354131 7 H 4.049191 2.704377 2.144924 3.461334 4.640842 8 H 1.089954 2.136017 3.460331 3.938550 3.392022 9 H 2.133774 1.089169 2.184367 3.471729 3.911680 10 C 3.690160 2.455484 1.364865 2.469528 3.765933 11 C 4.217565 3.764916 2.465252 1.372094 2.457122 12 H 3.432882 3.913149 3.477401 2.182080 1.090680 13 H 2.181166 3.396645 3.950558 3.456599 2.138160 14 H 4.926413 4.223945 2.783026 2.170640 3.454588 15 S 4.838510 3.949788 2.946266 3.220740 4.325257 16 O 4.806607 4.186008 3.006565 2.579273 3.573467 17 O 6.010916 4.952666 3.958173 4.435631 5.662497 18 H 4.606488 3.448316 2.160983 2.792171 4.229175 19 H 4.863291 4.636335 3.455487 2.152983 2.708870 6 7 8 9 10 6 C 0.000000 7 H 4.871789 0.000000 8 H 2.179804 4.768522 0.000000 9 H 3.437457 2.453303 2.490692 0.000000 10 C 4.223832 1.080492 4.587433 2.660095 0.000000 11 C 3.694731 3.963421 5.306172 4.637489 2.885832 12 H 2.134225 5.586935 4.304474 5.002190 4.638404 13 H 1.087393 5.931326 2.463873 4.306383 5.309437 14 H 4.613892 3.718265 6.009444 4.927836 2.692164 15 S 5.003039 2.947529 5.741466 4.312247 2.462735 16 O 4.548727 3.809470 5.815101 4.852893 2.968848 17 O 6.327004 3.171166 6.865241 5.077834 3.029888 18 H 4.934244 1.790924 5.559912 3.706821 1.081504 19 H 4.052548 5.027887 5.925929 5.581374 3.955458 11 12 13 14 15 11 C 0.000000 12 H 2.660187 0.000000 13 H 4.591567 2.494105 0.000000 14 H 1.084661 3.715560 5.567697 0.000000 15 S 3.061337 4.902862 5.970230 2.991777 0.000000 16 O 2.015364 3.882399 5.444640 2.190319 1.449116 17 O 4.125773 6.249952 7.326300 3.719889 1.422888 18 H 2.696017 4.935133 6.015601 2.108598 2.557136 19 H 1.083941 2.459286 4.773124 1.812389 3.730965 16 17 18 19 16 O 0.000000 17 O 2.606784 0.000000 18 H 2.876562 2.848653 0.000000 19 H 2.405958 4.810215 3.723531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747035 -1.087472 -0.486485 2 6 0 -1.621305 -1.548485 0.106474 3 6 0 -0.613166 -0.639470 0.653205 4 6 0 -0.864359 0.794259 0.530784 5 6 0 -2.082213 1.224717 -0.146275 6 6 0 -2.985294 0.335003 -0.622223 7 1 0 0.798912 -2.180642 1.134377 8 1 0 -3.504083 -1.766599 -0.878483 9 1 0 -1.433217 -2.615877 0.214124 10 6 0 0.570757 -1.124529 1.128497 11 6 0 0.087264 1.711297 0.899695 12 1 0 -2.242164 2.299305 -0.242497 13 1 0 -3.901704 0.653618 -1.113245 14 1 0 0.876527 1.505649 1.614721 15 16 0 1.995385 -0.137469 -0.621135 16 8 0 1.476464 1.207147 -0.470577 17 8 0 3.245303 -0.692249 -0.228027 18 1 0 1.229087 -0.566650 1.780435 19 1 0 0.008455 2.759599 0.635531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9818388 0.6882750 0.5915167 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9955456553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000388 0.000042 0.000794 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.314785223884E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037488 -0.000069228 -0.000086415 2 6 -0.000196323 -0.000160149 0.000006423 3 6 -0.001177997 0.000728770 -0.000663472 4 6 0.000054871 0.000854345 0.000279981 5 6 -0.000160918 -0.000071151 -0.000153551 6 6 0.000182406 0.000202029 0.000113636 7 1 0.000310342 -0.000171038 -0.000349308 8 1 -0.000028119 0.000051855 -0.000004072 9 1 0.000047854 0.000032818 0.000042379 10 6 0.002329448 0.000540036 -0.001284509 11 6 -0.002483730 0.000292647 0.003130329 12 1 0.000113770 -0.000058940 -0.000062648 13 1 -0.000023566 -0.000046781 0.000044444 14 1 -0.000025636 -0.000034245 -0.000153299 15 16 -0.001388287 -0.002166627 0.001435032 16 8 0.001829164 -0.000035136 -0.002776084 17 8 0.000360775 -0.000054543 0.000052048 18 1 0.000297074 0.000054794 0.000382802 19 1 -0.000078617 0.000110544 0.000046285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130329 RMS 0.000910433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003905629 RMS 0.000599200 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -4.97D-06 DEPred=-2.82D-05 R= 1.77D-01 Trust test= 1.77D-01 RLast= 6.45D-02 DXMaxT set to 2.40D+00 ITU= 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00527 0.01303 0.01532 0.01718 0.01974 Eigenvalues --- 0.02017 0.02097 0.02114 0.02119 0.02131 Eigenvalues --- 0.02378 0.03174 0.03661 0.04517 0.06706 Eigenvalues --- 0.10322 0.11481 0.12525 0.14168 0.15503 Eigenvalues --- 0.15990 0.15999 0.16012 0.16122 0.16875 Eigenvalues --- 0.18896 0.21996 0.22452 0.23676 0.24785 Eigenvalues --- 0.27229 0.31569 0.32485 0.32759 0.32964 Eigenvalues --- 0.34842 0.34877 0.34970 0.34996 0.35147 Eigenvalues --- 0.38712 0.40479 0.41837 0.43718 0.45302 Eigenvalues --- 0.45992 0.47962 0.66814 0.876831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.52970520D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54371 0.51280 -0.05651 Iteration 1 RMS(Cart)= 0.00497365 RMS(Int)= 0.00001955 Iteration 2 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55735 0.00009 0.00012 0.00006 0.00018 2.55753 R2 2.73758 0.00015 0.00022 -0.00025 -0.00003 2.73755 R3 2.05971 -0.00001 -0.00004 0.00002 -0.00002 2.05969 R4 2.76544 0.00013 -0.00013 0.00001 -0.00012 2.76532 R5 2.05823 -0.00003 -0.00005 0.00001 -0.00004 2.05819 R6 2.76034 0.00002 0.00110 -0.00158 -0.00048 2.75985 R7 2.57922 0.00192 0.00205 0.00076 0.00280 2.58202 R8 2.75594 -0.00014 -0.00050 0.00015 -0.00036 2.75558 R9 2.59288 -0.00091 -0.00048 -0.00120 -0.00167 2.59121 R10 2.55894 -0.00018 -0.00013 -0.00004 -0.00017 2.55877 R11 2.06109 -0.00007 0.00013 -0.00033 -0.00020 2.06089 R12 2.05488 -0.00001 0.00005 -0.00009 -0.00004 2.05483 R13 2.04183 0.00026 -0.00004 0.00068 0.00064 2.04247 R14 4.65390 -0.00251 0.00000 0.00000 0.00000 4.65390 R15 2.04375 0.00045 0.00061 0.00028 0.00089 2.04463 R16 2.04971 -0.00009 0.00019 -0.00045 -0.00027 2.04944 R17 3.80849 0.00391 0.00000 0.00000 0.00000 3.80849 R18 2.04835 0.00011 0.00001 0.00021 0.00022 2.04857 R19 2.73843 0.00117 0.00029 0.00259 0.00287 2.74130 R20 2.68887 0.00035 -0.00055 0.00123 0.00068 2.68955 A1 2.10874 0.00005 0.00008 0.00005 0.00012 2.10886 A2 2.12128 0.00004 0.00032 -0.00033 -0.00001 2.12127 A3 2.05317 -0.00009 -0.00040 0.00028 -0.00012 2.05305 A4 2.12368 -0.00012 -0.00003 -0.00029 -0.00033 2.12336 A5 2.11859 0.00012 0.00010 0.00026 0.00036 2.11895 A6 2.04076 0.00000 -0.00009 0.00005 -0.00004 2.04071 A7 2.04869 -0.00010 -0.00023 0.00020 -0.00002 2.04867 A8 2.10240 0.00036 0.00014 0.00035 0.00049 2.10289 A9 2.12608 -0.00025 0.00035 -0.00067 -0.00032 2.12575 A10 2.06261 0.00024 0.00010 0.00043 0.00053 2.06314 A11 2.11087 -0.00079 -0.00219 0.00064 -0.00154 2.10934 A12 2.10217 0.00052 0.00156 -0.00094 0.00062 2.10280 A13 2.12488 -0.00012 -0.00001 -0.00042 -0.00043 2.12445 A14 2.04230 -0.00002 -0.00029 0.00027 -0.00002 2.04228 A15 2.11593 0.00015 0.00031 0.00014 0.00046 2.11638 A16 2.09733 0.00006 0.00007 0.00005 0.00012 2.09745 A17 2.05853 -0.00007 -0.00035 0.00028 -0.00006 2.05847 A18 2.12732 0.00002 0.00028 -0.00034 -0.00006 2.12726 A19 2.13227 0.00021 0.00073 0.00041 0.00113 2.13340 A20 2.15869 0.00000 -0.00051 0.00074 0.00022 2.15891 A21 1.95237 -0.00015 0.00003 0.00069 0.00071 1.95308 A22 2.15940 -0.00005 -0.00021 -0.00012 -0.00034 2.15905 A23 1.69922 -0.00095 -0.00202 -0.00222 -0.00424 1.69498 A24 2.12990 0.00008 0.00157 -0.00192 -0.00036 2.12953 A25 1.46983 0.00027 0.00060 0.00029 0.00090 1.47073 A26 1.97896 0.00002 -0.00138 0.00258 0.00119 1.98015 A27 1.69748 0.00048 0.00167 -0.00049 0.00118 1.69866 A28 2.27528 -0.00030 0.00186 -0.00377 -0.00192 2.27336 A29 2.15267 0.00015 -0.00020 0.00207 0.00187 2.15454 D1 0.01845 0.00001 -0.00078 0.00066 -0.00013 0.01832 D2 3.14071 -0.00003 -0.00214 0.00149 -0.00066 3.14006 D3 -3.12399 0.00003 0.00041 -0.00016 0.00025 -3.12374 D4 -0.00172 -0.00001 -0.00095 0.00067 -0.00028 -0.00200 D5 -0.00757 0.00004 -0.00039 0.00164 0.00125 -0.00632 D6 3.13352 0.00000 -0.00052 0.00118 0.00067 3.13418 D7 3.13483 0.00003 -0.00153 0.00242 0.00089 3.13572 D8 -0.00727 -0.00002 -0.00166 0.00197 0.00031 -0.00696 D9 -0.00404 -0.00003 0.00207 -0.00314 -0.00107 -0.00510 D10 -3.03005 -0.00004 -0.00052 -0.00194 -0.00246 -3.03252 D11 -3.12712 0.00000 0.00337 -0.00394 -0.00057 -3.12769 D12 0.13004 -0.00001 0.00077 -0.00274 -0.00196 0.12808 D13 -0.02010 0.00000 -0.00221 0.00338 0.00117 -0.01893 D14 -3.03072 0.00015 0.00210 0.00228 0.00439 -3.02634 D15 3.00424 0.00005 0.00041 0.00223 0.00264 3.00688 D16 -0.00638 0.00021 0.00472 0.00113 0.00586 -0.00052 D17 -0.01758 0.00036 0.00925 0.00305 0.01230 -0.00528 D18 -2.83502 0.00014 0.00826 -0.00436 0.00389 -2.83112 D19 -3.03838 0.00034 0.00657 0.00424 0.01082 -3.02756 D20 0.42737 0.00012 0.00558 -0.00317 0.00241 0.42978 D21 0.03152 0.00006 0.00116 -0.00128 -0.00011 0.03140 D22 -3.12333 0.00011 0.00236 -0.00183 0.00052 -3.12281 D23 3.04282 -0.00020 -0.00343 -0.00006 -0.00349 3.03933 D24 -0.11204 -0.00015 -0.00224 -0.00062 -0.00285 -0.11489 D25 -0.41787 0.00013 0.00095 0.00111 0.00206 -0.41580 D26 1.11693 -0.00017 0.00032 -0.00002 0.00030 1.11723 D27 2.92091 -0.00021 0.00142 -0.00264 -0.00123 2.91968 D28 2.85766 0.00031 0.00548 -0.00011 0.00537 2.86303 D29 -1.89073 0.00001 0.00485 -0.00125 0.00360 -1.88713 D30 -0.08675 -0.00003 0.00595 -0.00387 0.00208 -0.08467 D31 -0.01794 -0.00008 0.00017 -0.00127 -0.00110 -0.01904 D32 3.12418 -0.00003 0.00030 -0.00080 -0.00050 3.12369 D33 3.13747 -0.00013 -0.00107 -0.00069 -0.00176 3.13571 D34 -0.00360 -0.00008 -0.00093 -0.00022 -0.00115 -0.00475 D35 -0.96746 0.00001 -0.00972 0.00148 -0.00823 -0.97569 D36 1.18521 0.00003 -0.00980 0.00146 -0.00834 1.17686 D37 -3.12733 0.00005 -0.01125 0.00412 -0.00713 -3.13446 D38 -1.82368 -0.00007 -0.00052 0.00525 0.00472 -1.81896 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.022443 0.001800 NO RMS Displacement 0.004989 0.001200 NO Predicted change in Energy=-1.701108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583473 1.604321 -0.229575 2 6 0 -0.412887 1.034944 0.140826 3 6 0 0.712532 1.836547 0.622747 4 6 0 0.528554 3.284063 0.684119 5 6 0 -0.746520 3.836194 0.241783 6 6 0 -1.757453 3.041723 -0.182788 7 1 0 2.093996 0.196010 0.726203 8 1 0 -2.426048 1.004059 -0.572687 9 1 0 -0.272281 -0.044668 0.110710 10 6 0 1.923378 1.253609 0.869617 11 6 0 1.575242 4.113465 0.995166 12 1 0 -0.856339 4.920587 0.278953 13 1 0 -2.714984 3.449573 -0.497699 14 1 0 2.447485 3.797082 1.556660 15 16 0 3.129272 2.354141 -0.974214 16 8 0 2.711598 3.696419 -0.616187 17 8 0 4.392730 1.714952 -0.830165 18 1 0 2.696679 1.708879 1.474103 19 1 0 1.520403 5.186580 0.851643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353387 0.000000 3 C 2.460086 1.463347 0.000000 4 C 2.849040 2.498002 1.460452 0.000000 5 C 2.429799 2.822853 2.504507 1.458192 0.000000 6 C 1.448648 2.437159 2.863942 2.456844 1.354042 7 H 4.052238 2.707571 2.147209 3.462435 4.642643 8 H 1.089942 2.136088 3.460171 3.937976 3.391926 9 H 2.134053 1.089146 2.184264 3.471396 3.911927 10 C 3.691778 2.457048 1.366348 2.470362 3.767264 11 C 4.215836 3.762957 2.463193 1.371208 2.456633 12 H 3.432921 3.913304 3.477191 2.181810 1.090574 13 H 2.181092 3.396733 3.950332 3.456099 2.138027 14 H 4.924171 4.220867 2.779560 2.169519 3.454287 15 S 4.829771 3.940874 2.942587 3.221577 4.323991 16 O 4.793118 4.173599 2.998391 2.574202 3.565703 17 O 6.007325 4.949666 3.958483 4.437006 5.662211 18 H 4.607944 3.449814 2.162855 2.793930 4.230803 19 H 4.861652 4.634539 3.453661 2.152068 2.708212 6 7 8 9 10 6 C 0.000000 7 H 4.874218 0.000000 8 H 2.179705 4.771882 0.000000 9 H 3.437686 2.456833 2.491098 0.000000 10 C 4.225331 1.080830 4.589120 2.661275 0.000000 11 C 3.693651 3.960795 5.304422 4.635264 2.883702 12 H 2.134325 5.588035 4.304471 5.002318 4.639228 13 H 1.087371 5.933793 2.463666 4.306585 5.310952 14 H 4.612781 3.712457 6.007198 4.924119 2.686256 15 S 4.997920 2.936110 5.731102 4.301385 2.462735 16 O 4.537497 3.799514 5.800527 4.840212 2.965843 17 O 6.324885 3.164434 6.860568 5.073839 3.033117 18 H 4.935691 1.792025 5.561335 3.707896 1.081974 19 H 4.051518 5.024991 5.924245 5.579306 3.953603 11 12 13 14 15 11 C 0.000000 12 H 2.660261 0.000000 13 H 4.590799 2.494320 0.000000 14 H 1.084519 3.716188 5.567067 0.000000 15 S 3.064097 4.903281 5.965096 2.992029 0.000000 16 O 2.015364 3.876859 5.433486 2.191153 1.450636 17 O 4.125886 6.249717 7.323868 3.717012 1.423249 18 H 2.696115 4.936333 6.016985 2.104639 2.568609 19 H 1.084058 2.459192 4.772464 1.813074 3.734290 16 17 18 19 16 O 0.000000 17 O 2.607336 0.000000 18 H 2.884414 2.861167 0.000000 19 H 2.407084 4.809464 3.723639 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740806 -1.091600 -0.487501 2 6 0 -1.614778 -1.549353 0.107628 3 6 0 -0.610823 -0.637065 0.656434 4 6 0 -0.865893 0.795584 0.532434 5 6 0 -2.083597 1.222661 -0.146627 6 6 0 -2.983370 0.330125 -0.623303 7 1 0 0.810935 -2.172942 1.136217 8 1 0 -3.495087 -1.772937 -0.880967 9 1 0 -1.423534 -2.616087 0.216001 10 6 0 0.574064 -1.118388 1.137350 11 6 0 0.084640 1.713448 0.898800 12 1 0 -2.245699 2.296702 -0.244145 13 1 0 -3.900102 0.645863 -1.115530 14 1 0 0.876167 1.508415 1.611282 15 16 0 1.992384 -0.140063 -0.622284 16 8 0 1.466744 1.204132 -0.476728 17 8 0 3.247122 -0.684512 -0.228778 18 1 0 1.227223 -0.558705 1.793709 19 1 0 0.004391 2.761276 0.632721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9804316 0.6891195 0.5927309 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 337.0540048521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001117 -0.000144 -0.000772 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316243489721E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050500 -0.000088441 -0.000015555 2 6 -0.000022928 -0.000089554 -0.000028844 3 6 -0.000066930 -0.000254938 -0.000077247 4 6 -0.000540062 0.000158243 0.000109149 5 6 -0.000203285 -0.000067502 -0.000076109 6 6 0.000073433 0.000119454 0.000003021 7 1 -0.000025619 -0.000003137 0.000103685 8 1 -0.000030823 0.000037229 -0.000003007 9 1 0.000029516 0.000035693 0.000025142 10 6 0.001504914 0.001018547 -0.002330109 11 6 -0.001687749 0.001025149 0.003066681 12 1 0.000068359 -0.000009695 -0.000028125 13 1 -0.000043918 -0.000041775 0.000025599 14 1 0.000057092 0.000071902 -0.000011801 15 16 -0.001656395 -0.001187144 0.002138849 16 8 0.002318182 -0.000882796 -0.003116066 17 8 0.000139353 0.000014400 0.000070374 18 1 0.000030555 0.000038333 0.000031498 19 1 0.000005805 0.000106033 0.000112864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116066 RMS 0.000910068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003644576 RMS 0.000509145 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.46D-05 DEPred=-1.70D-05 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 4.0363D+00 7.9993D-02 Trust test= 8.57D-01 RLast= 2.67D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00534 0.01381 0.01540 0.01732 0.01960 Eigenvalues --- 0.02038 0.02097 0.02114 0.02119 0.02133 Eigenvalues --- 0.02369 0.03372 0.04097 0.04589 0.06344 Eigenvalues --- 0.10380 0.11501 0.12545 0.14060 0.15612 Eigenvalues --- 0.15981 0.15998 0.16006 0.16119 0.16393 Eigenvalues --- 0.19236 0.21995 0.22423 0.23398 0.24947 Eigenvalues --- 0.27880 0.31569 0.32472 0.32756 0.32989 Eigenvalues --- 0.34861 0.34885 0.34990 0.35010 0.35263 Eigenvalues --- 0.40058 0.41296 0.43411 0.44723 0.45837 Eigenvalues --- 0.47229 0.52665 0.65331 0.871331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.58791500D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74538 0.13316 0.10762 0.01383 Iteration 1 RMS(Cart)= 0.00114888 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000175 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55753 0.00000 0.00002 0.00001 0.00004 2.55757 R2 2.73755 0.00009 0.00000 0.00000 0.00001 2.73755 R3 2.05969 0.00000 -0.00001 0.00002 0.00001 2.05970 R4 2.76532 0.00000 -0.00010 0.00000 -0.00010 2.76522 R5 2.05819 -0.00003 -0.00001 -0.00006 -0.00007 2.05811 R6 2.75985 0.00042 0.00048 0.00026 0.00075 2.76060 R7 2.58202 0.00021 -0.00006 0.00037 0.00031 2.58233 R8 2.75558 0.00008 -0.00017 0.00023 0.00006 2.75564 R9 2.59121 0.00061 0.00033 0.00130 0.00163 2.59284 R10 2.55877 -0.00002 0.00002 -0.00005 -0.00003 2.55874 R11 2.06089 -0.00002 0.00009 -0.00013 -0.00004 2.06085 R12 2.05483 0.00002 0.00003 0.00001 0.00004 2.05487 R13 2.04247 -0.00001 -0.00019 0.00013 -0.00006 2.04241 R14 4.65390 -0.00261 0.00000 0.00000 0.00000 4.65390 R15 2.04463 0.00006 -0.00002 0.00021 0.00019 2.04483 R16 2.04944 0.00002 0.00013 -0.00009 0.00004 2.04949 R17 3.80849 0.00364 0.00000 0.00000 0.00000 3.80849 R18 2.04857 0.00009 -0.00008 0.00028 0.00020 2.04877 R19 2.74130 -0.00013 -0.00049 0.00051 0.00002 2.74132 R20 2.68955 0.00012 -0.00033 0.00052 0.00019 2.68974 A1 2.10886 0.00004 -0.00003 0.00004 0.00001 2.10887 A2 2.12127 0.00003 0.00012 0.00010 0.00022 2.12149 A3 2.05305 -0.00007 -0.00009 -0.00013 -0.00023 2.05282 A4 2.12336 -0.00003 0.00008 -0.00013 -0.00005 2.12331 A5 2.11895 0.00006 -0.00006 0.00027 0.00020 2.11916 A6 2.04071 -0.00003 -0.00002 -0.00014 -0.00016 2.04056 A7 2.04867 0.00002 -0.00004 0.00020 0.00016 2.04883 A8 2.10289 -0.00008 -0.00021 -0.00033 -0.00054 2.10235 A9 2.12575 0.00005 0.00029 0.00017 0.00046 2.12621 A10 2.06314 -0.00009 -0.00014 -0.00023 -0.00037 2.06277 A11 2.10934 -0.00018 -0.00016 0.00028 0.00013 2.10946 A12 2.10280 0.00026 0.00023 -0.00016 0.00007 2.10287 A13 2.12445 0.00000 0.00014 -0.00001 0.00014 2.12459 A14 2.04228 -0.00006 -0.00013 -0.00019 -0.00032 2.04196 A15 2.11638 0.00005 -0.00001 0.00020 0.00018 2.11657 A16 2.09745 0.00005 -0.00001 0.00011 0.00009 2.09755 A17 2.05847 -0.00008 -0.00010 -0.00017 -0.00027 2.05820 A18 2.12726 0.00002 0.00011 0.00006 0.00017 2.12744 A19 2.13340 0.00001 -0.00001 0.00001 0.00001 2.13340 A20 2.15891 -0.00004 -0.00025 -0.00010 -0.00035 2.15856 A21 1.95308 0.00000 -0.00010 -0.00003 -0.00012 1.95296 A22 2.15905 0.00005 -0.00004 0.00034 0.00030 2.15935 A23 1.69498 -0.00040 0.00046 -0.00050 -0.00003 1.69495 A24 2.12953 0.00005 0.00056 -0.00049 0.00007 2.12960 A25 1.47073 -0.00010 0.00022 -0.00047 -0.00025 1.47047 A26 1.98015 -0.00009 -0.00081 0.00027 -0.00053 1.97961 A27 1.69866 0.00046 0.00077 0.00045 0.00122 1.69988 A28 2.27336 -0.00025 0.00102 -0.00210 -0.00108 2.27228 A29 2.15454 -0.00085 -0.00021 0.00012 -0.00008 2.15446 D1 0.01832 0.00002 -0.00031 0.00027 -0.00004 0.01827 D2 3.14006 0.00004 -0.00054 0.00023 -0.00031 3.13974 D3 -3.12374 0.00000 -0.00001 0.00025 0.00024 -3.12350 D4 -0.00200 0.00002 -0.00024 0.00021 -0.00003 -0.00203 D5 -0.00632 -0.00002 -0.00053 0.00059 0.00006 -0.00626 D6 3.13418 -0.00001 -0.00032 0.00072 0.00040 3.13458 D7 3.13572 0.00000 -0.00082 0.00061 -0.00021 3.13551 D8 -0.00696 0.00001 -0.00061 0.00074 0.00013 -0.00684 D9 -0.00510 0.00004 0.00107 -0.00056 0.00051 -0.00460 D10 -3.03252 0.00010 0.00070 -0.00099 -0.00030 -3.03282 D11 -3.12769 0.00001 0.00129 -0.00053 0.00076 -3.12693 D12 0.12808 0.00007 0.00092 -0.00096 -0.00005 0.12804 D13 -0.01893 -0.00009 -0.00101 0.00005 -0.00096 -0.01989 D14 -3.02634 -0.00003 -0.00054 0.00100 0.00046 -3.02588 D15 3.00688 -0.00016 -0.00067 0.00046 -0.00021 3.00668 D16 -0.00052 -0.00010 -0.00020 0.00141 0.00121 0.00069 D17 -0.00528 -0.00012 -0.00083 -0.00053 -0.00136 -0.00665 D18 -2.83112 -0.00004 0.00063 -0.00006 0.00057 -2.83056 D19 -3.02756 -0.00006 -0.00120 -0.00098 -0.00218 -3.02974 D20 0.42978 0.00003 0.00026 -0.00051 -0.00025 0.42953 D21 0.03140 0.00009 0.00023 0.00079 0.00102 0.03242 D22 -3.12281 0.00007 0.00048 0.00078 0.00126 -3.12155 D23 3.03933 0.00000 -0.00027 -0.00012 -0.00039 3.03894 D24 -0.11489 -0.00002 -0.00002 -0.00013 -0.00014 -0.11503 D25 -0.41580 -0.00006 -0.00082 0.00013 -0.00069 -0.41649 D26 1.11723 -0.00045 -0.00025 -0.00073 -0.00098 1.11625 D27 2.91968 -0.00015 0.00115 -0.00066 0.00049 2.92018 D28 2.86303 0.00003 -0.00031 0.00110 0.00079 2.86382 D29 -1.88713 -0.00036 0.00025 0.00024 0.00050 -1.88663 D30 -0.08467 -0.00006 0.00166 0.00032 0.00198 -0.08270 D31 -0.01904 -0.00004 0.00055 -0.00112 -0.00057 -0.01961 D32 3.12369 -0.00005 0.00034 -0.00126 -0.00092 3.12277 D33 3.13571 -0.00001 0.00029 -0.00111 -0.00082 3.13489 D34 -0.00475 -0.00003 0.00008 -0.00125 -0.00117 -0.00592 D35 -0.97569 -0.00002 -0.00126 -0.00004 -0.00131 -0.97700 D36 1.17686 0.00004 -0.00131 0.00028 -0.00103 1.17584 D37 -3.13446 -0.00008 -0.00213 0.00048 -0.00166 -3.13612 D38 -1.81896 0.00004 0.00007 0.00173 0.00180 -1.81716 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.004789 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-1.754465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583831 1.604211 -0.229462 2 6 0 -0.413123 1.034755 0.140504 3 6 0 0.712413 1.836314 0.622060 4 6 0 0.528387 3.284187 0.684277 5 6 0 -0.746743 3.836123 0.241753 6 6 0 -1.757768 3.041615 -0.182475 7 1 0 2.092717 0.194696 0.726406 8 1 0 -2.426754 1.004187 -0.572145 9 1 0 -0.272452 -0.044814 0.110581 10 6 0 1.923118 1.252585 0.868649 11 6 0 1.575931 4.114160 0.994726 12 1 0 -0.856173 4.920552 0.278381 13 1 0 -2.715637 3.449226 -0.496736 14 1 0 2.448691 3.798144 1.555669 15 16 0 3.130095 2.354153 -0.973855 16 8 0 2.711442 3.696462 -0.617054 17 8 0 4.394399 1.716915 -0.827630 18 1 0 2.696513 1.707527 1.473440 19 1 0 1.520658 5.187482 0.852129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353407 0.000000 3 C 2.460020 1.463292 0.000000 4 C 2.849334 2.498414 1.460846 0.000000 5 C 2.429854 2.822979 2.504596 1.458224 0.000000 6 C 1.448651 2.437185 2.863882 2.456951 1.354026 7 H 4.051842 2.707068 2.147333 3.463215 4.642996 8 H 1.089945 2.136238 3.460193 3.938256 3.391862 9 H 2.134158 1.089107 2.184082 3.471703 3.912011 10 C 3.691636 2.456759 1.366511 2.471168 3.767734 11 C 4.216939 3.764142 2.464371 1.372072 2.457455 12 H 3.433003 3.913403 3.477226 2.181617 1.090552 13 H 2.180940 3.396662 3.950280 3.456258 2.138130 14 H 4.925573 4.222439 2.781198 2.170493 3.455230 15 S 4.830903 3.941700 2.942837 3.222304 4.324790 16 O 4.793445 4.173906 2.998612 2.574716 3.565964 17 O 6.009138 4.951252 3.958899 4.437144 5.662681 18 H 4.607808 3.449519 2.162889 2.794531 4.231310 19 H 4.862872 4.635845 3.454927 2.152977 2.709214 6 7 8 9 10 6 C 0.000000 7 H 4.874141 0.000000 8 H 2.179564 4.771491 0.000000 9 H 3.437745 2.455734 2.491493 0.000000 10 C 4.225448 1.080799 4.589006 2.660533 0.000000 11 C 3.694551 3.962482 5.305517 4.636302 2.885316 12 H 2.134401 5.588417 4.304421 5.002375 4.639705 13 H 1.087390 5.933659 2.463201 4.306542 5.311078 14 H 4.613868 3.714732 6.008640 4.925569 2.688512 15 S 4.999009 2.937737 5.732569 4.302135 2.462735 16 O 4.537789 3.801326 5.800985 4.840478 2.966699 17 O 6.326154 3.167006 6.863045 5.075769 3.033183 18 H 4.935835 1.792007 5.561203 3.707134 1.082075 19 H 4.052559 5.027025 5.925419 5.580507 3.955460 11 12 13 14 15 11 C 0.000000 12 H 2.660555 0.000000 13 H 4.591748 2.494637 0.000000 14 H 1.084543 3.716637 5.568158 0.000000 15 S 3.064043 4.903553 5.966523 2.991306 0.000000 16 O 2.015364 3.876607 5.434040 2.190914 1.450645 17 O 4.124503 6.249405 7.325503 3.714486 1.423348 18 H 2.697546 4.936930 6.017182 2.106859 2.568145 19 H 1.084163 2.459627 4.773590 1.812863 3.735272 16 17 18 19 16 O 0.000000 17 O 2.606778 0.000000 18 H 2.885524 2.859690 0.000000 19 H 2.408237 4.808826 3.725419 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741775 -1.090835 -0.487447 2 6 0 -1.615581 -1.549277 0.106884 3 6 0 -0.611077 -0.637581 0.655526 4 6 0 -0.865931 0.795629 0.532930 5 6 0 -2.083656 1.223125 -0.145901 6 6 0 -2.983927 0.331041 -0.622433 7 1 0 0.809082 -2.175129 1.135251 8 1 0 -3.496752 -1.771531 -0.880695 9 1 0 -1.424601 -2.616045 0.214989 10 6 0 0.573695 -1.120274 1.135812 11 6 0 0.085856 1.713621 0.898954 12 1 0 -2.244993 2.297258 -0.243441 13 1 0 -3.901078 0.647057 -1.113743 14 1 0 0.878033 1.508407 1.610695 15 16 0 1.992798 -0.140443 -0.622352 16 8 0 1.466803 1.203699 -0.477511 17 8 0 3.247874 -0.683216 -0.227253 18 1 0 1.227208 -0.561336 1.792619 19 1 0 0.005293 2.761852 0.634133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9807008 0.6889130 0.5925019 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 337.0297748613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 -0.000013 0.000086 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316415256651E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046478 -0.000079882 0.000017389 2 6 -0.000071015 -0.000022307 -0.000033656 3 6 0.000066785 0.000014990 0.000038658 4 6 0.000217820 0.000345722 0.000097913 5 6 -0.000045977 -0.000052137 0.000007733 6 6 0.000048855 0.000084382 0.000009675 7 1 -0.000000702 0.000017911 0.000027182 8 1 -0.000011383 0.000018804 -0.000008340 9 1 0.000013874 0.000015474 0.000001989 10 6 0.001406144 0.001259445 -0.002226598 11 6 -0.002362646 0.000457805 0.002893259 12 1 0.000034913 0.000000371 -0.000013546 13 1 -0.000018935 -0.000019076 0.000006248 14 1 -0.000021474 0.000021390 -0.000031705 15 16 -0.001606756 -0.001272082 0.002139134 16 8 0.002219687 -0.000808607 -0.003035216 17 8 0.000104270 0.000002722 0.000059103 18 1 0.000008554 0.000015243 -0.000004493 19 1 -0.000028493 -0.000000167 0.000055271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035216 RMS 0.000903117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003622179 RMS 0.000502417 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.72D-06 DEPred=-1.75D-06 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-03 DXNew= 4.0363D+00 1.8961D-02 Trust test= 9.79D-01 RLast= 6.32D-03 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00510 0.01383 0.01534 0.01728 0.01869 Eigenvalues --- 0.02026 0.02090 0.02106 0.02118 0.02135 Eigenvalues --- 0.02408 0.03374 0.04016 0.04670 0.06068 Eigenvalues --- 0.10308 0.11516 0.12414 0.14435 0.15298 Eigenvalues --- 0.15866 0.15993 0.16001 0.16029 0.16186 Eigenvalues --- 0.18128 0.21996 0.22508 0.23310 0.25026 Eigenvalues --- 0.27840 0.31648 0.32378 0.32722 0.32972 Eigenvalues --- 0.34785 0.34899 0.34980 0.34993 0.35714 Eigenvalues --- 0.39857 0.41335 0.43436 0.45302 0.45794 Eigenvalues --- 0.46335 0.62938 0.73489 0.867041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.10820387D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94085 0.05077 0.00580 -0.01532 0.01790 Iteration 1 RMS(Cart)= 0.00124359 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55757 -0.00002 0.00002 -0.00007 -0.00005 2.55752 R2 2.73755 0.00007 -0.00004 0.00016 0.00012 2.73768 R3 2.05970 0.00000 0.00000 0.00002 0.00001 2.05971 R4 2.76522 0.00003 -0.00006 0.00016 0.00010 2.76533 R5 2.05811 -0.00001 0.00000 -0.00005 -0.00005 2.05806 R6 2.76060 -0.00008 0.00001 0.00014 0.00015 2.76075 R7 2.58233 0.00001 0.00004 0.00008 0.00012 2.58245 R8 2.75564 -0.00005 -0.00008 0.00014 0.00006 2.75570 R9 2.59284 -0.00050 -0.00007 -0.00050 -0.00057 2.59227 R10 2.55874 -0.00003 0.00001 -0.00008 -0.00007 2.55867 R11 2.06085 0.00000 0.00001 -0.00003 -0.00002 2.06083 R12 2.05487 0.00001 0.00000 0.00003 0.00003 2.05490 R13 2.04241 -0.00002 -0.00001 -0.00006 -0.00007 2.04234 R14 4.65390 -0.00271 0.00000 0.00000 0.00000 4.65390 R15 2.04483 0.00001 0.00001 0.00005 0.00006 2.04489 R16 2.04949 -0.00004 0.00001 -0.00012 -0.00011 2.04938 R17 3.80849 0.00362 0.00000 0.00000 0.00000 3.80849 R18 2.04877 -0.00001 -0.00003 0.00010 0.00007 2.04884 R19 2.74132 -0.00004 0.00008 -0.00022 -0.00015 2.74118 R20 2.68974 0.00010 -0.00003 0.00025 0.00023 2.68996 A1 2.10887 0.00000 -0.00001 0.00004 0.00003 2.10890 A2 2.12149 0.00002 0.00001 0.00013 0.00014 2.12163 A3 2.05282 -0.00003 0.00000 -0.00016 -0.00016 2.05266 A4 2.12331 -0.00004 0.00001 -0.00007 -0.00006 2.12324 A5 2.11916 0.00004 -0.00001 0.00016 0.00014 2.11930 A6 2.04056 0.00000 0.00001 -0.00009 -0.00008 2.04047 A7 2.04883 0.00001 0.00000 0.00004 0.00003 2.04886 A8 2.10235 0.00009 -0.00005 -0.00004 -0.00009 2.10226 A9 2.12621 -0.00012 0.00005 0.00003 0.00009 2.12630 A10 2.06277 0.00005 0.00000 -0.00003 -0.00003 2.06274 A11 2.10946 -0.00031 0.00002 -0.00021 -0.00019 2.10927 A12 2.10287 0.00025 -0.00002 0.00024 0.00022 2.10309 A13 2.12459 -0.00004 0.00002 -0.00004 -0.00002 2.12456 A14 2.04196 -0.00001 -0.00002 -0.00013 -0.00015 2.04181 A15 2.11657 0.00005 0.00000 0.00018 0.00018 2.11674 A16 2.09755 0.00001 -0.00001 0.00006 0.00005 2.09760 A17 2.05820 -0.00003 0.00000 -0.00017 -0.00017 2.05803 A18 2.12744 0.00002 0.00001 0.00012 0.00012 2.12756 A19 2.13340 0.00002 0.00005 0.00011 0.00015 2.13356 A20 2.15856 -0.00002 -0.00002 -0.00004 -0.00007 2.15850 A21 1.95296 0.00000 0.00005 -0.00009 -0.00004 1.95292 A22 2.15935 -0.00001 -0.00006 0.00017 0.00011 2.15946 A23 1.69495 -0.00037 -0.00002 0.00020 0.00018 1.69513 A24 2.12960 0.00003 0.00004 -0.00013 -0.00009 2.12951 A25 1.47047 -0.00005 0.00019 -0.00041 -0.00022 1.47025 A26 1.97961 -0.00001 -0.00007 -0.00007 -0.00014 1.97947 A27 1.69988 0.00037 0.00032 0.00040 0.00072 1.70060 A28 2.27228 -0.00018 0.00011 -0.00148 -0.00136 2.27092 A29 2.15446 -0.00066 0.00019 -0.00068 -0.00049 2.15398 D1 0.01827 0.00002 -0.00009 0.00024 0.00015 0.01843 D2 3.13974 0.00005 -0.00008 0.00007 -0.00001 3.13974 D3 -3.12350 -0.00001 -0.00005 0.00019 0.00014 -3.12337 D4 -0.00203 0.00002 -0.00004 0.00002 -0.00002 -0.00206 D5 -0.00626 -0.00002 -0.00008 0.00028 0.00020 -0.00606 D6 3.13458 -0.00002 -0.00004 0.00040 0.00036 3.13494 D7 3.13551 0.00001 -0.00012 0.00034 0.00022 3.13573 D8 -0.00684 0.00001 -0.00008 0.00045 0.00037 -0.00646 D9 -0.00460 0.00001 0.00015 -0.00043 -0.00028 -0.00487 D10 -3.03282 0.00009 0.00017 -0.00069 -0.00052 -3.03334 D11 -3.12693 -0.00001 0.00014 -0.00027 -0.00013 -3.12706 D12 0.12804 0.00007 0.00016 -0.00053 -0.00037 0.12766 D13 -0.01989 -0.00005 -0.00005 0.00012 0.00007 -0.01982 D14 -3.02588 -0.00002 -0.00004 0.00008 0.00004 -3.02584 D15 3.00668 -0.00012 -0.00007 0.00038 0.00031 3.00698 D16 0.00069 -0.00009 -0.00007 0.00035 0.00028 0.00097 D17 -0.00665 -0.00005 -0.00007 -0.00019 -0.00027 -0.00691 D18 -2.83056 -0.00005 -0.00038 -0.00009 -0.00047 -2.83103 D19 -3.02974 0.00002 -0.00005 -0.00047 -0.00052 -3.03026 D20 0.42953 0.00002 -0.00036 -0.00036 -0.00072 0.42881 D21 0.03242 0.00006 -0.00012 0.00039 0.00027 0.03270 D22 -3.12155 0.00005 -0.00007 0.00068 0.00061 -3.12094 D23 3.03894 -0.00001 -0.00012 0.00039 0.00027 3.03921 D24 -0.11503 -0.00003 -0.00007 0.00068 0.00061 -0.11442 D25 -0.41649 -0.00003 -0.00032 0.00060 0.00028 -0.41621 D26 1.11625 -0.00034 -0.00011 0.00025 0.00015 1.11639 D27 2.92018 -0.00013 0.00028 0.00084 0.00112 2.92129 D28 2.86382 0.00002 -0.00031 0.00059 0.00027 2.86409 D29 -1.88663 -0.00029 -0.00011 0.00024 0.00013 -1.88649 D30 -0.08270 -0.00008 0.00028 0.00082 0.00111 -0.08159 D31 -0.01961 -0.00003 0.00019 -0.00060 -0.00041 -0.02003 D32 3.12277 -0.00002 0.00014 -0.00072 -0.00058 3.12219 D33 3.13489 -0.00001 0.00014 -0.00090 -0.00076 3.13412 D34 -0.00592 -0.00001 0.00010 -0.00102 -0.00093 -0.00685 D35 -0.97700 0.00001 -0.00040 -0.00165 -0.00205 -0.97905 D36 1.17584 0.00002 -0.00044 -0.00152 -0.00197 1.17387 D37 -3.13612 -0.00002 -0.00051 -0.00166 -0.00217 -3.13829 D38 -1.81716 0.00005 0.00074 0.00212 0.00286 -1.81430 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007436 0.001800 NO RMS Displacement 0.001244 0.001200 NO Predicted change in Energy=-5.047820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584271 1.604291 -0.229095 2 6 0 -0.413448 1.034717 0.140232 3 6 0 0.712307 1.836228 0.621523 4 6 0 0.528425 3.284194 0.683826 5 6 0 -0.746843 3.836225 0.241719 6 6 0 -1.758124 3.041763 -0.181867 7 1 0 2.092386 0.194290 0.726213 8 1 0 -2.427484 1.004489 -0.571476 9 1 0 -0.272729 -0.044813 0.110173 10 6 0 1.922968 1.252226 0.868037 11 6 0 1.576069 4.113676 0.993928 12 1 0 -0.855831 4.920704 0.277893 13 1 0 -2.716317 3.449263 -0.495342 14 1 0 2.449032 3.797443 1.554317 15 16 0 3.131111 2.354019 -0.973567 16 8 0 2.711077 3.696212 -0.618267 17 8 0 4.396272 1.719064 -0.823695 18 1 0 2.696698 1.707335 1.472335 19 1 0 1.520585 5.187156 0.852329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353381 0.000000 3 C 2.460002 1.463347 0.000000 4 C 2.849383 2.498553 1.460924 0.000000 5 C 2.429914 2.823101 2.504667 1.458254 0.000000 6 C 1.448717 2.437239 2.863875 2.456930 1.353989 7 H 4.051978 2.707194 2.147450 3.463420 4.643237 8 H 1.089952 2.136301 3.460248 3.938304 3.391838 9 H 2.134195 1.089078 2.184054 3.471774 3.912103 10 C 3.691662 2.456797 1.366576 2.471352 3.767919 11 C 4.216698 3.763902 2.464049 1.371772 2.457379 12 H 3.433112 3.913509 3.477230 2.181539 1.090542 13 H 2.180904 3.396644 3.950283 3.456304 2.138184 14 H 4.925241 4.222095 2.780770 2.170232 3.455145 15 S 4.832304 3.942716 2.943304 3.222756 4.325781 16 O 4.793495 4.173910 2.998616 2.574718 3.566004 17 O 6.011124 4.952867 3.959038 4.436495 5.662959 18 H 4.607838 3.449627 2.162939 2.794573 4.231378 19 H 4.862769 4.635764 3.454751 2.152681 2.709075 6 7 8 9 10 6 C 0.000000 7 H 4.874335 0.000000 8 H 2.179523 4.771755 0.000000 9 H 3.437825 2.455697 2.491716 0.000000 10 C 4.225539 1.080761 4.589118 2.660405 0.000000 11 C 3.694365 3.962302 5.305277 4.635958 2.885149 12 H 2.134464 5.588557 4.304447 5.002450 4.639798 13 H 1.087408 5.933859 2.462954 4.306547 5.311191 14 H 4.613627 3.714252 6.008327 4.925086 2.688095 15 S 5.000441 2.938135 5.734186 4.302909 2.462735 16 O 4.537897 3.801823 5.801065 4.840350 2.967032 17 O 6.327564 3.167813 6.865702 5.077691 3.032677 18 H 4.935841 1.791981 5.561330 3.707156 1.082108 19 H 4.052432 5.027084 5.925299 5.580347 3.955481 11 12 13 14 15 11 C 0.000000 12 H 2.660476 0.000000 13 H 4.591726 2.494883 0.000000 14 H 1.084483 3.716596 5.568048 0.000000 15 S 3.063590 4.904053 5.968307 2.989800 0.000000 16 O 2.015364 3.876250 5.434400 2.190670 1.450568 17 O 4.122070 6.248886 7.327369 3.710303 1.423468 18 H 2.697250 4.936891 6.017209 2.106327 2.566973 19 H 1.084199 2.459334 4.773660 1.812761 3.735553 16 17 18 19 16 O 0.000000 17 O 2.605992 0.000000 18 H 2.885559 2.856649 0.000000 19 H 2.408908 4.806900 3.725158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742825 -1.089909 -0.487404 2 6 0 -1.616366 -1.549198 0.105709 3 6 0 -0.611258 -0.638177 0.654512 4 6 0 -0.865699 0.795287 0.533094 5 6 0 -2.083706 1.223665 -0.144738 6 6 0 -2.984650 0.332214 -0.621079 7 1 0 0.808423 -2.176677 1.133119 8 1 0 -3.498398 -1.769922 -0.880707 9 1 0 -1.425531 -2.616057 0.212878 10 6 