Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10660. 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 24-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Produ ct_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.17169 -1.36149 1.33578 C -0.54159 -0.12752 1.71613 H -0.27792 -2.26101 1.92394 H -1.00282 0.1222 2.66468 C 0.40189 -1.45731 -0.05526 H 0.67666 -2.48078 -0.37843 C -0.33465 0.95998 0.71311 H -0.65631 1.95391 1.07181 C 1.52678 -0.42826 -0.18548 C 1.07066 0.93994 0.17003 C 2.75961 -0.7616 -0.56708 C 1.79892 2.05 0.02138 H 2.80412 2.05387 -0.37573 H 1.45014 3.0357 0.29086 H 3.57063 -0.05161 -0.6569 H 3.05207 -1.77148 -0.81999 S -1.5294 0.43551 -1.25132 O -2.89401 0.2742 -0.76862 O -0.77183 -1.063 -1.49634 Add virtual bond connecting atoms O19 and C5 Dist= 3.59D+00. The following ModRedundant input section has been read: B 7 17 F B 5 19 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 estimate D2E/DX2 ! ! R2 R(1,3) 1.08 estimate D2E/DX2 ! ! R3 R(1,5) 1.5077 estimate D2E/DX2 ! ! R4 R(2,4) 1.0839 estimate D2E/DX2 ! ! R5 R(2,7) 1.4938 estimate D2E/DX2 ! ! R6 R(5,6) 1.1079 estimate D2E/DX2 ! ! R7 R(5,9) 1.5301 estimate D2E/DX2 ! ! R8 R(5,19) 1.9 Frozen ! ! R9 R(7,8) 1.1046 estimate D2E/DX2 ! ! R10 R(7,10) 1.5067 estimate D2E/DX2 ! ! R11 R(7,17) 2.3583 Frozen ! ! R12 R(9,10) 1.4854 estimate D2E/DX2 ! ! R13 R(9,11) 1.3329 estimate D2E/DX2 ! ! R14 R(10,12) 1.3359 estimate D2E/DX2 ! ! R15 R(11,15) 1.0816 estimate D2E/DX2 ! ! R16 R(11,16) 1.0814 estimate D2E/DX2 ! ! R17 R(12,13) 1.0808 estimate D2E/DX2 ! ! R18 R(12,14) 1.0798 estimate D2E/DX2 ! ! R19 R(17,18) 1.4564 estimate D2E/DX2 ! ! R20 R(17,19) 1.6969 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.7237 estimate D2E/DX2 ! ! A2 A(2,1,5) 115.1131 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.1401 estimate D2E/DX2 ! ! A4 A(1,2,4) 125.215 estimate D2E/DX2 ! ! A5 A(1,2,7) 116.1366 estimate D2E/DX2 ! ! A6 A(4,2,7) 118.6088 estimate D2E/DX2 ! ! A7 A(1,5,6) 114.973 estimate D2E/DX2 ! ! A8 A(1,5,9) 108.3884 estimate D2E/DX2 ! ! A9 A(1,5,19) 116.8458 estimate D2E/DX2 ! ! A10 A(6,5,9) 114.4644 estimate D2E/DX2 ! ! A11 A(6,5,19) 97.1045 estimate D2E/DX2 ! ! A12 A(9,5,19) 104.4792 estimate D2E/DX2 ! ! A13 A(2,7,8) 113.3716 estimate D2E/DX2 ! ! A14 A(2,7,10) 111.1947 estimate D2E/DX2 ! ! A15 A(8,7,10) 113.6177 estimate D2E/DX2 ! ! A16 A(5,9,10) 111.9227 estimate D2E/DX2 ! ! A17 A(5,9,11) 122.4217 estimate D2E/DX2 ! ! A18 A(10,9,11) 125.6541 estimate D2E/DX2 ! ! A19 A(7,10,9) 112.6382 estimate D2E/DX2 ! ! A20 A(7,10,12) 122.5135 estimate D2E/DX2 ! ! A21 A(9,10,12) 124.8443 estimate D2E/DX2 ! ! A22 A(9,11,15) 123.583 estimate D2E/DX2 ! ! A23 A(9,11,16) 123.4128 estimate D2E/DX2 ! ! A24 A(15,11,16) 113.0042 estimate D2E/DX2 ! ! A25 A(10,12,13) 123.4264 estimate D2E/DX2 ! ! A26 A(10,12,14) 123.6897 estimate D2E/DX2 ! ! A27 A(13,12,14) 112.8826 estimate D2E/DX2 ! ! A28 A(18,17,19) 111.6138 estimate D2E/DX2 ! ! A29 A(5,19,17) 110.4596 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.4575 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -178.1282 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 177.772 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 0.1012 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -178.1637 estimate D2E/DX2 ! ! D6 D(2,1,5,9) 52.3239 estimate D2E/DX2 ! ! D7 D(2,1,5,19) -65.2936 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 0.1906 estimate D2E/DX2 ! ! D9 D(3,1,5,9) -129.3218 estimate D2E/DX2 ! ! D10 D(3,1,5,19) 113.0607 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 179.8514 estimate D2E/DX2 ! ! D12 D(1,2,7,10) -50.6782 estimate D2E/DX2 ! ! D13 D(4,2,7,8) 2.019 estimate D2E/DX2 ! ! D14 D(4,2,7,10) 131.4894 estimate D2E/DX2 ! ! D15 D(1,5,9,10) -54.2801 estimate D2E/DX2 ! ! D16 D(1,5,9,11) 125.2907 estimate D2E/DX2 ! ! D17 D(6,5,9,10) 175.925 estimate D2E/DX2 ! ! D18 D(6,5,9,11) -4.5042 estimate D2E/DX2 ! ! D19 D(19,5,9,10) 70.984 estimate D2E/DX2 ! ! D20 D(19,5,9,11) -109.4453 estimate D2E/DX2 ! ! D21 D(1,5,19,17) 51.7929 estimate D2E/DX2 ! ! D22 D(6,5,19,17) 174.472 estimate D2E/DX2 ! ! D23 D(9,5,19,17) -67.9337 estimate D2E/DX2 ! ! D24 D(2,7,10,9) 45.1886 estimate D2E/DX2 ! ! D25 D(2,7,10,12) -135.5044 estimate D2E/DX2 ! ! D26 D(8,7,10,9) 174.5287 estimate D2E/DX2 ! ! D27 D(8,7,10,12) -6.1642 estimate D2E/DX2 ! ! D28 D(5,9,10,7) 6.2538 estimate D2E/DX2 ! ! D29 D(5,9,10,12) -173.0342 estimate D2E/DX2 ! ! D30 D(11,9,10,7) -173.3003 estimate D2E/DX2 ! ! D31 D(11,9,10,12) 7.4117 estimate D2E/DX2 ! ! D32 D(5,9,11,15) -179.4365 estimate D2E/DX2 ! ! D33 D(5,9,11,16) 0.6193 estimate D2E/DX2 ! ! D34 D(10,9,11,15) 0.0735 estimate D2E/DX2 ! ! D35 D(10,9,11,16) -179.8708 estimate D2E/DX2 ! ! D36 D(7,10,12,13) -179.3629 estimate D2E/DX2 ! ! D37 D(7,10,12,14) 1.0926 estimate D2E/DX2 ! ! D38 D(9,10,12,13) -0.1422 estimate D2E/DX2 ! ! D39 D(9,10,12,14) -179.6867 estimate D2E/DX2 ! ! D40 D(18,17,19,5) -101.6369 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171685 -1.361489 1.335784 2 6 0 -0.541593 -0.127520 1.716129 3 1 0 -0.277923 -2.261012 1.923936 4 1 0 -1.002819 0.122199 2.664683 5 6 0 0.401889 -1.457308 -0.055256 6 1 0 0.676657 -2.480780 -0.378432 7 6 0 -0.334647 0.959979 0.713106 8 1 0 -0.656312 1.953911 1.071806 9 6 0 1.526775 -0.428258 -0.185480 10 6 0 1.070663 0.939941 0.170030 11 6 0 2.759610 -0.761600 -0.567076 12 6 0 1.798920 2.049997 0.021381 13 1 0 2.804118 2.053872 -0.375728 14 1 0 1.450144 3.035698 0.290857 15 1 0 3.570629 -0.051614 -0.656903 16 1 0 3.052074 -1.771483 -0.819993 17 16 0 -1.529397 0.435506 -1.251322 18 8 0 -2.894015 0.274201 -0.768624 19 8 0 -0.771830 -1.063000 -1.496342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343195 0.000000 3 H 1.079977 2.159744 0.000000 4 H 2.158260 1.083902 2.598822 0.000000 5 C 1.507700 2.407550 2.241715 3.444723 0.000000 6 H 2.216085 3.377744 2.502083 4.342429 1.107897 7 C 2.409045 1.493833 3.441527 2.226428 2.641239 8 H 3.361015 2.181895 4.316814 2.452039 3.745193 9 C 2.463723 2.825722 3.326493 3.850361 1.530121 10 C 2.863388 2.475735 3.891140 3.345344 2.498963 11 C 3.545876 4.063622 4.204757 5.037980 2.510940 12 C 4.153213 3.618253 5.149543 4.307342 3.776077 13 H 4.842455 4.508672 5.779763 5.241014 4.266356 14 H 4.801818 4.000546 5.805885 4.487823 4.626633 15 H 4.437509 4.748412 5.133568 5.655048 3.518362 16 H 3.899755 4.695633 4.342541 5.671962 2.776150 17 S 3.430115 3.177817 4.349674 3.963653 2.956888 18 O 3.809868 3.445180 4.530025 3.922668 3.790778 19 O 2.910362 3.353819 3.657524 4.332688 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.748735 0.000000 8 H 4.852472 1.104552 0.000000 9 C 2.229973 2.489890 3.467184 0.000000 10 C 3.486744 1.506728 2.196310 1.485394 0.000000 11 C 2.707371 3.765253 4.661379 1.332897 2.508208 12 C 4.684791 2.493738 2.672226 2.501720 1.335919 13 H 5.008909 3.497715 3.752322 2.797994 2.131563 14 H 5.610504 2.769907 2.493452 3.497393 2.133261 15 H 3.788597 4.260449 4.987745 2.131065 2.813686 16 H 2.518072 4.613150 5.586554 2.129178 3.501136 17 S 3.759433 2.358278 2.909425 3.349969 3.005829 18 O 4.526795 3.035816 3.349018 4.514077 4.128311 19 O 2.314722 3.027413 3.963645 2.721184 3.191136 11 12 13 14 15 11 C 0.000000 12 C 3.028908 0.000000 13 H 2.822318 1.080802 0.000000 14 H 4.107338 1.079754 1.800434 0.000000 15 H 1.081620 2.831217 2.258245 3.863444 0.000000 16 H 1.081372 4.108773 3.859041 5.187404 1.803731 17 S 4.505201 3.912038 4.707985 4.244641 5.157604 18 O 5.751259 5.079488 5.982500 5.255481 6.473813 19 O 3.664075 4.313118 4.874225 4.993052 4.537015 16 17 18 19 16 H 0.000000 17 S 5.103599 0.000000 18 O 6.288357 1.456434 0.000000 19 O 3.947358 1.696898 2.611771 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185562 -1.384228 1.485690 2 6 0 -0.107327 -0.157695 1.948300 3 1 0 0.197901 -2.292286 2.070181 4 1 0 -0.376851 0.076419 2.971722 5 6 0 0.479155 -1.457779 0.008682 6 1 0 0.689155 -2.475161 -0.376376 7 6 0 -0.101769 0.944554 0.940059 8 1 0 -0.350811 1.931647 1.368617 9 6 0 1.554477 -0.420645 -0.321936 10 6 0 1.171810 0.939949 0.134948 11 6 0 2.691047 -0.741708 -0.939788 12 6 0 1.854206 2.056068 -0.135780 13 1 0 2.763449 2.071098 -0.719890 14 1 0 1.561311 3.035993 0.210382 15 1 0 3.467212 -0.025946 -1.174635 16 1 0 2.931974 -1.746360 -1.259154 17 16 0 -1.652792 0.440131 -0.763279 18 8 0 -2.897607 0.264469 -0.027903 19 8 0 -0.952596 -1.050544 -1.172027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4850065 0.8443411 0.8008258 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.350660482160 -2.615811579091 2.807547590856 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 -0.202818923091 -0.298001296224 3.681754363653 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 H3 Shell 3 S 6 bf 9 - 9 0.373978483826 -4.331791872059 3.912075847525 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 H4 Shell 4 S 6 bf 10 - 10 -0.712145123231 0.144410608557 5.615740287360 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 C5 Shell 5 SP 6 bf 11 - 14 0.905471692835 -2.754803158325 0.016406222645 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 H6 Shell 6 S 6 bf 15 - 15 1.302314490536 -4.677375616263 -0.711248464538 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 C7 Shell 7 SP 6 bf 16 - 19 -0.192315496237 1.784948869128 1.776454498605 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 H8 Shell 8 S 6 bf 20 - 20 -0.662936366110 3.650283044407 2.586311341641 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 C9 Shell 9 SP 6 bf 21 - 24 2.937535168530 -0.794904641762 -0.608370036506 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 C10 Shell 10 SP 6 bf 25 - 28 2.214399939995 1.776246752107 0.255014060021 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 29 - 32 5.085340980092 -1.401625204362 -1.775942766561 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 C12 Shell 12 SP 6 bf 33 - 36 3.503941682411 3.885405845121 -0.256586226640 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 H13 Shell 13 S 6 bf 37 - 37 5.222161462665 3.913808714971 -1.360395487926 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.950450273637 5.737196141746 0.397563522297 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 H15 Shell 15 S 6 bf 39 - 39 6.552080638403 -0.049030698930 -2.219738455770 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 H16 Shell 16 S 6 bf 40 - 40 5.540628708436 -3.300142153651 -2.379455695347 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.123324610563 0.831727353264 -1.442387829467 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 O18 Shell 18 SP 6 bf 50 - 53 -5.475683989037 0.499774318541 -0.052729038124 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 O19 Shell 19 SP 6 bf 54 - 57 -1.800145005877 -1.985240486110 -2.214810194402 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 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 340.7525646259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.631159094070E-01 A.U. after 21 cycles NFock= 20 Conv=0.60D-08 -V/T= 1.0019 ********************************************************************** 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 -- -1.14208 -1.09526 -1.01430 -0.98572 -0.97604 Alpha occ. eigenvalues -- -0.88167 -0.85333 -0.77133 -0.76653 -0.71051 Alpha occ. eigenvalues -- -0.63456 -0.61660 -0.60124 -0.56838 -0.55159 Alpha occ. eigenvalues -- -0.54246 -0.52328 -0.50581 -0.50044 -0.48612 Alpha occ. eigenvalues -- -0.47236 -0.45411 -0.44453 -0.43920 -0.40448 Alpha occ. eigenvalues -- -0.40279 -0.38000 -0.36860 -0.31018 Alpha virt. eigenvalues -- -0.03827 -0.02945 0.00664 0.02228 0.03875 Alpha virt. eigenvalues -- 0.04616 0.06758 0.11485 0.12760 0.13398 Alpha virt. eigenvalues -- 0.14565 0.15718 0.17909 0.18713 0.18937 Alpha virt. eigenvalues -- 0.19851 0.20110 0.20118 0.20383 0.20672 Alpha virt. eigenvalues -- 0.21179 0.21205 0.21379 0.21530 0.21887 Alpha virt. eigenvalues -- 0.22454 0.23252 0.25248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14208 -1.09526 -1.01430 -0.98572 -0.97604 1 1 C 1S 0.05580 0.33574 0.38109 -0.10005 -0.10996 2 1PX -0.00429 0.01387 -0.03636 -0.03266 -0.00508 3 1PY 0.02492 0.11227 0.11419 0.05782 -0.02415 4 1PZ -0.01227 -0.06433 0.02410 0.07927 -0.02154 5 2 C 1S 0.06679 0.32515 0.39971 0.11209 -0.10348 6 1PX -0.00137 0.04668 0.01482 0.00049 -0.01163 7 1PY -0.00158 -0.04269 -0.09348 0.09073 0.03412 8 1PZ -0.02898 -0.10733 -0.05345 -0.01900 -0.00171 9 3 H 1S 0.01414 0.09837 0.13580 -0.04918 -0.04581 10 4 H 1S 0.01930 0.09554 0.14769 0.05303 -0.04315 11 5 C 1S 0.04936 0.34201 0.10241 -0.29729 -0.00312 12 1PX -0.00774 0.05729 -0.08549 -0.07925 -0.06313 13 1PY 0.02208 0.09197 -0.01402 0.01047 0.02166 14 1PZ 0.01175 0.06741 0.12770 0.01659 -0.06892 15 6 H 1S 0.01175 0.11208 0.02053 -0.15115 -0.00254 16 7 C 1S 0.08347 0.27788 0.11911 0.29009 0.00595 17 1PX -0.01839 0.09178 -0.04701 0.09217 -0.00148 18 1PY -0.02552 -0.08750 -0.10498 0.04288 0.01509 19 1PZ -0.01843 -0.00213 0.09889 -0.01437 -0.04574 20 8 H 1S 0.02816 0.08491 0.03084 0.14225 0.00036 21 9 C 1S 0.04270 0.41822 -0.31846 -0.26509 -0.03670 22 1PX -0.01619 -0.04190 -0.15361 -0.07711 -0.03668 23 1PY 0.00391 0.01530 -0.06093 0.21098 0.02286 24 1PZ 0.00976 0.04321 0.08696 0.07404 -0.00264 25 10 C 1S 0.04949 0.37448 -0.26565 0.38207 0.03495 26 1PX -0.01742 -0.01106 -0.13263 -0.01292 -0.01213 27 1PY -0.01273 -0.07739 -0.04225 0.19999 0.02003 28 1PZ 0.00516 0.00737 0.09503 0.04157 -0.00985 29 11 C 1S 0.01224 0.21632 -0.36823 -0.33778 -0.06224 30 1PX -0.00852 -0.09786 0.08391 0.08948 0.00941 31 1PY 0.00233 0.02891 -0.05525 0.03494 0.00198 32 1PZ 0.00489 0.05810 -0.04576 -0.03895 -0.01078 33 12 C 1S 0.01483 0.17464 -0.28851 0.40706 0.03586 34 1PX -0.00734 -0.04555 0.02353 -0.09139 -0.01145 35 1PY -0.00926 -0.09113 0.09522 -0.08102 -0.00613 36 1PZ 0.00313 0.01830 0.00267 0.04716 0.00130 37 13 H 1S 0.00403 0.06361 -0.12996 0.13492 0.01065 38 14 H 1S 0.00534 0.05512 -0.09545 0.17373 0.01554 39 15 H 1S 0.00374 0.07529 -0.15796 -0.10366 -0.02290 40 16 H 1S 0.00375 0.07333 -0.12980 -0.15694 -0.02676 41 17 S 1S 0.55800 -0.03569 0.00207 0.00115 0.21086 42 1PX -0.23431 0.09925 0.04110 0.01226 0.21390 43 1PY -0.11437 -0.00262 -0.01930 0.03665 -0.22153 44 1PZ 0.17352 -0.00538 0.00200 0.02200 -0.10845 45 1D 0 -0.01714 0.00156 0.00068 0.00247 -0.01597 46 1D+1 -0.06677 0.01616 0.00705 0.00407 0.01361 47 1D-1 -0.00080 0.00111 0.00104 0.00098 0.01997 48 1D+2 0.04957 -0.00919 -0.00642 0.00174 -0.04050 49 1D-2 0.00254 -0.00393 -0.00378 0.00430 -0.03458 50 18 O 1S 0.64538 -0.13959 -0.06623 -0.00955 -0.29812 51 1PX 0.27852 -0.04001 -0.01052 0.00034 -0.01735 52 1PY 0.02453 -0.00821 -0.00638 0.00673 -0.04801 53 1PZ -0.15643 0.03294 0.01310 0.00565 0.01325 54 19 O 1S 0.14738 0.05079 0.06254 -0.10536 0.81367 55 1PX -0.05945 0.03895 0.00234 -0.02587 -0.04986 56 1PY 0.09141 0.00664 0.00979 -0.00058 0.17738 57 1PZ 0.05095 0.03101 0.02275 -0.02452 0.06833 6 7 8 9 10 O O O O O Eigenvalues -- -0.88167 -0.85333 -0.77133 -0.76653 -0.71051 1 1 C 1S 0.14033 0.34841 -0.12130 0.07960 0.26931 2 1PX 0.07302 -0.04941 0.01460 0.01801 0.01972 3 1PY -0.17009 -0.00608 -0.06530 -0.08605 -0.20077 4 1PZ -0.20497 0.14845 -0.13714 -0.06157 -0.01360 5 2 C 1S -0.35238 0.15335 0.00941 -0.10931 -0.26001 6 1PX 0.03455 0.00397 -0.04702 -0.01293 0.07349 7 1PY -0.11061 -0.25694 0.21818 -0.01715 -0.12455 8 1PZ -0.03879 0.10552 -0.02606 -0.05225 -0.14869 9 3 H 1S 0.08179 0.20545 -0.06422 0.06001 0.22532 10 4 H 1S -0.19875 0.09324 0.02833 -0.07885 -0.23801 11 5 C 1S 0.44678 -0.10861 0.25847 0.05878 -0.11054 12 1PX 0.01156 -0.08138 -0.01458 0.01573 -0.14279 13 1PY -0.05974 -0.09067 -0.17996 -0.06069 -0.08475 14 1PZ 0.05852 0.10287 -0.08247 0.09283 0.19563 15 6 H 1S 0.21795 -0.02816 0.23759 0.04134 -0.05847 16 7 C 1S -0.23381 -0.35545 0.29879 0.07033 0.14017 17 1PX 0.04960 -0.05586 -0.05791 -0.08246 0.14035 18 1PY 0.05076 -0.01402 0.12484 0.04704 0.11597 19 1PZ -0.13425 0.04884 0.12661 -0.07815 -0.17593 20 8 H 1S -0.11551 -0.14948 0.24257 0.05330 0.06510 21 9 C 1S -0.01377 -0.16740 -0.23306 -0.11015 -0.20544 22 1PX -0.23729 0.17805 0.03208 0.03263 0.08387 23 1PY -0.03861 -0.00700 -0.27572 -0.08865 0.14490 24 1PZ 0.11297 -0.07687 -0.07853 -0.02476 0.02156 25 10 C 1S 0.09811 -0.12384 -0.19275 -0.08517 0.20928 26 1PX 0.05702 0.22163 -0.11503 -0.05418 -0.14847 27 1PY 0.06076 0.20805 0.25225 0.09875 0.04412 28 1PZ -0.05178 -0.09495 0.12437 0.01282 0.09309 29 11 C 1S -0.37730 0.17491 0.16947 0.09111 0.19280 30 1PX -0.02876 0.07729 0.10135 0.06216 0.22470 31 1PY -0.02131 0.01479 -0.14699 -0.05043 -0.00141 32 1PZ 0.01159 -0.03249 -0.08112 -0.03696 -0.09582 33 12 C 1S 0.19996 0.38050 0.16481 0.06797 -0.21007 34 1PX -0.01699 0.07019 -0.00937 -0.00039 -0.15974 35 1PY -0.01325 0.04000 0.16902 0.06882 -0.15072 36 1PZ 0.00161 -0.03452 0.03625 -0.00065 0.07780 37 13 H 1S 0.07725 0.22262 0.06963 0.03576 -0.20007 38 14 H 1S 0.08805 0.17876 0.17532 0.06810 -0.14415 39 15 H 1S -0.18949 0.12761 0.08088 0.05598 0.19315 40 16 H 1S -0.16662 0.08785 0.18754 0.08461 0.14371 41 17 S 1S -0.05916 -0.05311 -0.15816 0.55135 -0.10721 42 1PX -0.03602 -0.05131 -0.01346 0.11427 0.00792 43 1PY 0.01537 -0.04882 0.04120 0.01355 0.00567 44 1PZ 0.00396 -0.04901 0.05967 -0.01054 0.01331 45 1D 0 -0.00099 -0.00340 0.00533 -0.00007 -0.00072 46 1D+1 -0.00497 -0.00866 0.00223 0.01262 0.00366 47 1D-1 -0.00677 0.00087 -0.00466 0.00703 0.00239 48 1D+2 0.00862 -0.00549 0.00820 -0.01507 -0.00030 49 1D-2 0.00355 -0.00373 0.00733 -0.00776 0.00388 50 18 O 1S 0.07834 0.04301 0.13012 -0.49326 0.10585 51 1PX -0.00841 -0.01608 -0.04642 0.20405 -0.05888 52 1PY 0.00276 -0.01233 0.00880 0.02203 -0.00546 53 1PZ -0.00133 -0.00967 0.04471 -0.09830 0.03752 54 19 O 1S -0.02829 0.12877 0.11958 -0.40025 0.08378 55 1PX 0.07099 -0.04541 0.09988 -0.10584 -0.02794 56 1PY -0.05347 -0.00432 -0.12407 0.21474 -0.04203 57 1PZ 0.04105 -0.02050 0.02593 0.05198 -0.02054 11 12 13 14 15 O O O O O Eigenvalues -- -0.63456 -0.61660 -0.60124 -0.56838 -0.55159 1 1 C 1S 0.04602 0.16503 0.05116 0.03799 0.01658 2 1PX 0.00719 0.05902 -0.01360 -0.16636 -0.00678 3 1PY -0.31677 -0.09889 -0.22664 0.08739 0.24570 4 1PZ 0.26656 0.08206 -0.15381 0.18894 -0.19373 5 2 C 1S 0.02473 -0.15990 -0.04839 -0.03743 0.03647 6 1PX -0.07199 0.06822 -0.09961 -0.05211 0.07475 7 1PY 0.03673 -0.06132 0.21117 -0.23753 -0.03535 8 1PZ 0.36770 -0.16345 -0.08298 -0.06495 -0.27855 9 3 H 1S 0.28308 0.16590 0.10050 0.03830 -0.20608 10 4 H 1S 0.25849 -0.20565 -0.02612 -0.09216 -0.19026 11 5 C 1S -0.00770 -0.19775 0.02667 -0.05013 -0.01596 12 1PX 0.09607 0.12067 -0.16921 -0.14854 -0.06710 13 1PY -0.23000 0.19244 -0.15113 0.09132 -0.12451 14 1PZ -0.14561 0.13049 0.13174 -0.24311 0.13383 15 6 H 1S 0.18301 -0.24252 0.05047 -0.03407 0.02800 16 7 C 1S 0.01699 0.17819 0.15255 0.03835 -0.02542 17 1PX -0.01652 -0.03658 -0.22274 -0.10318 0.01574 18 1PY 0.27081 0.14275 0.01989 0.03583 -0.07399 19 1PZ 0.02723 -0.00199 0.18397 -0.21492 0.14228 20 8 H 1S 0.17149 0.18201 0.16704 0.00924 -0.02954 21 9 C 1S 0.08676 0.19730 0.02535 0.03561 -0.04076 22 1PX 0.12316 0.12529 0.16009 -0.05919 0.32962 23 1PY -0.04541 -0.17154 0.26089 0.02609 -0.09482 24 1PZ -0.10087 -0.03441 -0.01139 -0.15211 -0.05567 25 10 C 1S 0.09634 -0.18984 -0.10922 -0.02454 -0.00825 26 1PX 0.04015 -0.13125 0.15297 -0.13331 