0 0.573511 -1.121755 1.134098 11 6 0 0.086561 1.712290 0.899246 12 1 0 -2.244325 2.297933 -0.241863 13 1 0 -3.902292 0.648732 -1.111188 14 1 0 0.879170 1.506136 1.610144 15 16 0 1.993385 -0.140613 -0.622712 16 8 0 1.466591 1.203196 -0.478444 17 8 0 3.248643 -0.681262 -0.224859 18 1 0 1.227716 -0.563293 1.790676 19 1 0 0.005799 2.760971 0.636124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9819949 0.6886981 0.5923354 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 337.0302962064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 -0.000016 0.000055 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316474400341E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026496 -0.000046793 0.000021482 2 6 -0.000040348 0.000012269 -0.000006526 3 6 0.000111485 -0.000049207 0.000040176 4 6 0.000041726 0.000091363 0.000002459 5 6 -0.000023605 -0.000048313 -0.000002474 6 6 0.000024881 0.000047251 0.000012050 7 1 -0.000007095 0.000012123 0.000013784 8 1 -0.000000743 0.000010657 -0.000007101 9 1 0.000007489 0.000003301 -0.000005976 10 6 0.001340498 0.001349552 -0.002233401 11 6 -0.002226876 0.000699439 0.003015932 12 1 0.000012673 0.000002951 0.000001950 13 1 -0.000001774 -0.000009665 -0.000005020 14 1 0.000015234 0.000019295 -0.000006375 15 16 -0.001507655 -0.001365457 0.002108352 16 8 0.002167842 -0.000706769 -0.003030035 17 8 0.000069308 -0.000015818 0.000029271 18 1 -0.000010431 -0.000004245 0.000025938 19 1 0.000000892 -0.000001934 0.000025515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030035 RMS 0.000899900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003657299 RMS 0.000501690 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -5.91D-07 DEPred=-5.05D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.67D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00520 0.01386 0.01574 0.01736 0.01761 Eigenvalues --- 0.02041 0.02084 0.02110 0.02119 0.02179 Eigenvalues --- 0.02424 0.03366 0.03671 0.04760 0.05494 Eigenvalues --- 0.09954 0.11064 0.11700 0.14353 0.14900 Eigenvalues --- 0.15799 0.15999 0.16001 0.16016 0.16208 Eigenvalues --- 0.18976 0.21996 0.22490 0.23223 0.25421 Eigenvalues --- 0.28137 0.31597 0.32514 0.32817 0.32968 Eigenvalues --- 0.34839 0.34899 0.34986 0.34991 0.35678 Eigenvalues --- 0.40587 0.41439 0.43452 0.45368 0.45814 Eigenvalues --- 0.46110 0.64699 0.73296 0.856761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.92572919D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27096 -0.16698 -0.05155 -0.02270 -0.02973 Iteration 1 RMS(Cart)= 0.00056121 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000013 Iteration 1 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 2.55752 -0.00002 -0.00001 -0.00005 -0.00007 2.55745 R2 2.73768 0.00005 0.00003 0.00004 0.00006 2.73774 R3 2.05971 0.00000 0.00001 -0.00001 0.00000 2.05971 R4 2.76533 0.00000 0.00003 0.00000 0.00004 2.76536 R5 2.05806 0.00000 -0.00002 -0.00001 -0.00003 2.05803 R6 2.76075 -0.00011 0.00001 0.00002 0.00004 2.76078 R7 2.58245 -0.00010 0.00006 -0.00020 -0.00014 2.58232 R8 2.75570 -0.00004 0.00005 -0.00006 -0.00001 2.75569 R9 2.59227 -0.00020 -0.00004 -0.00005 -0.00009 2.59218 R10 2.55867 -0.00002 -0.00002 -0.00005 -0.00007 2.55860 R11 2.06083 0.00000 -0.00003 0.00001 -0.00002 2.06081 R12 2.05490 0.00000 0.00001 0.00000 0.00001 2.05492 R13 2.04234 -0.00001 0.00001 -0.00004 -0.00002 2.04232 R14 4.65390 -0.00269 0.00000 0.00000 0.00000 4.65390 R15 2.04489 0.00001 0.00004 0.00005 0.00009 2.04498 R16 2.04938 0.00000 -0.00005 0.00004 -0.00001 2.04936 R17 3.80849 0.00366 0.00000 0.00000 0.00000 3.80849 R18 2.04884 -0.00001 0.00005 0.00001 0.00007 2.04891 R19 2.74118 0.00010 0.00007 0.00036 0.00044 2.74161 R20 2.68996 0.00007 0.00015 0.00014 0.00029 2.69026 A1 2.10890 0.00000 0.00001 -0.00001 0.00000 2.10890 A2 2.12163 0.00001 0.00003 0.00009 0.00012 2.12175 A3 2.05266 -0.00001 -0.00005 -0.00008 -0.00012 2.05254 A4 2.12324 -0.00003 -0.00004 0.00000 -0.00004 2.12320 A5 2.11930 0.00002 0.00007 0.00003 0.00011 2.11941 A6 2.04047 0.00001 -0.00003 -0.00003 -0.00006 2.04041 A7 2.04886 0.00002 0.00004 0.00001 0.00005 2.04891 A8 2.10226 0.00012 -0.00005 0.00003 -0.00002 2.10224 A9 2.12630 -0.00014 0.00002 -0.00005 -0.00003 2.12627 A10 2.06274 0.00005 -0.00002 -0.00002 -0.00004 2.06270 A11 2.10927 -0.00031 0.00002 -0.00013 -0.00011 2.10916 A12 2.10309 0.00026 0.00000 0.00018 0.00018 2.10328 A13 2.12456 -0.00004 -0.00002 0.00003 0.00001 2.12457 A14 2.04181 0.00001 -0.00005 -0.00011 -0.00015 2.04166 A15 2.11674 0.00003 0.00007 0.00008 0.00015 2.11689 A16 2.09760 0.00000 0.00003 0.00001 0.00003 2.09763 A17 2.05803 -0.00001 -0.00005 -0.00009 -0.00014 2.05789 A18 2.12756 0.00001 0.00003 0.00008 0.00011 2.12767 A19 2.13356 0.00000 0.00004 -0.00003 0.00001 2.13357 A20 2.15850 -0.00001 0.00000 -0.00013 -0.00014 2.15836 A21 1.95292 0.00000 0.00000 -0.00011 -0.00011 1.95281 A22 2.15946 -0.00002 0.00007 0.00013 0.00020 2.15966 A23 1.69513 -0.00046 -0.00004 0.00023 0.00020 1.69533 A24 2.12951 0.00007 -0.00015 0.00006 -0.00008 2.12942 A25 1.47025 0.00000 -0.00011 -0.00017 -0.00028 1.46997 A26 1.97947 -0.00003 0.00008 -0.00026 -0.00018 1.97929 A27 1.70060 0.00037 0.00020 0.00024 0.00044 1.70104 A28 2.27092 -0.00007 -0.00071 -0.00046 -0.00117 2.26975 A29 2.15398 -0.00063 -0.00007 -0.00019 -0.00026 2.15371 D1 0.01843 0.00002 0.00010 0.00005 0.00015 0.01858 D2 3.13974 0.00005 0.00009 0.00025 0.00034 3.14008 D3 -3.12337 -0.00001 0.00006 -0.00024 -0.00019 -3.12356 D4 -0.00206 0.00001 0.00005 -0.00004 0.00000 -0.00205 D5 -0.00606 -0.00002 0.00016 -0.00002 0.00014 -0.00591 D6 3.13494 -0.00003 0.00021 -0.00014 0.00007 3.13501 D7 3.13573 0.00001 0.00021 0.00026 0.00047 3.13620 D8 -0.00646 0.00001 0.00025 0.00014 0.00039 -0.00607 D9 -0.00487 0.00001 -0.00025 -0.00013 -0.00038 -0.00525 D10 -3.03334 0.00009 -0.00029 -0.00008 -0.00038 -3.03372 D11 -3.12706 -0.00001 -0.00024 -0.00033 -0.00057 -3.12763 D12 0.12766 0.00006 -0.00029 -0.00028 -0.00056 0.12710 D13 -0.01982 -0.00005 0.00014 0.00018 0.00032 -0.01950 D14 -3.02584 -0.00001 0.00015 -0.00008 0.00007 -3.02577 D15 3.00698 -0.00011 0.00019 0.00013 0.00032 3.00730 D16 0.00097 -0.00007 0.00020 -0.00013 0.00007 0.00103 D17 -0.00691 -0.00005 -0.00015 -0.00021 -0.00037 -0.00728 D18 -2.83103 -0.00001 -0.00033 0.00093 0.00060 -2.83042 D19 -3.03026 0.00002 -0.00020 -0.00016 -0.00037 -3.03063 D20 0.42881 0.00006 -0.00038 0.00098 0.00060 0.42941 D21 0.03270 0.00006 0.00011 -0.00016 -0.00005 0.03265 D22 -3.12094 0.00004 0.00017 0.00004 0.00021 -3.12073 D23 3.03921 -0.00003 0.00010 0.00008 0.00018 3.03939 D24 -0.11442 -0.00004 0.00017 0.00027 0.00044 -0.11398 D25 -0.41621 -0.00002 0.00012 0.00014 0.00026 -0.41594 D26 1.11639 -0.00032 -0.00003 0.00011 0.00008 1.11647 D27 2.92129 -0.00016 0.00014 0.00058 0.00072 2.92201 D28 2.86409 0.00004 0.00013 -0.00011 0.00003 2.86412 D29 -1.88649 -0.00026 -0.00002 -0.00014 -0.00016 -1.88666 D30 -0.08159 -0.00011 0.00015 0.00033 0.00048 -0.08112 D31 -0.02003 -0.00002 -0.00027 0.00008 -0.00019 -0.02022 D32 3.12219 -0.00001 -0.00031 0.00020 -0.00011 3.12208 D33 3.13412 -0.00001 -0.00033 -0.00013 -0.00046 3.13366 D34 -0.00685 0.00000 -0.00038 0.00000 -0.00038 -0.00723 D35 -0.97905 0.00004 -0.00039 0.00015 -0.00024 -0.97929 D36 1.17387 0.00004 -0.00033 0.00026 -0.00007 1.17380 D37 -3.13829 -0.00001 -0.00028 -0.00003 -0.00031 -3.13859 D38 -1.81430 0.00003 0.00106 0.00021 0.00127 -1.81303 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003382 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-1.572565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584437 1.604266 -0.228875 2 6 0 -0.413515 1.034704 0.140020 3 6 0 0.712273 1.836239 0.621252 4 6 0 0.528467 3.284236 0.683518 5 6 0 -0.746947 3.836225 0.241803 6 6 0 -1.758333 3.041757 -0.181409 7 1 0 2.092174 0.194261 0.726279 8 1 0 -2.427698 1.004612 -0.571395 9 1 0 -0.272552 -0.044766 0.109519 10 6 0 1.922865 1.252250 0.867743 11 6 0 1.576238 4.113524 0.993487 12 1 0 -0.855695 4.920726 0.277789 13 1 0 -2.716712 3.449120 -0.494514 14 1 0 2.449396 3.797300 1.553566 15 16 0 3.131319 2.353742 -0.973838 16 8 0 2.711221 3.696224 -0.618768 17 8 0 4.396862 1.719693 -0.821906 18 1 0 2.696364 1.707263 1.472491 19 1 0 1.520590 5.187106 0.852455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353345 0.000000 3 C 2.459961 1.463366 0.000000 4 C 2.849408 2.498622 1.460943 0.000000 5 C 2.429932 2.823128 2.504645 1.458247 0.000000 6 C 1.448749 2.437235 2.863814 2.456898 1.353953 7 H 4.051901 2.707123 2.147382 3.463372 4.643191 8 H 1.089951 2.136340 3.460264 3.938325 3.391791 9 H 2.134212 1.089062 2.184017 3.471795 3.912114 10 C 3.691565 2.456741 1.366504 2.471285 3.767840 11 C 4.216683 3.763862 2.463944 1.371723 2.457461 12 H 3.433174 3.913524 3.477147 2.181427 1.090534 13 H 2.180848 3.396580 3.950223 3.456318 2.138221 14 H 4.925272 4.222121 2.780749 2.170297 3.455264 15 S 4.832706 3.942891 2.943451 3.222962 4.326255 16 O 4.793849 4.174137 2.998831 2.574898 3.566386 17 O 6.011734 4.953204 3.958849 4.436053 5.663033 18 H 4.607659 3.449516 2.162836 2.794477 4.231249 19 H 4.862840 4.635814 3.454727 2.152618 2.709151 6 7 8 9 10 6 C 0.000000 7 H 4.874272 0.000000 8 H 2.179472 4.771778 0.000000 9 H 3.437850 2.455494 2.491885 0.000000 10 C 4.225431 1.080749 4.589099 2.660264 0.000000 11 C 3.694378 3.962097 5.305252 4.635817 2.884936 12 H 2.134512 5.588429 4.304446 5.002448 4.639629 13 H 1.087415 5.933787 2.462734 4.306509 5.311088 14 H 4.613672 3.714015 6.008378 4.925012 2.687912 15 S 5.001000 2.938295 5.734525 4.302655 2.462735 16 O 4.538339 3.802120 5.801337 4.840280 2.967192 17 O 6.328073 3.167871 6.866492 5.077824 3.032174 18 H 4.935645 1.791941 5.561223 3.706988 1.082155 19 H 4.052497 5.027040 5.925334 5.580304 3.955395 11 12 13 14 15 11 C 0.000000 12 H 2.660469 0.000000 13 H 4.591841 2.495087 0.000000 14 H 1.084477 3.716627 5.568172 0.000000 15 S 3.063573 4.904310 5.969010 2.989423 0.000000 16 O 2.015364 3.876352 5.434976 2.190388 1.450798 17 O 4.120922 6.248623 7.328099 3.708360 1.423622 18 H 2.697077 4.936678 6.017024 2.106139 2.567420 19 H 1.084234 2.459254 4.773851 1.812677 3.736006 16 17 18 19 16 O 0.000000 17 O 2.605633 0.000000 18 H 2.886097 2.855889 0.000000 19 H 2.409321 4.806181 3.725077 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743195 -1.089649 -0.487236 2 6 0 -1.616559 -1.549151 0.105296 3 6 0 -0.611310 -0.638280 0.654141 4 6 0 -0.865585 0.795254 0.532983 5 6 0 -2.083815 1.223830 -0.144309 6 6 0 -2.985012 0.332556 -0.620398 7 1 0 0.808078 -2.176982 1.132662 8 1 0 -3.498874 -1.769408 -0.880771 9 1 0 -1.425483 -2.616013 0.211843 10 6 0 0.573396 -1.122021 1.133514 11 6 0 0.086916 1.711927 0.899148 12 1 0 -2.244105 2.298145 -0.241372 13 1 0 -3.902902 0.649117 -1.110028 14 1 0 0.879802 1.505575 1.609670 15 16 0 1.993523 -0.140920 -0.623114 16 8 0 1.466789 1.203158 -0.478820 17 8 0 3.248805 -0.680599 -0.223471 18 1 0 1.227396 -0.563791 1.790571 19 1 0 0.005954 2.760811 0.636753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824248 0.6886252 0.5922737 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 337.0289462166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000006 0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316488682671E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000112 -0.000013917 -0.000002145 2 6 -0.000004076 0.000015948 -0.000007569 3 6 0.000035759 -0.000007537 0.000003073 4 6 0.000019512 0.000015052 0.000005450 5 6 0.000017800 -0.000017735 -0.000005588 6 6 -0.000007091 0.000014794 0.000003785 7 1 0.000003611 0.000006306 -0.000003526 8 1 0.000000296 0.000000213 0.000004054 9 1 -0.000001913 -0.000006179 -0.000000216 10 6 0.001416631 0.001317616 -0.002174724 11 6 -0.002208125 0.000773321 0.003036989 12 1 -0.000007003 0.000007932 0.000008113 13 1 0.000004477 0.000000499 -0.000004466 14 1 0.000014079 0.000007442 0.000000285 15 16 -0.001459277 -0.001280242 0.002204820 16 8 0.002168740 -0.000818659 -0.003066874 17 8 -0.000003991 0.000002822 0.000001609 18 1 -0.000001931 -0.000004353 -0.000007144 19 1 0.000012390 -0.000013323 0.000004075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066874 RMS 0.000904018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003639578 RMS 0.000501315 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.43D-07 DEPred=-1.57D-07 R= 9.08D-01 Trust test= 9.08D-01 RLast= 2.89D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 0 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00525 0.01387 0.01558 0.01727 0.01812 Eigenvalues --- 0.02051 0.02105 0.02118 0.02124 0.02172 Eigenvalues --- 0.02432 0.03432 0.03976 0.04650 0.05295 Eigenvalues --- 0.09720 0.10791 0.11701 0.14485 0.15063 Eigenvalues --- 0.15796 0.16000 0.16001 0.16019 0.16269 Eigenvalues --- 0.18989 0.21999 0.22447 0.23562 0.25387 Eigenvalues --- 0.28220 0.31642 0.32569 0.32862 0.33012 Eigenvalues --- 0.34884 0.34899 0.34980 0.35011 0.35427 Eigenvalues --- 0.41376 0.42596 0.43444 0.45213 0.45845 Eigenvalues --- 0.46654 0.64775 0.69409 0.857241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.04072500D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91454 0.13529 -0.07625 0.02494 0.00147 Iteration 1 RMS(Cart)= 0.00016794 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55745 0.00001 0.00000 -0.00001 -0.00001 2.55744 R2 2.73774 0.00003 0.00000 0.00002 0.00002 2.73776 R3 2.05971 0.00000 0.00000 0.00000 0.00000 2.05970 R4 2.76536 0.00000 0.00000 0.00002 0.00002 2.76539 R5 2.05803 0.00001 0.00000 0.00001 0.00001 2.05804 R6 2.76078 -0.00011 -0.00001 0.00004 0.00002 2.76080 R7 2.58232 0.00000 0.00001 -0.00006 -0.00005 2.58227 R8 2.75569 -0.00003 0.00000 -0.00002 -0.00001 2.75567 R9 2.59218 -0.00015 -0.00006 -0.00003 -0.00009 2.59209 R10 2.55860 0.00001 0.00000 -0.00002 -0.00002 2.55858 R11 2.06081 0.00001 0.00000 0.00002 0.00002 2.06083 R12 2.05492 0.00000 0.00000 -0.00001 -0.00001 2.05491 R13 2.04232 -0.00001 0.00000 -0.00002 -0.00002 2.04230 R14 4.65390 -0.00271 0.00000 0.00000 0.00000 4.65390 R15 2.04498 -0.00001 -0.00001 -0.00001 -0.00003 2.04495 R16 2.04936 0.00001 -0.00001 0.00003 0.00002 2.04939 R17 3.80849 0.00364 0.00000 0.00000 0.00000 3.80849 R18 2.04891 -0.00001 -0.00001 -0.00003 -0.00004 2.04887 R19 2.74161 -0.00002 -0.00005 -0.00006 -0.00011 2.74151 R20 2.69026 0.00000 -0.00002 0.00002 0.00000 2.69026 A1 2.10890 0.00000 0.00000 -0.00001 -0.00001 2.10889 A2 2.12175 0.00000 -0.00001 0.00002 0.00001 2.12176 A3 2.05254 0.00000 0.00001 -0.00001 0.00000 2.05253 A4 2.12320 -0.00002 0.00000 0.00003 0.00003 2.12323 A5 2.11941 0.00001 -0.00001 -0.00001 -0.00002 2.11938 A6 2.04041 0.00001 0.00001 -0.00002 -0.00001 2.04040 A7 2.04891 0.00001 -0.00001 -0.00003 -0.00004 2.04887 A8 2.10224 0.00012 0.00001 0.00000 0.00001 2.10225 A9 2.12627 -0.00013 0.00000 0.00004 0.00003 2.12630 A10 2.06270 0.00006 0.00001 -0.00001 0.00000 2.06270 A11 2.10916 -0.00029 0.00000 0.00003 0.00003 2.10919 A12 2.10328 0.00022 -0.00001 -0.00004 -0.00005 2.10323 A13 2.12457 -0.00004 0.00000 0.00003 0.00003 2.12460 A14 2.04166 0.00002 0.00001 -0.00003 -0.00001 2.04165 A15 2.11689 0.00002 -0.00001 -0.00001 -0.00002 2.11687 A16 2.09763 -0.00001 0.00000 -0.00001 -0.00002 2.09761 A17 2.05789 0.00000 0.00001 -0.00001 0.00000 2.05789 A18 2.12767 0.00000 -0.00001 0.00002 0.00001 2.12768 A19 2.13357 0.00000 0.00000 0.00003 0.00004 2.13361 A20 2.15836 0.00000 0.00002 0.00004 0.00006 2.15842 A21 1.95281 0.00000 0.00001 -0.00002 -0.00001 1.95279 A22 2.15966 -0.00002 -0.00002 0.00008 0.00006 2.15972 A23 1.69533 -0.00048 0.00000 -0.00002 -0.00002 1.69531 A24 2.12942 0.00007 0.00000 0.00005 0.00006 2.12948 A25 1.46997 0.00001 0.00002 -0.00006 -0.00004 1.46994 A26 1.97929 -0.00002 0.00002 -0.00012 -0.00010 1.97919 A27 1.70104 0.00037 -0.00004 0.00001 -0.00002 1.70101 A28 2.26975 0.00000 0.00006 -0.00012 -0.00006 2.26969 A29 2.15371 -0.00063 0.00000 -0.00012 -0.00012 2.15359 D1 0.01858 0.00002 0.00000 0.00005 0.00004 0.01862 D2 3.14008 0.00004 -0.00002 0.00001 -0.00001 3.14007 D3 -3.12356 0.00000 0.00002 0.00006 0.00007 -3.12348 D4 -0.00205 0.00002 0.00000 0.00002 0.00002 -0.00203 D5 -0.00591 -0.00002 -0.00001 0.00000 -0.00001 -0.00592 D6 3.13501 -0.00002 0.00000 -0.00006 -0.00006 3.13495 D7 3.13620 0.00001 -0.00003 -0.00001 -0.00004 3.13616 D8 -0.00607 0.00000 -0.00002 -0.00007 -0.00009 -0.00616 D9 -0.00525 0.00001 0.00001 -0.00007 -0.00007 -0.00532 D10 -3.03372 0.00009 0.00002 -0.00010 -0.00008 -3.03380 D11 -3.12763 -0.00001 0.00002 -0.00004 -0.00001 -3.12764 D12 0.12710 0.00007 0.00003 -0.00006 -0.00003 0.12707 D13 -0.01950 -0.00005 0.00000 0.00006 0.00006 -0.01944 D14 -3.02577 -0.00001 -0.00002 0.00020 0.00018 -3.02559 D15 3.00730 -0.00012 -0.00001 0.00008 0.00007 3.00737 D16 0.00103 -0.00007 -0.00003 0.00022 0.00019 0.00122 D17 -0.00728 -0.00003 0.00004 0.00004 0.00007 -0.00720 D18 -2.83042 -0.00004 -0.00010 -0.00015 -0.00025 -2.83067 D19 -3.03063 0.00004 0.00005 0.00002 0.00006 -3.03057 D20 0.42941 0.00003 -0.00008 -0.00018 -0.00026 0.42915 D21 0.03265 0.00006 -0.00001 -0.00001 -0.00002 0.03263 D22 -3.12073 0.00004 -0.00002 -0.00010 -0.00012 -3.12085 D23 3.03939 -0.00002 0.00001 -0.00015 -0.00014 3.03926 D24 -0.11398 -0.00005 0.00000 -0.00024 -0.00024 -0.11422 D25 -0.41594 -0.00002 0.00001 0.00004 0.00004 -0.41590 D26 1.11647 -0.00033 0.00003 -0.00003 -0.00001 1.11646 D27 2.92201 -0.00019 -0.00002 -0.00002 -0.00003 2.92198 D28 2.86412 0.00004 -0.00002 0.00018 0.00016 2.86428 D29 -1.88666 -0.00027 0.00000 0.00011 0.00011 -1.88654 D30 -0.08112 -0.00013 -0.00004 0.00013 0.00009 -0.08103 D31 -0.02022 -0.00002 0.00001 -0.00001 0.00000 -0.02022 D32 3.12208 -0.00002 0.00001 0.00005 0.00005 3.12213 D33 3.13366 0.00000 0.00003 0.00008 0.00010 3.13377 D34 -0.00723 0.00001 0.00002 0.00014 0.00016 -0.00707 D35 -0.97929 0.00003 -0.00004 0.00022 0.00019 -0.97910 D36 1.17380 0.00003 -0.00005 0.00030 0.00024 1.17405 D37 -3.13859 -0.00002 -0.00003 0.00017 0.00014 -3.13845 D38 -1.81303 0.00000 -0.00002 -0.00025 -0.00027 -1.81330 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.692158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4487 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4634 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4609 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3665 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3717 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4627 -DE/DX = -0.0027 ! ! R15 R(10,18) 1.0822 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0154 -DE/DX = 0.0036 ! ! R18 R(11,19) 1.0842 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4508 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4236 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8309 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5674 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6506 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.433 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.907 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3939 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4494 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.8261 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.1839 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 120.846 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 120.5089 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.7289 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9785 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1851 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9084 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9064 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2446 -DE/DX = 0.0 ! ! A20 A(3,10,18) 123.665 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.8876 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.7393 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.1353 -DE/DX = -0.0005 ! ! A24 A(4,11,19) 122.007 -DE/DX = 0.0001 ! ! A25 A(14,11,16) 84.2232 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.405 -DE/DX = 0.0 ! ! A27 A(16,11,19) 97.4622 -DE/DX = 0.0004 ! ! A28 A(16,15,17) 130.047 -DE/DX = 0.0 ! ! A29 A(11,16,15) 123.3986 -DE/DX = -0.0006 ! ! D1 D(6,1,2,3) 1.0644 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9134 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9666 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1175 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3387 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6226 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6911 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3476 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.301 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.8191 -DE/DX = 0.0001 ! ! D11 D(9,2,3,4) -179.1997 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.2821 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.1171 -DE/DX = -0.0001 ! ! D14 D(2,3,4,11) -173.3637 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.3058 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) 0.0593 -DE/DX = -0.0001 ! ! D17 D(2,3,10,7) -0.417 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -162.1713 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -173.6422 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 24.6034 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.8707 -DE/DX = 0.0001 ! ! D22 D(3,4,5,12) -178.8045 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1444 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5308 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -23.8317 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 63.9691 -DE/DX = -0.0003 ! ! D27 D(3,4,11,19) 167.4188 -DE/DX = -0.0002 ! ! D28 D(5,4,11,14) 164.1018 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -108.0974 -DE/DX = -0.0003 ! ! D30 D(5,4,11,19) -4.6476 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.1585 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8818 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.5457 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.414 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.1091 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 67.2539 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) -179.828 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -103.8788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584437 1.604266 -0.228875 2 6 0 -0.413515 1.034704 0.140020 3 6 0 0.712273 1.836239 0.621252 4 6 0 0.528467 3.284236 0.683518 5 6 0 -0.746947 3.836225 0.241803 6 6 0 -1.758333 3.041757 -0.181409 7 1 0 2.092174 0.194261 0.726279 8 1 0 -2.427698 1.004612 -0.571395 9 1 0 -0.272552 -0.044766 0.109519 10 6 0 1.922865 1.252250 0.867743 11 6 0 1.576238 4.113524 0.993487 12 1 0 -0.855695 4.920726 0.277789 13 1 0 -2.716712 3.449120 -0.494514 14 1 0 2.449396 3.797300 1.553566 15 16 0 3.131319 2.353742 -0.973838 16 8 0 2.711221 3.696224 -0.618768 17 8 0 4.396862 1.719693 -0.821906 18 1 0 2.696364 1.707263 1.472491 19 1 0 1.520590 5.187106 0.852455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353345 0.000000 3 C 2.459961 1.463366 0.000000 4 C 2.849408 2.498622 1.460943 0.000000 5 C 2.429932 2.823128 2.504645 1.458247 0.000000 6 C 1.448749 2.437235 2.863814 2.456898 1.353953 7 H 4.051901 2.707123 2.147382 3.463372 4.643191 8 H 1.089951 2.136340 3.460264 3.938325 3.391791 9 H 2.134212 1.089062 2.184017 3.471795 3.912114 10 C 3.691565 2.456741 1.366504 2.471285 3.767840 11 C 4.216683 3.763862 2.463944 1.371723 2.457461 12 H 3.433174 3.913524 3.477147 2.181427 1.090534 13 H 2.180848 3.396580 3.950223 3.456318 2.138221 14 H 4.925272 4.222121 2.780749 2.170297 3.455264 15 S 4.832706 3.942891 2.943451 3.222962 4.326255 16 O 4.793849 4.174137 2.998831 2.574898 3.566386 17 O 6.011734 4.953204 3.958849 4.436053 5.663033 18 H 4.607659 3.449516 2.162836 2.794477 4.231249 19 H 4.862840 4.635814 3.454727 2.152618 2.709151 6 7 8 9 10 6 C 0.000000 7 H 4.874272 0.000000 8 H 2.179472 4.771778 0.000000 9 H 3.437850 2.455494 2.491885 0.000000 10 C 4.225431 1.080749 4.589099 2.660264 0.000000 11 C 3.694378 3.962097 5.305252 4.635817 2.884936 12 H 2.134512 5.588429 4.304446 5.002448 4.639629 13 H 1.087415 5.933787 2.462734 4.306509 5.311088 14 H 4.613672 3.714015 6.008378 4.925012 2.687912 15 S 5.001000 2.938295 5.734525 4.302655 2.462735 16 O 4.538339 3.802120 5.801337 4.840280 2.967192 17 O 6.328073 3.167871 6.866492 5.077824 3.032174 18 H 4.935645 1.791941 5.561223 3.706988 1.082155 19 H 4.052497 5.027040 5.925334 5.580304 3.955395 11 12 13 14 15 11 C 0.000000 12 H 2.660469 0.000000 13 H 4.591841 2.495087 0.000000 14 H 1.084477 3.716627 5.568172 0.000000 15 S 3.063573 4.904310 5.969010 2.989423 0.000000 16 O 2.015364 3.876352 5.434976 2.190388 1.450798 17 O 4.120922 6.248623 7.328099 3.708360 1.423622 18 H 2.697077 4.936678 6.017024 2.106139 2.567420 19 H 1.084234 2.459254 4.773851 1.812677 3.736006 16 17 18 19 16 O 0.000000 17 O 2.605633 0.000000 18 H 2.886097 2.855889 0.000000 19 H 2.409321 4.806181 3.725077 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743195 -1.089649 -0.487236 2 6 0 -1.616559 -1.549151 0.105296 3 6 0 -0.611310 -0.638280 0.654141 4 6 0 -0.865585 0.795254 0.532983 5 6 0 -2.083815 1.223830 -0.144309 6 6 0 -2.985012 0.332556 -0.620398 7 1 0 0.808078 -2.176982 1.132662 8 1 0 -3.498874 -1.769408 -0.880771 9 1 0 -1.425483 -2.616013 0.211843 10 6 0 0.573396 -1.122021 1.133514 11 6 0 0.086916 1.711927 0.899148 12 1 0 -2.244105 2.298145 -0.241372 13 1 0 -3.902902 0.649117 -1.110028 14 1 0 0.879802 1.505575 1.609670 15 16 0 1.993523 -0.140920 -0.623114 16 8 0 1.466789 1.203158 -0.478820 17 8 0 3.248805 -0.680599 -0.223471 18 1 0 1.227396 -0.563791 1.790571 19 1 0 0.005954 2.760811 0.636753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824248 0.6886252 0.5922737 ********************************************************************** 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 -- -1.17393 -1.10105 -1.08670 -1.01585 -0.98952 Alpha occ. eigenvalues -- -0.90328 -0.84550 -0.77307 -0.74963 -0.71684 Alpha occ. eigenvalues -- -0.63437 -0.61135 -0.59145 -0.56487 -0.54730 Alpha occ. eigenvalues -- -0.54241 -0.52845 -0.51925 -0.51095 -0.49564 Alpha occ. eigenvalues -- -0.48135 -0.45549 -0.44799 -0.43395 -0.43069 Alpha occ. eigenvalues -- -0.39889 -0.37830 -0.34612 -0.31040 Alpha virt. eigenvalues -- -0.03321 -0.01835 0.01943 0.03278 0.04181 Alpha virt. eigenvalues -- 0.09046 0.10109 0.14164 0.14328 0.15936 Alpha virt. eigenvalues -- 0.16866 0.18323 0.18923 0.19300 0.20652 Alpha virt. eigenvalues -- 0.20807 0.21211 0.21327 0.21551 0.22289 Alpha virt. eigenvalues -- 0.22418 0.22565 0.23765 0.27773 0.28724 Alpha virt. eigenvalues -- 0.29233 0.29900 0.32941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17393 -1.10105 -1.08670 -1.01585 -0.98952 1 1 C 1S 0.00518 -0.22913 -0.24209 0.37730 -0.14493 2 1PX 0.00382 -0.06830 -0.06183 0.01905 -0.09128 3 1PY 0.00144 -0.04853 -0.04801 0.06089 0.10530 4 1PZ 0.00168 -0.03523 -0.03263 0.01001 -0.04778 5 2 C 1S 0.01456 -0.25283 -0.23896 0.15716 -0.36714 6 1PX 0.00820 0.00011 0.02117 -0.15954 -0.04798 7 1PY 0.00625 -0.09223 -0.07893 0.02191 -0.01142 8 1PZ 0.00276 0.00152 0.01003 -0.08232 -0.02398 9 3 C 1S 0.05316 -0.33118 -0.22737 -0.26830 -0.32466 10 1PX 0.02497 0.02392 0.05529 -0.15324 -0.03993 11 1PY 0.00653 -0.04391 -0.01140 -0.06708 0.19088 12 1PZ -0.00099 0.02716 0.02682 -0.06824 -0.00643 13 4 C 1S 0.03743 -0.33624 -0.21363 -0.29717 0.27230 14 1PX 0.01859 -0.00132 0.05289 -0.17270 -0.04430 15 1PY -0.00977 0.04568 0.04305 -0.02476 0.20821 16 1PZ 0.00158 0.01930 0.02207 -0.07720 -0.03502 17 5 C 1S 0.00833 -0.25568 -0.23294 0.12571 0.39173 18 1PX 0.00557 -0.03133 -0.00265 -0.14241 0.02304 19 1PY -0.00368 0.08251 0.08057 -0.08606 0.00384 20 1PZ 0.00196 -0.01545 -0.00393 -0.07369 0.01240 21 6 C 1S 0.00424 -0.22508 -0.23623 0.35643 0.19773 22 1PX 0.00329 -0.08036 -0.07323 0.03564 0.05603 23 1PY -0.00071 0.01782 0.02156 -0.06210 0.12975 24 1PZ 0.00141 -0.04227 -0.03950 0.01956 0.02949 25 7 H 1S 0.02615 -0.04710 -0.03558 -0.09927 -0.13962 26 8 H 1S 0.00082 -0.06542 -0.07320 0.14556 -0.05917 27 9 H 1S 0.00561 -0.07722 -0.07362 0.04179 -0.16944 28 10 C 1S 0.07296 -0.15902 -0.09000 -0.29785 -0.31254 29 1PX 0.01334 0.07776 0.04967 0.06901 0.10519 30 1PY 0.02386 -0.04733 -0.01075 -0.06846 0.00879 31 1PZ -0.02147 0.03330 0.01832 0.02036 0.04369 32 11 C 1S 0.03309 -0.19425 -0.06368 -0.35853 0.29574 33 1PX 0.00868 0.04215 0.05588 0.05103 -0.08798 34 1PY -0.02192 0.07401 0.02490 0.08693 -0.01141 35 1PZ -0.00498 0.03201 0.00181 0.00668 -0.03826 36 12 H 1S 0.00230 -0.08030 -0.07128 0.02676 0.18082 37 13 H 1S 0.00057 -0.06338 -0.07042 0.13551 0.07972 38 14 H 1S 0.02738 -0.08027 -0.01077 -0.15865 0.08986 39 15 S 1S 0.62379 0.00655 0.04873 0.03310 -0.00937 40 1PX 0.15996 0.22886 -0.22491 0.00766 0.03344 41 1PY 0.11097 -0.19909 0.28116 0.08055 0.01294 42 1PZ 0.12247 0.01197 -0.03290 -0.03907 -0.01081 43 1D 0 -0.05713 0.00031 -0.01004 -0.01004 -0.00223 44 1D+1 0.02532 0.02253 -0.02150 0.00204 0.00361 45 1D-1 -0.00537 -0.01428 0.01696 0.00164 0.00180 46 1D+2 0.00393 0.04402 -0.05962 -0.01631 0.00380 47 1D-2 -0.08029 -0.00364 -0.00689 -0.00896 -0.00537 48 16 O 1S 0.40106 -0.36098 0.51068 0.12582 0.02840 49 1PX 0.10591 0.00174 0.05354 0.06694 -0.02334 50 1PY -0.21222 0.10199 -0.15074 -0.04534 0.01750 51 1PZ 0.00072 -0.00774 -0.02305 -0.05344 0.01977 52 17 O 1S 0.48716 0.37165 -0.39996 -0.03394 0.04598 53 1PX -0.23480 -0.10529 0.10674 0.00963 -0.00299 54 1PY 0.12833 0.03477 -0.02218 0.01068 0.00850 55 1PZ -0.06152 -0.04240 0.03747 -0.00834 -0.00720 56 18 H 1S 0.04675 -0.05977 -0.02769 -0.13651 -0.09635 57 19 H 1S 0.00729 -0.06529 -0.02164 -0.12645 0.14050 6 7 8 9 10 O O O O O Eigenvalues -- -0.90328 -0.84550 -0.77307 -0.74963 -0.71684 1 1 C 1S 0.31357 0.25845 0.11478 0.11831 -0.20803 2 1PX 0.07787 -0.18057 -0.13934 0.00523 0.05620 3 1PY -0.16267 0.09873 0.16766 -0.11603 0.13459 4 1PZ 0.04161 -0.09752 -0.07271 0.00098 0.02841 5 2 C 1S 0.26797 -0.21227 -0.29599 -0.01226 0.13579 6 1PX -0.17971 -0.11358 -0.02890 -0.13933 0.21046 7 1PY -0.02777 -0.04572 0.19767 -0.05860 0.03024 8 1PZ -0.09250 -0.06448 -0.01243 -0.07995 0.10920 9 3 C 1S -0.15880 -0.15929 0.18790 -0.16228 0.14697 10 1PX -0.14430 0.23704 -0.01093 0.05231 -0.11347 11 1PY 0.04572 -0.04340 0.32253 0.05012 -0.11926 12 1PZ -0.06272 0.11108 0.00333 0.00388 -0.07410 13 4 C 1S 0.09708 -0.20872 0.23670 0.09840 -0.17478 14 1PX 0.14846 0.18304 0.09052 -0.06987 0.12995 15 1PY 0.13102 0.09980 -0.27640 0.10990 -0.07032 16 1PZ 0.06732 0.08759 0.05872 -0.02645 0.07633 17 5 C 1S -0.29837 -0.17012 -0.27746 0.08729 -0.11428 18 1PX 0.13937 -0.16222 0.07077 0.12063 -0.21348 19 1PY 0.04398 -0.01894 -0.18627 0.06672 -0.05968 20 1PZ 0.07164 -0.09109 0.04219 0.06799 -0.11527 21 6 C 1S -0.24754 0.31634 0.08759 -0.14498 0.20643 22 1PX -0.04291 -0.13068 -0.06635 0.04494 -0.07713 23 1PY -0.20852 -0.12758 -0.22955 -0.04021 0.11888 24 1PZ -0.02278 -0.07081 -0.03311 0.02459 -0.04266 25 7 H 1S -0.14236 0.16030 -0.17533 0.07188 -0.15468 26 8 H 1S 0.15838 0.17384 0.06326 0.09443 -0.17737 27 9 H 1S 0.11206 -0.08239 -0.25382 0.00958 0.07265 28 10 C 1S -0.32372 0.33172 -0.16509 0.09898 -0.24728 29 1PX 0.04111 0.08933 -0.06309 0.14742 -0.13864 30 1PY -0.00269 0.00717 0.15852 -0.00793 0.03108 31 1PZ 0.01398 0.05317 -0.02997 0.01953 -0.11055 32 11 C 1S 0.37942 0.25562 -0.15373 -0.06407 0.22424 33 1PX -0.01262 0.10352 -0.04781 -0.13129 0.13037 34 1PY 0.00345 0.03791 -0.18576 -0.03493 0.09487 35 1PZ -0.00051 0.05691 0.00108 -0.00142 0.10887 36 12 H 1S -0.12358 -0.06678 -0.24552 0.06492 -0.06294 37 13 H 1S -0.11878 0.20281 0.04289 -0.10200 0.16701 38 14 H 1S 0.16337 0.18753 -0.07845 -0.07944 0.18726 39 15 S 1S -0.03783 0.00265 0.05159 0.44533 0.26663 40 1PX 0.03667 -0.03642 -0.00630 -0.06980 -0.00062 41 1PY 0.01071 -0.04562 0.01258 -0.02950 -0.00341 42 1PZ -0.01033 0.06037 -0.02032 -0.01116 -0.03533 43 1D 0 -0.00173 0.01037 -0.00271 0.00765 0.00118 44 1D+1 0.00357 -0.00533 -0.00024 -0.00564 -0.00155 45 1D-1 0.00358 0.00165 0.00004 -0.00255 0.00620 46 1D+2 0.00645 0.00589 -0.00006 -0.00836 0.00405 47 1D-2 -0.00498 0.00801 -0.00312 0.00833 0.00285 48 16 O 1S 0.04824 -0.02964 -0.08011 -0.44148 -0.24940 49 1PX -0.04093 -0.04969 0.01994 0.09767 0.04132 50 1PY 0.03973 0.02354 -0.06318 -0.26244 -0.12635 51 1PZ 0.04205 0.07240 -0.02992 -0.05880 0.02146 52 17 O 1S 0.06374 -0.02800 -0.03549 -0.44020 -0.25104 53 1PX 0.00677 -0.01283 -0.01307 -0.20604 -0.13485 54 1PY 0.00619 -0.01233 0.01185 0.07006 0.06835 55 1PZ -0.00658 0.02317 -0.01421 -0.05218 -0.06402 56 18 H 1S -0.12654 0.21296 -0.07057 0.10337 -0.18717 57 19 H 1S 0.17522 0.12562 -0.17780 -0.04782 0.14015 11 12 13 14 15 O O O O O Eigenvalues -- -0.63437 -0.61135 -0.59145 -0.56487 -0.54730 1 1 C 1S -0.03165 -0.03130 -0.18238 -0.00122 -0.02655 2 1PX 0.27844 0.10870 0.11664 0.02343 -0.06972 3 1PY 0.17311 -0.28169 0.12762 -0.00811 -0.09310 4 1PZ 0.14797 0.05975 0.06123 0.08860 0.01001 5 2 C 1S -0.00702 0.08028 0.17697 0.00332 0.00374 6 1PX -0.11813 -0.20151 0.05879 -0.09718 -0.02639 7 1PY 0.25116 -0.17976 -0.20507 -0.00698 -0.08849 8 1PZ -0.05946 -0.10183 0.03263 0.05735 0.05285 9 3 C 1S -0.10233 -0.02700 -0.21107 -0.00352 0.01378 10 1PX -0.14274 0.08539 -0.14703 -0.05050 -0.07926 11 1PY 0.08310 0.26187 0.03860 0.02288 0.10612 12 1PZ -0.06633 0.05719 -0.06467 0.20117 0.08958 13 4 C 1S -0.09587 -0.01301 0.20933 0.00872 0.06482 14 1PX -0.12129 0.18121 0.11958 -0.06751 -0.05711 15 1PY -0.14169 -0.20360 0.12915 -0.00183 -0.10843 16 1PZ -0.06031 0.10409 0.05246 0.22955 0.05263 17 5 C 1S 0.00170 0.07590 -0.17486 -0.00263 -0.00277 18 1PX -0.01591 -0.24096 0.02516 -0.09276 -0.01195 19 1PY -0.27690 0.07748 -0.22597 -0.03565 -0.03987 20 1PZ -0.00526 -0.12754 0.01387 0.06824 0.04029 21 6 C 1S -0.04379 -0.02246 0.19251 0.00722 0.00256 22 1PX 0.32081 0.00545 -0.13309 0.01310 -0.07023 23 1PY -0.05045 0.31345 0.03962 0.03321 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43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.15428 32 11 C 1S 0.00000 1.13626 33 1PX 0.00000 0.00000 0.95884 34 1PY 0.00000 0.00000 0.00000 1.07189 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.92199 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85802 37 13 H 1S 0.00000 0.84677 38 14 H 1S 0.00000 0.00000 0.85480 39 15 S 1S 0.00000 0.00000 0.00000 1.88727 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80577 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 0.82674 42 1PZ 0.00000 0.81597 43 1D 0 0.00000 0.00000 0.07603 44 1D+1 0.00000 0.00000 0.00000 0.04923 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04696 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 0.09604 47 1D-2 0.00000 0.21267 48 16 O 1S 0.00000 0.00000 1.88306 49 1PX 0.00000 0.00000 0.00000 1.60971 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50713 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 1.61998 52 17 O 1S 0.00000 1.87380 53 1PX 0.00000 0.00000 1.50307 54 1PY 0.00000 0.00000 0.00000 1.60826 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62962 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 0.82665 57 19 H 1S 0.00000 0.85281 Gross orbital populations: 1 1 1 C 1S 1.10784 2 1PX 1.00165 3 1PY 0.99935 4 1PZ 0.95230 5 2 C 1S 1.11343 6 1PX 1.01234 7 1PY 1.07771 8 1PZ 1.05113 9 3 C 1S 1.08735 10 1PX 0.90757 11 1PY 0.92939 12 1PZ 0.87965 13 4 C 1S 1.08670 14 1PX 0.99653 15 1PY 0.97857 16 1PZ 1.08719 17 5 C 1S 1.10944 18 1PX 0.96120 19 1PY 1.05499 20 1PZ 0.94458 21 6 C 1S 1.10522 22 1PX 1.06520 23 1PY 0.98878 24 1PZ 1.06262 25 7 H 1S 0.82621 26 8 H 1S 0.85950 27 9 H 1S 0.84096 28 10 C 1S 1.12657 29 1PX 1.08529 30 1PY 1.16712 31 1PZ 1.15428 32 11 C 1S 1.13626 33 1PX 0.95884 34 1PY 1.07189 35 1PZ 0.92199 36 12 H 1S 0.85802 37 13 H 1S 0.84677 38 14 H 1S 0.85480 39 15 S 1S 1.88727 40 1PX 0.80577 41 1PY 0.82674 42 1PZ 0.81597 43 1D 0 0.07603 44 1D+1 0.04923 45 1D-1 0.04696 46 1D+2 0.09604 47 1D-2 0.21267 48 16 O 1S 1.88306 49 1PX 1.60971 50 1PY 1.50713 51 1PZ 1.61998 52 17 O 1S 1.87380 53 1PX 1.50307 54 1PY 1.60826 55 1PZ 1.62962 56 18 H 1S 0.82665 57 19 H 1S 0.85281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061144 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254603 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.803961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148996 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221821 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826207 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840960 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533259 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.088978 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858018 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846772 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854801 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.816671 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.619890 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.614750 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826654 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852811 Mulliken charges: 1 1 C -0.061144 2 C -0.254603 3 C 0.196039 4 C -0.148996 5 C -0.070205 6 C -0.221821 7 H 0.173793 8 H 0.140501 9 H 0.159040 10 C -0.533259 11 C -0.088978 12 H 0.141982 13 H 0.153228 14 H 0.145199 15 S 1.183329 16 O -0.619890 17 O -0.614750 18 H 0.173346 19 H 0.147189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079357 2 C -0.095563 3 C 0.196039 4 C -0.148996 5 C 0.071777 6 C -0.068593 10 C -0.186119 11 C 0.203410 15 S 1.183329 16 O -0.619890 17 O -0.614750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2230 Y= 0.7391 Z= -0.6339 Tot= 2.4269 N-N= 3.370289462166D+02 E-N=-6.025792013930D+02 KE=-3.431589174054D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173934 -0.900805 2 O -1.101049 -1.021218 3 O -1.086702 -0.954793 4 O -1.015846 -1.016336 5 O -0.989515 -1.003657 6 O -0.903280 -0.908960 7 O -0.845498 -0.859900 8 O -0.773066 -0.775551 9 O -0.749631 -0.645133 10 O -0.716836 -0.694878 11 O -0.634367 -0.620214 12 O -0.611353 -0.578407 13 O -0.591451 -0.608953 14 O -0.564872 -0.446178 15 O -0.547301 -0.396860 16 O -0.542407 -0.433963 17 O -0.528446 -0.525254 18 O -0.519248 -0.440743 19 O -0.510945 -0.529204 20 O -0.495636 -0.475140 21 O -0.481346 -0.445150 22 O -0.455489 -0.433469 23 O -0.447993 -0.341529 24 O -0.433953 -0.375804 25 O -0.430694 -0.345452 26 O -0.398885 -0.389984 27 O -0.378302 -0.365408 28 O -0.346117 -0.282281 29 O -0.310403 -0.342724 30 V -0.033213 -0.294555 31 V -0.018354 -0.157851 32 V 0.019427 -0.129700 33 V 0.032784 -0.262136 34 V 0.041812 -0.217037 35 V 0.090462 -0.179155 36 V 0.101091 -0.093115 37 V 0.141639 -0.214556 38 V 0.143280 -0.211420 39 V 0.159358 -0.224738 40 V 0.168664 -0.198038 41 V 0.183229 -0.218725 42 V 0.189226 -0.206286 43 V 0.192995 -0.216941 44 V 0.206523 -0.216903 45 V 0.208074 -0.237728 46 V 0.212112 -0.250921 47 V 0.213270 -0.248353 48 V 0.215513 -0.237634 49 V 0.222886 -0.221417 50 V 0.224176 -0.211915 51 V 0.225647 -0.222617 52 V 0.237655 -0.255280 53 V 0.277731 -0.060623 54 V 0.287244 -0.119643 55 V 0.292332 -0.095803 56 V 0.299001 -0.101654 57 V 0.329406 -0.036416 Total kinetic energy from orbitals=-3.431589174054D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|SB6014|03-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full||EX3_REACTANTSOPT_EXO||0,1|C,-1.5844374811,1.60 42656386,-0.2288746572|C,-0.4135145798,1.0347039637,0.1400197077|C,0.7 122731252,1.8362390621,0.6212523657|C,0.5284672341,3.2842355035,0.6835 178176|C,-0.7469467129,3.8362245616,0.2418025298|C,-1.7583325037,3.041 7572247,-0.181409394|H,2.0921735399,0.1942609608,0.7262785227|H,-2.427 6977482,1.0046121854,-0.5713951056|H,-0.2725519094,-0.0447661824,0.109 5191374|C,1.9228645327,1.2522497187,0.8677425643|C,1.5762382986,4.1135 242313,0.99348712|H,-0.8556945214,4.9207262177,0.2777885447|H,-2.71671 20283,3.4491204841,-0.4945141829|H,2.4493962446,3.7973001528,1.5535658 368|S,3.1313191811,2.3537418297,-0.9738376861|O,2.7112213859,3.6962243 446,-0.618767625|O,4.396861781,1.7196932555,-0.8219056408|H,2.69636445 02,1.7072625544,1.4724913213|H,1.5205903817,5.1871057932,0.8524552136| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0031649|RMSD=7.090e-009|RMSF =9.040e-004|Dipole=-0.8826089,0.3539985,-0.0858304|PG=C01 [X(C8H8O2S1) ]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 9 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:51:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" -------------------- EX3_REACTANTSOPT_EXO -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5844374811,1.6042656386,-0.2288746572 C,0,-0.4135145798,1.0347039637,0.1400197077 C,0,0.7122731252,1.8362390621,0.6212523657 C,0,0.5284672341,3.2842355035,0.6835178176 C,0,-0.7469467129,3.8362245616,0.2418025298 C,0,-1.7583325037,3.0417572247,-0.181409394 H,0,2.0921735399,0.1942609608,0.7262785227 H,0,-2.4276977482,1.0046121854,-0.5713951056 H,0,-0.2725519094,-0.0447661824,0.1095191374 C,0,1.9228645327,1.2522497187,0.8677425643 C,0,1.5762382986,4.1135242313,0.99348712 H,0,-0.8556945214,4.9207262177,0.2777885447 H,0,-2.7167120283,3.4491204841,-0.4945141829 H,0,2.4493962446,3.7973001528,1.5535658368 S,0,3.1313191811,2.3537418297,-0.9738376861 O,0,2.7112213859,3.6962243446,-0.618767625 O,0,4.396861781,1.7196932555,-0.8219056408 H,0,2.6963644502,1.7072625544,1.4724913213 H,0,1.5205903817,5.1871057932,0.8524552136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4487 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4634 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4609 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3665 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3717 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.4627 frozen, calculate D2E/DX2 analyt! ! R15 R(10,18) 1.0822 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.0154 frozen, calculate D2E/DX2 analyt! ! R18 R(11,19) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4508 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8309 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5674 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6017 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6506 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.433 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.907 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3939 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4494 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8261 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1839 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.846 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5089 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7289 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9785 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.289 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1851 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9084 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9064 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2446 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.665 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.8876 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.7393 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.1353 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.007 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 84.2232 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.405 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 97.4622 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.047 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 123.3986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0644 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9134 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9666 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1175 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3387 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6226 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6911 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3476 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.301 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.8191 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.1997 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.2821 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1171 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.3637 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.3058 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0593 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.417 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -162.1713 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.6422 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 24.6034 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8707 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8045 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.1444 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5308 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -23.8317 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 63.9691 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 167.4188 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 164.1018 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -108.0974 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -4.6476 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1585 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8818 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5457 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.414 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -56.1091 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 67.2539 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,15) -179.828 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -103.8788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584437 1.604266 -0.228875 2 6 0 -0.413515 1.034704 0.140020 3 6 0 0.712273 1.836239 0.621252 4 6 0 0.528467 3.284236 0.683518 5 6 0 -0.746947 3.836225 0.241803 6 6 0 -1.758333 3.041757 -0.181409 7 1 0 2.092174 0.194261 0.726279 8 1 0 -2.427698 1.004612 -0.571395 9 1 0 -0.272552 -0.044766 0.109519 10 6 0 1.922865 1.252250 0.867743 11 6 0 1.576238 4.113524 0.993487 12 1 0 -0.855695 4.920726 0.277789 13 1 0 -2.716712 3.449120 -0.494514 14 1 0 2.449396 3.797300 1.553566 15 16 0 3.131319 2.353742 -0.973838 16 8 0 2.711221 3.696224 -0.618768 17 8 0 4.396862 1.719693 -0.821906 18 1 0 2.696364 1.707263 1.472491 19 1 0 1.520590 5.187106 0.852455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353345 0.000000 3 C 2.459961 1.463366 0.000000 4 C 2.849408 2.498622 1.460943 0.000000 5 C 2.429932 2.823128 2.504645 1.458247 0.000000 6 C 1.448749 2.437235 2.863814 2.456898 1.353953 7 H 4.051901 2.707123 2.147382 3.463372 4.643191 8 H 1.089951 2.136340 3.460264 3.938325 3.391791 9 H 2.134212 1.089062 2.184017 3.471795 3.912114 10 C 3.691565 2.456741 1.366504 2.471285 3.767840 11 C 4.216683 3.763862 2.463944 1.371723 2.457461 12 H 3.433174 3.913524 3.477147 2.181427 1.090534 13 H 2.180848 3.396580 3.950223 3.456318 2.138221 14 H 4.925272 4.222121 2.780749 2.170297 3.455264 15 S 4.832706 3.942891 2.943451 3.222962 4.326255 16 O 4.793849 4.174137 2.998831 2.574898 3.566386 17 O 6.011734 4.953204 3.958849 4.436053 5.663033 18 H 4.607659 3.449516 2.162836 2.794477 4.231249 19 H 4.862840 4.635814 3.454727 2.152618 2.709151 6 7 8 9 10 6 C 0.000000 7 H 4.874272 0.000000 8 H 2.179472 4.771778 0.000000 9 H 3.437850 2.455494 2.491885 0.000000 10 C 4.225431 1.080749 4.589099 2.660264 0.000000 11 C 3.694378 3.962097 5.305252 4.635817 2.884936 12 H 2.134512 5.588429 4.304446 5.002448 4.639629 13 H 1.087415 5.933787 2.462734 4.306509 5.311088 14 H 4.613672 3.714015 6.008378 4.925012 2.687912 15 S 5.001000 2.938295 5.734525 4.302655 2.462735 16 O 4.538339 3.802120 5.801337 4.840280 2.967192 17 O 6.328073 3.167871 6.866492 5.077824 3.032174 18 H 4.935645 1.791941 5.561223 3.706988 1.082155 19 H 4.052497 5.027040 5.925334 5.580304 3.955395 11 12 13 14 15 11 C 0.000000 12 H 2.660469 0.000000 13 H 4.591841 2.495087 0.000000 14 H 1.084477 3.716627 5.568172 0.000000 15 S 3.063573 4.904310 5.969010 2.989423 0.000000 16 O 2.015364 3.876352 5.434976 2.190388 1.450798 17 O 4.120922 6.248623 7.328099 3.708360 1.423622 18 H 2.697077 4.936678 6.017024 2.106139 2.567420 19 H 1.084234 2.459254 4.773851 1.812677 3.736006 16 17 18 19 16 O 0.000000 17 O 2.605633 0.000000 18 H 2.886097 2.855889 0.000000 19 H 2.409321 4.806181 3.725077 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743195 -1.089649 -0.487236 2 6 0 -1.616559 -1.549151 0.105296 3 6 0 -0.611310 -0.638280 0.654141 4 6 0 -0.865585 0.795254 0.532983 5 6 0 -2.083815 1.223830 -0.144309 6 6 0 -2.985012 0.332556 -0.620398 7 1 0 0.808078 -2.176982 1.132662 8 1 0 -3.498874 -1.769408 -0.880771 9 1 0 -1.425483 -2.616013 0.211843 10 6 0 0.573396 -1.122021 1.133514 11 6 0 0.086916 1.711927 0.899148 12 1 0 -2.244105 2.298145 -0.241372 13 1 0 -3.902902 0.649117 -1.110028 14 1 0 0.879802 1.505575 1.609670 15 16 0 1.993523 -0.140920 -0.623114 16 8 0 1.466789 1.203158 -0.478820 17 8 0 3.248805 -0.680599 -0.223471 18 1 0 1.227396 -0.563791 1.790571 19 1 0 0.005954 2.760811 0.636753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824248 0.6886252 0.5922737 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.183886802884 -2.059138214456 -0.920742576140 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 -3.054853492680 -2.927470374604 0.198980076071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.155208942442 -1.206174306926 1.236147540842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.635718714644 1.502812734374 1.007191813217 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.937838829979 2.312704405847 -0.272704468958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.640855532891 0.628439563919 -1.172381598064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.527045966615 -4.113898952926 2.140421125165 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.611912942941 -3.343695780401 -1.664416639208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.693773355164 -4.943547303420 0.400325141501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.083560869958 -2.120312789945 2.142031708657 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.164247901699 3.235073541414 1.699143738775 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.240743438281 4.342863736179 -0.456127636000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.375415945170 1.226654146677 -2.097648704993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.662585116929 2.845124417442 3.041835515457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.767212807929 -0.266301038720 -1.177515602105 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.771828648907 2.273638575179 -0.904839371714 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 6.139351003514 -1.286145718512 -0.422299849911 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.319442108669 -1.065411239956 3.383688264700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.011251606283 5.217177384846 1.203288933670 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 337.0289462166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_REACTANTSOPT_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316488683069E-02 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.19D-01 Max=5.00D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.32D-02 Max=7.