0.16671 27 1PY 0.13436 -0.03803 -0.18534 -0.02472 0.23596 28 1PZ -0.02228 0.08988 -0.10118 -0.09449 0.07708 29 11 C 1S -0.07649 -0.04564 -0.03676 0.00623 -0.00089 30 1PX -0.24349 -0.30968 0.02009 -0.07716 -0.23359 31 1PY 0.00092 -0.01560 0.40480 0.02670 0.03741 32 1PZ 0.10509 0.17621 0.07637 -0.05866 0.18823 33 12 C 1S -0.08953 0.07098 -0.01215 0.00590 -0.00770 34 1PX -0.17683 0.05930 0.27460 -0.02102 -0.15275 35 1PY -0.16783 0.33244 -0.04432 0.10957 -0.18562 36 1PZ 0.08003 0.01756 -0.17032 -0.06044 0.14946 37 13 H 1S -0.17545 0.06232 0.21344 0.01571 -0.15723 38 14 H 1S -0.09297 0.22835 -0.10906 0.06223 -0.06348 39 15 H 1S -0.17256 -0.20111 0.16318 -0.01441 -0.13859 40 16 H 1S -0.09233 -0.10334 -0.27798 -0.01458 -0.10512 41 17 S 1S 0.05584 -0.07044 -0.00839 0.05619 -0.01552 42 1PX -0.04695 0.03923 0.00713 0.02475 -0.22069 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1S 0.00000 0.00000 0.00000 0.00000 0.84177 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.88726 42 1PX 0.00000 0.77434 43 1PY 0.00000 0.00000 0.88576 44 1PZ 0.00000 0.00000 0.00000 0.93924 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04914 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09150 47 1D-1 0.00000 0.04062 48 1D+2 0.00000 0.00000 0.07512 49 1D-2 0.00000 0.00000 0.00000 0.10686 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88417 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.40631 52 1PY 0.00000 1.70369 53 1PZ 0.00000 0.00000 1.62232 54 19 O 1S 0.00000 0.00000 0.00000 1.94436 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59960 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50420 57 1PZ 0.00000 1.59380 Gross orbital populations: 1 1 1 C 1S 1.12029 2 1PX 1.14751 3 1PY 1.07150 4 1PZ 1.00495 5 2 C 1S 1.11887 6 1PX 0.86329 7 1PY 0.96071 8 1PZ 1.02539 9 3 H 1S 0.82283 10 4 H 1S 0.85772 11 5 C 1S 1.15529 12 1PX 0.73697 13 1PY 0.99776 14 1PZ 0.87361 15 6 H 1S 0.86130 16 7 C 1S 1.16339 17 1PX 1.08686 18 1PY 1.08207 19 1PZ 1.08182 20 8 H 1S 0.84189 21 9 C 1S 1.10970 22 1PX 0.96904 23 1PY 0.98691 24 1PZ 0.98615 25 10 C 1S 1.08995 26 1PX 0.93470 27 1PY 0.93168 28 1PZ 0.94031 29 11 C 1S 1.12244 30 1PX 1.04643 31 1PY 1.14131 32 1PZ 0.99504 33 12 C 1S 1.11919 34 1PX 1.10798 35 1PY 1.07688 36 1PZ 1.10668 37 13 H 1S 0.83909 38 14 H 1S 0.83703 39 15 H 1S 0.83538 40 16 H 1S 0.84177 41 17 S 1S 1.88726 42 1PX 0.77434 43 1PY 0.88576 44 1PZ 0.93924 45 1D 0 0.04914 46 1D+1 0.09150 47 1D-1 0.04062 48 1D+2 0.07512 49 1D-2 0.10686 50 18 O 1S 1.88417 51 1PX 1.40631 52 1PY 1.70369 53 1PZ 1.62232 54 19 O 1S 1.94436 55 1PX 1.59960 56 1PY 1.50420 57 1PZ 1.59380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.344253 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.968256 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.822827 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.763628 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861300 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414144 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.051812 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.896647 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.305226 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.410726 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837027 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835380 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841769 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.849825 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.616503 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.641972 Mulliken charges: 1 1 C -0.344253 2 C 0.031744 3 H 0.177173 4 H 0.142279 5 C 0.236372 6 H 0.138700 7 C -0.414144 8 H 0.158107 9 C -0.051812 10 C 0.103353 11 C -0.305226 12 C -0.410726 13 H 0.160910 14 H 0.162973 15 H 0.164620 16 H 0.158231 17 S 1.150175 18 O -0.616503 19 O -0.641972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167080 2 C 0.174023 5 C 0.375072 7 C -0.256038 9 C -0.051812 10 C 0.103353 11 C 0.017624 12 C -0.086842 17 S 1.150175 18 O -0.616503 19 O -0.641972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8642 Y= 0.7900 Z= 0.0785 Tot= 3.9449 N-N= 3.407525646259D+02 E-N=-6.105855793719D+02 KE=-3.398623487404D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.142077 -0.876291 2 O -1.095263 -1.091087 3 O -1.014300 -1.014122 4 O -0.985722 -0.990225 5 O -0.976041 -0.793200 6 O -0.881675 -0.884821 7 O -0.853326 -0.862173 8 O -0.771327 -0.761920 9 O -0.766530 -0.646696 10 O -0.710512 -0.716696 11 O -0.634564 -0.624962 12 O -0.616603 -0.614780 13 O -0.601241 -0.580850 14 O -0.568384 -0.456716 15 O -0.551593 -0.495009 16 O -0.542462 -0.439046 17 O -0.523285 -0.526272 18 O -0.505808 -0.505216 19 O -0.500441 -0.428145 20 O -0.486118 -0.394476 21 O -0.472359 -0.391070 22 O -0.454114 -0.442829 23 O -0.444533 -0.434437 24 O -0.439203 -0.397652 25 O -0.404477 -0.354704 26 O -0.402795 -0.296391 27 O -0.380004 -0.333183 28 O -0.368603 -0.326876 29 O -0.310183 -0.313272 30 V -0.038267 -0.263534 31 V -0.029447 -0.213162 32 V 0.006638 -0.242519 33 V 0.022283 -0.172793 34 V 0.038750 -0.147315 35 V 0.046162 -0.193589 36 V 0.067576 -0.234992 37 V 0.114852 -0.221652 38 V 0.127604 -0.216087 39 V 0.133979 -0.237686 40 V 0.145648 -0.207181 41 V 0.157181 -0.230940 42 V 0.179091 -0.255142 43 V 0.187130 -0.095299 44 V 0.189365 -0.179529 45 V 0.198510 -0.219033 46 V 0.201095 -0.145300 47 V 0.201178 -0.172481 48 V 0.203833 -0.225463 49 V 0.206717 -0.223972 50 V 0.211795 -0.156312 51 V 0.212047 -0.227422 52 V 0.213790 -0.123185 53 V 0.215296 -0.222698 54 V 0.218874 -0.233352 55 V 0.224545 -0.241839 56 V 0.232515 -0.252765 57 V 0.252477 -0.026211 Total kinetic energy from orbitals=-3.398623487404D+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 0.000930675 -0.009384256 -0.044344291 2 6 -0.006593242 0.030639997 -0.027533607 3 1 -0.001176682 -0.000844664 -0.002286967 4 1 -0.001224792 -0.000218714 -0.000213288 5 6 -0.004175032 0.001068329 -0.006630520 6 1 -0.010639092 0.008287381 -0.006465944 7 6 0.000946318 -0.010518375 -0.002357397 8 1 -0.003848316 -0.007822321 -0.009849224 9 6 -0.026877383 -0.002136116 -0.010300185 10 6 -0.023732117 -0.004524923 -0.001117441 11 6 -0.000041940 -0.003265088 -0.001084166 12 6 0.002459365 0.001397072 -0.001437918 13 1 -0.000501964 0.000250716 0.000471666 14 1 -0.000178491 -0.000488207 -0.000177767 15 1 0.000229213 0.000365974 0.001362507 16 1 0.000257475 -0.000250707 -0.000736320 17 16 0.038385588 -0.048077376 0.042586403 18 8 0.010716037 0.005319989 -0.003163530 19 8 0.025064379 0.040201290 0.073277990 ------------------------------------------------------------------- Cartesian Forces: Max 0.073277990 RMS 0.018348511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080483590 RMS 0.014658828 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00832 0.01200 0.01337 0.01353 Eigenvalues --- 0.01574 0.01665 0.02060 0.02540 0.02936 Eigenvalues --- 0.02937 0.02976 0.02976 0.04628 0.05409 Eigenvalues --- 0.08197 0.10076 0.11074 0.15043 0.15985 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19022 0.21263 0.22320 0.24998 0.24999 Eigenvalues --- 0.25000 0.28294 0.29601 0.30719 0.31778 Eigenvalues --- 0.32824 0.33184 0.33219 0.35527 0.35799 Eigenvalues --- 0.35829 0.35898 0.35997 0.36024 0.36259 Eigenvalues --- 0.53888 0.58129 0.58827 0.931231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91284173D-02 EMin= 2.36599102D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.08613884 RMS(Int)= 0.00474169 Iteration 2 RMS(Cart)= 0.00594495 RMS(Int)= 0.00209369 Iteration 3 RMS(Cart)= 0.00001734 RMS(Int)= 0.00209365 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00209365 Iteration 1 RMS(Cart)= 0.00010365 RMS(Int)= 0.00002540 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00002650 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00002672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53827 0.01876 0.00000 0.03025 0.03034 2.56861 R2 2.04086 -0.00043 0.00000 -0.00102 -0.00102 2.03984 R3 2.84914 -0.03700 0.00000 -0.10205 -0.10213 2.74701 R4 2.04828 0.00028 0.00000 0.00069 0.00069 2.04897 R5 2.82293 -0.03006 0.00000 -0.07446 -0.07431 2.74863 R6 2.09362 -0.00841 0.00000 -0.02186 -0.02186 2.07177 R7 2.89151 -0.01997 0.00000 -0.05702 -0.05712 2.83439 R8 3.59039 -0.08048 0.00000 0.00000 0.00000 3.59039 R9 2.08730 -0.00912 0.00000 -0.02347 -0.02347 2.06383 R10 2.84730 -0.01907 0.00000 -0.05341 -0.05356 2.79374 R11 4.45650 -0.05714 0.00000 0.00000 0.00000 4.45650 R12 2.80699 0.00344 0.00000 0.00597 0.00567 2.81266 R13 2.51881 0.00133 0.00000 0.00202 0.00202 2.52084 R14 2.52452 0.00206 0.00000 0.00317 0.00317 2.52769 R15 2.04396 0.00030 0.00000 0.00072 0.00072 2.04468 R16 2.04350 0.00048 0.00000 0.00114 0.00114 2.04464 R17 2.04242 -0.00064 0.00000 -0.00153 -0.00153 2.04089 R18 2.04044 -0.00043 0.00000 -0.00103 -0.00103 2.03941 R19 2.75226 -0.01168 0.00000 -0.01149 -0.01149 2.74077 R20 3.20667 -0.05916 0.00000 -0.14012 -0.14003 3.06664 A1 2.19429 0.00079 0.00000 -0.00544 -0.00423 2.19007 A2 2.00910 0.00218 0.00000 0.02798 0.02553 2.03464 A3 2.07939 -0.00290 0.00000 -0.02255 -0.02132 2.05807 A4 2.18541 -0.00174 0.00000 -0.02010 -0.01911 2.16631 A5 2.02697 0.00360 0.00000 0.04085 0.03850 2.06547 A6 2.07011 -0.00173 0.00000 -0.01974 -0.01876 2.05136 A7 2.00666 0.00610 0.00000 0.05508 0.04858 2.05523 A8 1.89174 0.00805 0.00000 0.06721 0.05988 1.95162 A9 2.03934 -0.01664 0.00000 -0.11977 -0.11868 1.92067 A10 1.99778 0.00289 0.00000 0.04382 0.03821 2.03599 A11 1.69479 -0.00175 0.00000 -0.03282 -0.03076 1.66403 A12 1.82351 -0.00125 0.00000 -0.03772 -0.03592 1.78758 A13 1.97871 0.00425 0.00000 0.05542 0.04901 2.02772 A14 1.94071 0.00642 0.00000 0.05935 0.05078 1.99149 A15 1.98300 0.00445 0.00000 0.05535 0.04887 2.03188 A16 1.95342 0.00547 0.00000 0.04046 0.03786 1.99128 A17 2.13666 -0.00559 0.00000 -0.02969 -0.02848 2.10818 A18 2.19308 0.00010 0.00000 -0.01092 -0.00972 2.18336 A19 1.96591 0.00072 0.00000 0.02296 0.02027 1.98618 A20 2.13826 0.00044 0.00000 -0.00872 -0.00739 2.13088 A21 2.17894 -0.00115 0.00000 -0.01417 -0.01283 2.16611 A22 2.15693 -0.00091 0.00000 -0.00439 -0.00439 2.15254 A23 2.15396 0.00076 0.00000 0.00366 0.00365 2.15761 A24 1.97229 0.00015 0.00000 0.00073 0.00072 1.97302 A25 2.15420 0.00058 0.00000 0.00279 0.00279 2.15698 A26 2.15879 -0.00059 0.00000 -0.00283 -0.00283 2.15597 A27 1.97017 0.00001 0.00000 0.00004 0.00004 1.97021 A28 1.94803 0.01113 0.00000 0.03675 0.03675 1.98478 A29 1.92788 0.00709 0.00000 0.00011 -0.00182 1.92607 D1 -0.00798 -0.00019 0.00000 0.00675 0.00697 -0.00101 D2 -3.10892 -0.00410 0.00000 -0.02265 -0.02231 -3.13124 D3 3.10271 0.00230 0.00000 0.00594 0.00614 3.10885 D4 0.00177 -0.00161 0.00000 -0.02346 -0.02314 -0.02138 D5 -3.10954 0.00345 0.00000 0.05127 0.05354 -3.05600 D6 0.91322 -0.01256 0.00000 -0.11273 -0.11515 0.79808 D7 -1.13959 -0.00629 0.00000 -0.03748 -0.03671 -1.17630 D8 0.00333 0.00583 0.00000 0.05076 0.05302 0.05635 D9 -2.25709 -0.01018 0.00000 -0.11323 -0.11567 -2.37276 D10 1.97328 -0.00392 0.00000 -0.03798 -0.03723 1.93605 D11 3.13900 -0.00190 0.00000 -0.03073 -0.03186 3.10714 D12 -0.88450 0.01357 0.00000 0.14576 0.14733 -0.73717 D13 0.03524 -0.00553 0.00000 -0.05796 -0.05908 -0.02384 D14 2.29492 0.00994 0.00000 0.11854 0.12012 2.41504 D15 -0.94737 0.01348 0.00000 0.12699 0.12924 -0.81813 D16 2.18673 0.01122 0.00000 0.10687 0.10886 2.29559 D17 3.07047 -0.00420 0.00000 -0.04223 -0.04299 3.02748 D18 -0.07861 -0.00646 0.00000 -0.06234 -0.06337 -0.14199 D19 1.23890 -0.00261 0.00000 -0.00065 -0.00118 1.23772 D20 -1.91018 -0.00487 0.00000 -0.02076 -0.02156 -1.93174 D21 0.90396 -0.00239 0.00000 -0.06031 -0.06079 0.84316 D22 3.04511 -0.00403 0.00000 -0.07230 -0.07016 2.97495 D23 -1.18567 -0.00191 0.00000 -0.04755 -0.04890 -1.23456 D24 0.78869 -0.01114 0.00000 -0.12325 -0.12502 0.66367 D25 -2.36500 -0.01080 0.00000 -0.11709 -0.11865 -2.48365 D26 3.04610 0.00427 0.00000 0.05376 0.05470 3.10080 D27 -0.10759 0.00460 0.00000 0.05992 0.06107 -0.04651 D28 0.10915 -0.00310 0.00000 -0.01477 -0.01499 0.09416 D29 -3.02002 -0.00346 0.00000 -0.02115 -0.02156 -3.04157 D30 -3.02466 -0.00073 0.00000 0.00621 0.00650 -3.01816 D31 0.12936 -0.00108 0.00000 -0.00017 -0.00007 0.12929 D32 -3.13176 0.00238 0.00000 0.02668 0.02657 -3.10518 D33 0.01081 0.00179 0.00000 0.01843 0.01832 0.02913 D34 0.00128 -0.00018 0.00000 0.00392 0.00402 0.00531 D35 -3.13934 -0.00077 0.00000 -0.00433 -0.00423 3.13962 D36 -3.13047 -0.00039 0.00000 -0.00625 -0.00629 -3.13676 D37 0.01907 -0.00034 0.00000 -0.00562 -0.00566 0.01341 D38 -0.00248 0.00001 0.00000 0.00094 0.00099 -0.00150 D39 -3.13612 0.00005 0.00000 0.00157 0.00161 -3.13451 D40 -1.77390 0.00165 0.00000 0.03009 0.03009 -1.74380 Item Value Threshold Converged? Maximum Force 0.059078 0.000450 NO RMS Force 0.010377 0.000300 NO Maximum Displacement 0.308341 0.001800 NO RMS Displacement 0.086788 0.001200 NO Predicted change in Energy=-2.483268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219676 -1.347183 1.260844 2 6 0 -0.598804 -0.097184 1.636774 3 1 0 -0.408061 -2.252906 1.817048 4 1 0 -1.140077 0.125505 2.549498 5 6 0 0.462799 -1.462942 -0.017413 6 1 0 0.704006 -2.469757 -0.378084 7 6 0 -0.274048 1.016183 0.758966 8 1 0 -0.624268 1.999963 1.078778 9 6 0 1.526607 -0.417864 -0.178053 10 6 0 1.087937 0.956757 0.187051 11 6 0 2.753471 -0.749056 -0.583747 12 6 0 1.835547 2.052757 0.016670 13 1 0 2.830819 2.037848 -0.402366 14 1 0 1.510383 3.044652 0.290711 15 1 0 3.560189 -0.034744 -0.682179 16 1 0 3.047192 -1.757915 -0.841832 17 16 0 -1.523984 0.332717 -1.120398 18 8 0 -2.865176 0.133812 -0.605457 19 8 0 -0.733596 -1.049401 -1.434257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359249 0.000000 3 H 1.079438 2.171640 0.000000 4 H 2.162540 1.084266 2.594065 0.000000 5 C 1.453655 2.393455 2.178919 3.417808 0.000000 6 H 2.190764 3.374325 2.470288 4.325132 1.096331 7 C 2.416679 1.454510 3.438669 2.179293 2.700327 8 H 3.376422 2.170261 4.321884 2.437759 3.791445 9 C 2.446133 2.813148 3.330278 3.853049 1.499894 10 C 2.858501 2.461216 3.898312 3.352042 2.507498 11 C 3.549630 4.073499 4.245075 5.073638 2.465268 12 C 4.163113 3.629469 5.178211 4.357047 3.774353 13 H 4.850797 4.525347 5.816074 5.304580 4.243965 14 H 4.818971 4.016427 5.837316 4.544059 4.637971 15 H 4.448057 4.762212 5.187811 5.706305 3.474980 16 H 3.906709 4.711136 4.387873 5.708031 2.728693 17 S 3.192742 2.939859 4.069315 3.695736 2.896252 18 O 3.560210 3.196467 4.195517 3.595800 3.737757 19 O 2.759774 3.218092 3.482151 4.173241 1.899953 6 7 8 9 10 6 H 0.000000 7 C 3.794898 0.000000 8 H 4.885197 1.092133 0.000000 9 C 2.219674 2.485328 3.471566 0.000000 10 C 3.493963 1.478385 2.194333 1.488393 0.000000 11 C 2.683918 3.752975 4.661567 1.333968 2.505580 12 C 4.678605 2.464930 2.679841 2.497464 1.337597 13 H 4.984218 3.468817 3.759368 2.789589 2.133965 14 H 5.613042 2.741923 2.503828 3.494141 2.132724 15 H 3.765573 4.228797 4.975005 2.129878 2.801904 16 H 2.492450 4.613980 5.593746 2.132726 3.502388 17 S 3.656341 2.358278 2.902683 3.279862 2.986801 18 O 4.423723 3.058459 3.367616 4.446883 4.114901 19 O 2.280265 3.047630 3.952963 2.661842 3.157735 11 12 13 14 15 11 C 0.000000 12 C 3.008860 0.000000 13 H 2.793871 1.079991 0.000000 14 H 4.086829 1.079207 1.799324 0.000000 15 H 1.082000 2.796505 2.214930 3.825037 0.000000 16 H 1.081977 4.089783 3.827239 5.168084 1.804985 17 S 4.444643 3.941816 4.731528 4.307343 5.116237 18 O 5.687629 5.115290 6.009239 5.331193 6.428033 19 O 3.601835 4.281247 4.827107 4.977171 4.475683 16 17 18 19 16 H 0.000000 17 S 5.034282 0.000000 18 O 6.212133 1.450352 0.000000 19 O 3.891956 1.622798 2.574982 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060489 -1.162193 1.550427 2 6 0 -0.317543 0.143141 1.828971 3 1 0 -0.224568 -1.990440 2.222937 4 1 0 -0.721965 0.495765 2.771166 5 6 0 0.441950 -1.456220 0.218430 6 1 0 0.577930 -2.509147 -0.055058 7 6 0 -0.048923 1.134788 0.799370 8 1 0 -0.299421 2.168172 1.048615 9 6 0 1.531933 -0.509347 -0.187834 10 6 0 1.221425 0.922639 0.073539 11 6 0 2.675159 -0.964653 -0.702812 12 6 0 1.999950 1.940885 -0.308876 13 1 0 2.929693 1.814038 -0.843543 14 1 0 1.768733 2.975864 -0.108765 15 1 0 3.500446 -0.321792 -0.979135 16 1 0 2.876392 -2.012642 -0.881413 17 16 0 -1.569237 0.348921 -0.823139 18 8 0 -2.840737 0.297419 -0.127324 19 8 0 -0.904292 -1.109519 -1.076659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5556195 0.8731068 0.8131019 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 343.6363673869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997342 0.065290 0.024722 0.020875 Ang= 8.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.340600659596E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-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 0.002475805 -0.009587301 -0.023806392 2 6 0.000659971 0.025301695 -0.011152526 3 1 -0.004896646 -0.000549002 0.001168948 4 1 -0.004358809 -0.002511819 0.000923119 5 6 -0.011173685 -0.000047267 -0.009804321 6 1 -0.005442107 0.002648623 -0.005379214 7 6 -0.012301815 -0.020421704 -0.002243510 8 1 -0.002517317 -0.002329411 -0.006447751 9 6 -0.013175638 0.003266661 -0.009280670 10 6 -0.010690820 -0.003089268 -0.006059338 11 6 0.004033050 -0.001403269 -0.001605006 12 6 0.003318169 0.002012809 -0.001815061 13 1 -0.000283472 0.000205772 0.000411970 14 1 -0.000145248 -0.000177348 -0.000093429 15 1 0.000446025 0.000119197 0.000597197 16 1 0.000029793 0.000175342 -0.000609788 17 16 0.029904682 -0.034125383 0.019452392 18 8 0.007441851 0.006188719 -0.000616763 19 8 0.016676211 0.034322954 0.056360144 ------------------------------------------------------------------- Cartesian Forces: Max 0.056360144 RMS 0.013265338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055083013 RMS 0.009830057 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-02 DEPred=-2.48D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4835D+00 Trust test= 1.17D+00 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00814 0.01147 0.01272 0.01346 Eigenvalues --- 0.01514 0.01572 0.01964 0.02108 0.02936 Eigenvalues --- 0.02937 0.02975 0.02978 0.03832 0.04725 Eigenvalues --- 0.09235 0.11001 0.12478 0.14874 0.15973 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16464 Eigenvalues --- 0.18192 0.20107 0.22178 0.23476 0.24999 Eigenvalues --- 0.25043 0.27461 0.28744 0.29858 0.31469 Eigenvalues --- 0.32766 0.33123 0.33394 0.35341 0.35780 Eigenvalues --- 0.35802 0.35841 0.35898 0.36024 0.36472 Eigenvalues --- 0.53449 0.58151 0.58967 0.928311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.65679301D-02 EMin= 2.59621580D-03 Quartic linear search produced a step of 1.22255. Iteration 1 RMS(Cart)= 0.16275911 RMS(Int)= 0.03029184 Iteration 2 RMS(Cart)= 0.04255768 RMS(Int)= 0.00930925 Iteration 3 RMS(Cart)= 0.00130068 RMS(Int)= 0.00923576 Iteration 4 RMS(Cart)= 0.00000507 RMS(Int)= 0.00923576 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00923576 Iteration 1 RMS(Cart)= 0.00054639 RMS(Int)= 0.00013550 Iteration 2 RMS(Cart)= 0.00005722 RMS(Int)= 0.00014171 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00014304 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00014319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56861 0.01161 0.03709 0.02463 0.06176 2.63037 R2 2.03984 0.00192 -0.00125 0.01088 0.00963 2.04947 R3 2.74701 -0.01353 -0.12486 -0.01514 -0.13990 2.60711 R4 2.04897 0.00244 0.00084 0.01277 0.01361 2.06258 R5 2.74863 -0.01812 -0.09085 -0.05932 -0.15021 2.59842 R6 2.07177 -0.00186 -0.02672 0.00266 -0.02406 2.04770 R7 2.83439 -0.00505 -0.06983 0.00354 -0.06687 2.76751 R8 3.59039 -0.05508 0.00000 0.00000 0.00000 3.59039 R9 2.06383 -0.00318 -0.02869 -0.00386 -0.03255 2.03128 R10 2.79374 -0.00212 -0.06548 0.01971 -0.04647 2.74727 R11 4.45650 -0.03887 0.00000 0.00000 0.00000 4.45650 R12 2.81266 0.00068 0.00693 -0.00039 0.00532 2.81798 R13 2.52084 0.00491 0.00248 0.01535 0.01782 2.53866 R14 2.52769 0.00348 0.00388 0.00999 0.01386 2.54156 R15 2.04468 0.00036 0.00088 0.00148 0.00236 2.04704 R16 2.04464 -0.00001 0.00140 -0.00075 0.00065 2.04529 R17 2.04089 -0.00042 -0.00187 -0.00134 -0.00321 2.03768 R18 2.03941 -0.00014 -0.00126 -0.00013 -0.00140 2.03801 R19 2.74077 -0.00795 -0.01405 -0.01071 -0.02476 2.71601 R20 3.06664 -0.04389 -0.17119 -0.14870 -0.31935 2.74729 A1 2.19007 -0.00283 -0.00517 -0.04361 -0.04630 2.14377 A2 2.03464 0.00002 0.03121 0.01232 0.03773 2.07236 A3 2.05807 0.00280 -0.02606 0.03014 0.00659 2.06466 A4 2.16631 -0.00189 -0.02336 -0.02291 -0.04461 2.12170 A5 2.06547 -0.00160 0.04707 -0.01526 0.02480 2.09027 A6 2.05136 0.00347 -0.02293 0.03697 0.01545 2.06681 A7 2.05523 -0.00007 0.05939 0.00501 0.03206 2.08729 A8 1.95162 0.00892 0.07321 0.06336 0.09976 2.05137 A9 1.92067 -0.00795 -0.14509 -0.03634 -0.17360 1.74707 A10 2.03599 0.00091 0.04671 0.03379 0.05286 2.08886 A11 1.66403 0.00189 -0.03761 -0.01672 -0.04536 1.61867 A12 1.78758 -0.00832 -0.04392 -0.09414 -0.12825 1.65933 A13 2.02772 0.00045 0.05992 0.02874 0.05849 2.08621 A14 1.99149 0.00766 0.06208 0.05885 0.08307 2.07457 A15 2.03188 -0.00035 0.05975 0.00928 0.03775 2.06963 A16 1.99128 -0.00231 0.04628 -0.02209 0.01677 2.00804 A17 2.10818 0.00147 -0.03482 0.01973 -0.01156 2.09662 A18 2.18336 0.00083 -0.01188 0.00291 -0.00532 2.17804 A19 1.98618 0.00053 0.02478 0.00966 0.02710 2.01328 A20 2.13088 0.00129 -0.00903 0.00512 -0.00030 2.13057 A21 2.16611 -0.00181 -0.01569 -0.01473 -0.02683 2.13928 A22 2.15254 -0.00014 -0.00537 0.00155 -0.00384 2.14870 A23 2.15761 0.00028 0.00447 0.00060 0.00505 2.16267 A24 1.97302 -0.00015 0.00088 -0.00211 -0.00124 1.97178 A25 2.15698 0.00042 0.00341 0.00275 0.00615 2.16313 A26 2.15597 -0.00038 -0.00345 -0.00222 -0.00568 2.15029 A27 1.97021 -0.00005 0.00004 -0.00055 -0.00050 1.96970 A28 1.98478 0.01414 0.04493 0.08207 0.12700 2.11178 A29 1.92607 0.01248 -0.00222 0.11323 0.10174 2.02781 D1 -0.00101 0.00050 0.00852 -0.02273 -0.01342 -0.01444 D2 -3.13124 0.00265 -0.02728 0.10530 0.07765 -3.05359 D3 3.10885 0.00018 0.00751 -0.06600 -0.05733 3.05151 D4 -0.02138 0.00232 -0.02829 0.06202 0.03374 0.01236 D5 -3.05600 0.00451 0.06546 0.05070 0.12019 -2.93581 D6 0.79808 -0.00824 -0.14077 -0.09201 -0.23919 0.55889 D7 -1.17630 0.00153 -0.04488 0.00813 -0.03100 -1.20730 D8 0.05635 0.00411 0.06482 0.00944 0.07726 0.13361 D9 -2.37276 -0.00864 -0.14141 -0.13327 -0.28213 -2.65488 D10 1.93605 0.00112 -0.04552 -0.03312 -0.07393 1.86212 D11 3.10714 -0.00328 -0.03895 -0.09675 -0.14041 2.96672 D12 -0.73717 0.00656 0.18012 0.03137 0.21436 -0.52281 D13 -0.02384 -0.00125 -0.07223 0.02314 -0.05179 -0.07563 D14 2.41504 0.00860 0.14685 0.15127 0.30298 2.71802 D15 -0.81813 0.00802 0.15800 0.04871 0.21332 -0.60481 D16 2.29559 0.00759 0.13308 0.06967 0.20936 2.50495 D17 3.02748 -0.00409 -0.05256 -0.07941 -0.13727 2.89021 D18 -0.14199 -0.00452 -0.07748 -0.05846 -0.14123 -0.28321 D19 1.23772 -0.00192 -0.00144 -0.01825 -0.02440 1.21332 D20 -1.93174 -0.00235 -0.02636 0.00271 -0.02836 -1.96010 D21 0.84316 0.00369 -0.07432 0.25355 0.18215 1.02531 D22 2.97495 0.00183 -0.08578 0.23861 0.15718 3.13213 D23 -1.23456 0.00146 -0.05978 0.24754 0.18017 -1.05439 D24 0.66367 -0.00618 -0.15285 -0.07332 -0.22858 0.43509 D25 -2.48365 -0.00601 -0.14506 -0.06530 -0.21285 -2.69650 D26 3.10080 0.00404 0.06688 0.06336 0.13126 -3.05112 D27 -0.04651 0.00421 0.07467 0.07138 0.14699 0.10048 D28 0.09416 -0.00033 -0.01832 0.03886 0.01878 0.11294 D29 -3.04157 -0.00052 -0.02635 0.03057 0.00286 -3.03871 D30 -3.01816 0.00011 0.00795 0.01657 0.02303 -2.99513 D31 0.12929 -0.00008 -0.00009 0.00828 0.00712 0.13641 D32 -3.10518 0.00083 0.03249 -0.00744 0.02478 -3.08041 D33 0.02913 0.00078 0.02240 -0.00049 0.02164 0.05077 D34 0.00531 0.00030 0.00492 0.01557 0.02076 0.02607 D35 3.13962 0.00025 -0.00517 0.02252 0.01762 -3.12594 D36 -3.13676 -0.00031 -0.00769 -0.00921 -0.01651 3.12992 D37 0.01341 -0.00020 -0.00692 -0.00602 -0.01254 0.00086 D38 -0.00150 -0.00010 0.00121 -0.00026 0.00054 -0.00095 D39 -3.13451 0.00000 0.00197 0.00293 0.00451 -3.13001 D40 -1.74380 0.00516 0.03679 0.22722 0.26401 -1.47979 Item Value Threshold Converged? Maximum Force 0.043813 0.000450 NO RMS Force 0.006823 0.000300 NO Maximum Displacement 0.894637 0.001800 NO RMS Displacement 0.192967 0.001200 NO Predicted change in Energy=-3.231684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252119 -1.397212 1.226831 2 6 0 -0.657414 -0.123445 1.615065 3 1 0 -0.608722 -2.300401 1.709838 4 1 0 -1.372554 0.026202 2.425920 5 6 0 0.570021 -1.525055 0.126331 6 1 0 0.739194 -2.504913 -0.304300 7 6 0 -0.247418 0.972861 0.893466 8 1 0 -0.687111 1.933198 1.093081 9 6 0 1.520577 -0.442770 -0.138014 10 6 0 1.034496 0.923483 0.209523 11 6 0 2.742211 -0.721590 -0.622360 12 6 0 1.734626 2.035614 -0.076535 13 1 0 2.691938 2.033337 -0.572782 14 1 0 1.397761 3.027672 0.179269 15 1 0 3.501514 0.034007 -0.783470 16 1 0 3.075514 -1.717762 -0.883064 17 16 0 -1.220613 0.300824 -1.146812 18 8 0 -2.391754 0.534527 -0.347127 19 8 0 -0.638889 -1.027337 -1.252305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391932 0.000000 3 H 1.084533 2.179562 0.000000 4 H 2.172395 1.091469 2.551332 0.000000 5 C 1.379622 2.384834 2.120870 3.386459 0.000000 6 H 2.134026 3.362420 2.432171 4.280202 1.083599 7 C 2.393408 1.375023 3.392823 2.123796 2.737935 8 H 3.361360 2.122058 4.279006 2.425474 3.804537 9 C 2.432327 2.814054 3.376280 3.894085 1.464506 10 C 2.841816 2.436014 3.917210 3.392848 2.493591 11 C 3.583571 4.113551 4.377276 5.175181 2.434030 12 C 4.174950 3.639354 5.242464 4.467055 3.751776 13 H 4.865670 4.544947 5.906437 5.435154 4.201600 14 H 4.837260 4.026759 5.895504 4.661642 4.627664 15 H 4.492155 4.803587 5.344164 5.835819 3.442683 16 H 3.953169 4.766261 4.542709 5.811721 2.708046 17 S 3.074978 2.850467 3.911679 3.586491 2.856763 18 O 3.284357 2.700196 3.930283 2.997825 3.638427 19 O 2.536241 3.006522 3.224267 3.895838 1.899953 6 7 8 9 10 6 H 0.000000 7 C 3.808276 0.000000 8 H 4.866606 1.074906 0.000000 9 C 2.211481 2.488729 3.469107 0.000000 10 C 3.479241 1.453795 2.182689 1.491209 0.000000 11 C 2.700644 3.755899 4.663785 1.343399 2.512884 12 C 4.653939 2.449254 2.691338 2.488369 1.344934 13 H 4.947829 3.451711 3.768700 2.773484 2.142637 14 H 5.592588 2.727442 2.525790 3.487078 2.135530 15 H 3.782345 4.212845 4.967188 2.137298 2.804172 16 H 2.532384 4.630053 5.602857 2.144419 3.512218 17 S 3.524603 2.358278 2.822479 3.014088 2.704231 18 O 4.363813 2.515827 2.633683 4.037966 3.492898 19 O 2.231828 2.959456 3.777292 2.499332 2.956832 11 12 13 14 15 11 C 0.000000 12 C 2.985854 0.000000 13 H 2.755832 1.078291 0.000000 14 H 4.062895 1.078467 1.796990 0.000000 15 H 1.083248 2.761898 2.167285 3.783473 0.000000 16 H 1.082320 4.066485 3.783405 5.144176 1.805572 17 S 4.126057 3.590045 4.317310 4.006254 4.743595 18 O 5.292559 4.399261 5.304835 4.566540 5.930559 19 O 3.452846 4.049404 4.574263 4.758197 4.299906 16 17 18 19 16 H 0.000000 17 S 4.754046 0.000000 18 O 5.937260 1.437249 0.000000 19 O 3.796026 1.453803 2.516208 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233318 -1.437405 1.293048 2 6 0 -0.644199 -0.181936 1.731738 3 1 0 -0.562429 -2.359793 1.758984 4 1 0 -1.336237 -0.067169 2.567930 5 6 0 0.556507 -1.520144 0.164913 6 1 0 0.726024 -2.484094 -0.300116 7 6 0 -0.271695 0.941379 1.031671 8 1 0 -0.718368 1.888717 1.273452 9 6 0 1.483433 -0.416506 -0.095025 10 6 0 0.989284 0.931417 0.308241 11 6 0 2.693448 -0.662636 -0.624179 12 6 0 1.664847 2.061830 0.035057 13 1 0 2.606489 2.088536 -0.489643 14 1 0 1.322221 3.040713 0.330839 15 1 0 3.436916 0.108584 -0.785115 16 1 0 3.032421 -1.645538 -0.924874 17 16 0 -1.297356 0.316265 -0.997794 18 8 0 -2.446646 0.508630 -0.156478 19 8 0 -0.700752 -0.999403 -1.160965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5362132 1.0090804 0.9242576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9008782407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996025 -0.067798 0.051789 -0.025622 Ang= -10.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.241519223130E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0007 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 0.000013725 -0.020843587 0.010239473 2 6 -0.010444142 0.006936683 0.015743501 3 1 -0.006096948 0.000837479 0.002080846 4 1 -0.003500828 -0.003745173 0.000082236 5 6 0.000458963 -0.013590232 -0.000503304 6 1 0.003483406 -0.004360903 -0.004088069 7 6 0.012828145 0.007042568 0.001633125 8 1 -0.002531649 0.008624925 0.000733107 9 6 0.014978262 0.009015803 -0.009497230 10 6 0.017229630 0.004938847 -0.009583613 11 6 -0.001075035 0.003540099 0.000830017 12 6 -0.000401357 -0.001350288 -0.000545652 13 1 -0.000155375 -0.000289012 0.000097986 14 1 -0.000123250 0.000115647 0.000328739 15 1 -0.000554494 -0.000592844 -0.000040816 16 1 -0.000945675 0.000832328 0.000603860 17 16 -0.016765430 0.012333687 0.018702963 18 8 -0.018595827 0.004401017 -0.017526099 19 8 0.012197878 -0.013847043 -0.009291072 ------------------------------------------------------------------- Cartesian Forces: Max 0.020843587 RMS 0.008639647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055461097 RMS 0.010681086 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.91D-03 DEPred=-3.23D-02 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.02D+00 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00781 0.00865 0.01006 0.01258 Eigenvalues --- 0.01505 0.01671 0.01755 0.02182 0.02937 Eigenvalues --- 0.02937 0.02977 0.02978 0.03509 0.05509 Eigenvalues --- 0.10691 0.12033 0.14585 0.15050 0.15901 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16466 Eigenvalues --- 0.19068 0.21428 0.22791 0.23638 0.25001 Eigenvalues --- 0.25057 0.28743 0.30001 0.31717 0.32769 Eigenvalues --- 0.32918 0.33165 0.34837 0.35299 0.35789 Eigenvalues --- 0.35803 0.35858 0.35901 0.36024 0.36943 Eigenvalues --- 0.54318 0.58158 0.59025 0.928701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64579275D-02 EMin= 3.05597483D-03 Quartic linear search produced a step of -0.36769. Iteration 1 RMS(Cart)= 0.11557071 RMS(Int)= 0.04060800 Iteration 2 RMS(Cart)= 0.05347929 RMS(Int)= 0.01600766 Iteration 3 RMS(Cart)= 0.03019520 RMS(Int)= 0.00353803 Iteration 4 RMS(Cart)= 0.00212840 RMS(Int)= 0.00305657 Iteration 5 RMS(Cart)= 0.00000889 RMS(Int)= 0.00305656 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00305656 Iteration 1 RMS(Cart)= 0.00112302 RMS(Int)= 0.00025180 Iteration 2 RMS(Cart)= 0.00012104 RMS(Int)= 0.00026363 Iteration 3 RMS(Cart)= 0.00001304 RMS(Int)= 0.00026624 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00026654 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00026657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 0.01903 -0.02271 0.06458 0.04049 2.67086 R2 2.04947 0.00223 -0.00354 0.01284 0.00930 2.05877 R3 2.60711 0.01483 0.05144 -0.06853 -0.01808 2.58903 R4 2.06258 0.00184 -0.00501 0.01551 0.01050 2.07308 R5 2.59842 0.02522 0.05523 -0.07697 -0.02201 2.57641 R6 2.04770 0.00611 0.00885 -0.00511 0.00374 2.05144 R7 2.76751 0.02219 0.02459 -0.00608 0.01780 2.78531 R8 3.59039 0.00563 0.00000 0.00000 0.00000 3.59039 R9 2.03128 0.00888 0.01197 -0.00918 0.00279 2.03407 R10 2.74727 0.00916 0.01709 -0.00812 0.00881 2.75608 R11 4.45650 0.01932 0.00000 0.00000 0.00000 4.45650 R12 2.81798 -0.00723 -0.00196 -0.00836 -0.01115 2.80683 R13 2.53866 -0.00363 -0.00655 0.01439 0.00784 2.54649 R14 2.54156 -0.00159 -0.00510 0.01132 0.00622 2.54778 R15 2.04704 -0.00080 -0.00087 0.00102 0.00015 2.04719 R16 2.04529 -0.00120 -0.00024 -0.00140 -0.00163 2.04365 R17 2.03768 -0.00018 0.00118 -0.00268 -0.00149 2.03618 R18 2.03801 0.00022 0.00051 -0.00061 -0.00010 2.03791 R19 2.71601 0.00612 0.00910 -0.01666 -0.00755 2.70846 R20 2.74729 0.03257 0.11742 -0.21071 -0.09286 2.65442 A1 2.14377 0.00177 0.01702 -0.03841 -0.02155 2.12222 A2 2.07236 -0.01355 -0.01387 -0.00663 -0.02092 2.05145 A3 2.06466 0.01165 -0.00242 0.04257 0.04060 2.10525 A4 2.12170 -0.00357 0.01640 -0.04128 -0.02470 2.09700 A5 2.09027 -0.00081 -0.00912 0.00271 -0.00594 2.08433 A6 2.06681 0.00435 -0.00568 0.03311 0.02745 2.09426 A7 2.08729 0.00591 -0.01179 0.02194 0.01539 2.10268 A8 2.05137 0.00786 -0.03668 0.07454 0.04847 2.09984 A9 1.74707 -0.00905 0.06383 -0.12398 -0.06520 1.68188 A10 2.08886 -0.01280 -0.01944 -0.01979 -0.03485 2.05401 A11 1.61867 0.00496 0.01668 -0.00533 0.01614 1.63481 A12 1.65933 0.00048 0.04716 -0.09119 -0.04955 1.60978 A13 2.08621 -0.00242 -0.02151 0.01231 -0.00274 2.08347 A14 2.07457 0.00785 -0.03055 0.06217 0.04063 2.11519 A15 2.06963 -0.00506 -0.01388 -0.01174 -0.01894 2.05069 A16 2.00804 0.00533 -0.00616 0.00111 -0.00518 2.00286 A17 2.09662 0.00032 0.00425 0.00610 0.01037 2.10699 A18 2.17804 -0.00559 0.00196 -0.00718 -0.00510 2.17294 A19 2.01328 -0.00530 -0.00997 -0.00102 -0.01008 2.00320 A20 2.13057 0.00330 0.00011 0.01313 0.01280 2.14338 A21 2.13928 0.00202 0.00987 -0.01210 -0.00268 2.13661 A22 2.14870 0.00059 0.00141 -0.00021 0.00120 2.14990 A23 2.16267 -0.00101 -0.00186 0.00061 -0.00125 2.16141 A24 1.97178 0.00042 0.00045 -0.00040 0.00005 1.97183 A25 2.16313 -0.00026 -0.00226 0.00383 0.00157 2.16470 A26 2.15029 -0.00007 0.00209 -0.00419 -0.00210 2.14818 A27 1.96970 0.00033 0.00019 0.00032 0.00051 1.97021 A28 2.11178 0.02231 -0.04670 0.14374 0.09704 2.20882 A29 2.02781 0.02266 -0.03741 0.14895 0.09525 2.12306 D1 -0.01444 -0.00095 0.00494 -0.00389 0.00255 -0.01189 D2 -3.05359 -0.00078 -0.02855 0.05727 0.03232 -3.02127 D3 3.05151 -0.00247 0.02108 -0.04101 -0.02036 3.03115 D4 0.01236 -0.00231 -0.01241 0.02015 0.00942 0.02178 D5 -2.93581 -0.00156 -0.04419 0.08572 0.04576 -2.89005 D6 0.55889 -0.00189 0.08795 -0.14454 -0.05569 0.50319 D7 -1.20730 0.00044 0.01140 0.01056 0.02884 -1.17846 D8 0.13361 -0.00339 -0.02841 0.04686 0.02040 0.15400 D9 -2.65488 -0.00372 0.10374 -0.18340 -0.08106 -2.73594 D10 1.86212 -0.00139 0.02718 -0.02830 0.00347 1.86559 D11 2.96672 0.00021 0.05163 -0.08063 -0.02916 2.93756 D12 -0.52281 0.00039 -0.07882 0.11659 0.03536 -0.48745 D13 -0.07563 0.00082 0.01904 -0.01709 0.00361 -0.07202 D14 2.71802 0.00100 -0.11140 0.18013 0.06814 2.78615 D15 -0.60481 -0.00127 -0.07843 0.13173 0.05266 -0.55215 D16 2.50495 0.00052 -0.07698 0.13240 0.05574 2.56069 D17 2.89021 -0.00553 0.05047 -0.10752 -0.05598 2.83423 D18 -0.28321 -0.00375 0.05193 -0.10685 -0.05290 -0.33611 D19 1.21332 -0.00965 0.00897 -0.04524 -0.04279 1.17053 D20 -1.96010 -0.00786 0.01043 -0.04457 -0.03970 -1.99981 D21 1.02531 -0.02026 -0.06697 -0.19634 -0.26126 0.76405 D22 3.13213 -0.01447 -0.05779 -0.19506 -0.25218 2.87994 D23 -1.05439 -0.02670 -0.06625 -0.22548 -0.29054 -1.34493 D24 0.43509 0.00172 0.08405 -0.11634 -0.03056 0.40453 D25 -2.69650 -0.00090 0.07826 -0.11740 -0.03824 -2.73474 D26 -3.05112 0.00240 -0.04826 0.08364 0.03576 -3.01536 D27 0.10048 -0.00022 -0.05405 0.08258 0.02808 0.12856 D28 0.11294 -0.00346 -0.00690 -0.00798 -0.01523 0.09771 D29 -3.03871 -0.00081 -0.00105 -0.00675 -0.00749 -3.04620 D30 -2.99513 -0.00547 -0.00847 -0.00897 -0.01877 -3.01390 D31 0.13641 -0.00283 -0.00262 -0.00775 -0.01103 0.12538 D32 -3.08041 -0.00122 -0.00911 0.01016 0.00053 -3.07988 D33 0.05077 -0.00121 -0.00796 0.00969 0.00122 0.05198 D34 0.02607 0.00098 -0.00763 0.01109 0.00397 0.03004 D35 -3.12594 0.00098 -0.00648 0.01062 0.00465 -3.12129 D36 3.12992 0.00135 0.00607 -0.00410 0.00234 3.13225 D37 0.00086 0.00158 0.00461 -0.00011 0.00487 0.00573 D38 -0.00095 -0.00141 -0.00020 -0.00532 -0.00589 -0.00684 D39 -3.13001 -0.00119 -0.00166 -0.00133 -0.00335 -3.13336 D40 -1.47979 -0.05546 -0.09708 -0.41748 -0.51456 -1.99435 Item Value Threshold Converged? Maximum Force 0.055461 0.000450 NO RMS Force 0.010577 0.000300 NO Maximum Displacement 0.886395 0.001800 NO RMS Displacement 0.169681 0.001200 NO Predicted change in Energy=-3.628610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243601 -1.396602 1.242476 2 6 0 -0.624289 -0.095828 1.643275 3 1 0 -0.677127 -2.284842 1.700724 4 1 0 -1.381174 0.040271 2.425624 5 6 0 0.605315 -1.506838 0.172785 6 1 0 0.746215 -2.462752 -0.322039 7 6 0 -0.162084 0.981604 0.947358 8 1 0 -0.594173 1.950980 1.126825 9 6 0 1.569262 -0.432522 -0.125718 10 6 0 1.111146 0.932835 0.237706 11 6 0 2.775358 -0.717280 -0.654987 12 6 0 1.821761 2.038000 -0.064536 13 1 0 2.767685 2.024299 -0.580333 14 1 0 1.503012 3.033546 0.200540 15 1 0 3.534535 0.033462 -0.838389 16 1 0 3.091201 -1.713662 -0.932496 17 16 0 -1.431679 0.248958 -0.900029 18 8 0 -2.860814 0.260383 -0.792064 19 8 0 -0.619290 -0.872771 -1.134168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413356 0.000000 3 H 1.089453 2.190405 0.000000 4 H 2.181402 1.097027 2.535215 0.000000 5 C 1.370054 2.380171 2.141155 3.378605 0.000000 6 H 2.136380 3.367947 2.479742 4.282588 1.085576 7 C 2.397832 1.363376 3.391533 2.134845 2.716837 8 H 3.367874 2.111173 4.275328 2.440709 3.782257 9 C 2.467361 2.838021 3.437039 3.929116 1.473923 10 C 2.875965 2.458761 3.961285 3.434431 2.492405 11 C 3.629870 4.150399 4.463886 5.228844 2.453099 12 C 4.215505 3.667833 5.295993 4.522235 3.755254 13 H 4.908466 4.576556 5.969811 5.494104 4.208558 14 H 4.874679 4.049676 5.940438 4.714788 4.628360 15 H 4.544160 4.844707 5.436885 5.900680 3.460538 16 H 3.993987 4.801754 4.632535 5.861347 2.728378 17 S 2.951224 2.690567 3.708558 3.332577 2.895357 18 O 3.706043 3.325629 4.178595 3.548422 4.008498 19 O 2.462514 2.884069 3.167633 3.753163 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.781529 0.000000 8 H 4.834964 1.076383 0.000000 9 C 2.199496 2.479677 3.454041 0.000000 10 C 3.460708 1.458457 2.176066 1.485310 0.000000 11 C 2.697212 3.752636 4.652763 1.347547 2.507864 12 C 4.634639 2.464861 2.695116 2.484146 1.348226 13 H 4.928153 3.464765 3.771187 2.771077 2.145835 14 H 5.572712 2.746042 2.535377 3.482020 2.137271 15 H 3.777887 4.213413 4.958343 2.141807 2.799940 16 H 2.536287 4.624085 5.590383 2.146743 3.506270 17 S 3.525715 2.358278 2.776046 3.173266 2.868463 18 O 4.543903 3.290728 3.417296 4.533178 4.158014 19 O 2.247710 2.824976 3.617497 2.449602 2.852482 11 12 13 14 15 11 C 0.000000 12 C 2.974819 0.000000 13 H 2.742606 1.077501 0.000000 14 H 4.052096 1.078415 1.796591 0.000000 15 H 1.083327 2.747838 2.148973 3.769212 0.000000 16 H 1.081455 4.054602 3.768426 5.132455 1.804949 17 S 4.323520 3.805731 4.570416 4.192563 4.971269 18 O 5.721980 5.061198 5.902223 5.264852 6.399541 19 O 3.431826 3.946572 4.491253 4.641651 4.261808 16 17 18 19 16 H 0.000000 17 S 4.930453 0.000000 18 O 6.272404 1.433253 0.000000 19 O 3.809923 1.404661 2.534858 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182128 -1.425275 1.277570 2 6 0 -0.484113 -0.130728 1.757704 3 1 0 -0.610031 -2.317377 1.733594 4 1 0 -1.172654 -0.002986 2.602134 5 6 0 0.576715 -1.518176 0.140655 6 1 0 0.644732 -2.456667 -0.400718 7 6 0 -0.039371 0.959292 1.070059 8 1 0 -0.421523 1.933802 1.320839 9 6 0 1.552113 -0.464077 -0.190892 10 6 0 1.172374 0.899027 0.260653 11 6 0 2.702597 -0.765358 -0.824531 12 6 0 1.896172 1.992281 -0.053394 13 1 0 2.798105 1.969531 -0.642467 14 1 0 1.634523 2.985687 0.274726 15 1 0 3.471420 -0.032562 -1.037883 16 1 0 2.960355 -1.758985 -1.164840 17 16 0 -1.473791 0.345812 -0.698430 18 8 0 -2.888919 0.398935 -0.477508 19 8 0 -0.722384 -0.790855 -1.039672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6380292 0.9033364 0.8331552 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 347.9384268117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 -0.001050 -0.028846 0.012877 Ang= -3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.163187092707E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 1.0005 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 -0.004151778 -0.007934893 0.019322259 2 6 -0.011442089 -0.011561064 0.017009839 3 1 -0.002080377 0.003074513 -0.000373507 4 1 0.000602601 -0.002672455 -0.001508992 5 6 0.009961595 -0.013816029 -0.006031068 6 1 0.003572669 -0.004835852 -0.001343576 7 6 -0.004857749 0.015952985 0.000425179 8 1 -0.000401871 0.010216786 0.002626319 9 6 0.015644836 0.001749263 -0.006203301 10 6 0.015185409 0.005974035 -0.011374477 11 6 -0.006108621 0.003482648 0.003168388 12 6 -0.006241835 -0.004328804 0.003083185 13 1 0.000326970 -0.000762714 -0.000142076 14 1 -0.000174999 0.000351810 0.000077466 15 1 -0.001228396 -0.000878104 -0.000234289 16 1 -0.000962627 0.000747865 0.000801235 17 16 -0.040401265 0.039080473 -0.006860569 18 8 0.006631595 0.005331302 0.005781056 19 8 0.026125932 -0.039171765 -0.018223072 ------------------------------------------------------------------- Cartesian Forces: Max 0.040401265 RMS 0.012183409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055211102 RMS 0.008533623 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.83D-03 DEPred=-3.63D-02 R= 2.16D-01 Trust test= 2.16D-01 RLast= 7.55D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.00779 0.00877 0.01091 0.01254 Eigenvalues --- 0.01511 0.01741 0.01891 0.02385 0.02937 Eigenvalues --- 0.02937 0.02975 0.02978 0.03488 0.08301 Eigenvalues --- 0.11143 0.12413 0.15345 0.15817 0.15841 Eigenvalues --- 0.15979 0.16000 0.16000 0.16006 0.16862 Eigenvalues --- 0.19107 0.19686 0.22180 0.23091 0.25023 Eigenvalues --- 0.25091 0.26466 0.28970 0.30157 0.32684 Eigenvalues --- 0.32968 0.33164 0.33796 0.35312 0.35718 Eigenvalues --- 0.35802 0.35832 0.35898 0.36024 0.36212 Eigenvalues --- 0.52823 0.58189 0.59011 0.930841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.93415877D-02 EMin= 4.12164333D-03 Quartic linear search produced a step of -0.44780. Iteration 1 RMS(Cart)= 0.08356819 RMS(Int)= 0.01620276 Iteration 2 RMS(Cart)= 0.02514205 RMS(Int)= 0.00144134 Iteration 3 RMS(Cart)= 0.00062173 RMS(Int)= 0.00139326 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00139326 Iteration 1 RMS(Cart)= 0.00013086 RMS(Int)= 0.00002832 Iteration 2 RMS(Cart)= 0.00001249 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002975 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67086 0.00627 -0.01813 0.00030 -0.01793 2.65293 R2 2.05877 -0.00184 -0.00416 -0.00430 -0.00846 2.05031 R3 2.58903 0.02430 0.00810 0.13873 0.14721 2.73624 R4 2.07308 -0.00182 -0.00470 -0.00717 -0.01187 2.06121 R5 2.57641 0.02290 0.00986 0.17014 0.17956 2.75596 R6 2.05144 0.00533 -0.00167 0.03213 0.03046 2.08190 R7 2.78531 0.01090 -0.00797 0.09816 0.09020 2.87552 R8 3.59039 0.01537 0.00000 0.00000 0.00000 3.59039 R9 2.03407 0.00980 -0.00125 0.04965 0.04840 2.08247 R10 2.75608 0.01727 -0.00395 0.06641 0.06268 2.81876 R11 4.45650 0.00585 0.00000 0.00000 0.00000 4.45650 R12 2.80683 0.00852 0.00499 -0.00757 -0.00223 2.80460 R13 2.54649 -0.00960 -0.00351 -0.02355 -0.02706 2.51944 R14 2.54778 -0.00777 -0.00279 -0.01690 -0.01968 2.52810 R15 2.04719 -0.00143 -0.00007 -0.00497 -0.00503 2.04216 R16 2.04365 -0.00118 0.00073 -0.00428 -0.00355 2.04010 R17 2.03618 0.00036 0.00067 0.00185 0.00252 2.03870 R18 2.03791 0.00040 0.00004 0.00168 0.00172 2.03963 R19 2.70846 -0.00613 0.00338 0.01421 0.01760 2.72605 R20 2.65442 0.05521 0.04159 0.31252 0.35405 3.00847 A1 2.12222 -0.00483 0.00965 0.01259 0.02186 2.14408 A2 2.05145 0.00386 0.00937 -0.04105 -0.03046 2.02099 A3 2.10525 0.00090 -0.01818 0.02738 0.00857 2.11382 A4 2.09700 -0.00114 0.01106 0.00183 0.01232 2.10932 A5 2.08433 -0.00232 0.00266 -0.00209 0.00036 2.08469 A6 2.09426 0.00335 -0.01229 0.00565 -0.00721 2.08705 A7 2.10268 -0.00141 -0.00689 0.03058 0.01699 2.11967 A8 2.09984 -0.00260 -0.02170 -0.00706 -0.03377 2.06607 A9 1.68188 0.01003 0.02919 0.05828 0.08808 1.76996 A10 2.05401 0.00374 0.01560 -0.05487 -0.04217 2.01184 A11 1.63481 0.00071 -0.00723 0.03622 0.02803 1.66285 A12 1.60978 -0.00981 0.02219 0.03009 0.05332 1.66310 A13 2.08347 0.00424 0.00123 -0.00711 -0.00821 2.07526 A14 2.11519 -0.00406 -0.01819 0.00055 -0.02009 2.09510 A15 2.05069 -0.00043 0.00848 -0.01740 -0.01070 2.03999 A16 2.00286 -0.00050 0.00232 0.00978 0.01143 2.01429 A17 2.10699 0.00127 -0.00464 0.00530 0.00097 2.10796 A18 2.17294 -0.00077 0.00228 -0.01483 -0.01220 2.16073 A19 2.00320 0.00521 0.00452 -0.01553 -0.01120 1.99200 A20 2.14338 -0.00555 -0.00573 -0.00435 -0.00999 2.13339 A21 2.13661 0.00033 0.00120 0.01988 0.02117 2.15778 A22 2.14990 0.00049 -0.00054 0.00497 0.00444 2.15434 A23 2.16141 -0.00108 0.00056 -0.00926 -0.00870 2.15271 A24 1.97183 0.00059 -0.00002 0.00429 0.00427 1.97610 A25 2.16470 -0.00099 -0.00070 -0.00725 -0.00795 2.15675 A26 2.14818 0.00045 0.00094 0.00411 0.00506 2.15324 A27 1.97021 0.00054 -0.00023 0.00314 0.00291 1.97312 A28 2.20882 0.01699 -0.04346 0.02094 -0.02252 2.18630 A29 2.12306 -0.00308 -0.04265 -0.01775 -0.05821 2.06485 D1 -0.01189 0.00176 -0.00114 0.01778 0.01626 0.00437 D2 -3.02127 0.00240 -0.01447 -0.02919 -0.04545 -3.06671 D3 3.03115 0.00098 0.00912 0.00677 0.01625 3.04740 D4 0.02178 0.00161 -0.00422 -0.04020 -0.04546 -0.02368 D5 -2.89005 -0.00101 -0.02049 -0.06309 -0.08745 -2.97750 D6 0.50319 -0.00028 0.02494 0.09011 0.11404 0.61724 D7 -1.17846 0.00566 -0.01291 0.02109 0.00729 -1.17117 D8 0.15400 -0.00214 -0.00913 -0.07482 -0.08662 0.06739 D9 -2.73594 -0.00140 0.03630 0.07838 0.11487 -2.62107 D10 1.86559 0.00454 -0.00156 0.00937 0.00812 1.87371 D11 2.93756 0.00169 0.01306 0.06684 0.08086 3.01842 D12 -0.48745 0.00061 -0.01584 -0.03409 -0.04870 -0.53615 D13 -0.07202 0.00267 -0.00162 0.02023 0.01845 -0.05357 D14 2.78615 0.00159 -0.03051 -0.08069 -0.11110 2.67505 D15 -0.55215 -0.00083 -0.02358 -0.08713 -0.11008 -0.66223 D16 2.56069 -0.00094 -0.02496 -0.07807 -0.10195 2.45874 D17 2.83423 0.00058 0.02507 0.05003 0.07089 2.90511 D18 -0.33611 0.00048 0.02369 0.05909 0.07901 -0.25710 D19 1.17053 0.00466 0.01916 -0.00214 0.01749 1.18802 D20 -1.99981 0.00455 0.01778 0.00693 0.02562 -1.97419 D21 0.76405 0.00766 0.11699 0.08588 0.20332 0.96737 D22 2.87994 0.00778 0.11293 0.13140 0.24435 3.12430 D23 -1.34493 0.01068 0.13010 0.08189 0.21140 -1.13353 D24 0.40453 -0.00118 0.01368 0.04493 0.05903 0.46356 D25 -2.73474 0.00028 0.01712 0.04540 0.06231 -2.67243 D26 -3.01536 -0.00150 -0.01601 -0.05263 -0.06756 -3.08292 D27 0.12856 -0.00004 -0.01257 -0.05217 -0.06427 0.06429 D28 0.09771 0.00233 0.00682 0.00760 0.01385 0.11155 D29 -3.04620 0.00087 0.00335 0.00710 0.01046 -3.03574 D30 -3.01390 0.00241 0.00841 -0.00226 0.00518 -3.00872 D31 0.12538 0.00094 0.00494 -0.00276 0.00179 0.12717 D32 -3.07988 -0.00040 -0.00024 -0.01812 -0.01853 -3.09841 D33 0.05198 -0.00018 -0.00054 -0.01751 -0.01823 0.03375 D34 0.03004 -0.00051 -0.00178 -0.00766 -0.00927 0.02077 D35 -3.12129 -0.00029 -0.00208 -0.00705 -0.00896 -3.13025 D36 3.13225 -0.00086 -0.00105 0.00268 0.00193 3.13418 D37 0.00573 -0.00082 -0.00218 0.00226 0.00037 0.00611 D38 -0.00684 0.00071 0.00264 0.00323 0.00558 -0.00126 D39 -3.13336 0.00075 0.00150 0.00281 0.00402 -3.12934 D40 -1.99435 0.01168 0.23042 -0.24318 -0.01276 -2.00711 Item Value Threshold Converged? Maximum Force 0.055180 0.000450 NO RMS Force 0.008447 0.000300 NO Maximum Displacement 0.569153 0.001800 NO RMS Displacement 0.102511 0.001200 NO Predicted change in Energy=-2.012079D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242112 -1.461476 1.330589 2 6 0 -0.646340 -0.168748 1.699775 3 1 0 -0.587667 -2.354372 1.840981 4 1 0 -1.333297 -0.013943 2.532750 5 6 0 0.573122 -1.549974 0.137215 6 1 0 0.814289 -2.521257 -0.323411 7 6 0 -0.210673 0.973231 0.904169 8 1 0 -0.625970 1.968813 1.129420 9 6 0 1.567556 -0.433020 -0.143774 10 6 0 1.103098 0.934278 0.198879 11 6 0 2.774607 -0.703401 -0.641192 12 6 0 1.793047 2.044389 -0.086364 13 1 0 2.747472 2.040932 -0.589301 14 1 0 1.456418 3.036129 0.174553 15 1 0 3.527297 0.050974 -0.820662 16 1 0 3.101191 -1.699995 -0.897369 17 16 0 -1.399136 0.380453 -1.044586 18 8 0 -2.816324 0.561567 -0.845160 19 8 0 -0.665320 -1.023338 -1.203956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403867 0.000000 3 H 1.084976 2.190967 0.000000 4 H 2.175139 1.090744 2.551885 0.000000 5 C 1.447957 2.415878 2.212986 3.425261 0.000000 6 H 2.230434 3.429434 2.584168 4.365364 1.101693 7 C 2.471967 1.458393 3.477454 2.210673 2.751203 8 H 3.457556 2.212438 4.381520 2.530014 3.847616 9 C 2.550758 2.893069 3.503689 3.969176 1.521658 10 C 2.971531 2.555364 4.046036 3.504583 2.540903 11 C 3.682823 4.179576 4.493526 5.236806 2.483775 12 C 4.294265 3.746848 5.360182 4.568426 3.802322 13 H 4.989033 4.651937 6.028941 5.533751 4.260309 14 H 4.944681 4.125424 6.001064 4.758839 4.670541 15 H 4.596067 4.880587 5.459210 5.905503 3.493954 16 H 4.024719 4.809767 4.640522 5.854330 2.735691 17 S 3.220692 2.898247 4.057615 3.599613 3.002167 18 O 3.931049 3.423285 4.548072 3.733746 4.112421 19 O 2.606719 3.026935 3.324052 3.927855 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.843039 0.000000 8 H 4.934145 1.101994 0.000000 9 C 2.227199 2.497564 3.493047 0.000000 10 C 3.506696 1.491625 2.219424 1.484128 0.000000 11 C 2.692291 3.756478 4.673297 1.333229 2.486293 12 C 4.675391 2.478594 2.708410 2.488312 1.337811 13 H 4.962002 3.481532 3.786728 2.776893 2.133044 14 H 5.616479 2.750832 2.527305 3.485496 2.131480 15 H 3.771478 4.218771 4.972982 2.129087 2.774245 16 H 2.496762 4.621701 5.608899 2.127244 3.483322 17 S 3.720116 2.358278 2.801245 3.205381 2.848526 18 O 4.791385 3.165286 3.267562 4.549676 4.073180 19 O 2.282184 2.938908 3.794621 2.541298 2.987893 11 12 13 14 15 11 C 0.000000 12 C 2.970124 0.000000 13 H 2.744958 1.078835 0.000000 14 H 4.048104 1.079327 1.800198 0.000000 15 H 1.080664 2.742357 2.149788 3.766981 0.000000 16 H 1.079576 4.048380 3.770220 5.126907 1.803703 17 S 4.331004 3.725172 4.489860 4.085720 4.942514 18 O 5.735873 4.901105 5.762796 5.041785 6.364183 19 O 3.500308 4.086995 4.627602 4.783443 4.345008 16 17 18 19 16 H 0.000000 17 S 4.960129 0.000000 18 O 6.335169 1.442565 0.000000 19 O 3.839070 1.592016 2.695825 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014582 -1.726628 1.143189 2 6 0 -0.430073 -0.554238 1.794121 3 1 0 -0.265778 -2.719377 1.501689 4 1 0 -1.029191 -0.602078 2.704337 5 6 0 0.670399 -1.537846 -0.118454 6 1 0 0.900717 -2.387946 -0.780277 7 6 0 -0.130425 0.742041 1.196810 8 1 0 -0.560061 1.649712 1.650614 9 6 0 1.581527 -0.328948 -0.272895 10 6 0 1.100253 0.917836 0.372506 11 6 0 2.738193 -0.425792 -0.928826 12 6 0 1.708757 2.102113 0.242324 13 1 0 2.602801 2.252388 -0.342473 14 1 0 1.361262 3.004118 0.722512 15 1 0 3.435188 0.393716 -1.030992 16 1 0 3.076422 -1.334067 -1.404350 17 16 0 -1.496129 0.456106 -0.704392 18 8 0 -2.889902 0.508831 -0.336140 19 8 0 -0.726047 -0.844505 -1.204291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4958332 0.8933372 0.8162753 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 343.0276809760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996292 -0.081427 -0.004722 -0.027392 Ang= -9.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.228020781810E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0007 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 0.013749181 0.021393762 -0.025351819 2 6 0.020493201 0.016040904 -0.028889865 3 1 -0.000006286 0.002873042 -0.003131657 4 1 0.000442708 0.000577634 -0.003584489 5 6 -0.016974886 0.016274368 0.001713938 6 1 -0.005121422 0.005132592 0.002940064 7 6 -0.018191101 -0.030392020 0.001426656 8 1 0.004258853 -0.008765902 0.000262347 9 6 -0.020619762 -0.010222108 0.005722449 10 6 -0.020276742 -0.007237591 0.010553360 11 6 0.003736219 -0.003719631 -0.001568286 12 6 0.000438650 0.003028060 -0.000429805 13 1 0.000088491 0.000377650 -0.000327621 14 1 0.000120308 0.000007949 0.000047996 15 1 0.000646921 0.000427195 -0.000526573 16 1 0.000966579 -0.000874850 -0.000490617 17 16 0.028721194 -0.039543842 0.010170921 18 8 0.013016306 -0.003149884 0.003652839 19 8 -0.005488414 0.037772671 0.027810162 ------------------------------------------------------------------- Cartesian Forces: Max 0.039543842 RMS 0.013826554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057410217 RMS 0.011084399 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 6.48D-03 DEPred=-2.01D-02 R=-3.22D-01 Trust test=-3.22D-01 RLast= 6.96D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61940. Iteration 1 RMS(Cart)= 0.06561685 RMS(Int)= 0.00479719 Iteration 2 RMS(Cart)= 0.00653584 RMS(Int)= 0.00039369 Iteration 3 RMS(Cart)= 0.00004757 RMS(Int)= 0.00039248 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00039248 Iteration 1 RMS(Cart)= 0.00009296 RMS(Int)= 0.00002052 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65293 -0.01913 0.01111 0.00000 0.01123 2.66415 R2 2.05031 -0.00384 0.00524 0.00000 0.00524 2.05555 R3 2.73624 -0.03535 -0.09118 0.00000 -0.09119 2.64506 R4 2.06121 -0.00293 0.00735 0.00000 0.00735 2.06856 R5 2.75596 -0.04902 -0.11122 0.00000 -0.11110 2.64486 R6 2.08190 -0.00688 -0.01886 0.00000 -0.01886 2.06303 R7 2.87552 -0.02426 -0.05587 0.00000 -0.05581 2.81971 R8 3.59039 -0.03207 0.00000 0.00000 0.00000 3.59039 R9 2.08247 -0.00947 -0.02998 0.00000 -0.02998 2.05249 R10 2.81876 -0.01759 -0.03882 0.00000 -0.03882 2.77994 R11 4.45650 -0.02650 0.00000 0.00000 0.00000 4.45650 R12 2.80460 0.00097 0.00138 0.00000 0.00142 2.80601 R13 2.51944 0.00665 0.01676 0.00000 0.01676 2.53620 R14 2.52810 0.00332 0.01219 0.00000 0.01219 2.54029 R15 2.04216 0.00084 0.00312 0.00000 0.00312 2.04528 R16 2.04010 0.00122 0.00220 0.00000 0.00220 2.04230 R17 2.03870 0.00023 -0.00156 0.00000 -0.00156 2.03714 R18 2.03963 -0.00002 -0.00107 0.00000 -0.00107 2.03856 R19 2.72605 -0.01268 -0.01090 0.00000 -0.01090 2.71515 R20 3.00847 -0.05741 -0.21930 0.00000 -0.21933 2.78914 A1 2.14408 -0.00407 -0.01354 0.00000 -0.01348 2.13060 A2 2.02099 0.00887 0.01887 0.00000 0.01874 2.03973 A3 2.11382 -0.00484 -0.00531 0.00000 -0.00524 2.10858 A4 2.10932 -0.00078 -0.00763 0.00000 -0.00750 2.10181 A5 2.08469 0.00407 -0.00022 0.00000 -0.00011 2.08458 A6 2.08705 -0.00335 0.00447 0.00000 0.00461 2.09166 A7 2.11967 0.00021 -0.01052 0.00000 -0.00874 2.11093 A8 2.06607 -0.00474 0.02092 0.00000 0.02203 2.08810 A9 1.76996 -0.00107 -0.05456 0.00000 -0.05446 1.71550 A10 2.01184 0.00518 0.02612 0.00000 0.02722 2.03906 A11 1.66285 -0.00268 -0.01736 0.00000 -0.01778 1.64507 A12 1.66310 0.00274 -0.03302 0.00000 -0.03302 1.63008 A13 2.07526 0.00073 0.00509 0.00000 0.00573 2.08099 A14 2.09510 -0.00302 0.01244 0.00000 0.01308 2.10818 A15 2.03999 0.00229 0.00663 0.00000 0.00718 2.04717 A16 2.01429 -0.00485 -0.00708 0.00000 -0.00680 2.00749 A17 2.10796 -0.00076 -0.00060 0.00000 -0.00072 2.10724 A18 2.16073 0.00558 0.00756 0.00000 0.00741 2.16814 A19 1.99200 0.00085 0.00693 0.00000 0.00703 1.99903 A20 2.13339 -0.00214 0.00619 0.00000 0.00614 2.13953 A21 2.15778 0.00128 -0.01311 0.00000 -0.01316 2.14462 A22 2.15434 -0.00008 -0.00275 0.00000 -0.00275 2.15159 A23 2.15271 0.00073 0.00539 0.00000 0.00539 2.15810 A24 1.97610 -0.00065 -0.00264 0.00000 -0.00264 1.97346 A25 2.15675 0.00044 0.00492 0.00000 0.00492 2.16168 A26 2.15324 -0.00013 -0.00313 0.00000 -0.00313 2.15011 A27 1.97312 -0.00030 -0.00180 0.00000 -0.00180 1.97132 A28 2.18630 -0.00364 0.01395 0.00000 0.01395 2.20025 A29 2.06485 -0.00377 0.03606 0.00000 0.03749 2.10234 D1 0.00437 0.00029 -0.01007 0.00000 -0.01013 -0.00576 D2 -3.06671 0.00147 0.02815 0.00000 0.02828 -3.03843 D3 3.04740 -0.00043 -0.01006 0.00000 -0.01014 3.03726 D4 -0.02368 0.00075 0.02816 0.00000 0.02827 0.00459 D5 -2.97750 0.00263 0.05416 0.00000 0.05467 -2.92283 D6 0.61724 -0.00026 -0.07064 0.00000 -0.07038 0.54686 D7 -1.17117 -0.00131 -0.00452 0.00000 -0.00515 -1.17632 D8 0.06739 0.00196 0.05365 0.00000 0.05413 0.12152 D9 -2.62107 -0.00093 -0.07115 0.00000 -0.07091 -2.69198 D10 1.87371 -0.00198 -0.00503 0.00000 -0.00569 1.86802 D11 3.01842 0.00017 -0.05008 0.00000 -0.05017 2.96825 D12 -0.53615 0.00072 0.03016 0.00000 0.03009 -0.50606 D13 -0.05357 0.00123 -0.01143 0.00000 -0.01149 -0.06507 D14 2.67505 0.00178 0.06882 0.00000 0.06877 2.74382 D15 -0.66223 0.00435 0.06818 0.00000 0.06798 -0.59425 D16 2.45874 0.00291 0.06315 0.00000 0.06273 2.52147 D17 2.90511 0.00271 -0.04391 0.00000 -0.04289 2.86223 D18 -0.25710 0.00127 -0.04894 0.00000 -0.04814 -0.30524 D19 1.18802 0.00352 -0.01083 0.00000 -0.01015 1.17787 D20 -1.97419 0.00208 -0.01587 0.00000 -0.01540 -1.98960 D21 0.96737 0.00150 -0.12593 0.00000 -0.12633 0.84103 D22 3.12430 0.00064 -0.15135 0.00000 -0.15155 2.97275 D23 -1.13353 0.00591 -0.13094 0.00000 -0.13060 -1.26412 D24 0.46356 -0.00247 -0.03656 0.00000 -0.03683 0.42673 D25 -2.67243 -0.00112 -0.03860 0.00000 -0.03863 -2.71106 D26 -3.08292 -0.00225 0.04184 0.00000 0.04156 -3.04135 D27 0.06429 -0.00090 0.03981 0.00000 0.03976 0.10404 D28 0.11155 0.00105 -0.00858 0.00000 -0.00838 0.10317 D29 -3.03574 -0.00033 -0.00648 0.00000 -0.00650 -3.04224 D30 -3.00872 0.00263 -0.00321 0.00000 -0.00280 -3.01152 D31 0.12717 0.00125 -0.00111 0.00000 -0.00092 0.12625 D32 -3.09841 0.00058 0.01148 0.00000 0.01158 -3.08683 D33 0.03375 0.00086 0.01129 0.00000 0.01139 0.04515 D34 0.02077 -0.00112 0.00574 0.00000 0.00564 0.02641 D35 -3.13025 -0.00085 0.00555 0.00000 0.00545 -3.12480 D36 3.13418 -0.00051 -0.00119 0.00000 -0.00131 3.13287 D37 0.00611 -0.00066 -0.00023 0.00000 -0.00035 0.00576 D38 -0.00126 0.00097 -0.00346 0.00000 -0.00334 -0.00460 D39 -3.12934 0.00082 -0.00249 0.00000 -0.00237 -3.13171 D40 -2.00711 0.01223 0.00791 0.00000 0.00791 -1.99921 Item Value Threshold Converged? Maximum Force 0.057408 0.000450 NO RMS Force 0.010286 0.000300 NO Maximum Displacement 0.360269 0.001800 NO RMS Displacement 0.065077 0.001200 NO Predicted change in Energy=-2.914210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244966 -1.420965 1.274399 2 6 0 -0.633676 -0.122678 1.662882 3 1 0 -0.646490 -2.311555 1.752755 4 1 0 -1.364835 0.020391 2.464858 5 6 0 0.593988 -1.522817 0.158625 6 1 0 0.772801 -2.485947 -0.323287 7 6 0 -0.179086 0.979670 0.930037 8 1 0 -0.604762 1.959370 1.126677 9 6 0 1.570087 -0.432487 -0.132668 10 6 0 1.109867 0.933861 0.222517 11 6 0 2.777002 -0.712152 -0.648778 12 6 0 1.813398 2.040614 -0.072749 13 1 0 2.762878 2.030324 -0.583126 14 1 0 1.488200 