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.88D-02 Max=2.71D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.50D-03 Max=7.55D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.63D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.31D-04 Max=3.87D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.24D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.14D-05 Max=3.73D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.49D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.27D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.37D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.05D-07 Max=7.59D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.10D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.98D-09 Max=4.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.34 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 -- -1.17393 -1.10105 -1.08670 -1.01585 -0.98952 Alpha occ. eigenvalues -- -0.90328 -0.84550 -0.77307 -0.74963 -0.71684 Alpha occ. eigenvalues -- -0.63437 -0.61135 -0.59145 -0.56487 -0.54730 Alpha occ. eigenvalues -- -0.54241 -0.52845 -0.51925 -0.51095 -0.49564 Alpha occ. eigenvalues -- -0.48135 -0.45549 -0.44799 -0.43395 -0.43069 Alpha occ. eigenvalues -- -0.39889 -0.37830 -0.34612 -0.31040 Alpha virt. eigenvalues -- -0.03321 -0.01835 0.01943 0.03278 0.04181 Alpha virt. eigenvalues -- 0.09046 0.10109 0.14164 0.14328 0.15936 Alpha virt. eigenvalues -- 0.16866 0.18323 0.18923 0.19300 0.20652 Alpha virt. eigenvalues -- 0.20807 0.21211 0.21327 0.21551 0.22289 Alpha virt. eigenvalues -- 0.22418 0.22565 0.23765 0.27773 0.28724 Alpha virt. eigenvalues -- 0.29233 0.29900 0.32941 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17393 -1.10105 -1.08670 -1.01585 -0.98952 1 1 C 1S 0.00518 -0.22913 -0.24209 0.37730 -0.14493 2 1PX 0.00382 -0.06830 -0.06183 0.01905 -0.09128 3 1PY 0.00144 -0.04853 -0.04801 0.06089 0.10530 4 1PZ 0.00168 -0.03523 -0.03263 0.01001 -0.04778 5 2 C 1S 0.01456 -0.25283 -0.23896 0.15716 -0.36714 6 1PX 0.00820 0.00011 0.02117 -0.15954 -0.04798 7 1PY 0.00625 -0.09223 -0.07893 0.02191 -0.01142 8 1PZ 0.00276 0.00152 0.01003 -0.08232 -0.02398 9 3 C 1S 0.05316 -0.33118 -0.22737 -0.26830 -0.32466 10 1PX 0.02497 0.02392 0.05529 -0.15324 -0.03993 11 1PY 0.00653 -0.04391 -0.01140 -0.06708 0.19088 12 1PZ -0.00099 0.02716 0.02682 -0.06824 -0.00643 13 4 C 1S 0.03743 -0.33624 -0.21363 -0.29717 0.27230 14 1PX 0.01859 -0.00132 0.05289 -0.17270 -0.04430 15 1PY -0.00977 0.04568 0.04305 -0.02476 0.20821 16 1PZ 0.00158 0.01930 0.02207 -0.07720 -0.03502 17 5 C 1S 0.00833 -0.25568 -0.23294 0.12571 0.39173 18 1PX 0.00557 -0.03133 -0.00265 -0.14241 0.02304 19 1PY -0.00368 0.08251 0.08057 -0.08606 0.00384 20 1PZ 0.00196 -0.01545 -0.00393 -0.07369 0.01240 21 6 C 1S 0.00424 -0.22508 -0.23623 0.35643 0.19773 22 1PX 0.00329 -0.08036 -0.07323 0.03564 0.05603 23 1PY -0.00071 0.01782 0.02156 -0.06210 0.12975 24 1PZ 0.00141 -0.04227 -0.03950 0.01956 0.02949 25 7 H 1S 0.02615 -0.04710 -0.03558 -0.09927 -0.13962 26 8 H 1S 0.00082 -0.06542 -0.07320 0.14556 -0.05917 27 9 H 1S 0.00561 -0.07722 -0.07362 0.04179 -0.16944 28 10 C 1S 0.07296 -0.15902 -0.09000 -0.29785 -0.31254 29 1PX 0.01334 0.07776 0.04967 0.06901 0.10519 30 1PY 0.02386 -0.04733 -0.01075 -0.06846 0.00879 31 1PZ -0.02147 0.03330 0.01832 0.02036 0.04369 32 11 C 1S 0.03309 -0.19425 -0.06368 -0.35853 0.29574 33 1PX 0.00868 0.04215 0.05588 0.05103 -0.08798 34 1PY -0.02192 0.07401 0.02490 0.08693 -0.01141 35 1PZ -0.00498 0.03201 0.00181 0.00668 -0.03826 36 12 H 1S 0.00230 -0.08030 -0.07128 0.02676 0.18082 37 13 H 1S 0.00057 -0.06338 -0.07042 0.13551 0.07972 38 14 H 1S 0.02738 -0.08027 -0.01077 -0.15865 0.08986 39 15 S 1S 0.62379 0.00655 0.04873 0.03310 -0.00937 40 1PX 0.15996 0.22886 -0.22491 0.00766 0.03344 41 1PY 0.11097 -0.19909 0.28116 0.08055 0.01294 42 1PZ 0.12247 0.01197 -0.03290 -0.03907 -0.01081 43 1D 0 -0.05713 0.00031 -0.01004 -0.01004 -0.00223 44 1D+1 0.02532 0.02253 -0.02150 0.00204 0.00361 45 1D-1 -0.00537 -0.01428 0.01696 0.00164 0.00180 46 1D+2 0.00393 0.04402 -0.05962 -0.01631 0.00380 47 1D-2 -0.08029 -0.00364 -0.00689 -0.00896 -0.00537 48 16 O 1S 0.40106 -0.36098 0.51068 0.12582 0.02840 49 1PX 0.10591 0.00174 0.05354 0.06694 -0.02334 50 1PY -0.21222 0.10199 -0.15074 -0.04534 0.01750 51 1PZ 0.00072 -0.00774 -0.02305 -0.05344 0.01977 52 17 O 1S 0.48716 0.37165 -0.39996 -0.03394 0.04598 53 1PX -0.23480 -0.10529 0.10674 0.00963 -0.00299 54 1PY 0.12833 0.03477 -0.02218 0.01068 0.00850 55 1PZ -0.06152 -0.04240 0.03747 -0.00834 -0.00720 56 18 H 1S 0.04675 -0.05977 -0.02769 -0.13651 -0.09635 57 19 H 1S 0.00729 -0.06529 -0.02164 -0.12645 0.14050 6 7 8 9 10 O O O O O Eigenvalues -- -0.90328 -0.84550 -0.77307 -0.74963 -0.71684 1 1 C 1S 0.31357 0.25845 0.11478 0.11831 -0.20803 2 1PX 0.07787 -0.18057 -0.13934 0.00523 0.05620 3 1PY -0.16267 0.09873 0.16766 -0.11603 0.13459 4 1PZ 0.04161 -0.09752 -0.07271 0.00098 0.02841 5 2 C 1S 0.26797 -0.21227 -0.29599 -0.01226 0.13579 6 1PX -0.17971 -0.11358 -0.02890 -0.13933 0.21046 7 1PY -0.02777 -0.04572 0.19767 -0.05860 0.03024 8 1PZ -0.09250 -0.06448 -0.01243 -0.07995 0.10920 9 3 C 1S -0.15880 -0.15929 0.18790 -0.16228 0.14697 10 1PX -0.14430 0.23704 -0.01093 0.05231 -0.11347 11 1PY 0.04572 -0.04340 0.32253 0.05012 -0.11926 12 1PZ -0.06272 0.11108 0.00333 0.00388 -0.07410 13 4 C 1S 0.09708 -0.20872 0.23670 0.09840 -0.17478 14 1PX 0.14846 0.18304 0.09052 -0.06987 0.12995 15 1PY 0.13102 0.09980 -0.27640 0.10990 -0.07032 16 1PZ 0.06732 0.08759 0.05872 -0.02645 0.07633 17 5 C 1S -0.29837 -0.17012 -0.27746 0.08729 -0.11428 18 1PX 0.13937 -0.16222 0.07077 0.12063 -0.21348 19 1PY 0.04398 -0.01894 -0.18627 0.06672 -0.05968 20 1PZ 0.07164 -0.09109 0.04219 0.06799 -0.11527 21 6 C 1S -0.24754 0.31634 0.08759 -0.14498 0.20643 22 1PX -0.04291 -0.13068 -0.06635 0.04494 -0.07713 23 1PY -0.20852 -0.12758 -0.22955 -0.04021 0.11888 24 1PZ -0.02278 -0.07081 -0.03311 0.02459 -0.04266 25 7 H 1S -0.14236 0.16030 -0.17533 0.07188 -0.15468 26 8 H 1S 0.15838 0.17384 0.06326 0.09443 -0.17737 27 9 H 1S 0.11206 -0.08239 -0.25382 0.00958 0.07265 28 10 C 1S -0.32372 0.33172 -0.16509 0.09898 -0.24728 29 1PX 0.04111 0.08933 -0.06309 0.14742 -0.13864 30 1PY -0.00269 0.00717 0.15852 -0.00793 0.03108 31 1PZ 0.01398 0.05317 -0.02997 0.01953 -0.11055 32 11 C 1S 0.37942 0.25562 -0.15373 -0.06407 0.22424 33 1PX -0.01262 0.10352 -0.04781 -0.13129 0.13037 34 1PY 0.00345 0.03791 -0.18576 -0.03493 0.09487 35 1PZ -0.00051 0.05691 0.00108 -0.00142 0.10887 36 12 H 1S -0.12358 -0.06678 -0.24552 0.06492 -0.06294 37 13 H 1S -0.11878 0.20281 0.04289 -0.10200 0.16701 38 14 H 1S 0.16337 0.18753 -0.07845 -0.07944 0.18726 39 15 S 1S -0.03783 0.00265 0.05159 0.44533 0.26663 40 1PX 0.03667 -0.03642 -0.00630 -0.06980 -0.00062 41 1PY 0.01071 -0.04562 0.01258 -0.02950 -0.00341 42 1PZ -0.01033 0.06037 -0.02032 -0.01116 -0.03533 43 1D 0 -0.00173 0.01037 -0.00271 0.00765 0.00118 44 1D+1 0.00357 -0.00533 -0.00024 -0.00564 -0.00155 45 1D-1 0.00358 0.00165 0.00004 -0.00255 0.00620 46 1D+2 0.00645 0.00589 -0.00006 -0.00836 0.00405 47 1D-2 -0.00498 0.00801 -0.00312 0.00833 0.00285 48 16 O 1S 0.04824 -0.02964 -0.08011 -0.44148 -0.24940 49 1PX -0.04093 -0.04969 0.01994 0.09767 0.04132 50 1PY 0.03973 0.02354 -0.06318 -0.26244 -0.12635 51 1PZ 0.04205 0.07240 -0.02992 -0.05880 0.02146 52 17 O 1S 0.06374 -0.02800 -0.03549 -0.44020 -0.25104 53 1PX 0.00677 -0.01283 -0.01307 -0.20604 -0.13485 54 1PY 0.00619 -0.01233 0.01185 0.07006 0.06835 55 1PZ -0.00658 0.02317 -0.01421 -0.05218 -0.06402 56 18 H 1S -0.12654 0.21296 -0.07057 0.10337 -0.18717 57 19 H 1S 0.17522 0.12562 -0.17780 -0.04782 0.14015 11 12 13 14 15 O O O O O Eigenvalues -- -0.63437 -0.61135 -0.59145 -0.56487 -0.54730 1 1 C 1S -0.03165 -0.03130 -0.18238 -0.00122 -0.02655 2 1PX 0.27844 0.10870 0.11664 0.02343 -0.06972 3 1PY 0.17311 -0.28169 0.12762 -0.00811 -0.09310 4 1PZ 0.14797 0.05975 0.06123 0.08860 0.01001 5 2 C 1S -0.00702 0.08028 0.17697 0.00332 0.00374 6 1PX -0.11813 -0.20151 0.05879 -0.09718 -0.02639 7 1PY 0.25116 -0.17976 -0.20507 -0.00698 -0.08849 8 1PZ -0.05946 -0.10183 0.03263 0.05735 0.05285 9 3 C 1S -0.10233 -0.02700 -0.21107 -0.00352 0.01378 10 1PX -0.14274 0.08539 -0.14703 -0.05050 -0.07926 11 1PY 0.08310 0.26187 0.03860 0.02288 0.10612 12 1PZ -0.06633 0.05719 -0.06467 0.20117 0.08958 13 4 C 1S -0.09587 -0.01301 0.20933 0.00872 0.06482 14 1PX -0.12129 0.18121 0.11958 -0.06751 -0.05711 15 1PY -0.14169 -0.20360 0.12915 -0.00183 -0.10843 16 1PZ -0.06031 0.10409 0.05246 0.22955 0.05263 17 5 C 1S 0.00170 0.07590 -0.17486 -0.00263 -0.00277 18 1PX -0.01591 -0.24096 0.02516 -0.09276 -0.01195 19 1PY -0.27690 0.07748 -0.22597 -0.03565 -0.03987 20 1PZ -0.00526 -0.12754 0.01387 0.06824 0.04029 21 6 C 1S -0.04379 -0.02246 0.19251 0.00722 0.00256 22 1PX 0.32081 0.00545 -0.13309 0.01310 -0.07023 23 1PY -0.05045 0.31345 0.03962 0.03321 0.07453 24 1PZ 0.17199 0.00278 -0.07167 0.08648 0.00181 25 7 H 1S 0.07545 -0.20161 0.18082 0.01130 0.02769 26 8 H 1S -0.25054 0.03564 -0.21936 -0.03177 0.06030 27 9 H 1S -0.17704 0.11758 0.24054 -0.00155 0.06414 28 10 C 1S 0.07075 -0.06368 0.02847 0.05676 0.01649 29 1PX 0.25886 0.07666 0.27595 -0.05512 0.03570 30 1PY -0.01178 0.29973 -0.18782 0.01083 -0.01571 31 1PZ 0.12581 0.06724 0.12016 0.21125 0.14035 32 11 C 1S 0.05345 -0.06186 -0.01838 0.06298 -0.02515 33 1PX 0.24020 0.16705 -0.21559 -0.08126 0.05608 34 1PY 0.10473 -0.28175 -0.26536 0.01780 -0.00254 35 1PZ 0.10555 0.12240 -0.08614 0.26783 0.02491 36 12 H 1S -0.17504 0.11141 -0.25131 -0.02131 -0.03173 37 13 H 1S -0.25740 0.04362 0.20441 -0.02457 0.05880 38 14 H 1S 0.18826 0.15042 -0.12065 0.10805 0.03038 39 15 S 1S 0.00425 -0.03481 -0.02229 -0.08638 0.00575 40 1PX -0.01342 -0.06072 -0.03861 0.17641 0.33958 41 1PY -0.04336 -0.00992 -0.00574 0.34255 -0.14841 42 1PZ 0.10735 0.13666 0.01277 -0.24423 -0.13635 43 1D 0 0.01375 0.01127 -0.00060 -0.01905 -0.00348 44 1D+1 -0.00027 -0.00371 0.00158 -0.01116 0.01533 45 1D-1 0.00602 0.01277 -0.00530 0.00397 -0.01824 46 1D+2 0.00306 0.00261 -0.00780 -0.03787 0.05488 47 1D-2 0.00804 -0.00093 -0.00969 0.04134 0.01924 48 16 O 1S 0.01027 -0.02857 0.00540 -0.14013 0.25140 49 1PX -0.02476 -0.05333 -0.03761 0.43134 0.05358 50 1PY 0.04124 -0.05534 -0.04910 -0.10417 0.51597 51 1PZ 0.13054 0.15740 -0.03378 -0.28772 -0.04968 52 17 O 1S -0.04432 0.03702 0.03888 0.10911 -0.31576 53 1PX -0.05563 0.01042 0.02337 0.34070 -0.36125 54 1PY -0.00344 -0.02227 -0.04295 0.18680 0.18832 55 1PZ 0.05827 0.10272 0.03825 -0.13094 -0.32757 56 18 H 1S 0.19200 0.13457 0.10728 0.09192 0.07063 57 19 H 1S 0.06184 -0.23519 -0.16770 0.00033 -0.01638 16 17 18 19 20 O O O O O Eigenvalues -- -0.54241 -0.52845 -0.51925 -0.51095 -0.49564 1 1 C 1S -0.02679 0.02359 0.04031 -0.05969 0.01111 2 1PX -0.23557 0.21781 0.18163 0.09094 -0.10267 3 1PY -0.00096 0.06164 0.14942 -0.03017 0.30749 4 1PZ -0.08517 0.13201 0.06907 0.03681 0.12952 5 2 C 1S 0.01274 0.06906 -0.00491 0.05319 0.05928 6 1PX 0.18635 -0.08887 -0.10199 -0.07753 0.05583 7 1PY -0.05878 0.43428 0.01631 -0.11618 -0.09720 8 1PZ 0.14535 -0.01978 -0.08251 -0.04326 0.22526 9 3 C 1S 0.02436 0.05293 -0.03804 0.02845 -0.03605 10 1PX -0.20338 -0.21057 0.24398 0.09608 -0.01677 11 1PY -0.00987 0.00323 -0.15573 0.10727 -0.17495 12 1PZ -0.03402 -0.06339 0.09010 0.05537 0.20108 13 4 C 1S 0.05400 -0.03545 -0.03065 -0.00718 -0.05633 14 1PX -0.22332 0.12326 0.19774 -0.09005 -0.13391 15 1PY -0.06831 0.01905 0.25677 -0.04809 0.19497 16 1PZ -0.03235 0.08682 0.05212 -0.11092 0.14575 17 5 C 1S 0.02515 -0.06570 -0.01528 -0.06998 0.03863 18 1PX 0.16137 -0.03315 -0.07591 0.07315 0.04444 19 1PY 0.05251 0.45155 -0.02011 -0.11217 0.12157 20 1PZ 0.13757 -0.01121 -0.07431 0.00077 0.20988 21 6 C 1S -0.02054 -0.03323 0.04190 0.05228 0.02432 22 1PX -0.17536 -0.30080 0.17883 -0.09025 -0.03134 23 1PY -0.08668 -0.02515 -0.07268 0.05690 -0.30374 24 1PZ -0.05245 -0.14969 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1PY 0.82674 42 1PZ 0.00000 0.81597 43 1D 0 0.00000 0.00000 0.07603 44 1D+1 0.00000 0.00000 0.00000 0.04923 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04696 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 0.09604 47 1D-2 0.00000 0.21267 48 16 O 1S 0.00000 0.00000 1.88306 49 1PX 0.00000 0.00000 0.00000 1.60971 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50713 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 1.61998 52 17 O 1S 0.00000 1.87380 53 1PX 0.00000 0.00000 1.50307 54 1PY 0.00000 0.00000 0.00000 1.60826 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62962 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 0.82665 57 19 H 1S 0.00000 0.85281 Gross orbital populations: 1 1 1 C 1S 1.10784 2 1PX 1.00165 3 1PY 0.99935 4 1PZ 0.95230 5 2 C 1S 1.11343 6 1PX 1.01234 7 1PY 1.07771 8 1PZ 1.05113 9 3 C 1S 1.08735 10 1PX 0.90757 11 1PY 0.92939 12 1PZ 0.87965 13 4 C 1S 1.08670 14 1PX 0.99653 15 1PY 0.97857 16 1PZ 1.08719 17 5 C 1S 1.10944 18 1PX 0.96120 19 1PY 1.05499 20 1PZ 0.94458 21 6 C 1S 1.10522 22 1PX 1.06520 23 1PY 0.98878 24 1PZ 1.06262 25 7 H 1S 0.82621 26 8 H 1S 0.85950 27 9 H 1S 0.84096 28 10 C 1S 1.12657 29 1PX 1.08529 30 1PY 1.16712 31 1PZ 1.15428 32 11 C 1S 1.13626 33 1PX 0.95884 34 1PY 1.07189 35 1PZ 0.92199 36 12 H 1S 0.85802 37 13 H 1S 0.84677 38 14 H 1S 0.85480 39 15 S 1S 1.88727 40 1PX 0.80577 41 1PY 0.82674 42 1PZ 0.81597 43 1D 0 0.07603 44 1D+1 0.04923 45 1D-1 0.04696 46 1D+2 0.09604 47 1D-2 0.21267 48 16 O 1S 1.88306 49 1PX 1.60971 50 1PY 1.50713 51 1PZ 1.61998 52 17 O 1S 1.87380 53 1PX 1.50307 54 1PY 1.60826 55 1PZ 1.62962 56 18 H 1S 0.82665 57 19 H 1S 0.85281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254603 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.803961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148996 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221821 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826207 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840960 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533259 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.088978 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858018 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846772 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854801 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.816671 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.619890 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.614750 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826654 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852811 Mulliken charges: 1 1 C -0.061143 2 C -0.254603 3 C 0.196039 4 C -0.148996 5 C -0.070205 6 C -0.221821 7 H 0.173793 8 H 0.140501 9 H 0.159040 10 C -0.533259 11 C -0.088978 12 H 0.141982 13 H 0.153228 14 H 0.145199 15 S 1.183329 16 O -0.619890 17 O -0.614750 18 H 0.173346 19 H 0.147189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079357 2 C -0.095563 3 C 0.196039 4 C -0.148996 5 C 0.071777 6 C -0.068593 10 C -0.186119 11 C 0.203410 15 S 1.183329 16 O -0.619890 17 O -0.614750 APT charges: 1 1 C 0.099024 2 C -0.386283 3 C 0.455616 4 C -0.454003 5 C 0.052830 6 C -0.439895 7 H 0.222784 8 H 0.171174 9 H 0.182850 10 C -0.825210 11 C 0.067923 12 H 0.158697 13 H 0.199793 14 H 0.127352 15 S 1.376985 16 O -0.556000 17 O -0.813680 18 H 0.175784 19 H 0.184268 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.270197 2 C -0.203433 3 C 0.455616 4 C -0.454003 5 C 0.211527 6 C -0.240103 10 C -0.426642 11 C 0.379542 15 S 1.376985 16 O -0.556000 17 O -0.813680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2230 Y= 0.7391 Z= -0.6339 Tot= 2.4269 N-N= 3.370289462166D+02 E-N=-6.025792013734D+02 KE=-3.431589174168D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173934 -0.900805 2 O -1.101049 -1.021218 3 O -1.086702 -0.954793 4 O -1.015846 -1.016336 5 O -0.989515 -1.003657 6 O -0.903280 -0.908960 7 O -0.845498 -0.859900 8 O -0.773066 -0.775551 9 O -0.749631 -0.645133 10 O -0.716836 -0.694878 11 O -0.634367 -0.620214 12 O -0.611353 -0.578407 13 O -0.591451 -0.608953 14 O -0.564872 -0.446178 15 O -0.547301 -0.396860 16 O -0.542407 -0.433963 17 O -0.528446 -0.525254 18 O -0.519248 -0.440743 19 O -0.510945 -0.529204 20 O -0.495636 -0.475140 21 O -0.481346 -0.445150 22 O -0.455489 -0.433469 23 O -0.447993 -0.341529 24 O -0.433953 -0.375804 25 O -0.430694 -0.345452 26 O -0.398885 -0.389984 27 O -0.378302 -0.365408 28 O -0.346117 -0.282281 29 O -0.310403 -0.342724 30 V -0.033213 -0.294555 31 V -0.018354 -0.157851 32 V 0.019427 -0.129700 33 V 0.032784 -0.262136 34 V 0.041812 -0.217037 35 V 0.090462 -0.179155 36 V 0.101091 -0.093115 37 V 0.141639 -0.214556 38 V 0.143280 -0.211420 39 V 0.159358 -0.224738 40 V 0.168664 -0.198038 41 V 0.183229 -0.218725 42 V 0.189226 -0.206286 43 V 0.192995 -0.216941 44 V 0.206523 -0.216903 45 V 0.208074 -0.237728 46 V 0.212112 -0.250921 47 V 0.213270 -0.248353 48 V 0.215513 -0.237634 49 V 0.222886 -0.221417 50 V 0.224176 -0.211915 51 V 0.225647 -0.222617 52 V 0.237655 -0.255280 53 V 0.277731 -0.060623 54 V 0.287244 -0.119643 55 V 0.292332 -0.095803 56 V 0.299001 -0.101654 57 V 0.329406 -0.036416 Total kinetic energy from orbitals=-3.431589174168D+01 Exact polarizability: 157.337 -9.517 116.969 18.989 -1.326 47.722 Approx polarizability: 125.324 -16.047 106.581 19.616 -1.348 38.327 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 --- -339.0385 -11.0774 -3.6744 -0.0159 -0.0035 0.0487 Low frequencies --- 11.1716 65.4092 89.7995 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 67.6526466 34.7483419 44.6124017 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 -- -339.0383 65.3173 89.7818 Red. masses -- 7.7199 7.9143 5.2464 Frc consts -- 0.5228 0.0199 0.0249 IR Inten -- 23.3120 2.7519 1.4337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.12 0.06 0.04 -0.22 -0.01 0.20 2 6 0.02 0.02 0.02 -0.05 0.01 -0.13 -0.20 -0.04 0.14 3 6 0.01 0.03 -0.06 -0.01 -0.03 -0.11 -0.06 -0.06 -0.06 4 6 0.03 -0.05 -0.07 -0.01 -0.02 -0.03 0.00 -0.05 -0.11 5 6 0.05 -0.01 0.02 -0.09 0.03 0.16 0.04 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.15 0.07 0.21 -0.07 0.00 -0.01 7 1 0.19 0.08 -0.31 -0.04 -0.08 -0.18 -0.08 -0.09 -0.15 8 1 0.00 0.00 0.03 -0.15 0.08 0.05 -0.33 0.01 0.39 9 1 0.01 0.02 0.02 -0.02 0.01 -0.27 -0.29 -0.04 0.27 10 6 0.21 0.09 -0.27 -0.02 -0.07 -0.13 -0.05 -0.09 -0.13 11 6 0.32 -0.10 -0.31 0.04 -0.04 -0.10 -0.02 -0.07 -0.02 12 1 0.04 -0.01 0.03 -0.11 0.04 0.26 0.16 -0.02 -0.34 13 1 0.00 0.02 0.05 -0.23 0.10 0.36 -0.05 0.02 -0.03 14 1 -0.03 -0.02 0.12 0.12 -0.07 -0.20 -0.11 -0.09 0.07 15 16 -0.12 -0.04 0.13 0.13 -0.06 -0.01 0.12 0.09 0.00 16 8 -0.24 0.04 0.24 -0.06 -0.11 -0.26 0.13 0.08 0.15 17 8 -0.02 0.05 0.02 0.14 0.22 0.36 0.10 0.02 -0.03 18 1 -0.02 -0.02 0.05 -0.03 -0.12 -0.09 0.01 -0.11 -0.17 19 1 0.35 -0.11 -0.44 0.03 -0.04 -0.07 0.02 -0.07 -0.01 4 5 6 A A A Frequencies -- 103.6222 143.4458 205.5083 Red. masses -- 5.5770 12.5943 5.0769 Frc consts -- 0.0353 0.1527 0.1263 IR Inten -- 3.2398 6.6655 35.3491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 0.03 -0.05 0.10 0.01 -0.01 0.05 2 6 -0.10 -0.02 0.15 0.05 -0.05 0.04 0.01 0.04 0.10 3 6 -0.03 -0.07 0.11 0.10 -0.04 -0.06 0.04 0.09 -0.04 4 6 0.06 -0.06 0.09 0.10 -0.04 -0.02 -0.09 0.08 0.09 5 6 0.18 0.01 -0.08 0.11 -0.04 -0.04 -0.06 0.03 -0.02 6 6 0.18 0.07 -0.17 0.08 -0.04 0.03 0.03 -0.02 -0.11 7 1 -0.09 -0.14 0.05 0.15 -0.04 -0.22 0.21 0.13 -0.42 8 1 -0.03 0.10 -0.01 -0.03 -0.04 0.19 0.00 -0.04 0.14 9 1 -0.24 -0.03 0.29 0.04 -0.05 0.08 -0.02 0.05 0.23 10 6 -0.04 -0.13 0.06 0.12 -0.05 -0.15 0.18 0.12 -0.31 11 6 0.09 -0.10 0.12 0.06 -0.03 0.05 -0.18 0.10 0.22 12 1 0.29 0.02 -0.16 0.14 -0.04 -0.10 -0.08 0.02 -0.06 13 1 0.29 0.12 -0.35 0.08 -0.04 0.02 0.10 -0.06 -0.27 14 1 0.09 -0.16 0.11 0.09 -0.07 0.01 -0.10 0.05 0.11 15 16 -0.06 0.00 -0.06 -0.09 0.15 -0.17 0.01 -0.11 -0.04 16 8 -0.20 -0.04 -0.12 0.12 0.22 -0.09 -0.03 -0.13 0.05 17 8 0.02 0.25 0.04 -0.46 -0.24 0.47 0.05 0.01 0.06 18 1 0.06 -0.16 -0.01 0.18 -0.08 -0.17 0.16 0.08 -0.24 19 1 0.13 -0.09 0.16 0.03 -0.01 0.14 -0.20 0.11 0.29 7 8 9 A A A Frequencies -- 237.3845 278.6126 291.1982 Red. masses -- 3.8724 9.5980 13.6671 Frc consts -- 0.1286 0.4390 0.6828 IR Inten -- 16.7291 48.7545 84.3222 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.15 -0.03 0.00 0.03 -0.01 0.03 0.07 2 6 -0.12 0.00 0.17 -0.05 -0.02 0.04 0.06 0.03 -0.07 3 6 -0.10 0.00 0.14 0.03 -0.05 -0.04 0.03 0.02 -0.02 4 6 -0.08 -0.01 0.11 0.02 -0.03 0.07 -0.03 0.01 0.00 5 6 -0.12 -0.01 0.19 0.02 -0.02 0.04 0.05 0.03 -0.09 6 6 0.03 -0.01 -0.11 0.06 0.01 -0.06 -0.01 0.03 0.02 7 1 0.00 0.00 -0.14 0.09 -0.11 -0.46 0.07 0.10 0.11 8 1 0.15 -0.01 -0.35 -0.09 0.02 0.10 -0.05 0.03 0.16 9 1 -0.21 0.00 0.36 -0.12 -0.02 0.12 0.12 0.03 -0.19 10 6 -0.01 0.00 -0.06 0.08 -0.10 -0.20 0.01 0.08 0.08 11 6 0.05 -0.02 -0.15 -0.06 0.04 0.03 0.00 -0.02 0.07 12 1 -0.25 -0.01 0.42 0.04 -0.01 0.07 0.13 0.03 -0.23 13 1 0.09 0.00 -0.23 0.13 0.04 -0.19 -0.02 0.01 0.03 14 1 0.05 0.05 -0.13 0.13 0.08 -0.19 -0.12 -0.07 0.19 15 16 0.09 0.05 -0.05 -0.04 0.07 0.34 0.28 0.21 -0.02 16 8 0.03 0.02 0.01 0.01 0.14 -0.44 -0.61 -0.20 -0.02 17 8 0.01 -0.08 0.02 0.00 -0.15 -0.15 -0.03 -0.38 -0.01 18 1 0.05 -0.02 -0.11 0.02 -0.27 0.00 -0.02 0.15 0.03 19 1 0.07 -0.05 -0.29 -0.21 0.05 0.12 0.02 -0.01 0.12 10 11 12 A A A Frequencies -- 347.4066 419.0920 435.7433 Red. masses -- 2.6615 2.6672 2.5557 Frc consts -- 0.1893 0.2760 0.2859 IR Inten -- 9.1966 3.5846 5.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.04 -0.03 0.00 0.03 0.03 0.08 0.08 0.02 -0.12 3 6 -0.06 -0.01 -0.03 -0.05 0.15 0.02 -0.02 0.08 -0.04 4 6 -0.06 -0.02 -0.02 0.01 0.15 -0.06 -0.06 0.08 0.12 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.07 -0.01 0.07 6 6 -0.02 -0.01 -0.02 -0.03 -0.10 0.08 0.08 -0.05 -0.13 7 1 0.23 0.29 0.20 -0.35 -0.13 -0.19 -0.15 -0.04 -0.11 8 1 -0.04 0.00 -0.01 0.20 -0.14 -0.22 -0.24 -0.07 0.49 9 1 -0.04 -0.03 0.02 0.12 0.06 0.16 0.21 0.03 -0.22 10 6 0.03 0.24 0.03 -0.11 -0.07 -0.07 -0.09 -0.03 0.02 11 6 0.09 -0.21 0.10 0.13 -0.02 0.09 0.10 -0.01 -0.03 12 1 -0.04 0.01 0.02 -0.14 -0.01 -0.15 -0.13 -0.02 0.05 13 1 -0.01 -0.01 -0.04 -0.14 -0.16 0.24 0.25 -0.08 -0.48 14 1 0.05 -0.49 0.08 0.04 -0.29 0.12 0.11 -0.08 -0.06 15 16 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.08 -0.01 0.00 -0.02 0.02 0.01 0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.13 0.46 0.02 0.06 -0.30 -0.06 -0.10 -0.15 0.13 19 1 0.28 -0.15 0.31 0.34 0.04 0.25 0.18 0.00 -0.04 13 14 15 A A A Frequencies -- 445.5542 488.3414 557.9543 Red. masses -- 2.8143 4.7989 6.7812 Frc consts -- 0.3292 0.6743 1.2438 IR Inten -- 11.6027 0.1212 1.3878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.12 0.15 0.08 -0.25 -0.03 -0.14 2 6 0.02 0.01 -0.08 0.14 0.15 0.05 -0.11 0.33 -0.05 3 6 -0.12 -0.01 0.22 0.16 0.01 0.12 0.15 0.05 0.05 4 6 -0.10 -0.01 0.21 -0.17 -0.06 -0.07 0.16 0.01 0.07 5 6 0.08 -0.02 -0.13 -0.17 0.06 -0.08 0.02 -0.36 0.01 6 6 -0.05 0.00 0.08 -0.17 0.09 -0.10 -0.24 -0.08 -0.12 7 1 0.13 0.06 -0.30 -0.04 -0.19 -0.08 0.13 0.00 0.11 8 1 0.08 0.00 -0.19 0.19 0.01 0.15 -0.10 -0.22 -0.06 9 1 0.20 0.00 -0.42 0.07 0.12 -0.03 -0.13 0.31 0.01 10 6 0.02 0.04 -0.06 0.14 -0.15 0.07 0.14 0.00 0.09 11 6 0.00 -0.02 -0.02 -0.07 -0.20 -0.05 0.12 0.08 0.09 12 1 0.30 -0.02 -0.52 -0.07 0.08 -0.04 0.01 -0.33 0.04 13 1 -0.04 0.02 0.08 -0.18 -0.07 -0.16 -0.17 0.17 -0.06 14 1 -0.03 0.08 0.03 -0.15 -0.41 -0.01 0.14 0.09 0.08 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.03 0.02 0.02 -0.01 0.00 0.01 -0.01 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 -0.02 0.01 0.27 -0.37 0.11 0.14 -0.01 0.10 19 1 0.09 -0.07 -0.28 0.12 -0.17 0.04 0.07 0.08 0.13 16 17 18 A A A Frequencies -- 701.3739 714.0536 742.3305 Red. masses -- 1.3552 1.8075 1.1146 Frc consts -- 0.3928 0.5430 0.3619 IR Inten -- 1.0364 22.9053 5.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 -0.02 0.00 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 0.01 -0.02 3 6 0.05 0.01 -0.11 -0.08 -0.01 0.15 0.02 0.00 -0.04 4 6 -0.05 0.00 0.08 0.09 -0.01 -0.16 -0.02 0.00 0.04 5 6 0.01 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 -0.01 6 6 -0.01 0.00 0.02 0.03 0.00 -0.05 0.01 0.00 -0.01 7 1 0.25 0.06 -0.45 0.24 0.07 -0.51 -0.14 -0.04 0.28 8 1 -0.04 0.00 0.09 -0.09 0.01 0.15 -0.06 0.00 0.10 9 1 -0.20 0.01 0.41 0.07 -0.01 -0.16 -0.05 0.01 0.11 10 6 -0.02 0.00 0.06 0.00 0.02 0.01 0.00 -0.01 -0.01 11 6 0.00 -0.01 0.00 -0.03 0.02 0.05 -0.02 0.00 0.05 12 1 0.03 0.00 -0.07 -0.21 0.00 0.42 -0.05 0.00 0.10 13 1 -0.09 -0.01 0.18 -0.04 0.01 0.09 -0.05 0.00 0.12 14 1 -0.03 0.03 0.04 -0.25 0.02 0.30 -0.35 0.10 0.44 15 16 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 16 8 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.36 -0.14 0.51 -0.15 -0.12 0.27 0.13 0.07 -0.21 19 1 0.05 -0.04 -0.13 0.16 -0.02 -0.15 0.35 -0.12 -0.55 19 20 21 A A A Frequencies -- 813.4351 822.1365 854.2909 Red. masses -- 1.2768 5.3926 2.9491 Frc consts -- 0.4977 2.1475 1.2681 IR Inten -- 52.6430 4.3506 18.9040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.22 -0.21 -0.13 0.04 0.03 0.03 2 6 -0.04 0.01 0.05 -0.08 0.20 -0.06 0.06 0.14 0.04 3 6 0.04 0.00 -0.05 0.09 0.04 0.07 -0.06 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.14 -0.03 5 6 -0.03 0.02 0.06 0.03 0.22 0.00 0.11 -0.11 0.06 6 6 -0.01 -0.01 0.06 0.29 -0.10 0.13 0.05 -0.01 0.02 7 1 0.08 0.00 -0.07 -0.01 -0.05 0.01 -0.54 -0.02 0.00 8 1 0.22 -0.01 -0.47 -0.33 -0.11 -0.02 0.13 -0.06 0.03 9 1 0.12 0.01 -0.22 0.01 0.21 0.10 0.17 0.15 0.04 10 6 0.01 -0.01 0.02 0.13 -0.01 0.07 -0.10 0.10 -0.04 11 6 -0.01 0.01 0.02 -0.12 -0.09 -0.08 -0.08 -0.12 -0.01 12 1 0.13 0.01 -0.27 -0.12 0.18 0.00 0.18 -0.09 0.14 13 1 0.30 0.00 -0.52 0.21 0.02 0.29 0.09 0.11 0.04 14 1 -0.19 0.00 0.21 -0.09 -0.26 -0.14 -0.15 0.15 0.12 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.12 -0.02 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.07 -0.04 0.02 18 1 -0.12 -0.04 0.18 0.31 -0.19 0.03 -0.10 -0.18 0.15 19 1 0.15 -0.02 -0.15 -0.09 -0.06 0.08 -0.50 -0.13 0.02 22 23 24 A A A Frequencies -- 892.8376 896.8876 944.7960 Red. masses -- 4.4438 1.6101 1.5504 Frc consts -- 2.0871 0.7631 0.8154 IR Inten -- 56.5770 13.2780 6.6423 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.03 0.00 -0.07 0.04 0.02 -0.01 2 6 0.07 0.11 -0.03 0.04 -0.04 -0.11 0.03 0.10 0.03 3 6 -0.02 0.05 -0.01 -0.04 -0.01 0.08 -0.03 -0.02 0.01 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 -0.01 0.00 -0.01 5 6 0.06 -0.10 0.07 -0.04 0.00 0.07 0.02 -0.04 0.05 6 6 0.00 0.00 0.07 -0.04 0.00 0.06 0.04 -0.02 0.01 7 1 -0.04 0.09 -0.34 -0.08 -0.02 0.00 0.41 0.03 0.22 8 1 0.07 -0.06 0.09 -0.20 0.03 0.32 0.02 -0.06 0.18 9 1 -0.04 0.12 0.34 -0.32 -0.04 0.52 0.08 0.10 -0.02 10 6 -0.10 0.08 -0.03 0.02 0.01 0.00 -0.05 -0.11 -0.06 11 6 -0.06 -0.10 -0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 0.25 -0.08 -0.10 0.22 0.00 -0.41 0.10 -0.04 -0.12 13 1 0.21 0.10 -0.26 0.17 0.01 -0.33 0.01 0.02 0.10 14 1 0.09 -0.09 -0.20 -0.09 -0.04 0.09 -0.18 -0.36 0.01 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.01 -0.02 0.05 0.00 -0.01 0.02 0.00 17 8 -0.19 0.10 -0.05 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 0.13 0.09 -0.28 0.14 -0.07 -0.05 -0.43 0.43 -0.08 19 1 0.07 -0.17 -0.31 0.03 0.05 0.10 0.23 0.10 0.18 25 26 27 A A A Frequencies -- 955.2486 961.9007 984.8007 Red. masses -- 1.5460 1.5092 1.6768 Frc consts -- 0.8312 0.8227 0.9582 IR Inten -- 3.0588 1.0333 2.9464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.04 -0.01 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.11 7 1 0.29 0.02 0.14 -0.02 0.00 0.00 -0.06 -0.01 0.03 8 1 0.09 -0.12 0.00 0.17 0.04 -0.34 -0.31 0.02 0.56 9 1 -0.03 0.08 0.21 -0.20 -0.01 0.33 0.19 -0.01 -0.37 10 6 -0.03 -0.07 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.06 -0.07 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.20 0.06 0.14 -0.25 -0.03 0.55 -0.14 0.00 0.28 13 1 0.08 -0.15 -0.26 0.19 0.06 -0.29 0.23 0.02 -0.43 14 1 0.23 0.47 -0.02 -0.08 -0.29 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.23 0.28 -0.09 0.05 0.00 -0.06 -0.02 -0.06 0.08 19 1 -0.36 -0.14 -0.22 0.18 0.09 0.16 0.04 0.01 0.02 28 29 30 A A A Frequencies -- 1031.3695 1066.1049 1106.0646 Red. masses -- 1.3554 1.2928 1.8003 Frc consts -- 0.8495 0.8658 1.2977 IR Inten -- 123.0325 18.1301 3.7967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.05 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.14 0.05 7 1 -0.33 -0.09 0.54 0.06 0.01 -0.05 -0.05 0.00 -0.04 8 1 0.00 0.02 -0.04 0.00 0.00 0.00 -0.06 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.00 0.00 0.01 -0.53 -0.05 -0.29 10 6 0.08 0.01 -0.10 -0.01 -0.01 0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.01 0.08 -0.01 -0.08 0.01 -0.01 0.01 12 1 -0.03 0.01 0.00 -0.03 0.01 0.02 -0.49 -0.16 -0.28 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.03 -0.34 0.02 14 1 -0.01 0.00 0.02 -0.47 0.16 0.57 0.02 0.05 0.01 15 16 0.02 0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.05 0.02 -0.02 -0.05 0.03 -0.02 -0.01 0.00 0.00 18 1 -0.43 -0.18 0.58 0.05 0.03 -0.08 0.05 -0.03 -0.01 19 1 -0.01 0.02 0.04 -0.38 0.10 0.48 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.1242 1188.2060 1194.6734 Red. masses -- 1.3553 12.7645 1.0584 Frc consts -- 1.0877 10.6179 0.8900 IR Inten -- 11.3077 268.3280 1.8364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 3 6 0.03 0.08 0.02 -0.01 -0.01 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 -0.01 -0.03 -0.03 0.02 -0.03 0.01 5 6 0.01 -0.07 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.00 0.08 -0.01 0.00 -0.20 0.02 0.01 0.01 8 1 -0.32 0.47 -0.17 0.09 -0.14 0.05 -0.34 0.49 -0.18 9 1 0.29 0.01 0.15 -0.07 -0.01 -0.05 0.24 0.07 0.13 10 6 0.01 -0.05 0.00 0.00 -0.01 0.04 -0.01 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.08 -0.01 0.00 0.00 12 1 -0.28 -0.12 -0.16 0.14 0.05 0.08 0.27 0.04 0.15 13 1 0.15 0.53 0.08 -0.02 -0.09 -0.01 -0.16 -0.63 -0.09 14 1 0.02 0.05 0.00 0.25 -0.10 -0.29 -0.01 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.31 -0.27 0.06 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.31 0.03 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 -0.49 0.22 -0.15 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 0.09 0.10 -0.18 -0.02 0.03 -0.01 19 1 -0.17 -0.07 -0.08 0.18 0.00 -0.20 0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1271.6451 1306.7169 1321.9522 Red. masses -- 1.3272 1.1523 1.1963 Frc consts -- 1.2645 1.1593 1.2317 IR Inten -- 1.1973 25.5943 24.7241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.01 0.02 0.01 2 6 -0.01 0.03 0.00 -0.03 -0.02 -0.02 0.02 0.04 0.01 3 6 -0.05 -0.10 -0.03 -0.04 0.03 -0.02 -0.04 -0.05 -0.02 4 6 0.06 -0.07 0.04 -0.02 0.05 -0.02 -0.05 -0.02 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.07 0.01 -0.02 0.56 0.14 0.36 0.15 0.05 0.11 8 1 0.05 -0.04 0.02 0.14 -0.17 0.07 -0.06 0.12 -0.03 9 1 0.60 0.17 0.32 0.07 0.01 0.04 0.08 0.05 0.04 10 6 0.00 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.01 12 1 -0.57 -0.08 -0.31 0.08 -0.01 0.04 0.22 0.04 0.12 13 1 -0.03 -0.07 -0.02 -0.04 -0.18 -0.02 0.08 0.20 0.04 14 1 -0.01 -0.08 -0.01 -0.03 -0.14 -0.01 0.13 0.59 0.00 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 0.09 -0.12 0.02 0.30 -0.50 0.10 0.13 -0.21 0.03 19 1 0.11 0.04 0.04 -0.18 -0.04 -0.12 0.50 0.11 0.33 37 38 39 A A A Frequencies -- 1359.6338 1382.8456 1446.8889 Red. masses -- 1.8816 1.9397 6.5482 Frc consts -- 2.0494 2.1854 8.0768 IR Inten -- 7.0375 11.2380 11.9140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 0.00 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.05 -0.06 -0.01 -0.03 -0.17 -0.15 -0.09 3 6 0.05 0.09 0.03 -0.04 -0.09 -0.01 0.12 0.35 0.06 4 6 -0.07 0.06 -0.05 -0.07 0.08 -0.03 0.24 -0.30 0.13 5 6 0.09 -0.06 0.05 -0.05 -0.02 -0.03 -0.21 0.08 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.05 -0.18 0.03 7 1 -0.13 -0.07 -0.10 -0.25 -0.10 -0.16 0.23 0.09 0.11 8 1 0.26 -0.37 0.14 0.14 -0.11 0.08 0.27 -0.25 0.14 9 1 0.20 0.00 0.10 0.45 0.12 0.24 0.06 -0.03 0.04 10 6 0.05 -0.04 0.02 0.07 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.05 -0.07 -0.02 0.06 0.04 0.03 -0.05 0.01 -0.02 12 1 -0.15 -0.09 -0.08 0.48 0.08 0.25 0.02 0.05 0.01 13 1 -0.09 -0.42 -0.05 0.10 0.14 0.05 0.16 0.39 0.09 14 1 0.07 0.44 -0.01 0.00 -0.19 0.01 -0.03 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 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 -0.13 0.25 -0.03 -0.05 0.18 -0.03 -0.05 0.04 -0.01 19 1 0.27 0.02 0.20 -0.28 -0.02 -0.17 0.23 0.02 0.10 40 41 42 A A A Frequencies -- 1581.0949 1658.0150 1667.9159 Red. masses -- 8.6429 9.7132 9.7746 Frc consts -- 12.7299 15.7322 16.0213 IR Inten -- 122.3749 57.7126 56.7244 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.06 -0.13 0.13 -0.07 -0.30 0.21 -0.16 2 6 -0.16 0.04 -0.08 0.20 -0.05 0.10 0.24 -0.13 0.13 3 6 0.25 -0.24 0.11 -0.30 0.09 -0.14 0.42 -0.14 0.18 4 6 0.31 0.40 0.13 0.31 0.22 0.14 -0.10 -0.02 -0.05 5 6 -0.16 -0.08 -0.08 0.19 0.21 0.10 0.19 0.17 0.10 6 6 0.06 0.06 0.03 -0.21 -0.30 -0.11 -0.12 -0.24 -0.07 7 1 -0.12 0.09 0.03 0.00 -0.12 -0.02 0.00 0.18 0.04 8 1 0.08 -0.01 0.04 -0.14 0.09 -0.07 -0.14 -0.07 -0.08 9 1 0.18 0.09 0.08 -0.06 -0.10 -0.03 0.13 -0.12 0.06 10 6 -0.16 0.13 -0.11 0.21 -0.10 0.10 -0.33 0.13 -0.16 11 6 -0.19 -0.27 -0.14 -0.24 -0.22 -0.11 0.05 0.04 0.02 12 1 0.22 0.01 0.10 0.05 0.16 0.01 -0.01 0.12 -0.01 13 1 0.07 0.10 0.03 -0.14 0.03 -0.08 -0.12 -0.12 -0.06 14 1 -0.25 0.08 0.03 -0.17 0.07 -0.09 0.02 -0.01 0.02 15 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.05 0.05 0.03 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 0.01 0.00 0.00 18 1 -0.11 -0.15 0.11 0.10 0.10 0.02 -0.17 -0.14 -0.07 19 1 -0.06 -0.19 0.04 0.07 -0.14 0.07 -0.05 0.02 -0.02 43 44 45 A A A Frequencies -- 1736.6936 2708.0400 2715.8985 Red. masses -- 9.6217 1.0961 1.0945 Frc consts -- 17.0982 4.7360 4.7565 IR Inten -- 47.8033 37.4415 54.6919 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.16 0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 0.09 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.23 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.26 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.55 -0.02 8 1 0.00 0.27 0.00 0.00 0.00 0.00 0.02 0.01 0.01 9 1 0.05 0.19 0.02 0.00 0.01 0.00 0.01 -0.06 0.01 10 6 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.06 -0.05 0.00 0.00 0.00 12 1 -0.10 0.14 -0.05 -0.01 0.05 0.00 0.00 -0.01 0.00 13 1 -0.07 0.25 -0.04 0.01 0.00 0.01 -0.01 0.00 0.00 14 1 0.01 0.01 -0.01 0.58 -0.11 0.52 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 0.00 -0.01 0.00 0.52 0.38 0.50 19 1 -0.01 0.02 -0.01 0.01 -0.60 0.12 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 2744.5294 2747.5175 2757.1646 Red. masses -- 1.0704 1.0697 1.0723 Frc consts -- 4.7502 4.7576 4.8029 IR Inten -- 64.7315 45.3315 78.