3.034900 0.190630 15 1 0 3.534087 0.039758 -0.830039 16 1 0 3.096910 -1.708753 -0.917933 17 16 0 -1.425766 0.298537 -0.952334 18 8 0 -2.853318 0.370920 -0.806590 19 8 0 -0.635060 -0.929752 -1.163320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409810 0.000000 3 H 1.087749 2.190759 0.000000 4 H 2.179176 1.094636 2.541866 0.000000 5 C 1.399703 2.393812 2.168443 3.396644 0.000000 6 H 2.173163 3.392357 2.520863 4.315665 1.091710 7 C 2.426102 1.399601 3.424543 2.163768 2.730415 8 H 3.402637 2.150180 4.316771 2.475495 3.807854 9 C 2.500268 2.859467 3.463947 3.945377 1.492126 10 C 2.913285 2.496170 3.994889 3.462177 2.511072 11 C 3.651481 4.162207 4.477247 5.233178 2.464676 12 C 4.246669 3.698705 5.322113 4.541136 3.773399 13 H 4.940538 4.606142 5.994334 5.510721 4.228368 14 H 4.902362 4.079238 5.965042 4.732778 4.644721 15 H 4.565480 4.859145 5.447634 5.903910 3.473223 16 H 4.007153 4.805570 4.637778 5.860066 2.730964 17 S 3.051117 2.764812 3.838927 3.429034 2.937851 18 O 3.787462 3.356894 4.314628 3.611208 4.049914 19 O 2.517128 2.939181 3.226919 3.820866 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.806233 0.000000 8 H 4.874517 1.086130 0.000000 9 C 2.211040 2.486591 3.469423 0.000000 10 C 3.479454 1.471082 2.192972 1.484878 0.000000 11 C 2.696129 3.754114 4.661072 1.342097 2.499570 12 C 4.651383 2.470056 2.700504 2.485763 1.344262 13 H 4.942128 3.471122 3.777494 2.773283 2.140966 14 H 5.590676 2.747824 2.532478 3.483389 2.135069 15 H 3.776332 4.215324 4.964245 2.136970 2.790007 16 H 2.521729 4.623284 5.598029 2.139319 3.497481 17 S 3.603158 2.358278 2.784726 3.190828 2.865894 18 O 4.641553 3.246224 3.364030 4.546003 4.133135 19 O 2.260414 2.869834 3.686737 2.484389 2.904887 11 12 13 14 15 11 C 0.000000 12 C 2.972888 0.000000 13 H 2.743298 1.078008 0.000000 14 H 4.050434 1.078762 1.797964 0.000000 15 H 1.082313 2.745485 2.148973 3.768063 0.000000 16 H 1.080740 4.052097 3.768868 5.130215 1.804477 17 S 4.333232 3.781625 4.547542 4.157553 4.968105 18 O 5.735717 5.010453 5.860479 5.190378 6.396028 19 O 3.457495 4.000921 4.543639 4.696795 4.293346 16 17 18 19 16 H 0.000000 17 S 4.948231 0.000000 18 O 6.304177 1.436797 0.000000 19 O 3.820295 1.475949 2.596088 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128162 -1.539665 1.233987 2 6 0 -0.470351 -0.285435 1.779310 3 1 0 -0.494219 -2.472635 1.656796 4 1 0 -1.127681 -0.221217 2.652248 5 6 0 0.609598 -1.532257 0.044523 6 1 0 0.737461 -2.443790 -0.542496 7 6 0 -0.071747 0.883107 1.120138 8 1 0 -0.470210 1.838994 1.447533 9 6 0 1.566034 -0.418818 -0.223662 10 6 0 1.150300 0.906405 0.301517 11 6 0 2.720993 -0.646927 -0.868070 12 6 0 1.835009 2.036608 0.054825 13 1 0 2.736348 2.076058 -0.535205 14 1 0 1.542574 3.000488 0.441016 15 1 0 3.465905 0.118994 -1.040906 16 1 0 3.007636 -1.612547 -1.259751 17 16 0 -1.483351 0.389036 -0.703250 18 8 0 -2.892125 0.447016 -0.426879 19 8 0 -0.724655 -0.812895 -1.100951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5843364 0.8974810 0.8257508 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 345.9607168436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999491 -0.030521 -0.001654 -0.009166 Ang= -3.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998531 0.050925 0.002990 0.018243 Ang= 6.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.979416107037E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006812878 0.002184617 -0.001842441 2 6 0.003218846 0.005179083 -0.003822964 3 1 -0.001274482 0.003103812 -0.001569384 4 1 0.000538697 -0.001400140 -0.002527141 5 6 -0.002131353 -0.001444508 0.001433900 6 1 0.000258636 -0.000606000 0.000524254 7 6 -0.012057615 -0.007029390 0.004581025 8 1 0.001495727 0.002629006 0.001737856 9 6 0.000685925 -0.003535482 -0.001398629 10 6 0.000574339 0.000745776 -0.002835647 11 6 -0.002521632 0.000728832 0.001341330 12 6 -0.003742621 -0.001576891 0.001739873 13 1 0.000242637 -0.000336342 -0.000167101 14 1 -0.000064348 0.000206597 0.000049356 15 1 -0.000516222 -0.000389745 -0.000326538 16 1 -0.000248285 0.000134562 0.000291324 17 16 -0.003470636 -0.000616697 -0.004305872 18 8 0.010155551 0.001961589 0.004909261 19 8 0.002043958 0.000061322 0.002187538 ------------------------------------------------------------------- Cartesian Forces: Max 0.012057615 RMS 0.003217566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012323730 RMS 0.003461367 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.00781 0.00908 0.01155 0.01267 Eigenvalues --- 0.01516 0.01743 0.01981 0.02799 0.02937 Eigenvalues --- 0.02938 0.02976 0.02979 0.03522 0.06231 Eigenvalues --- 0.11494 0.13064 0.15125 0.15779 0.15867 Eigenvalues --- 0.15998 0.16000 0.16000 0.16004 0.17361 Eigenvalues --- 0.19271 0.21783 0.22898 0.23364 0.24954 Eigenvalues --- 0.25058 0.28819 0.30128 0.31991 0.32740 Eigenvalues --- 0.33091 0.33438 0.35287 0.35625 0.35801 Eigenvalues --- 0.35828 0.35894 0.36006 0.36041 0.46189 Eigenvalues --- 0.57521 0.58212 0.59253 0.928681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.94252230D-03 EMin= 4.95967115D-03 Quartic linear search produced a step of -0.00226. Iteration 1 RMS(Cart)= 0.08100376 RMS(Int)= 0.00470243 Iteration 2 RMS(Cart)= 0.00726024 RMS(Int)= 0.00047925 Iteration 3 RMS(Cart)= 0.00006281 RMS(Int)= 0.00047757 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047757 Iteration 1 RMS(Cart)= 0.00016479 RMS(Int)= 0.00003668 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00003830 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00003864 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66415 -0.00221 0.00002 0.00164 0.00160 2.66576 R2 2.05555 -0.00276 0.00001 -0.00751 -0.00750 2.04804 R3 2.64506 -0.00380 -0.00013 -0.01100 -0.01098 2.63408 R4 2.06856 -0.00239 0.00001 -0.00671 -0.00670 2.06187 R5 2.64486 -0.01139 -0.00016 -0.02584 -0.02620 2.61866 R6 2.06303 0.00035 -0.00003 0.00196 0.00193 2.06497 R7 2.81971 -0.00412 -0.00008 -0.00836 -0.00851 2.81120 R8 3.59039 -0.00186 0.00000 0.00000 0.00000 3.59039 R9 2.05249 0.00210 -0.00004 0.00882 0.00878 2.06127 R10 2.77994 0.00280 -0.00005 0.00947 0.00918 2.78912 R11 4.45650 -0.00656 0.00000 0.00000 0.00000 4.45650 R12 2.80601 0.00533 0.00000 0.01480 0.01457 2.82058 R13 2.53620 -0.00356 0.00002 -0.00831 -0.00829 2.52791 R14 2.54029 -0.00363 0.00002 -0.00743 -0.00741 2.53288 R15 2.04528 -0.00058 0.00000 -0.00202 -0.00202 2.04326 R16 2.04230 -0.00027 0.00000 -0.00115 -0.00115 2.04116 R17 2.03714 0.00030 0.00000 0.00071 0.00071 2.03785 R18 2.03856 0.00022 0.00000 0.00064 0.00064 2.03920 R19 2.71515 -0.00949 -0.00002 -0.00933 -0.00935 2.70580 R20 2.78914 -0.00284 -0.00031 0.00606 0.00585 2.79499 A1 2.13060 -0.00471 -0.00002 -0.02898 -0.02926 2.10134 A2 2.03973 0.00618 0.00003 0.03023 0.02967 2.06940 A3 2.10858 -0.00154 -0.00001 -0.00591 -0.00629 2.10229 A4 2.10181 -0.00128 -0.00001 -0.01704 -0.01703 2.08479 A5 2.08458 0.00078 0.00000 0.01355 0.01278 2.09736 A6 2.09166 0.00042 0.00001 -0.00035 -0.00029 2.09136 A7 2.11093 -0.00090 -0.00002 0.00057 -0.00014 2.11079 A8 2.08810 -0.00361 0.00003 -0.00833 -0.00843 2.07967 A9 1.71550 0.00533 -0.00008 0.00063 -0.00039 1.71511 A10 2.03906 0.00456 0.00003 0.02513 0.02447 2.06353 A11 1.64507 -0.00078 -0.00002 -0.01020 -0.00883 1.63623 A12 1.63008 -0.00473 -0.00005 -0.04492 -0.04576 1.58432 A13 2.08099 0.00286 0.00001 0.01543 0.01574 2.09673 A14 2.10818 -0.00369 0.00002 -0.00561 -0.00655 2.10163 A15 2.04717 0.00075 0.00001 -0.00139 -0.00118 2.04600 A16 2.00749 -0.00250 -0.00001 0.00439 0.00356 2.01105 A17 2.10724 0.00064 0.00000 -0.00426 -0.00387 2.10337 A18 2.16814 0.00184 0.00001 -0.00003 0.00040 2.16855 A19 1.99903 0.00327 0.00001 0.02216 0.02121 2.02024 A20 2.13953 -0.00415 0.00001 -0.02097 -0.02062 2.11891 A21 2.14462 0.00088 -0.00002 -0.00128 -0.00099 2.14363 A22 2.15159 0.00027 0.00000 0.00164 0.00163 2.15322 A23 2.15810 -0.00040 0.00001 -0.00287 -0.00287 2.15523 A24 1.97346 0.00013 0.00000 0.00128 0.00127 1.97473 A25 2.16168 -0.00046 0.00001 -0.00279 -0.00278 2.15890 A26 2.15011 0.00023 0.00000 0.00112 0.00112 2.15123 A27 1.97132 0.00022 0.00000 0.00165 0.00165 1.97297 A28 2.20025 0.00834 0.00002 0.04540 0.04542 2.24568 A29 2.10234 -0.00383 0.00005 -0.00908 -0.01165 2.09068 D1 -0.00576 0.00118 -0.00001 0.01131 0.01108 0.00532 D2 -3.03843 0.00204 0.00004 0.05181 0.05142 -2.98702 D3 3.03726 0.00043 -0.00001 -0.04237 -0.04236 2.99490 D4 0.00459 0.00129 0.00004 -0.00187 -0.00202 0.00257 D5 -2.92283 0.00053 0.00007 0.01268 0.01277 -2.91006 D6 0.54686 -0.00047 -0.00010 -0.05328 -0.05355 0.49331 D7 -1.17632 0.00275 0.00000 0.00105 0.00196 -1.17436 D8 0.12152 -0.00041 0.00007 -0.04171 -0.04207 0.07945 D9 -2.69198 -0.00140 -0.00010 -0.10767 -0.10840 -2.80037 D10 1.86802 0.00181 -0.00001 -0.05334 -0.05288 1.81514 D11 2.96825 0.00112 -0.00007 0.04977 0.04949 3.01774 D12 -0.50606 0.00101 0.00004 0.07856 0.07831 -0.42775 D13 -0.06507 0.00209 -0.00002 0.09110 0.09103 0.02597 D14 2.74382 0.00198 0.00010 0.11989 0.11985 2.86367 D15 -0.59425 0.00157 0.00010 0.04385 0.04388 -0.55037 D16 2.52147 0.00085 0.00009 0.04779 0.04806 2.56953 D17 2.86223 0.00154 -0.00006 -0.01524 -0.01633 2.84590 D18 -0.30524 0.00082 -0.00007 -0.01130 -0.01215 -0.31738 D19 1.17787 0.00432 -0.00002 0.01648 0.01566 1.19353 D20 -1.98960 0.00360 -0.00002 0.02042 0.01984 -1.96976 D21 0.84103 0.00519 -0.00017 0.07760 0.07776 0.91880 D22 2.97275 0.00504 -0.00021 0.07607 0.07564 3.04839 D23 -1.26412 0.00902 -0.00018 0.09520 0.09507 -1.16905 D24 0.42673 -0.00206 -0.00005 -0.08946 -0.08927 0.33746 D25 -2.71106 -0.00052 -0.00005 -0.06331 -0.06331 -2.77437 D26 -3.04135 -0.00175 0.00006 -0.05808 -0.05810 -3.09945 D27 0.10404 -0.00021 0.00006 -0.03194 -0.03214 0.07191 D28 0.10317 0.00188 -0.00001 0.03226 0.03215 0.13533 D29 -3.04224 0.00033 -0.00001 0.00598 0.00574 -3.03650 D30 -3.01152 0.00266 -0.00001 0.02823 0.02786 -2.98366 D31 0.12625 0.00110 0.00000 0.00195 0.00145 0.12770 D32 -3.08683 0.00006 0.00002 -0.00873 -0.00884 -3.09567 D33 0.04515 0.00029 0.00002 -0.00314 -0.00325 0.04190 D34 0.02641 -0.00080 0.00001 -0.00435 -0.00422 0.02219 D35 -3.12480 -0.00057 0.00001 0.00124 0.00137 -3.12343 D36 3.13287 -0.00082 0.00000 -0.01509 -0.01485 3.11802 D37 0.00576 -0.00083 0.00000 -0.01396 -0.01371 -0.00795 D38 -0.00460 0.00084 -0.00001 0.01318 0.01293 0.00833 D39 -3.13171 0.00083 0.00000 0.01432 0.01407 -3.11764 D40 -1.99921 0.01232 0.00001 0.14447 0.14448 -1.85473 Item Value Threshold Converged? Maximum Force 0.012324 0.000450 NO RMS Force 0.003421 0.000300 NO Maximum Displacement 0.389556 0.001800 NO RMS Displacement 0.086347 0.001200 NO Predicted change in Energy=-3.917125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238053 -1.430291 1.282049 2 6 0 -0.644146 -0.136696 1.671478 3 1 0 -0.695013 -2.306014 1.728003 4 1 0 -1.419953 -0.023700 2.430318 5 6 0 0.620684 -1.559345 0.191704 6 1 0 0.790405 -2.531371 -0.277792 7 6 0 -0.194458 0.973623 0.974885 8 1 0 -0.597028 1.961880 1.200891 9 6 0 1.560512 -0.450782 -0.125842 10 6 0 1.068751 0.916968 0.213644 11 6 0 2.762233 -0.709281 -0.653590 12 6 0 1.737843 2.031439 -0.113137 13 1 0 2.673431 2.032020 -0.649406 14 1 0 1.399727 3.022522 0.147413 15 1 0 3.496537 0.056006 -0.863896 16 1 0 3.099415 -1.702979 -0.909638 17 16 0 -1.270944 0.322972 -1.019936 18 8 0 -2.647174 0.566294 -0.708523 19 8 0 -0.571510 -0.972024 -1.166071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410658 0.000000 3 H 1.083779 2.170650 0.000000 4 H 2.166542 1.091092 2.495544 0.000000 5 C 1.393893 2.411111 2.156105 3.396144 0.000000 6 H 2.168688 3.404711 2.506086 4.302088 1.092734 7 C 2.423851 1.385737 3.402022 2.148203 2.773761 8 H 3.412078 2.151208 4.301438 2.476131 3.860092 9 C 2.485244 2.861735 3.459194 3.949624 1.487624 10 C 2.891169 2.483849 3.973885 3.462968 2.516619 11 C 3.642564 4.163797 4.491557 5.241296 2.454254 12 C 4.223066 3.682326 5.303025 4.545814 3.772890 13 H 4.918827 4.593054 5.984732 5.519644 4.221271 14 H 4.878244 4.059661 5.939654 4.737269 4.647835 15 H 4.556459 4.859064 5.464994 5.918620 3.463261 16 H 4.002068 4.809329 4.660309 5.865148 2.716191 17 S 3.072447 2.801406 3.846353 3.470826 2.930775 18 O 3.708449 3.189156 4.242375 3.421475 4.000955 19 O 2.512866 2.958839 3.189114 3.814864 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.850213 0.000000 8 H 4.929583 1.090777 0.000000 9 C 2.223737 2.514051 3.498020 0.000000 10 C 3.494285 1.475939 2.200300 1.492589 0.000000 11 C 2.710966 3.771753 4.675343 1.337711 2.502931 12 C 4.663044 2.456940 2.680136 2.488579 1.340341 13 H 4.950597 3.461692 3.758247 2.770742 2.136163 14 H 5.603373 2.724725 2.494355 3.487744 2.132437 15 H 3.789615 4.224521 4.965176 2.133013 2.792219 16 H 2.533177 4.643837 5.616869 2.133203 3.499926 17 S 3.598223 2.358278 2.841172 3.068427 2.710853 18 O 4.647366 3.002598 3.129956 4.367904 3.844667 19 O 2.252868 2.917430 3.769742 2.428845 2.856984 11 12 13 14 15 11 C 0.000000 12 C 2.975401 0.000000 13 H 2.742742 1.078383 0.000000 14 H 4.052700 1.079098 1.799538 0.000000 15 H 1.081247 2.749360 2.151311 3.770884 0.000000 16 H 1.080133 4.053908 3.768209 5.131924 1.803836 17 S 4.179267 3.576862 4.314653 3.972752 4.777498 18 O 5.558039 4.661492 5.519120 4.810727 6.166824 19 O 3.383121 3.932247 4.452063 4.644072 4.206799 16 17 18 19 16 H 0.000000 17 S 4.818369 0.000000 18 O 6.181693 1.431849 0.000000 19 O 3.751765 1.479046 2.623767 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117003 -1.635286 1.148385 2 6 0 -0.558514 -0.439317 1.752274 3 1 0 -0.504359 -2.592001 1.478883 4 1 0 -1.290829 -0.484688 2.559825 5 6 0 0.678447 -1.551425 0.006823 6 1 0 0.864353 -2.431071 -0.614248 7 6 0 -0.204722 0.786174 1.210730 8 1 0 -0.638453 1.705453 1.606455 9 6 0 1.544216 -0.357337 -0.187143 10 6 0 1.010767 0.914570 0.383387 11 6 0 2.722132 -0.466632 -0.811674 12 6 0 1.605762 2.100850 0.195679 13 1 0 2.505704 2.233808 -0.383404 14 1 0 1.238276 3.021312 0.622479 15 1 0 3.405601 0.361105 -0.941353 16 1 0 3.089085 -1.390403 -1.234381 17 16 0 -1.369746 0.383463 -0.799747 18 8 0 -2.734191 0.500549 -0.381688 19 8 0 -0.620803 -0.834112 -1.179447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5329631 0.9555700 0.8731556 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 348.0862387891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999182 -0.029623 0.019926 -0.018980 Ang= -4.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718495022170E-02 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002853378 -0.001439565 -0.001312624 2 6 -0.001200751 0.000525167 -0.001799003 3 1 -0.000521671 -0.000264061 0.000877131 4 1 0.000075218 -0.000581159 0.001190601 5 6 -0.005711982 0.001328450 0.001155372 6 1 0.001970036 0.000348959 0.001185668 7 6 -0.000850991 -0.002848315 -0.005838895 8 1 0.000982329 -0.000197630 0.000076040 9 6 -0.000960270 0.001704011 0.002181513 10 6 0.003155893 -0.001867847 0.003579597 11 6 0.001917533 0.000706915 -0.000776653 12 6 0.000527965 0.001513331 -0.000529432 13 1 0.000170257 0.000216654 -0.000550216 14 1 0.000149453 0.000288127 -0.000061256 15 1 0.000171761 -0.000057935 -0.000456030 16 1 0.000317175 -0.000324461 0.000201123 17 16 -0.002052141 -0.002438577 0.003401818 18 8 0.003158385 -0.000868284 -0.001263058 19 8 -0.004151579 0.004256221 -0.001261698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838895 RMS 0.001961411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004159175 RMS 0.001498785 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -2.61D-03 DEPred=-3.92D-03 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 4.2426D-01 1.0872D+00 Trust test= 6.66D-01 RLast= 3.62D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00803 0.00876 0.01200 0.01351 Eigenvalues --- 0.01578 0.01752 0.02007 0.02856 0.02936 Eigenvalues --- 0.02939 0.02971 0.02977 0.03389 0.06656 Eigenvalues --- 0.11691 0.12758 0.15127 0.15557 0.15789 Eigenvalues --- 0.15991 0.16000 0.16000 0.16007 0.18425 Eigenvalues --- 0.19680 0.21711 0.22474 0.24497 0.24868 Eigenvalues --- 0.25159 0.28875 0.30075 0.32664 0.32897 Eigenvalues --- 0.33071 0.34005 0.34823 0.35536 0.35801 Eigenvalues --- 0.35827 0.35890 0.36014 0.36076 0.44402 Eigenvalues --- 0.57419 0.58380 0.60950 0.917681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.70831995D-04 EMin= 4.81710532D-03 Quartic linear search produced a step of -0.20940. Iteration 1 RMS(Cart)= 0.04150354 RMS(Int)= 0.00077664 Iteration 2 RMS(Cart)= 0.00102154 RMS(Int)= 0.00020515 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00020515 Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66576 -0.00061 -0.00034 0.00002 -0.00035 2.66541 R2 2.04804 0.00079 0.00157 -0.00081 0.00076 2.04881 R3 2.63408 -0.00341 0.00230 -0.00859 -0.00647 2.62760 R4 2.06187 0.00071 0.00140 -0.00072 0.00068 2.06255 R5 2.61866 0.00096 0.00549 -0.00288 0.00274 2.62141 R6 2.06497 -0.00051 -0.00040 0.00044 0.00003 2.06500 R7 2.81120 0.00255 0.00178 0.00641 0.00807 2.81927 R8 3.59039 0.00286 0.00000 0.00000 0.00000 3.59039 R9 2.06127 -0.00053 -0.00184 0.00307 0.00123 2.06250 R10 2.78912 -0.00120 -0.00192 0.00280 0.00102 2.79014 R11 4.45650 -0.00159 0.00000 0.00000 0.00000 4.45650 R12 2.82058 -0.00355 -0.00305 -0.00306 -0.00611 2.81448 R13 2.52791 0.00251 0.00174 0.00020 0.00194 2.52985 R14 2.53288 0.00238 0.00155 0.00038 0.00193 2.53481 R15 2.04326 0.00016 0.00042 -0.00044 -0.00002 2.04324 R16 2.04116 0.00035 0.00024 0.00023 0.00047 2.04162 R17 2.03785 0.00042 -0.00015 0.00117 0.00102 2.03887 R18 2.03920 0.00020 -0.00013 0.00069 0.00056 2.03976 R19 2.70580 -0.00346 0.00196 -0.00599 -0.00403 2.70177 R20 2.79499 -0.00338 -0.00123 -0.00039 -0.00161 2.79338 A1 2.10134 0.00055 0.00613 -0.00885 -0.00270 2.09864 A2 2.06940 -0.00220 -0.00621 -0.00321 -0.00956 2.05983 A3 2.10229 0.00162 0.00132 0.00698 0.00834 2.11063 A4 2.08479 -0.00087 0.00357 -0.00654 -0.00318 2.08161 A5 2.09736 0.00017 -0.00268 0.00224 -0.00033 2.09703 A6 2.09136 0.00085 0.00006 0.00738 0.00724 2.09860 A7 2.11079 0.00069 0.00003 0.00238 0.00227 2.11306 A8 2.07967 0.00120 0.00177 -0.00188 -0.00041 2.07925 A9 1.71511 -0.00347 0.00008 -0.00174 -0.00167 1.71344 A10 2.06353 -0.00228 -0.00512 -0.00843 -0.01377 2.04976 A11 1.63623 0.00086 0.00185 0.01782 0.01978 1.65602 A12 1.58432 0.00416 0.00958 0.01443 0.02406 1.60838 A13 2.09673 -0.00034 -0.00330 -0.00245 -0.00693 2.08980 A14 2.10163 0.00156 0.00137 -0.00279 -0.00194 2.09969 A15 2.04600 -0.00150 0.00025 -0.01402 -0.01480 2.03119 A16 2.01105 0.00086 -0.00074 0.00096 0.00012 2.01117 A17 2.10337 0.00037 0.00081 0.00168 0.00253 2.10590 A18 2.16855 -0.00123 -0.00008 -0.00276 -0.00281 2.16573 A19 2.02024 -0.00218 -0.00444 -0.00219 -0.00659 2.01365 A20 2.11891 0.00117 0.00432 -0.00195 0.00209 2.12100 A21 2.14363 0.00105 0.00021 0.00496 0.00489 2.14852 A22 2.15322 0.00035 -0.00034 0.00245 0.00211 2.15533 A23 2.15523 -0.00009 0.00060 -0.00171 -0.00111 2.15413 A24 1.97473 -0.00027 -0.00027 -0.00074 -0.00100 1.97372 A25 2.15890 0.00009 0.00058 -0.00074 -0.00017 2.15873 A26 2.15123 0.00022 -0.00023 0.00162 0.00137 2.15260 A27 1.97297 -0.00031 -0.00034 -0.00078 -0.00113 1.97184 A28 2.24568 -0.00076 -0.00951 0.01456 0.00505 2.25072 A29 2.09068 0.00016 0.00244 -0.00179 0.00044 2.09113 D1 0.00532 -0.00019 -0.00232 0.02468 0.02234 0.02766 D2 -2.98702 -0.00147 -0.01077 0.00042 -0.01025 -2.99726 D3 2.99490 -0.00034 0.00887 -0.01243 -0.00352 2.99138 D4 0.00257 -0.00162 0.00042 -0.03669 -0.03611 -0.03354 D5 -2.91006 -0.00059 -0.00268 -0.00528 -0.00800 -2.91806 D6 0.49331 0.00149 0.01121 0.03085 0.04208 0.53539 D7 -1.17436 -0.00159 -0.00041 0.01545 0.01513 -1.15923 D8 0.07945 -0.00083 0.00881 -0.04383 -0.03506 0.04439 D9 -2.80037 0.00124 0.02270 -0.00770 0.01502 -2.78535 D10 1.81514 -0.00184 0.01107 -0.02310 -0.01193 1.80322 D11 3.01774 0.00077 -0.01036 0.08062 0.07042 3.08816 D12 -0.42775 -0.00055 -0.01640 0.00480 -0.01145 -0.43920 D13 0.02597 -0.00036 -0.01906 0.05746 0.03841 0.06438 D14 2.86367 -0.00169 -0.02510 -0.01835 -0.04346 2.82021 D15 -0.55037 -0.00093 -0.00919 0.00571 -0.00340 -0.55377 D16 2.56953 -0.00074 -0.01006 -0.00023 -0.01019 2.55934 D17 2.84590 0.00066 0.00342 0.03927 0.04256 2.88846 D18 -0.31738 0.00085 0.00254 0.03333 0.03577 -0.28162 D19 1.19353 -0.00243 -0.00328 0.01171 0.00837 1.20190 D20 -1.96976 -0.00224 -0.00415 0.00577 0.00158 -1.96818 D21 0.91880 -0.00135 -0.01628 -0.02757 -0.04395 0.87485 D22 3.04839 -0.00105 -0.01584 -0.02164 -0.03760 3.01080 D23 -1.16905 -0.00296 -0.01991 -0.02802 -0.04769 -1.21674 D24 0.33746 0.00149 0.01869 0.03083 0.04944 0.38690 D25 -2.77437 0.00018 0.01326 0.00098 0.01421 -2.76016 D26 -3.09945 0.00038 0.01217 -0.04095 -0.02853 -3.12799 D27 0.07191 -0.00093 0.00673 -0.07081 -0.06377 0.00813 D28 0.13533 -0.00143 -0.00673 -0.03549 -0.04221 0.09312 D29 -3.03650 -0.00010 -0.00120 -0.00530 -0.00641 -3.04290 D30 -2.98366 -0.00165 -0.00583 -0.02936 -0.03523 -3.01889 D31 0.12770 -0.00031 -0.00030 0.00083 0.00057 0.12827 D32 -3.09567 -0.00041 0.00185 -0.00832 -0.00649 -3.10215 D33 0.04190 -0.00041 0.00068 -0.00566 -0.00500 0.03690 D34 0.02219 -0.00018 0.00088 -0.01476 -0.01386 0.00833 D35 -3.12343 -0.00017 -0.00029 -0.01210 -0.01237 -3.13580 D36 3.11802 0.00102 0.00311 0.02447 0.02765 -3.13752 D37 -0.00795 0.00068 0.00287 0.01622 0.01916 0.01120 D38 0.00833 -0.00033 -0.00271 -0.00739 -0.01016 -0.00183 D39 -3.11764 -0.00067 -0.00295 -0.01564 -0.01865 -3.13629 D40 -1.85473 -0.00114 -0.03025 0.07722 0.04697 -1.80776 Item Value Threshold Converged? Maximum Force 0.004321 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.174839 0.001800 NO RMS Displacement 0.041226 0.001200 NO Predicted change in Energy=-6.106763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238853 -1.418749 1.270244 2 6 0 -0.660998 -0.122879 1.633489 3 1 0 -0.698757 -2.289873 1.723106 4 1 0 -1.436113 -0.007555 2.393206 5 6 0 0.612176 -1.546342 0.178057 6 1 0 0.805442 -2.521610 -0.275378 7 6 0 -0.197502 0.982311 0.934904 8 1 0 -0.566939 1.977376 1.189033 9 6 0 1.567456 -0.442905 -0.131153 10 6 0 1.093335 0.924479 0.220496 11 6 0 2.770249 -0.708197 -0.655681 12 6 0 1.774735 2.037951 -0.087927 13 1 0 2.717996 2.036527 -0.611699 14 1 0 1.437040 3.030391 0.169205 15 1 0 3.510783 0.051443 -0.864561 16 1 0 3.101279 -1.704257 -0.911624 17 16 0 -1.346687 0.285477 -1.002949 18 8 0 -2.717958 0.473773 -0.644838 19 8 0 -0.595424 -0.976117 -1.173375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410473 0.000000 3 H 1.084182 2.169175 0.000000 4 H 2.164704 1.091454 2.490322 0.000000 5 C 1.390468 2.401147 2.158369 3.386774 0.000000 6 H 2.166980 3.398255 2.512022 4.297253 1.092750 7 C 2.424717 1.387189 3.402897 2.154213 2.760885 8 H 3.412902 2.148827 4.302560 2.479001 3.850841 9 C 2.485747 2.860487 3.461977 3.947575 1.491893 10 C 2.892648 2.484189 3.975108 3.462292 2.517592 11 C 3.642632 4.166096 4.493810 5.242146 2.460667 12 C 4.224683 3.683104 5.303590 4.544190 3.777493 13 H 4.921748 4.595814 5.986924 5.519452 4.230266 14 H 4.880138 4.060665 5.939818 4.736064 4.650480 15 H 4.558358 4.865635 5.467907 5.923538 3.470143 16 H 3.999818 4.809687 4.661011 5.864182 2.721760 17 S 3.049440 2.754583 3.805734 3.409946 2.930440 18 O 3.659937 3.126956 4.161979 3.332344 3.980932 19 O 2.508852 2.934417 3.182174 3.790168 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.840331 0.000000 8 H 4.926338 1.091430 0.000000 9 C 2.218666 2.506551 3.486588 0.000000 10 C 3.493466 1.476477 2.191613 1.489358 0.000000 11 C 2.700660 3.767668 4.663914 1.338738 2.499071 12 C 4.665219 2.459732 2.667908 2.489876 1.341362 13 H 4.954553 3.464604 3.746590 2.775294 2.137457 14 H 5.605469 2.729955 2.482906 3.488697 2.134392 15 H 3.779763 4.225633 4.955228 2.135132 2.789909 16 H 2.518679 4.637809 5.605623 2.133719 3.496253 17 S 3.611198 2.358278 2.876684 3.127746 2.803363 18 O 4.639307 3.017763 3.201685 4.412363 3.934196 19 O 2.270985 2.904931 3.782182 2.459388 2.899490 11 12 13 14 15 11 C 0.000000 12 C 2.975689 0.000000 13 H 2.745574 1.078926 0.000000 14 H 4.054001 1.079394 1.799562 0.000000 15 H 1.081238 2.750135 2.152443 3.774018 0.000000 16 H 1.080381 4.054913 3.772311 5.133690 1.803439 17 S 4.249369 3.694821 4.443073 4.081376 4.865073 18 O 5.614052 4.789686 5.656226 4.946006 6.246908 19 O 3.415778 3.985029 4.513342 4.688873 4.244076 16 17 18 19 16 H 0.000000 17 S 4.873580 0.000000 18 O 6.219205 1.429715 0.000000 19 O 3.776812 1.478195 2.624249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158270 -1.524685 1.243548 2 6 0 -0.573259 -0.270945 1.738879 3 1 0 -0.581894 -2.438098 1.645633 4 1 0 -1.304923 -0.232443 2.547864 5 6 0 0.630318 -1.546152 0.098528 6 1 0 0.808121 -2.476492 -0.446409 7 6 0 -0.162675 0.896461 1.112079 8 1 0 -0.527958 1.860550 1.470298 9 6 0 1.554121 -0.405552 -0.168613 10 6 0 1.085791 0.919592 0.324182 11 6 0 2.727833 -0.606533 -0.780352 12 6 0 1.736112 2.065782 0.074016 13 1 0 2.647861 2.123517 -0.499970 14 1 0 1.402718 3.027505 0.433222 15 1 0 3.446786 0.179669 -0.964931 16 1 0 3.054681 -1.572069 -1.138310 17 16 0 -1.412944 0.347502 -0.810666 18 8 0 -2.763509 0.483143 -0.361600 19 8 0 -0.658756 -0.883141 -1.129694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5654780 0.9351018 0.8546056 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 347.5909768560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999276 0.035344 -0.003834 0.013514 Ang= 4.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.687040272021E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002350782 0.000102503 -0.000246569 2 6 0.001166991 -0.000198011 0.001486173 3 1 0.000125590 -0.000391464 0.000766514 4 1 -0.000383649 -0.000040253 0.000289616 5 6 0.001353898 0.000835359 -0.001754895 6 1 0.000646260 0.000340369 0.000355089 7 6 0.000126982 -0.001542627 -0.001131524 8 1 -0.001117313 -0.000468238 -0.001902016 9 6 -0.001338499 -0.000020875 0.001653935 10 6 -0.001139659 -0.001094622 -0.001617412 11 6 0.000514205 -0.000030654 -0.000492963 12 6 -0.000200148 0.000408443 -0.000191193 13 1 0.000196018 0.000055982 0.000133103 14 1 0.000183645 -0.000034785 0.000096448 15 1 0.000046832 -0.000021547 -0.000074493 16 1 0.000178348 -0.000203118 -0.000062075 17 16 0.003206865 -0.000038193 0.002976918 18 8 0.001200156 -0.000520690 -0.000595697 19 8 -0.002415743 0.002862423 0.000311040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206865 RMS 0.001117241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847339 RMS 0.000843169 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 7 8 DE= -3.15D-04 DEPred=-6.11D-04 R= 5.15D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 7.1352D-01 5.9775D-01 Trust test= 5.15D-01 RLast= 1.99D-01 DXMaxT set to 5.98D-01 ITU= 1 1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00814 0.01118 0.01298 0.01524 Eigenvalues --- 0.01633 0.01935 0.02363 0.02717 0.02937 Eigenvalues --- 0.02968 0.02978 0.02992 0.03471 0.06843 Eigenvalues --- 0.11373 0.12367 0.14459 0.15276 0.15773 Eigenvalues --- 0.15984 0.16000 0.16001 0.16006 0.18261 Eigenvalues --- 0.20549 0.21337 0.23234 0.24647 0.24807 Eigenvalues --- 0.25139 0.29051 0.30827 0.32737 0.32866 Eigenvalues --- 0.33071 0.33602 0.35507 0.35798 0.35822 Eigenvalues --- 0.35880 0.35944 0.36025 0.36416 0.45053 Eigenvalues --- 0.57445 0.58362 0.60321 0.895691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98236881D-04 EMin= 5.02710291D-03 Quartic linear search produced a step of -0.31920. Iteration 1 RMS(Cart)= 0.02697147 RMS(Int)= 0.00043386 Iteration 2 RMS(Cart)= 0.00049500 RMS(Int)= 0.00005306 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005306 Iteration 1 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66541 -0.00073 0.00011 -0.00075 -0.00064 2.66476 R2 2.04881 0.00058 -0.00024 0.00122 0.00097 2.04978 R3 2.62760 0.00183 0.00207 -0.00318 -0.00112 2.62649 R4 2.06255 0.00047 -0.00022 0.00100 0.00079 2.06334 R5 2.62141 0.00007 -0.00088 -0.00006 -0.00094 2.62047 R6 2.06500 -0.00034 -0.00001 -0.00158 -0.00159 2.06341 R7 2.81927 -0.00156 -0.00257 -0.00034 -0.00294 2.81633 R8 3.59039 0.00061 0.00000 0.00000 0.00000 3.59039 R9 2.06250 -0.00049 -0.00039 -0.00133 -0.00172 2.06078 R10 2.79014 -0.00020 -0.00032 -0.00293 -0.00326 2.78688 R11 4.45650 -0.00385 0.00000 0.00000 0.00000 4.45650 R12 2.81448 -0.00101 0.00195 -0.00529 -0.00337 2.81111 R13 2.52985 0.00096 -0.00062 0.00210 0.00148 2.53133 R14 2.53481 0.00044 -0.00062 0.00169 0.00108 2.53588 R15 2.04324 0.00003 0.00001 0.00011 0.00012 2.04336 R16 2.04162 0.00026 -0.00015 0.00080 0.00065 2.04227 R17 2.03887 0.00011 -0.00033 0.00073 0.00040 2.03927 R18 2.03976 -0.00007 -0.00018 0.00017 -0.00001 2.03975 R19 2.70177 -0.00137 0.00129 -0.00310 -0.00181 2.69996 R20 2.79338 -0.00282 0.00051 -0.00823 -0.00770 2.78568 A1 2.09864 -0.00011 0.00086 0.00115 0.00197 2.10061 A2 2.05983 -0.00027 0.00305 -0.00535 -0.00227 2.05756 A3 2.11063 0.00043 -0.00266 0.00553 0.00285 2.11348 A4 2.08161 0.00036 0.00102 -0.00043 0.00061 2.08221 A5 2.09703 -0.00102 0.00010 -0.00340 -0.00321 2.09382 A6 2.09860 0.00055 -0.00231 0.00438 0.00210 2.10070 A7 2.11306 -0.00051 -0.00072 0.00082 0.00009 2.11315 A8 2.07925 0.00081 0.00013 0.00007 0.00032 2.07957 A9 1.71344 0.00142 0.00053 0.00439 0.00486 1.71830 A10 2.04976 -0.00031 0.00440 -0.01039 -0.00595 2.04381 A11 1.65602 0.00075 -0.00632 0.01469 0.00844 1.66446 A12 1.60838 -0.00220 -0.00768 0.01178 0.00402 1.61240 A13 2.08980 -0.00010 0.00221 0.00434 0.00654 2.09634 A14 2.09969 0.00088 0.00062 0.00298 0.00366 2.10335 A15 2.03119 -0.00039 0.00473 -0.00081 0.00385 2.03504 A16 2.01117 -0.00060 -0.00004 -0.00075 -0.00079 2.01038 A17 2.10590 0.00023 -0.00081 0.00134 0.00051 2.10641 A18 2.16573 0.00038 0.00090 -0.00035 0.00052 2.16625 A19 2.01365 0.00016 0.00210 -0.00558 -0.00337 2.01028 A20 2.12100 -0.00021 -0.00067 0.00179 0.00115 2.12215 A21 2.14852 0.00005 -0.00156 0.00373 0.00220 2.15073 A22 2.15533 0.00003 -0.00067 0.00109 0.00041 2.15575 A23 2.15413 0.00009 0.00035 -0.00012 0.00024 2.15436 A24 1.97372 -0.00012 0.00032 -0.00097 -0.00065 1.97307 A25 2.15873 0.00003 0.00005 0.00010 0.00015 2.15888 A26 2.15260 0.00008 -0.00044 0.00100 0.00056 2.15316 A27 1.97184 -0.00011 0.00036 -0.00111 -0.00074 1.97109 A28 2.25072 -0.00091 -0.00161 -0.00189 -0.00350 2.24723 A29 2.09113 0.00016 -0.00014 0.00166 0.00123 2.09236 D1 0.02766 -0.00030 -0.00713 -0.00364 -0.01073 0.01693 D2 -2.99726 0.00066 0.00327 -0.00935 -0.00602 -3.00328 D3 2.99138 0.00007 0.00112 0.00524 0.00633 2.99771 D4 -0.03354 0.00103 0.01153 -0.00046 0.01104 -0.02250 D5 -2.91806 -0.00043 0.00255 -0.02242 -0.01982 -2.93787 D6 0.53539 -0.00033 -0.01343 0.01446 0.00102 0.53641 D7 -1.15923 0.00124 -0.00483 -0.00182 -0.00656 -1.16579 D8 0.04439 -0.00011 0.01119 -0.01395 -0.00272 0.04166 D9 -2.78535 -0.00001 -0.00479 0.02292 0.01811 -2.76724 D10 1.80322 0.00156 0.00381 0.00665 0.01054 1.81375 D11 3.08816 -0.00155 -0.02248 -0.03286 -0.05545 3.03271 D12 -0.43920 -0.00048 0.00365 -0.01379 -0.01018 -0.44937 D13 0.06438 -0.00056 -0.01226 -0.03829 -0.05059 0.01380 D14 2.82021 0.00051 0.01387 -0.01922 -0.00531 2.81490 D15 -0.55377 -0.00052 0.00108 -0.01659 -0.01553 -0.56930 D16 2.55934 -0.00002 0.00325 -0.00770 -0.00447 2.55487 D17 2.88846 -0.00038 -0.01358 0.01705 0.00347 2.89193 D18 -0.28162 0.00012 -0.01142 0.02593 0.01453 -0.26708 D19 1.20190 -0.00003 -0.00267 -0.00475 -0.00756 1.19434 D20 -1.96818 0.00047 -0.00050 0.00413 0.00350 -1.96467 D21 0.87485 0.00101 0.01403 0.03223 0.04628 0.92113 D22 3.01080 0.00093 0.01200 0.03721 0.04928 3.06008 D23 -1.21674 0.00042 0.01522 0.02940 0.04455 -1.17219 D24 0.38690 -0.00018 -0.01578 0.01176 -0.00399 0.38291 D25 -2.76016 0.00004 -0.00453 -0.00102 -0.00556 -2.76572 D26 -3.12799 0.00091 0.00911 0.03127 0.04033 -3.08766 D27 0.00813 0.00112 0.02036 0.01850 0.03876 0.04689 D28 0.09312 0.00089 0.01347 0.00253 0.01594 0.10907 D29 -3.04290 0.00067 0.00204 0.01554 0.01755 -3.02535 D30 -3.01889 0.00037 0.01125 -0.00673 0.00445 -3.01443 D31 0.12827 0.00015 -0.00018 0.00628 0.00606 0.13433 D32 -3.10215 -0.00031 0.00207 -0.01117 -0.00910 -3.11126 D33 0.03690 -0.00029 0.00160 -0.01071 -0.00912 0.02778 D34 0.00833 0.00022 0.00442 -0.00146 0.00297 0.01130 D35 -3.13580 0.00024 0.00395 -0.00101 0.00295 -3.13285 D36 -3.13752 -0.00029 -0.00882 0.00881 -0.00002 -3.13754 D37 0.01120 0.00003 -0.00611 0.00991 0.00378 0.01499 D38 -0.00183 -0.00006 0.00324 -0.00500 -0.00174 -0.00357 D39 -3.13629 0.00027 0.00595 -0.00390 0.00206 -3.13423 D40 -1.80776 -0.00059 -0.01499 -0.04727 -0.06226 -1.87002 Item Value Threshold Converged? Maximum Force 0.002854 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.127929 0.001800 NO RMS Displacement 0.027057 0.001200 NO Predicted change in Energy=-2.386331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234846 -1.429053 1.279662 2 6 0 -0.649591 -0.134820 1.655722 3 1 0 -0.682793 -2.303446 1.739387 4 1 0 -1.415097 -0.021733 2.426041 5 6 0 0.607902 -1.548082 0.180861 6 1 0 0.810064 -2.521064 -0.271583 7 6 0 -0.194849 0.970086 0.951941 8 1 0 -0.591401 1.961375 1.174034 9 6 0 1.563697 -0.445907 -0.123735 10 6 0 1.087745 0.919443 0.225796 11 6 0 2.764743 -0.709825 -0.654920 12 6 0 1.758424 2.036562 -0.095167 13 1 0 2.696582 2.039261 -0.628448 14 1 0 1.418509 3.027957 0.163040 15 1 0 3.503189 0.050584 -0.868666 16 1 0 3.096350 -1.705783 -0.911962 17 16 0 -1.313324 0.309216 -1.016240 18 8 0 -2.689094 0.541470 -0.708563 19 8 0 -0.604950 -0.974999 -1.164646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410132 0.000000 3 H 1.084697 2.170493 0.000000 4 H 2.165116 1.091870 2.492785 0.000000 5 C 1.389877 2.398711 2.159971 3.385721 0.000000 6 H 2.165800 3.396949 2.513958 4.298276 1.091911 7 C 2.421749 1.386692 3.402084 2.155384 2.753206 8 H 3.410761 2.151614 4.303101 2.485702 3.839402 9 C 2.484121 2.856901 3.459536 3.943919 1.490339 10 C 2.894014 2.484853 3.976528 3.462819 2.514149 11 C 3.641076 4.162617 4.489749 5.238021 2.460318 12 C 4.227738 3.684976 5.306675 4.545801 3.774859 13 H 4.925785 4.597927 5.990486 5.521187 4.229254 14 H 4.883172 4.063041 5.943417 4.738261 4.647315 15 H 4.558240 4.863383 5.464965 5.920293 3.469859 16 H 3.997082 4.805517 4.654973 5.859304 2.722407 17 S 3.075039 2.788744 3.849293 3.459651 2.928091 18 O 3.722812 3.194805 4.255731 3.430161 4.003434 19 O 2.513521 2.943190 3.194408 3.802380 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.833405 0.000000 8 H 4.913876 1.090519 0.000000 9 C 2.212713 2.500919 3.481904 0.000000 10 C 3.487346 1.474754 2.191874 1.487575 0.000000 11 C 2.692268 3.763415 4.663056 1.339524 2.498499 12 C 4.658591 2.459488 2.671741 2.490259 1.341933 13 H 4.948017 3.464266 3.750445 2.777449 2.138243 14 H 5.599174 2.731323 2.489868 3.488704 2.135223 15 H 3.771314 4.223219 4.958771 2.136131 2.790543 16 H 2.510353 4.633185 5.603475 2.134857 3.495825 17 S 3.615768 2.358278 2.836919 3.105483 2.771311 18 O 4.670565 3.026920 3.156045 4.404902 3.909016 19 O 2.278189 2.903701 3.753918 2.463019 2.896111 11 12 13 14 15 11 C 0.000000 12 C 2.978028 0.000000 13 H 2.750059 1.079137 0.000000 14 H 4.056159 1.079387 1.799290 0.000000 15 H 1.081301 2.754381 2.159433 3.778235 0.000000 16 H 1.080724 4.057382 3.776976 5.136056 1.803391 17 S 4.218961 3.642491 4.384380 4.030530 4.825709 18 O 5.595798 4.732015 5.590644 4.880032 6.213772 19 O 3.418329 3.974774 4.502598 4.677692 4.244553 16 17 18 19 16 H 0.000000 17 S 4.849363 0.000000 18 O 6.209901 1.428758 0.000000 19 O 3.781206 1.474119 2.617507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114264 -1.603489 1.181749 2 6 0 -0.543324 -0.386965 1.751353 3 1 0 -0.501689 -2.547628 1.549266 4 1 0 -1.257609 -0.406034 2.576951 5 6 0 0.654786 -1.544498 0.025531 6 1 0 0.856423 -2.441453 -0.563609 7 6 0 -0.173138 0.817527 1.172493 8 1 0 -0.584935 1.754667 1.548556 9 6 0 1.551964 -0.374270 -0.190680 10 6 0 1.057796 0.913676 0.365984 11 6 0 2.721694 -0.518046 -0.827379 12 6 0 1.669076 2.089282 0.153685 13 1 0 2.568036 2.199260 -0.433098 14 1 0 1.316218 3.024130 0.561884 15 1 0 3.419228 0.292985 -0.985130 16 1 0 3.066491 -1.457903 -1.234501 17 16 0 -1.401896 0.373187 -0.790716 18 8 0 -2.760117 0.507551 -0.368187 19 8 0 -0.664804 -0.851090 -1.152472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5455173 0.9417125 0.8605522 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 347.6279333404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 -0.024542 -0.001876 -0.007634 Ang= -2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669438035959E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001455306 -0.000319631 0.000611817 2 6 -0.000110219 0.000821810 0.000648567 3 1 -0.000118822 -0.000090776 0.000173186 4 1 -0.000244371 0.000037206 -0.000109586 5 6 0.002289383 -0.001020454 -0.000213731 6 1 -0.000134133 -0.000168348 -0.000318580 7 6 -0.002114893 -0.000505509 -0.002564907 8 1 -0.000000500 -0.000024065 0.000187394 9 6 0.000195139 0.000004779 -0.000478241 10 6 0.000128744 0.000423519 -0.001002231 11 6 -0.000032848 0.000016008 -0.000104831 12 6 -0.000056642 -0.000060824 0.000037984 13 1 0.000018773 -0.000005866 0.000149787 14 1 0.000089175 -0.000109378 0.000066800 15 1 0.000003453 -0.000031800 0.000139169 16 1 0.000064776 -0.000045599 0.000000025 17 16 0.000723571 0.000301667 0.003292012 18 8 0.000852678 -0.000005362 0.000022310 19 8 -0.000097959 0.000782624 -0.000536946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292012 RMS 0.000798008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003462185 RMS 0.000519779 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 DE= -1.76D-04 DEPred=-2.39D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.0053D+00 4.4838D-01 Trust test= 7.38D-01 RLast= 1.49D-01 DXMaxT set to 5.98D-01 ITU= 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00634 0.00802 0.01112 0.01370 0.01621 Eigenvalues --- 0.01628 0.01958 0.02307 0.02760 0.02939 Eigenvalues --- 0.02965 0.02981 0.03070 0.03650 0.06916 Eigenvalues --- 0.10888 0.12171 0.14296 0.15357 0.15804 Eigenvalues --- 0.15985 0.16000 0.16001 0.16003 0.18119 Eigenvalues --- 0.20713 0.21282 0.23649 0.24721 0.25093 Eigenvalues --- 0.25171 0.29047 0.30788 0.32388 0.32732 Eigenvalues --- 0.33102 0.33176 0.35400 0.35731 0.35800 Eigenvalues --- 0.35842 0.35914 0.36005 0.36274 0.45396 Eigenvalues --- 0.57677 0.58473 0.61416 0.876781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.58224217D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80073 0.19927 Iteration 1 RMS(Cart)= 0.01711567 RMS(Int)= 0.00020889 Iteration 2 RMS(Cart)= 0.00024414 RMS(Int)= 0.00003455 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003455 Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66476 0.00114 0.00013 0.00240 0.00251 2.66727 R2 2.04978 0.00020 -0.00019 0.00089 0.00070 2.05048 R3 