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.07 0.00 8 1 -0.34 -0.30 -0.18 0.47 0.42 0.24 0.26 0.23 0.14 9 1 -0.06 0.35 -0.03 0.07 -0.38 0.04 -0.14 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.10 0.69 -0.06 -0.09 0.61 -0.05 -0.02 0.11 -0.01 13 1 0.31 -0.10 0.17 0.05 -0.02 0.03 -0.40 0.13 -0.21 14 1 -0.03 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.05 0.06 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.1217 2766.4263 2780.3278 Red. masses -- 1.0560 1.0757 1.0540 Frc consts -- 4.7431 4.8505 4.8006 IR Inten -- 215.7354 180.2201 132.2679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.02 0.08 0.00 0.03 -0.15 0.00 -0.18 0.77 0.00 8 1 0.13 0.12 0.07 0.24 0.21 0.12 0.06 0.05 0.03 9 1 -0.03 0.17 -0.02 -0.05 0.27 -0.03 -0.02 0.12 -0.01 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.02 0.01 0.02 0.00 0.00 0.01 0.00 12 1 0.00 -0.03 0.00 0.04 -0.30 0.03 0.01 -0.05 0.00 13 1 0.17 -0.06 0.09 0.65 -0.22 0.34 0.06 -0.02 0.03 14 1 0.42 -0.12 0.38 -0.12 0.04 -0.11 -0.07 0.02 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.03 0.07 0.06 0.07 -0.33 -0.29 -0.34 19 1 -0.05 0.71 -0.18 0.02 -0.22 0.05 0.01 -0.13 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 910.370592620.788953047.14055 X 0.99980 0.00219 0.01990 Y -0.00227 0.99999 0.00381 Z -0.01989 -0.00386 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09514 0.03305 0.02842 Rotational constants (GHZ): 1.98242 0.68863 0.59227 1 imaginary frequencies ignored. Zero-point vibrational energy 346085.8 (Joules/Mol) 82.71649 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.98 129.18 149.09 206.39 295.68 (Kelvin) 341.54 400.86 418.97 499.84 602.98 626.94 641.05 702.61 802.77 1009.12 1027.36 1068.05 1170.35 1182.87 1229.13 1284.59 1290.42 1359.35 1374.39 1383.96 1416.91 1483.91 1533.89 1591.38 1679.23 1709.56 1718.87 1829.61 1880.07 1901.99 1956.21 1989.60 2081.75 2274.84 2385.51 2399.76 2498.71 3896.26 3907.57 3948.76 3953.06 3966.94 3972.63 3980.27 4000.27 Zero-point correction= 0.131817 (Hartree/Particle) Thermal correction to Energy= 0.142156 Thermal correction to Enthalpy= 0.143100 Thermal correction to Gibbs Free Energy= 0.095483 Sum of electronic and zero-point Energies= 0.128652 Sum of electronic and thermal Energies= 0.138991 Sum of electronic and thermal Enthalpies= 0.139936 Sum of electronic and thermal Free Energies= 0.092318 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.204 38.346 100.220 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.365 Vibrational 87.427 32.384 28.591 Vibration 1 0.597 1.971 4.290 Vibration 2 0.602 1.956 3.665 Vibration 3 0.605 1.946 3.385 Vibration 4 0.616 1.910 2.757 Vibration 5 0.640 1.832 2.083 Vibration 6 0.656 1.783 1.822 Vibration 7 0.679 1.713 1.542 Vibration 8 0.687 1.690 1.467 Vibration 9 0.725 1.581 1.178 Vibration 10 0.782 1.429 0.895 Vibration 11 0.796 1.392 0.840 Vibration 12 0.805 1.371 0.809 Vibration 13 0.844 1.276 0.688 Vibration 14 0.913 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.120539D-43 -43.918872 -101.126941 Total V=0 0.516014D+17 16.712661 38.482325 Vib (Bot) 0.145880D-57 -57.836004 -133.172321 Vib (Bot) 1 0.315949D+01 0.499617 1.150411 Vib (Bot) 2 0.229014D+01 0.359862 0.828613 Vib (Bot) 3 0.197913D+01 0.296474 0.682656 Vib (Bot) 4 0.141618D+01 0.151117 0.347961 Vib (Bot) 5 0.968187D+00 -0.014041 -0.032330 Vib (Bot) 6 0.826985D+00 -0.082502 -0.189969 Vib (Bot) 7 0.690573D+00 -0.160791 -0.370234 Vib (Bot) 8 0.656282D+00 -0.182909 -0.421164 Vib (Bot) 9 0.531968D+00 -0.274114 -0.631171 Vib (Bot) 10 0.419266D+00 -0.377510 -0.869249 Vib (Bot) 11 0.398068D+00 -0.400043 -0.921133 Vib (Bot) 12 0.386271D+00 -0.413108 -0.951217 Vib (Bot) 13 0.340020D+00 -0.468496 -1.078751 Vib (Bot) 14 0.279112D+00 -0.554221 -1.276141 Vib (V=0) 0.624495D+03 2.795529 6.436944 Vib (V=0) 1 0.369881D+01 0.568062 1.308011 Vib (V=0) 2 0.284409D+01 0.453943 1.045242 Vib (V=0) 3 0.254131D+01 0.405058 0.932680 Vib (V=0) 4 0.200185D+01 0.301432 0.694072 Vib (V=0) 5 0.158967D+01 0.201308 0.463528 Vib (V=0) 6 0.146639D+01 0.166249 0.382802 Vib (V=0) 7 0.135258D+01 0.131163 0.302013 Vib (V=0) 8 0.132505D+01 0.122232 0.281450 Vib (V=0) 9 0.123006D+01 0.089927 0.207064 Vib (V=0) 10 0.115252D+01 0.061649 0.141952 Vib (V=0) 11 0.113911D+01 0.056565 0.130245 Vib (V=0) 12 0.113183D+01 0.053780 0.123833 Vib (V=0) 13 0.110466D+01 0.043229 0.099537 Vib (V=0) 14 0.107263D+01 0.030449 0.070112 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.965201D+06 5.984618 13.780092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000110 -0.000013914 -0.000002144 2 6 -0.000004073 0.000015948 -0.000007568 3 6 0.000035755 -0.000007536 0.000003072 4 6 0.000019511 0.000015049 0.000005449 5 6 0.000017801 -0.000017734 -0.000005588 6 6 -0.000007092 0.000014792 0.000003785 7 1 0.000003611 0.000006306 -0.000003526 8 1 0.000000296 0.000000213 0.000004054 9 1 -0.000001913 -0.000006179 -0.000000216 10 6 0.001416634 0.001317616 -0.002174725 11 6 -0.002208123 0.000773322 0.003036988 12 1 -0.000007003 0.000007932 0.000008113 13 1 0.000004477 0.000000499 -0.000004466 14 1 0.000014079 0.000007442 0.000000285 15 16 -0.001459280 -0.001280242 0.002204821 16 8 0.002168740 -0.000818659 -0.003066872 17 8 -0.000003991 0.000002821 0.000001608 18 1 -0.000001931 -0.000004353 -0.000007144 19 1 0.000012390 -0.000013323 0.000004075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066872 RMS 0.000904017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003639576 RMS 0.000501315 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00521 0.00694 0.00863 0.01092 0.01728 Eigenvalues --- 0.01935 0.02182 0.02285 0.02417 0.02635 Eigenvalues --- 0.02983 0.03064 0.03591 0.04045 0.04606 Eigenvalues --- 0.06344 0.06670 0.08042 0.08656 0.10308 Eigenvalues --- 0.10642 0.10944 0.11110 0.11172 0.11241 Eigenvalues --- 0.13930 0.14794 0.14977 0.16442 0.18739 Eigenvalues --- 0.23210 0.26183 0.26258 0.26536 0.26663 Eigenvalues --- 0.27448 0.27648 0.27872 0.28056 0.36116 Eigenvalues --- 0.40222 0.40762 0.44650 0.45691 0.52262 Eigenvalues --- 0.64238 0.66777 0.68889 0.720741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 65.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025528 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55745 0.00001 0.00000 -0.00001 -0.00001 2.55744 R2 2.73774 0.00003 0.00000 0.00003 0.00003 2.73777 R3 2.05971 0.00000 0.00000 -0.00001 -0.00001 2.05970 R4 2.76536 0.00000 0.00000 0.00002 0.00002 2.76538 R5 2.05803 0.00001 0.00000 0.00003 0.00003 2.05806 R6 2.76078 -0.00011 0.00000 0.00002 0.00002 2.76080 R7 2.58232 0.00000 0.00000 -0.00007 -0.00007 2.58225 R8 2.75569 -0.00003 0.00000 -0.00001 -0.00001 2.75567 R9 2.59218 -0.00015 0.00000 -0.00009 -0.00009 2.59209 R10 2.55860 0.00001 0.00000 -0.00001 -0.00001 2.55859 R11 2.06081 0.00001 0.00000 0.00004 0.00004 2.06085 R12 2.05492 0.00000 0.00000 -0.00002 -0.00002 2.05490 R13 2.04232 -0.00001 0.00000 -0.00001 -0.00001 2.04231 R14 4.65390 -0.00271 0.00000 0.00000 0.00000 4.65390 R15 2.04498 -0.00001 0.00000 -0.00003 -0.00003 2.04495 R16 2.04936 0.00001 0.00000 0.00005 0.00005 2.04941 R17 3.80849 0.00364 0.00000 0.00000 0.00000 3.80849 R18 2.04891 -0.00001 0.00000 -0.00005 -0.00005 2.04886 R19 2.74161 -0.00002 0.00000 -0.00009 -0.00009 2.74152 R20 2.69026 0.00000 0.00000 -0.00001 -0.00001 2.69025 A1 2.10890 0.00000 0.00000 -0.00001 -0.00001 2.10888 A2 2.12175 0.00000 0.00000 0.00001 0.00001 2.12176 A3 2.05254 0.00000 0.00000 0.00001 0.00001 2.05254 A4 2.12320 -0.00002 0.00000 0.00005 0.00005 2.12326 A5 2.11941 0.00001 0.00000 -0.00004 -0.00004 2.11936 A6 2.04041 0.00001 0.00000 -0.00001 -0.00001 2.04040 A7 2.04891 0.00001 0.00000 -0.00005 -0.00005 2.04886 A8 2.10224 0.00012 0.00000 0.00003 0.00003 2.10227 A9 2.12627 -0.00013 0.00000 0.00002 0.00002 2.12629 A10 2.06270 0.00006 0.00000 0.00001 0.00001 2.06271 A11 2.10916 -0.00029 0.00000 0.00001 0.00001 2.10917 A12 2.10328 0.00022 0.00000 -0.00003 -0.00003 2.10324 A13 2.12457 -0.00004 0.00000 0.00005 0.00005 2.12462 A14 2.04166 0.00002 0.00000 0.00000 0.00000 2.04166 A15 2.11689 0.00002 0.00000 -0.00005 -0.00005 2.11684 A16 2.09763 -0.00001 0.00000 -0.00003 -0.00003 2.09759 A17 2.05789 0.00000 0.00000 0.00002 0.00002 2.05791 A18 2.12767 0.00000 0.00000 0.00002 0.00002 2.12768 A19 2.13357 0.00000 0.00000 0.00005 0.00005 2.13362 A20 2.15836 0.00000 0.00000 0.00007 0.00007 2.15843 A21 1.95281 0.00000 0.00000 -0.00003 -0.00003 1.95277 A22 2.15966 -0.00002 0.00000 0.00012 0.00012 2.15978 A23 1.69533 -0.00048 0.00000 0.00004 0.00004 1.69537 A24 2.12942 0.00007 0.00000 0.00011 0.00011 2.12954 A25 1.46997 0.00001 0.00000 -0.00014 -0.00014 1.46983 A26 1.97929 -0.00002 0.00000 -0.00022 -0.00022 1.97907 A27 1.70104 0.00037 0.00000 -0.00002 -0.00002 1.70102 A28 2.26975 0.00000 0.00000 0.00000 0.00000 2.26975 A29 2.15371 -0.00063 0.00000 -0.00016 -0.00016 2.15355 D1 0.01858 0.00002 0.00000 0.00000 0.00000 0.01858 D2 3.14008 0.00004 0.00000 -0.00006 -0.00006 3.14002 D3 -3.12356 0.00000 0.00000 0.00009 0.00009 -3.12346 D4 -0.00205 0.00002 0.00000 0.00003 0.00003 -0.00202 D5 -0.00591 -0.00002 0.00000 -0.00002 -0.00002 -0.00594 D6 3.13501 -0.00002 0.00000 -0.00007 -0.00007 3.13494 D7 3.13620 0.00001 0.00000 -0.00012 -0.00012 3.13608 D8 -0.00607 0.00000 0.00000 -0.00016 -0.00016 -0.00623 D9 -0.00525 0.00001 0.00000 -0.00012 -0.00012 -0.00537 D10 -3.03372 0.00009 0.00000 -0.00011 -0.00011 -3.03383 D11 -3.12763 -0.00001 0.00000 -0.00006 -0.00006 -3.12768 D12 0.12710 0.00007 0.00000 -0.00005 -0.00005 0.12705 D13 -0.01950 -0.00005 0.00000 0.00025 0.00025 -0.01925 D14 -3.02577 -0.00001 0.00000 0.00035 0.00035 -3.02542 D15 3.00730 -0.00012 0.00000 0.00025 0.00025 3.00755 D16 0.00103 -0.00007 0.00000 0.00035 0.00035 0.00138 D17 -0.00728 -0.00003 0.00000 0.00006 0.00006 -0.00722 D18 -2.83042 -0.00004 0.00000 -0.00026 -0.00026 -2.83069 D19 -3.03063 0.00004 0.00000 0.00007 0.00007 -3.03056 D20 0.42941 0.00003 0.00000 -0.00025 -0.00025 0.42916 D21 0.03265 0.00006 0.00000 -0.00028 -0.00028 0.03237 D22 -3.12073 0.00004 0.00000 -0.00041 -0.00041 -3.12114 D23 3.03939 -0.00002 0.00000 -0.00038 -0.00038 3.03901 D24 -0.11398 -0.00005 0.00000 -0.00051 -0.00051 -0.11449 D25 -0.41594 -0.00002 0.00000 0.00005 0.00005 -0.41589 D26 1.11647 -0.00033 0.00000 -0.00009 -0.00009 1.11639 D27 2.92201 -0.00019 0.00000 -0.00005 -0.00005 2.92196 D28 2.86412 0.00004 0.00000 0.00015 0.00015 2.86427 D29 -1.88666 -0.00027 0.00000 0.00001 0.00001 -1.88664 D30 -0.08112 -0.00013 0.00000 0.00005 0.00005 -0.08107 D31 -0.02022 -0.00002 0.00000 0.00017 0.00017 -0.02005 D32 3.12208 -0.00002 0.00000 0.00022 0.00022 3.12229 D33 3.13366 0.00000 0.00000 0.00031 0.00031 3.13397 D34 -0.00723 0.00001 0.00000 0.00035 0.00035 -0.00687 D35 -0.97929 0.00003 0.00000 0.00016 0.00016 -0.97913 D36 1.17380 0.00003 0.00000 0.00027 0.00027 1.17407 D37 -3.13859 -0.00002 0.00000 0.00004 0.00004 -3.13855 D38 -1.81303 0.00000 0.00000 -0.00015 -0.00015 -1.81318 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-2.293743D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4487 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4634 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4609 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.3665 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3717 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0874 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4627 -DE/DX = -0.0027 ! ! R15 R(10,18) 1.0822 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,16) 2.0154 -DE/DX = 0.0036 ! ! R18 R(11,19) 1.0842 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4508 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4236 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8309 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5674 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6506 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.433 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.907 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.3939 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4494 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.8261 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.1839 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 120.846 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 120.5089 -DE/DX = 0.0002 ! ! A13 A(4,5,6) 121.7289 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9785 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.289 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1851 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9084 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9064 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2446 -DE/DX = 0.0 ! ! A20 A(3,10,18) 123.665 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.8876 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.7393 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.1353 -DE/DX = -0.0005 ! ! A24 A(4,11,19) 122.007 -DE/DX = 0.0001 ! ! A25 A(14,11,16) 84.2232 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.405 -DE/DX = 0.0 ! ! A27 A(16,11,19) 97.4622 -DE/DX = 0.0004 ! ! A28 A(16,15,17) 130.047 -DE/DX = 0.0 ! ! A29 A(11,16,15) 123.3986 -DE/DX = -0.0006 ! ! D1 D(6,1,2,3) 1.0644 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9134 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9666 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1175 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3387 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6226 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6911 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3476 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.301 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.8191 -DE/DX = 0.0001 ! ! D11 D(9,2,3,4) -179.1997 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.2821 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.1171 -DE/DX = -0.0001 ! ! D14 D(2,3,4,11) -173.3637 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.3058 -DE/DX = -0.0001 ! ! D16 D(10,3,4,11) 0.0593 -DE/DX = -0.0001 ! ! D17 D(2,3,10,7) -0.417 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -162.1713 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -173.6422 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 24.6034 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.8707 -DE/DX = 0.0001 ! ! D22 D(3,4,5,12) -178.8045 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1444 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5308 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -23.8317 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 63.9691 -DE/DX = -0.0003 ! ! D27 D(3,4,11,19) 167.4188 -DE/DX = -0.0002 ! ! D28 D(5,4,11,14) 164.1018 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -108.0974 -DE/DX = -0.0003 ! ! D30 D(5,4,11,19) -4.6476 -DE/DX = -0.0001 ! ! D31 D(4,5,6,1) -1.1585 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8818 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.5457 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.414 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.1091 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 67.2539 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) -179.828 -DE/DX = 0.0 ! ! 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EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 12:51:57 2017.