2.62649 0.00206 0.00022 0.00562 0.00583 2.63232 R4 2.06334 0.00010 -0.00016 0.00068 0.00052 2.06386 R5 2.62047 0.00029 0.00019 0.00007 0.00026 2.62073 R6 2.06341 0.00026 0.00032 0.00051 0.00083 2.06424 R7 2.81633 0.00033 0.00059 0.00099 0.00157 2.81790 R8 3.59039 0.00022 0.00000 0.00000 0.00000 3.59039 R9 2.06078 0.00002 0.00034 0.00046 0.00080 2.06158 R10 2.78688 0.00084 0.00065 0.00284 0.00349 2.79037 R11 4.45650 -0.00346 0.00000 0.00000 0.00000 4.45650 R12 2.81111 0.00056 0.00067 -0.00011 0.00055 2.81166 R13 2.53133 0.00003 -0.00030 0.00055 0.00026 2.53159 R14 2.53588 -0.00018 -0.00021 0.00006 -0.00015 2.53573 R15 2.04336 -0.00005 -0.00002 -0.00018 -0.00021 2.04316 R16 2.04227 0.00006 -0.00013 0.00030 0.00017 2.04244 R17 2.03927 -0.00006 -0.00008 0.00016 0.00008 2.03935 R18 2.03975 -0.00011 0.00000 -0.00014 -0.00014 2.03961 R19 2.69996 -0.00082 0.00036 -0.00245 -0.00209 2.69788 R20 2.78568 -0.00051 0.00154 -0.00426 -0.00272 2.78296 A1 2.10061 -0.00004 -0.00039 -0.00319 -0.00357 2.09704 A2 2.05756 -0.00012 0.00045 0.00080 0.00123 2.05879 A3 2.11348 0.00018 -0.00057 0.00308 0.00254 2.11602 A4 2.08221 0.00005 -0.00012 -0.00230 -0.00243 2.07978 A5 2.09382 0.00001 0.00064 -0.00118 -0.00058 2.09324 A6 2.10070 -0.00007 -0.00042 0.00203 0.00159 2.10229 A7 2.11315 0.00028 -0.00002 0.00134 0.00131 2.11446 A8 2.07957 -0.00012 -0.00006 0.00153 0.00148 2.08106 A9 1.71830 -0.00075 -0.00097 -0.00315 -0.00417 1.71413 A10 2.04381 -0.00003 0.00118 -0.00129 -0.00011 2.04370 A11 1.66446 0.00017 -0.00168 0.00290 0.00130 1.66576 A12 1.61240 0.00017 -0.00080 -0.00474 -0.00559 1.60681 A13 2.09634 -0.00018 -0.00130 0.00383 0.00252 2.09886 A14 2.10335 0.00006 -0.00073 0.00323 0.00252 2.10587 A15 2.03504 0.00014 -0.00077 0.00114 0.00037 2.03541 A16 2.01038 0.00011 0.00016 -0.00021 -0.00008 2.01031 A17 2.10641 -0.00006 -0.00010 0.00063 0.00054 2.10695 A18 2.16625 -0.00005 -0.00010 -0.00037 -0.00045 2.16580 A19 2.01028 0.00028 0.00067 0.00058 0.00123 2.01151 A20 2.12215 -0.00011 -0.00023 -0.00086 -0.00110 2.12105 A21 2.15073 -0.00017 -0.00044 0.00034 -0.00011 2.15062 A22 2.15575 -0.00006 -0.00008 0.00027 0.00018 2.15593 A23 2.15436 0.00007 -0.00005 0.00009 0.00004 2.15440 A24 1.97307 -0.00001 0.00013 -0.00036 -0.00023 1.97284 A25 2.15888 0.00000 -0.00003 -0.00011 -0.00014 2.15874 A26 2.15316 0.00000 -0.00011 0.00038 0.00026 2.15342 A27 1.97109 0.00000 0.00015 -0.00033 -0.00018 1.97091 A28 2.24723 0.00034 0.00070 0.00569 0.00638 2.25361 A29 2.09236 -0.00110 -0.00024 0.00127 0.00078 2.09314 D1 0.01693 -0.00007 0.00214 -0.00877 -0.00660 0.01032 D2 -3.00328 -0.00003 0.00120 0.00468 0.00592 -2.99736 D3 2.99771 0.00005 -0.00126 -0.00371 -0.00497 2.99275 D4 -0.02250 0.00010 -0.00220 0.00975 0.00756 -0.01494 D5 -2.93787 0.00010 0.00395 -0.00542 -0.00143 -2.93930 D6 0.53641 -0.00037 -0.00020 -0.01062 -0.01082 0.52558 D7 -1.16579 -0.00010 0.00131 -0.00360 -0.00220 -1.16799 D8 0.04166 0.00021 0.00054 -0.00092 -0.00036 0.04130 D9 -2.76724 -0.00026 -0.00361 -0.00613 -0.00976 -2.77700 D10 1.81375 0.00000 -0.00210 0.00089 -0.00114 1.81262 D11 3.03271 0.00014 0.01105 -0.02611 -0.01508 3.01763 D12 -0.44937 0.00020 0.00203 0.00201 0.00402 -0.44536 D13 0.01380 0.00018 0.01008 -0.01220 -0.00210 0.01169 D14 2.81490 0.00024 0.00106 0.01592 0.01699 2.83190 D15 -0.56930 0.00038 0.00309 -0.00026 0.00284 -0.56646 D16 2.55487 0.00032 0.00089 0.00289 0.00380 2.55867 D17 2.89193 -0.00013 -0.00069 -0.00573 -0.00644 2.88549 D18 -0.26708 -0.00019 -0.00290 -0.00258 -0.00548 -0.27256 D19 1.19434 -0.00041 0.00151 -0.00640 -0.00499 1.18935 D20 -1.96467 -0.00046 -0.00070 -0.00325 -0.00403 -1.96870 D21 0.92113 -0.00044 -0.00922 -0.02899 -0.03819 0.88294 D22 3.06008 -0.00026 -0.00982 -0.02758 -0.03739 3.02269 D23 -1.17219 -0.00025 -0.00888 -0.02920 -0.03809 -1.21028 D24 0.38291 -0.00005 0.00080 -0.01218 -0.01137 0.37154 D25 -2.76572 0.00012 0.00111 -0.00276 -0.00165 -2.76738 D26 -3.08766 -0.00005 -0.00804 0.01547 0.00744 -3.08021 D27 0.04689 0.00012 -0.00772 0.02489 0.01716 0.06405 D28 0.10907 -0.00003 -0.00318 0.01155 0.00836 0.11742 D29 -3.02535 -0.00020 -0.00350 0.00197 -0.00154 -3.02689 D30 -3.01443 0.00003 -0.00089 0.00827 0.00735 -3.00708 D31 0.13433 -0.00014 -0.00121 -0.00132 -0.00254 0.13179 D32 -3.11126 0.00014 0.00181 -0.00128 0.00053 -3.11073 D33 0.02778 0.00001 0.00182 -0.00383 -0.00202 0.02576 D34 0.01130 0.00008 -0.00059 0.00217 0.00158 0.01288 D35 -3.13285 -0.00006 -0.00059 -0.00039 -0.00097 -3.13382 D36 -3.13754 -0.00021 0.00000 -0.00826 -0.00824 3.13740 D37 0.01499 0.00000 -0.00075 -0.00152 -0.00226 0.01272 D38 -0.00357 -0.00003 0.00035 0.00193 0.00227 -0.00130 D39 -3.13423 0.00019 -0.00041 0.00867 0.00825 -3.12598 D40 -1.87002 0.00044 0.01241 0.03463 0.04704 -1.82298 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.094815 0.001800 NO RMS Displacement 0.017094 0.001200 NO Predicted change in Energy=-5.374155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243148 -1.425831 1.270859 2 6 0 -0.652278 -0.129475 1.650723 3 1 0 -0.702411 -2.297427 1.725574 4 1 0 -1.427070 -0.017717 2.412294 5 6 0 0.609784 -1.546985 0.176249 6 1 0 0.810153 -2.519503 -0.279041 7 6 0 -0.190521 0.974924 0.950455 8 1 0 -0.590725 1.967297 1.163031 9 6 0 1.568336 -0.445321 -0.125573 10 6 0 1.091519 0.921097 0.219820 11 6 0 2.771555 -0.710089 -0.651737 12 6 0 1.765350 2.037099 -0.098079 13 1 0 2.705816 2.038188 -0.627373 14 1 0 1.428902 3.028755 0.163345 15 1 0 3.511408 0.049615 -0.862551 16 1 0 3.104554 -1.706606 -0.905159 17 16 0 -1.332268 0.301159 -0.999911 18 8 0 -2.703619 0.503541 -0.658389 19 8 0 -0.594078 -0.961479 -1.171980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411460 0.000000 3 H 1.085066 2.169823 0.000000 4 H 2.165024 1.092146 2.488733 0.000000 5 C 1.392962 2.403374 2.164584 3.389297 0.000000 6 H 2.169736 3.402194 2.521041 4.302021 1.092350 7 C 2.422613 1.386828 3.401636 2.156702 2.756793 8 H 3.412588 2.153622 4.303115 2.490063 3.842544 9 C 2.488553 2.861138 3.466026 3.949186 1.491169 10 C 2.897256 2.488375 3.980500 3.468660 2.515035 11 C 3.646518 4.166661 4.498854 5.243674 2.461546 12 C 4.230832 3.687448 5.310713 4.551460 3.775745 13 H 4.929412 4.600574 5.995826 5.526940 4.229968 14 H 4.885250 4.064236 5.945693 4.742924 4.648497 15 H 4.563449 4.866713 5.473871 5.926019 3.470974 16 H 4.002624 4.809746 4.665062 5.864593 2.723747 17 S 3.053698 2.770143 3.818067 3.428383 2.927551 18 O 3.674015 3.152888 4.187306 3.366063 3.984961 19 O 2.511223 2.943343 3.192540 3.798893 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.837191 0.000000 8 H 4.916646 1.090943 0.000000 9 C 2.213736 2.503699 3.484648 0.000000 10 C 3.487945 1.476601 2.194111 1.487867 0.000000 11 C 2.694435 3.765658 4.665480 1.339659 2.498580 12 C 4.659160 2.460299 2.673267 2.490377 1.341852 13 H 4.948477 3.465377 3.752033 2.777315 2.138126 14 H 5.600154 2.731353 2.490974 3.488856 2.135237 15 H 3.773279 4.224626 4.960643 2.136265 2.790497 16 H 2.513384 4.635884 5.606252 2.135078 3.496100 17 S 3.614658 2.358278 2.829174 3.120130 2.783309 18 O 4.650730 3.020967 3.150313 4.408382 3.917738 19 O 2.279615 2.901250 3.745667 2.457117 2.884864 11 12 13 14 15 11 C 0.000000 12 C 2.977588 0.000000 13 H 2.749171 1.079180 0.000000 14 H 4.055371 1.079316 1.799158 0.000000 15 H 1.081192 2.753766 2.158405 3.776847 0.000000 16 H 1.080813 4.057114 3.776194 5.135480 1.803236 17 S 4.240898 3.663609 4.411596 4.051791 4.852149 18 O 5.608071 4.757881 5.622996 4.912197 6.234925 19 O 3.414870 3.963791 4.492650 4.668781 4.239467 16 17 18 19 16 H 0.000000 17 S 4.870882 0.000000 18 O 6.219366 1.427655 0.000000 19 O 3.782365 1.472681 2.619202 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149999 -1.570606 1.200801 2 6 0 -0.565079 -0.336133 1.744863 3 1 0 -0.563041 -2.499664 1.579767 4 1 0 -1.297079 -0.330986 2.555378 5 6 0 0.641052 -1.546157 0.054510 6 1 0 0.836295 -2.456486 -0.516812 7 6 0 -0.168795 0.851361 1.148112 8 1 0 -0.577886 1.802525 1.491750 9 6 0 1.556157 -0.391261 -0.174363 10 6 0 1.069992 0.914706 0.347022 11 6 0 2.732676 -0.562261 -0.791815 12 6 0 1.699676 2.077565 0.119370 13 1 0 2.607902 2.163608 -0.457128 14 1 0 1.357044 3.024434 0.507910 15 1 0 3.442265 0.236676 -0.956614 16 1 0 3.072432 -1.514940 -1.172769 17 16 0 -1.405662 0.364726 -0.799918 18 8 0 -2.759235 0.489347 -0.363446 19 8 0 -0.650942 -0.849854 -1.152030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591426 0.9387513 0.8579159 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 347.6837945686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010027 0.002555 0.003885 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.669230938286E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000812569 0.000227566 -0.000874495 2 6 0.000292232 -0.000092574 -0.000409522 3 1 0.000365231 -0.000010181 -0.000158205 4 1 0.000224002 0.000227759 0.000104594 5 6 0.000352488 -0.000032088 0.001760104 6 1 -0.000223227 0.000159076 0.000108883 7 6 -0.002189790 -0.000961639 -0.003744997 8 1 0.000528687 -0.000285820 0.000660674 9 6 -0.000398116 -0.000310735 -0.000146923 10 6 -0.000484251 0.000160117 0.000597880 11 6 -0.000194108 -0.000098791 0.000159504 12 6 -0.000019305 -0.000126912 0.000286659 13 1 -0.000081700 -0.000006759 -0.000058076 14 1 -0.000033719 -0.000069659 -0.000084723 15 1 -0.000033193 0.000005611 0.000044242 16 1 0.000005174 0.000014826 -0.000006811 17 16 0.002066240 0.001370604 0.002415940 18 8 -0.000287585 -0.000011506 -0.000051183 19 8 -0.000701630 -0.000158897 -0.000603545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744997 RMS 0.000836735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002823667 RMS 0.000443383 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 DE= -2.07D-06 DEPred=-5.37D-05 R= 3.85D-02 Trust test= 3.85D-02 RLast= 9.25D-02 DXMaxT set to 2.99D-01 ITU= -1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00761 0.01088 0.01248 0.01424 0.01616 Eigenvalues --- 0.01626 0.01911 0.02599 0.02746 0.02941 Eigenvalues --- 0.02967 0.03017 0.03075 0.03674 0.06876 Eigenvalues --- 0.10554 0.12231 0.14605 0.15423 0.15792 Eigenvalues --- 0.15981 0.15995 0.16000 0.16004 0.18051 Eigenvalues --- 0.20907 0.21610 0.23458 0.24757 0.25101 Eigenvalues --- 0.26362 0.29295 0.30483 0.32138 0.32719 Eigenvalues --- 0.33084 0.33424 0.35099 0.35737 0.35805 Eigenvalues --- 0.35867 0.35894 0.36043 0.36337 0.46319 Eigenvalues --- 0.58222 0.58543 0.61523 0.861421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.94705755D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45592 0.44568 0.09840 Iteration 1 RMS(Cart)= 0.00902303 RMS(Int)= 0.00005778 Iteration 2 RMS(Cart)= 0.00006217 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66727 -0.00037 -0.00130 0.00086 -0.00044 2.66683 R2 2.05048 -0.00021 -0.00048 0.00036 -0.00012 2.05036 R3 2.63232 -0.00162 -0.00306 0.00150 -0.00156 2.63076 R4 2.06386 -0.00006 -0.00036 0.00035 -0.00001 2.06384 R5 2.62073 -0.00069 -0.00005 -0.00032 -0.00037 2.62036 R6 2.06424 -0.00023 -0.00029 -0.00015 -0.00044 2.06380 R7 2.81790 -0.00077 -0.00056 -0.00079 -0.00135 2.81655 R8 3.59039 0.00071 0.00000 0.00000 0.00000 3.59039 R9 2.06158 -0.00033 -0.00027 -0.00065 -0.00091 2.06067 R10 2.79037 -0.00077 -0.00158 0.00000 -0.00158 2.78879 R11 4.45650 -0.00282 0.00000 0.00000 0.00000 4.45650 R12 2.81166 0.00009 0.00003 0.00021 0.00025 2.81191 R13 2.53159 -0.00026 -0.00029 0.00023 -0.00005 2.53153 R14 2.53573 -0.00027 -0.00002 -0.00006 -0.00009 2.53565 R15 2.04316 -0.00003 0.00010 -0.00007 0.00003 2.04319 R16 2.04244 -0.00001 -0.00016 0.00020 0.00005 2.04249 R17 2.03935 -0.00004 -0.00008 -0.00004 -0.00013 2.03923 R18 2.03961 -0.00007 0.00007 -0.00023 -0.00016 2.03945 R19 2.69788 0.00026 0.00131 -0.00072 0.00059 2.69846 R20 2.78296 0.00027 0.00224 -0.00222 0.00001 2.78297 A1 2.09704 0.00012 0.00175 0.00051 0.00226 2.09930 A2 2.05879 0.00024 -0.00044 0.00049 0.00006 2.05885 A3 2.11602 -0.00037 -0.00166 0.00042 -0.00126 2.11477 A4 2.07978 0.00021 0.00127 0.00044 0.00171 2.08148 A5 2.09324 0.00006 0.00063 -0.00026 0.00038 2.09363 A6 2.10229 -0.00027 -0.00107 -0.00031 -0.00137 2.10092 A7 2.11446 -0.00028 -0.00072 0.00046 -0.00025 2.11421 A8 2.08106 -0.00001 -0.00084 0.00023 -0.00061 2.08045 A9 1.71413 0.00049 0.00179 -0.00057 0.00124 1.71537 A10 2.04370 0.00029 0.00065 -0.00008 0.00058 2.04428 A11 1.66576 0.00017 -0.00154 0.00025 -0.00132 1.66445 A12 1.60681 -0.00070 0.00265 -0.00167 0.00099 1.60780 A13 2.09886 -0.00004 -0.00202 -0.00137 -0.00338 2.09548 A14 2.10587 -0.00031 -0.00173 -0.00024 -0.00197 2.10391 A15 2.03541 0.00019 -0.00058 -0.00057 -0.00114 2.03428 A16 2.01031 -0.00012 0.00012 0.00027 0.00041 2.01071 A17 2.10695 -0.00005 -0.00035 -0.00024 -0.00060 2.10635 A18 2.16580 0.00016 0.00019 -0.00007 0.00012 2.16592 A19 2.01151 0.00003 -0.00034 0.00037 0.00005 2.01156 A20 2.12105 -0.00008 0.00049 -0.00028 0.00021 2.12126 A21 2.15062 0.00005 -0.00016 -0.00011 -0.00027 2.15035 A22 2.15593 -0.00006 -0.00014 -0.00023 -0.00037 2.15556 A23 2.15440 0.00004 -0.00005 0.00036 0.00032 2.15472 A24 1.97284 0.00002 0.00019 -0.00014 0.00005 1.97289 A25 2.15874 0.00000 0.00006 0.00003 0.00010 2.15884 A26 2.15342 -0.00001 -0.00020 0.00006 -0.00013 2.15329 A27 1.97091 0.00002 0.00017 -0.00013 0.00005 1.97096 A28 2.25361 -0.00013 -0.00313 0.00024 -0.00288 2.25073 A29 2.09314 -0.00056 -0.00055 -0.00003 -0.00049 2.09265 D1 0.01032 0.00023 0.00465 -0.00395 0.00069 0.01101 D2 -2.99736 0.00022 -0.00263 -0.00278 -0.00543 -3.00279 D3 2.99275 0.00020 0.00208 0.00606 0.00814 3.00089 D4 -0.01494 0.00019 -0.00520 0.00723 0.00203 -0.01291 D5 -2.93930 0.00011 0.00273 -0.00370 -0.00098 -2.94028 D6 0.52558 0.00003 0.00579 -0.00588 -0.00009 0.52549 D7 -1.16799 0.00056 0.00184 -0.00364 -0.00183 -1.16982 D8 0.04130 0.00013 0.00046 0.00642 0.00688 0.04818 D9 -2.77700 0.00005 0.00353 0.00425 0.00778 -2.76922 D10 1.81262 0.00058 -0.00042 0.00648 0.00603 1.81865 D11 3.01763 0.00033 0.01366 0.00429 0.01796 3.03559 D12 -0.44536 -0.00025 -0.00118 -0.00371 -0.00489 -0.45024 D13 0.01169 0.00028 0.00612 0.00542 0.01153 0.02323 D14 2.83190 -0.00030 -0.00872 -0.00258 -0.01131 2.82058 D15 -0.56646 -0.00004 -0.00002 0.00105 0.00103 -0.56544 D16 2.55867 -0.00012 -0.00163 -0.00146 -0.00309 2.55558 D17 2.88549 -0.00001 0.00316 -0.00114 0.00203 2.88752 D18 -0.27256 -0.00010 0.00155 -0.00365 -0.00209 -0.27465 D19 1.18935 0.00012 0.00346 -0.00055 0.00294 1.19229 D20 -1.96870 0.00004 0.00185 -0.00305 -0.00118 -1.96988 D21 0.88294 0.00041 0.01622 0.00088 0.01710 0.90004 D22 3.02269 0.00027 0.01549 0.00130 0.01679 3.03948 D23 -1.21028 0.00049 0.01634 0.00104 0.01738 -1.19290 D24 0.37154 0.00012 0.00658 -0.00103 0.00554 0.37709 D25 -2.76738 0.00017 0.00145 0.00659 0.00804 -2.75934 D26 -3.08021 -0.00048 -0.00802 -0.00890 -0.01693 -3.09714 D27 0.06405 -0.00043 -0.01315 -0.00128 -0.01443 0.04962 D28 0.11742 -0.00007 -0.00612 0.00243 -0.00368 0.11375 D29 -3.02689 -0.00013 -0.00089 -0.00533 -0.00622 -3.03311 D30 -3.00708 0.00002 -0.00444 0.00504 0.00061 -3.00647 D31 0.13179 -0.00004 0.00079 -0.00273 -0.00193 0.12985 D32 -3.11073 0.00007 0.00061 0.00294 0.00355 -3.10718 D33 0.02576 0.00005 0.00200 0.00049 0.00248 0.02824 D34 0.01288 -0.00002 -0.00115 0.00020 -0.00095 0.01193 D35 -3.13382 -0.00004 0.00024 -0.00225 -0.00202 -3.13584 D36 3.13740 0.00005 0.00449 -0.00539 -0.00091 3.13649 D37 0.01272 -0.00010 0.00086 -0.00290 -0.00204 0.01068 D38 -0.00130 0.00011 -0.00106 0.00285 0.00179 0.00049 D39 -3.12598 -0.00004 -0.00469 0.00534 0.00066 -3.12532 D40 -1.82298 -0.00025 -0.01947 -0.00344 -0.02291 -1.84589 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.051308 0.001800 NO RMS Displacement 0.009036 0.001200 NO Predicted change in Energy=-3.579602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240856 -1.426580 1.273565 2 6 0 -0.650684 -0.130507 1.652776 3 1 0 -0.691235 -2.299532 1.734378 4 1 0 -1.417853 -0.016838 2.421737 5 6 0 0.608614 -1.548019 0.177345 6 1 0 0.809544 -2.520927 -0.276301 7 6 0 -0.194766 0.973596 0.948612 8 1 0 -0.585966 1.965862 1.175482 9 6 0 1.563920 -0.445466 -0.127968 10 6 0 1.086551 0.920674 0.218328 11 6 0 2.767424 -0.709664 -0.653692 12 6 0 1.761583 2.036755 -0.096537 13 1 0 2.702424 2.038309 -0.625026 14 1 0 1.425180 3.028049 0.165972 15 1 0 3.506730 0.050690 -0.864176 16 1 0 3.101678 -1.706030 -0.906160 17 16 0 -1.323980 0.302317 -1.009891 18 8 0 -2.697762 0.518194 -0.685540 19 8 0 -0.599288 -0.969642 -1.170348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411228 0.000000 3 H 1.085004 2.170937 0.000000 4 H 2.165870 1.092140 2.492213 0.000000 5 C 1.392137 2.402513 2.163037 3.389451 0.000000 6 H 2.168645 3.401134 2.518766 4.302461 1.092116 7 C 2.422512 1.386634 3.402539 2.155690 2.756595 8 H 3.411361 2.150991 4.303142 2.485213 3.843262 9 C 2.486785 2.859147 3.462892 3.946604 1.490453 10 C 2.895709 2.486083 3.978524 3.464964 2.514865 11 C 3.643905 4.163975 4.493649 5.239734 2.460473 12 C 4.228668 3.684583 5.307725 4.546181 3.775574 13 H 4.926764 4.597334 5.991709 5.521148 4.229609 14 H 4.883253 4.061561 5.943250 4.737367 4.648367 15 H 4.560336 4.863329 5.467992 5.920583 3.469829 16 H 4.000228 4.807353 4.659493 5.861265 2.722925 17 S 3.062093 2.780371 3.834187 3.447716 2.927147 18 O 3.695487 3.174754 4.221579 3.402880 3.993236 19 O 2.511967 2.945644 3.196012 3.805385 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.836762 0.000000 8 H 4.917967 1.090459 0.000000 9 C 2.213284 2.503145 3.483604 0.000000 10 C 3.487980 1.475767 2.192231 1.487998 0.000000 11 C 2.693769 3.765012 4.663641 1.339630 2.498751 12 C 4.659524 2.459663 2.670963 2.490277 1.341807 13 H 4.948862 3.464630 3.749745 2.777120 2.138084 14 H 5.600513 2.730847 2.488385 3.488689 2.135051 15 H 3.772747 4.223627 4.957646 2.136044 2.790332 16 H 2.512898 4.635420 5.604886 2.135253 3.496396 17 S 3.613970 2.358278 2.843924 3.110777 2.775166 18 O 4.658855 3.023712 3.165253 4.404709 3.911520 19 O 2.278292 2.903412 3.757696 2.457801 2.888558 11 12 13 14 15 11 C 0.000000 12 C 2.977408 0.000000 13 H 2.748891 1.079113 0.000000 14 H 4.055116 1.079232 1.799059 0.000000 15 H 1.081210 2.753046 2.157483 3.776072 0.000000 16 H 1.080838 4.057066 3.776045 5.135330 1.803301 17 S 4.229724 3.655570 4.401559 4.046004 4.839453 18 O 5.601510 4.747495 5.610385 4.901336 6.224644 19 O 3.416032 3.970542 4.499605 4.676083 4.241957 16 17 18 19 16 H 0.000000 17 S 4.861138 0.000000 18 O 6.215251 1.427965 0.000000 19 O 3.782751 1.472686 2.617688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134976 -1.581240 1.196940 2 6 0 -0.552827 -0.352423 1.750993 3 1 0 -0.532985 -2.516292 1.577073 4 1 0 -1.272489 -0.354484 2.572486 5 6 0 0.646305 -1.545979 0.045246 6 1 0 0.842822 -2.452152 -0.531771 7 6 0 -0.170551 0.840677 1.156746 8 1 0 -0.571725 1.786332 1.522665 9 6 0 1.552062 -0.384674 -0.183723 10 6 0 1.062965 0.915328 0.350054 11 6 0 2.726249 -0.546174 -0.808070 12 6 0 1.688151 2.082014 0.129978 13 1 0 2.593356 2.176040 -0.449892 14 1 0 1.343925 3.024333 0.527829 15 1 0 3.431202 0.257320 -0.970717 16 1 0 3.069094 -1.494770 -1.196443 17 16 0 -1.403890 0.366177 -0.796509 18 8 0 -2.759462 0.497666 -0.367301 19 8 0 -0.658691 -0.853959 -1.149709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5523382 0.9401015 0.8594486 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 347.6530997169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003061 -0.001428 -0.001446 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.666055337877E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421837 0.000140767 -0.000137271 2 6 -0.000070346 -0.000312340 -0.000184363 3 1 0.000028865 0.000074403 -0.000187883 4 1 0.000027235 0.000033590 -0.000076948 5 6 0.000347157 -0.000342036 0.001084123 6 1 -0.000138549 -0.000007685 0.000013095 7 6 -0.001509207 -0.000885786 -0.002754649 8 1 -0.000124228 -0.000022574 -0.000072760 9 6 0.000042452 -0.000010162 -0.000140835 10 6 0.000086954 0.000076083 0.000076197 11 6 -0.000082885 -0.000037867 0.000128952 12 6 0.000022701 -0.000057614 0.000131379 13 1 -0.000047805 0.000000005 -0.000049057 14 1 -0.000031252 -0.000019092 -0.000070975 15 1 -0.000025642 0.000005729 -0.000020058 16 1 -0.000023001 0.000028756 -0.000034197 17 16 0.001220470 0.001396173 0.002882029 18 8 0.000094868 0.000033577 0.000020450 19 8 -0.000239623 -0.000093926 -0.000607229 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882029 RMS 0.000659592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003231771 RMS 0.000382025 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 DE= -3.18D-05 DEPred=-3.58D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 5.0264D-01 1.6477D-01 Trust test= 8.87D-01 RLast= 5.49D-02 DXMaxT set to 2.99D-01 ITU= 1 -1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00763 0.01089 0.01244 0.01505 0.01629 Eigenvalues --- 0.01874 0.02160 0.02681 0.02844 0.02939 Eigenvalues --- 0.02969 0.03065 0.03088 0.03744 0.06940 Eigenvalues --- 0.10970 0.12201 0.14399 0.15383 0.15810 Eigenvalues --- 0.15979 0.15990 0.16000 0.16004 0.18228 Eigenvalues --- 0.20906 0.21521 0.23736 0.24750 0.25117 Eigenvalues --- 0.26181 0.29172 0.31157 0.32688 0.32809 Eigenvalues --- 0.33069 0.33620 0.35505 0.35792 0.35809 Eigenvalues --- 0.35878 0.35987 0.36026 0.39525 0.45698 Eigenvalues --- 0.58091 0.58622 0.61440 0.853411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.53281911D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.60790 0.16472 0.17220 0.05519 Iteration 1 RMS(Cart)= 0.00131262 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000774 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66683 -0.00028 -0.00036 0.00007 -0.00029 2.66654 R2 2.05036 -0.00015 -0.00017 -0.00015 -0.00031 2.05005 R3 2.63076 -0.00066 -0.00065 -0.00065 -0.00130 2.62946 R4 2.06384 -0.00007 -0.00016 0.00001 -0.00015 2.06369 R5 2.62036 -0.00002 0.00014 -0.00019 -0.00005 2.62031 R6 2.06380 -0.00002 0.00007 -0.00007 0.00000 2.06380 R7 2.81655 -0.00004 0.00034 -0.00038 -0.00004 2.81651 R8 3.59039 0.00070 0.00000 0.00000 0.00000 3.59039 R9 2.06067 0.00001 0.00027 -0.00023 0.00004 2.06071 R10 2.78879 -0.00006 0.00000 -0.00003 -0.00003 2.78877 R11 4.45650 -0.00323 0.00000 0.00000 0.00000 4.45650 R12 2.81191 -0.00002 -0.00004 0.00029 0.00026 2.81217 R13 2.53153 -0.00015 -0.00012 -0.00012 -0.00024 2.53130 R14 2.53565 -0.00009 0.00001 -0.00017 -0.00016 2.53548 R15 2.04319 -0.00001 0.00003 -0.00004 -0.00002 2.04317 R16 2.04249 -0.00003 -0.00009 0.00001 -0.00008 2.04240 R17 2.03923 -0.00002 0.00001 -0.00007 -0.00006 2.03916 R18 2.03945 -0.00003 0.00009 -0.00014 -0.00005 2.03940 R19 2.69846 -0.00008 0.00034 -0.00020 0.00014 2.69861 R20 2.78297 0.00058 0.00104 0.00026 0.00130 2.78427 A1 2.09930 0.00005 -0.00018 0.00026 0.00009 2.09938 A2 2.05885 0.00002 -0.00018 0.00041 0.00024 2.05909 A3 2.11477 -0.00010 -0.00024 -0.00063 -0.00087 2.11389 A4 2.08148 0.00003 -0.00015 0.00034 0.00019 2.08168 A5 2.09363 0.00003 0.00016 0.00003 0.00019 2.09381 A6 2.10092 -0.00006 0.00006 -0.00045 -0.00039 2.10053 A7 2.11421 -0.00014 -0.00020 -0.00031 -0.00051 2.11370 A8 2.08045 0.00016 -0.00012 0.00022 0.00011 2.08056 A9 1.71537 -0.00024 0.00019 -0.00034 -0.00013 1.71523 A10 2.04428 0.00002 0.00013 0.00090 0.00103 2.04530 A11 1.66445 0.00026 -0.00025 -0.00097 -0.00123 1.66321 A12 1.60780 -0.00015 0.00066 -0.00123 -0.00056 1.60724 A13 2.09548 -0.00003 0.00039 -0.00020 0.00022 2.09570 A14 2.10391 -0.00003 0.00000 -0.00008 -0.00007 2.10384 A15 2.03428 0.00008 0.00015 0.00071 0.00089 2.03517 A16 2.01071 -0.00007 -0.00010 0.00007 -0.00002 2.01069 A17 2.10635 0.00001 0.00008 -0.00017 -0.00008 2.10627 A18 2.16592 0.00006 0.00003 0.00008 0.00010 2.16602 A19 2.01156 -0.00010 -0.00011 0.00015 0.00004 2.01160 A20 2.12126 0.00005 0.00011 -0.00007 0.00004 2.12130 A21 2.15035 0.00005 0.00001 -0.00008 -0.00007 2.15028 A22 2.15556 -0.00002 0.00008 -0.00020 -0.00012 2.15544 A23 2.15472 0.00001 -0.00015 0.00020 0.00005 2.15477 A24 1.97289 0.00001 0.00007 0.00001 0.00008 1.97297 A25 2.15884 0.00000 -0.00001 0.00001 0.00000 2.15884 A26 2.15329 0.00000 -0.00004 0.00000 -0.00004 2.15325 A27 1.97096 0.00000 0.00006 0.00001 0.00007 1.97103 A28 2.25073 0.00012 -0.00013 0.00043 0.00030 2.25103 A29 2.09265 -0.00055 -0.00005 0.00096 0.00094 2.09359 D1 0.01101 0.00008 0.00183 -0.00043 0.00139 0.01240 D2 -3.00279 0.00016 0.00111 0.00036 0.00147 -3.00132 D3 3.00089 -0.00011 -0.00241 -0.00021 -0.00262 2.99826 D4 -0.01291 -0.00003 -0.00312 0.00058 -0.00255 -0.01546 D5 -2.94028 0.00021 0.00180 0.00174 0.00354 -2.93674 D6 0.52549 0.00005 0.00244 -0.00130 0.00114 0.52663 D7 -1.16982 0.00032 0.00158 0.00028 0.00184 -1.16798 D8 0.04818 0.00003 -0.00247 0.00205 -0.00042 0.04776 D9 -2.76922 -0.00013 -0.00183 -0.00100 -0.00283 -2.77205 D10 1.81865 0.00015 -0.00269 0.00058 -0.00212 1.81653 D11 3.03559 -0.00011 -0.00055 -0.00107 -0.00162 3.03397 D12 -0.45024 -0.00001 0.00157 0.00051 0.00208 -0.44816 D13 0.02323 -0.00004 -0.00125 -0.00033 -0.00158 0.02165 D14 2.82058 0.00006 0.00086 0.00126 0.00212 2.82270 D15 -0.56544 0.00003 -0.00019 0.00109 0.00090 -0.56454 D16 2.55558 0.00007 0.00060 0.00016 0.00075 2.55633 D17 2.88752 -0.00010 0.00048 -0.00162 -0.00114 2.88638 D18 -0.27465 -0.00005 0.00126 -0.00255 -0.00128 -0.27594 D19 1.19229 -0.00032 0.00040 0.00002 0.00044 1.19273 D20 -1.96988 -0.00027 0.00119 -0.00090 0.00029 -1.96959 D21 0.90004 0.00010 -0.00058 -0.00015 -0.00073 0.89931 D22 3.03948 -0.00003 -0.00080 -0.00077 -0.00158 3.03791 D23 -1.19290 0.00000 -0.00061 -0.00011 -0.00072 -1.19362 D24 0.37709 0.00003 0.00063 -0.00074 -0.00011 0.37697 D25 -2.75934 -0.00009 -0.00247 0.00031 -0.00216 -2.76150 D26 -3.09714 0.00011 0.00272 0.00062 0.00334 -3.09380 D27 0.04962 -0.00001 -0.00038 0.00167 0.00129 0.05092 D28 0.11375 -0.00012 -0.00134 -0.00006 -0.00139 0.11236 D29 -3.03311 -0.00001 0.00182 -0.00113 0.00069 -3.03242 D30 -3.00647 -0.00017 -0.00216 0.00091 -0.00124 -3.00771 D31 0.12985 -0.00005 0.00100 -0.00016 0.00085 0.13070 D32 -3.10718 -0.00005 -0.00101 0.00084 -0.00017 -3.10735 D33 0.02824 0.00001 -0.00001 0.00116 0.00115 0.02939 D34 0.01193 0.00000 -0.00015 -0.00017 -0.00032 0.01160 D35 -3.13584 0.00006 0.00085 0.00015 0.00099 -3.13484 D36 3.13649 0.00012 0.00223 0.00009 0.00232 3.13881 D37 0.01068 0.00000 0.00111 -0.00160 -0.00049 0.01019 D38 0.00049 -0.00001 -0.00112 0.00122 0.00011 0.00059 D39 -3.12532 -0.00013 -0.00225 -0.00046 -0.00271 -3.12803 D40 -1.84589 0.00009 0.00172 0.00076 0.00249 -1.84340 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.004663 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-3.025564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239674 -1.426529 1.274049 2 6 0 -0.651007 -0.130793 1.652200 3 1 0 -0.691485 -2.299631 1.732780 4 1 0 -1.419976 -0.017280 2.419269 5 6 0 0.609469 -1.548093 0.178464 6 1 0 0.808509 -2.521058 -0.275888 7 6 0 -0.194207 0.973642 0.949180 8 1 0 -0.587529 1.965548 1.174046 9 6 0 1.564651 -0.445564 -0.127238 10 6 0 1.087538 0.920657 0.219683 11 6 0 2.767723 -0.709845 -0.653589 12 6 0 1.762074 2.036681 -0.096080 13 1 0 2.702161 2.038254 -0.625841 14 1 0 1.424716 3.028073 0.164719 15 1 0 3.506864 0.050536 -0.864508 16 1 0 3.101357 -1.706061 -0.907277 17 16 0 -1.324103 0.303095 -1.009181 18 8 0 -2.697604 0.518651 -0.683097 19 8 0 -0.598217 -0.969041 -1.169134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411073 0.000000 3 H 1.084839 2.170712 0.000000 4 H 2.165785 1.092060 2.492206 0.000000 5 C 1.391448 2.401965 2.161756 3.388693 0.000000 6 H 2.167714 3.400158 2.516696 4.301037 1.092115 7 C 2.422484 1.386606 3.402297 2.155365 2.756636 8 H 3.411333 2.151117 4.302877 2.484987 3.843132 9 C 2.486259 2.859129 3.462280 3.946660 1.490435 10 C 2.895248 2.485999 3.978020 3.464901 2.514950 11 C 3.643331 4.164094 4.493139 5.240127 2.460291 12 C 4.228247 3.684750 5.307380 4.546557 3.775509 13 H 4.926327 4.597605 5.991425 5.521769 4.229438 14 H 4.883061 4.061977 5.943194 4.738085 4.648237 15 H 4.559791 4.863598 5.467662 5.921279 3.469625 16 H 3.999851 4.807559 4.659171 5.861770 2.722736 17 S 3.062797 2.779256 3.833111 3.444721 2.928498 18 O 3.695344 3.172372 4.219442 3.397680 3.993801 19 O 2.511372 2.943700 3.193786 3.802338 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.836555 0.000000 8 H 4.917405 1.090480 0.000000 9 C 2.213939 2.503278 3.484061 0.000000 10 C 3.488388 1.475752 2.192820 1.488136 0.000000 11 C 2.694748 3.765107 4.664300 1.339505 2.498832 12 C 4.659893 2.459605 2.671875 2.490278 1.341721 13 H 4.949315 3.464540 3.750592 2.777028 2.137976 14 H 5.600599 2.730747 2.489343 3.488692 2.134927 15 H 3.773684 4.223685 4.958531 2.135854 2.790289 16 H 2.513966 4.635513 5.605399 2.135130 3.496448 17 S 3.614083 2.358278 2.841262 3.111786 2.776239 18 O 4.658163 3.022969 3.161472 4.405168 3.912023 19 O 2.277174 2.902498 3.755319 2.457146 2.888172 11 12 13 14 15 11 C 0.000000 12 C 2.977507 0.000000 13 H 2.749022 1.079079 0.000000 14 H 4.055284 1.079206 1.799053 0.000000 15 H 1.081201 2.753097 2.157668 3.776291 0.000000 16 H 1.080794 4.057072 3.776038 5.135399 1.803303 17 S 4.230311 3.655620 4.400969 4.044694 4.839727 18 O 5.601774 4.747392 5.609807 4.899951 6.224746 19 O 3.415043 3.969481 4.497942 4.674221 4.240757 16 17 18 19 16 H 0.000000 17 S 4.861254 0.000000 18 O 6.215106 1.428041 0.000000 19 O 3.781350 1.473373 2.618566 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134087 -1.581784 1.196104 2 6 0 -0.554245 -0.353582 1.749378 3 1 0 -0.533459 -2.517077 1.573734 4 1 0 -1.276205 -0.356203 2.568745 5 6 0 0.647439 -1.546027 0.045423 6 1 0 0.842659 -2.451963 -0.532404 7 6 0 -0.171222 0.840097 1.156840 8 1 0 -0.575177 1.785275 1.520990 9 6 0 1.552694 -0.384268 -0.183103 10 6 0 1.063123 0.915373 0.351501 11 6 0 2.726771 -0.545112 -0.807558 12 6 0 1.687399 2.082414 0.131251 13 1 0 2.592006 2.177141 -0.449374 14 1 0 1.341549 3.024726 0.527636 15 1 0 3.431288 0.258791 -0.970017 16 1 0 3.069477 -1.493168 -1.197248 17 16 0 -1.404143 0.366463 -0.796888 18 8 0 -2.759571 0.496753 -0.366612 19 8 0 -0.657065 -0.853453 -1.149747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5528238 0.9401658 0.8593370 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 347.6677291854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000225 0.000152 -0.000178 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.665793686619E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095084 0.000054888 0.000142433 2 6 -0.000019760 -0.000076567 0.000010073 3 1 0.000001984 -0.000009169 0.000002207 4 1 0.000005940 0.000013656 -0.000005157 5 6 0.000677175 -0.000323803 0.000546060 6 1 0.000013140 -0.000007175 0.000003575 7 6 -0.001639630 -0.000910467 -0.002889555 8 1 0.000002135 -0.000019202 0.000009735 9 6 -0.000005321 0.000017533 0.000031735 10 6 0.000000935 -0.000023559 0.000003303 11 6 0.000008230 -0.000008623 -0.000006557 12 6 -0.000023792 0.000017054 -0.000022773 13 1 0.000010124 0.000002136 0.000006991 14 1 0.000012665 -0.000003889 0.000007401 15 1 0.000003179 0.000002057 -0.000006172 16 1 0.000002548 0.000003800 -0.000003885 17 16 0.001551900 0.000930469 0.002888710 18 8 0.000141584 -0.000016886 -0.000028102 19 8 -0.000647952 0.000357746 -0.000690022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889555 RMS 0.000668017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003190330 RMS 0.000364151 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 DE= -2.62D-06 DEPred=-3.03D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0264D-01 3.3278D-02 Trust test= 8.65D-01 RLast= 1.11D-02 DXMaxT set to 2.99D-01 ITU= 1 1 -1 1 1 1 0 -1 0 0 1 0 Eigenvalues --- 0.00763 0.01092 0.01224 0.01507 0.01629 Eigenvalues --- 0.01871 0.02111 0.02718 0.02917 0.02939 Eigenvalues --- 0.03012 0.03071 0.03122 0.03736 0.07000 Eigenvalues --- 0.10824 0.12235 0.14191 0.15384 0.15808 Eigenvalues --- 0.15968 0.15990 0.16000 0.16005 0.18179 Eigenvalues --- 0.20910 0.21462 0.23652 0.24761 0.25106 Eigenvalues --- 0.26288 0.29217 0.31264 0.32703 0.32904 Eigenvalues --- 0.33033 0.33745 0.35463 0.35789 0.35810 Eigenvalues --- 0.35889 0.35969 0.35994 0.43560 0.47392 Eigenvalues --- 0.58254 0.59170 0.62078 0.842661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.58421357D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87144 0.09428 0.01896 0.01067 0.00464 Iteration 1 RMS(Cart)= 0.00028050 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66654 -0.00007 0.00002 -0.00009 -0.00007 2.66647 R2 2.05005 0.00001 0.00003 -0.00002 0.00001 2.05005 R3 2.62946 0.00012 0.00014 0.00020 0.00034 2.62979 R4 2.06369 -0.00001 0.00001 -0.00003 -0.00002 2.06367 R5 2.62031 0.00004 0.00002 0.00009 0.00011 2.62041 R6 2.06380 0.00001 0.00001 0.00000 0.00001 2.06381 R7 2.81651 -0.00002 0.00004 -0.00001 0.00003 2.81654 R8 3.59039 0.00076 0.00000 0.00000 0.00000 3.59039 R9 2.06071 -0.00002 0.00002 -0.00007 -0.00005 2.06066 R10 2.78877 0.00000 0.00002 -0.00003 -0.00001 2.78876 R11 4.45650 -0.00319 0.00000 0.00000 0.00000 4.45650 R12 2.81217 -0.00003 -0.00003 0.00002 -0.00001 2.81216 R13 2.53130 0.00002 0.00002 0.00001 0.00003 2.53133 R14 2.53548 0.00001 0.00002 0.00000 0.00002 2.53550 R15 2.04317 0.00000 0.00000 0.00001 0.00001 2.04318 R16 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R17 2.03916 0.00001 0.00001 0.00001 0.00002 2.03918 R18 2.03940 -0.00001 0.00001 -0.00003 -0.00002 2.03939 R19 2.69861 -0.00015 0.00000 -0.00017 -0.00016 2.69844 R20 2.78427 -0.00005 -0.00009 -0.00008 -0.00017 2.78410 A1 2.09938 0.00002 -0.00004 0.00009 0.00005 2.09943 A2 2.05909 -0.00007 -0.00004 0.00001 -0.00003 2.05906 A3 2.11389 0.00004 0.00010 -0.00014 -0.00003 2.11386 A4 2.08168 0.00002 -0.00005 0.00013 0.00008 2.08176 A5 2.09381 -0.00001 -0.00001 0.00005 0.00004 2.09385 A6 2.10053 -0.00001 0.00006 -0.00015 -0.00009 2.10045 A7 2.11370 -0.00004 0.00005 -0.00003 0.00003 2.11372 A8 2.08056 0.00009 -0.00002 -0.00006 -0.00008 2.08048 A9 1.71523 -0.00017 0.00002 0.00003 0.00005 1.71528 A10 2.04530 -0.00003 -0.00012 0.00010 -0.00002 2.04528 A11 1.66321 0.00025 0.00014 0.00002 0.00016 1.66337 A12 1.60724 -0.00017 0.00010 -0.00009 0.00001 1.60725 A13 2.09570 -0.00004 0.00002 -0.00012 -0.00010 2.09560 A14 2.10384 0.00004 0.00002 -0.00001 0.00002 2.10385 A15 2.03517 -0.00001 -0.00010 0.00015 0.00005 2.03522 A16 2.01069 -0.00006 -0.00001 0.00005 0.00004 2.01073 A17 2.10627 0.00003 0.00002 -0.00003 -0.00001 2.10626 A18 2.16602 0.00003 -0.00001 -0.00001 -0.00003 2.16600 A19 2.01160 0.00000 -0.00001 0.00004 0.00003 2.01163 A20 2.12130 -0.00001 0.00000 -0.00004 -0.00004 2.12126 A21 2.15028 0.00000 0.00001 0.00000 0.00001 2.15029 A22 2.15544 0.00000 0.00002 -0.00002 0.00000 2.15544 A23 2.15477 0.00000 -0.00002 0.00005 0.00003 2.15480 A24 1.97297 -0.00001 0.00000 -0.00003 -0.00003 1.97294 A25 2.15884 0.00000 0.00000 0.00000 0.00000 2.15884 A26 2.15325 0.00001 0.00000 0.00003 0.00004 2.15329 A27 1.97103 -0.00001 0.00000 -0.00003 -0.00004 1.97099 A28 2.25103 0.00001 -0.00002 0.00008 0.00006 2.25109 A29 2.09359 -0.00074 -0.00012 0.00003 -0.00009 2.09350 D1 0.01240 0.00005 -0.00005 0.00016 0.00011 0.01251 D2 -3.00132 0.00010 -0.00007 -0.00014 -0.00021 -3.00153 D3 2.99826 -0.00002 0.00010 -0.00014 -0.00003 2.99823 D4 -0.01546 0.00004 0.00009 -0.00044 -0.00035 -0.01581 D5 -2.93674 0.00009 -0.00031 0.00024 -0.00007 -2.93681 D6 0.52663 0.00000 0.00002 0.00017 0.00019 0.52682 D7 -1.16798 0.00027 -0.00011 0.00027 0.00016 -1.16781 D8 0.04776 0.00002 -0.00016 -0.00004 -0.00020 0.04756 D9 -2.77205 -0.00007 0.00016 -0.00011 0.00005 -2.77200 D10 1.81653 0.00020 0.00003 -0.00001 0.00002 1.81655 D11 3.03397 -0.00002 0.00008 0.00024 0.00032 3.03429 D12 -0.44816 -0.00005 -0.00011 0.00035 0.00023 -0.44793 D13 0.02165 0.00003 0.00007 -0.00009 -0.00002 0.02163 D14 2.82270 0.00000 -0.00012 0.00002 -0.00010 2.82260 D15 -0.56454 0.00001 -0.00012 0.00019 0.00007 -0.56447 D16 2.55633 0.00006 -0.00003 0.00043 0.00040 2.55673 D17 2.88638 -0.00008 0.00016 0.00014 0.00030 2.88668 D18 -0.27594 -0.00003 0.00025 0.00039 0.00064 -0.27530 D19 1.19273 -0.00027 -0.00005 0.00016 0.00012 1.19285 D20 -1.96959 -0.00022 0.00005 0.00041 0.00046 -1.96913 D21 0.89931 0.00005 -0.00012 0.00022 0.00010 0.89941 D22 3.03791 0.00003 -0.00003 0.00020 0.00017 3.03807 D23 -1.19362 0.00000 -0.00013 0.00029 0.00016 -1.19346 D24 0.37697 0.00006 0.00002 0.00003 0.00004 0.37702 D25 -2.76150 0.00002 0.00005 -0.00015 -0.00009 -2.76159 D26 -3.09380 0.00002 -0.00015 0.00008 -0.00007 -3.09387 D27 0.05092 -0.00002 -0.00011 -0.00009 -0.00020 0.05071 D28 0.11236 -0.00005 0.00010 -0.00025 -0.00015 0.11221 D29 -3.03242 0.00000 0.00007 -0.00008 -0.00001 -3.03243 D30 -3.00771 -0.00010 0.00001 -0.00051 -0.00050 -3.00821 D31 0.13070 -0.00005 -0.00003 -0.00033 -0.00037 0.13033 D32 -3.10735 -0.00003 -0.00007 -0.00029 -0.00036 -3.10770 D33 0.02939 -0.00002 -0.00016 0.00006 -0.00010 0.02929 D34 0.01160 0.00002 0.00004 -0.00002 0.00001 0.01161 D35 -3.13484 0.00003 -0.00006 0.00032 0.00027 -3.13458 D36 3.13881 0.00001 -0.00014 0.00002 -0.00012 3.13869 D37 0.01019 0.00003 0.00015 0.00019 0.00034 0.01052 D38 0.00059 -0.00003 -0.00010 -0.00016 -0.00026 0.00033 D39 -3.12803 -0.00001 0.00019 0.00000 0.00019 -3.12784 D40 -1.84340 0.00001 0.00003 0.00001 0.00005 -1.84336 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-7.781998D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3914 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0921 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4904 -DE/DX = 0.0 ! ! R8 R(5,19) 1.9 -DE/DX = 0.0008 ! ! R9 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4758 -DE/DX = 0.0 ! ! R11 R(7,17) 2.3583 -DE/DX = -0.0032 ! ! R12 R(9,10) 1.4881 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3395 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3417 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0808 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0791 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0792 -DE/DX = 0.0 ! ! R19 R(17,18) 1.428 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4734 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.2858 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.9773 -DE/DX = -0.0001 ! ! A3 A(3,1,5) 121.1172 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.2713 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9665 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.3517 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.106 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.2072 -DE/DX = 0.0001 ! ! A9 A(1,5,19) 98.2756 -DE/DX = -0.0002 ! ! A10 A(6,5,9) 117.1872 -DE/DX = 0.0 ! ! A11 A(6,5,19) 95.2952 -DE/DX = 0.0003 ! ! A12 A(9,5,19) 92.088 -DE/DX = -0.0002 ! ! A13 A(2,7,8) 120.0748 -DE/DX = 0.0 ! ! A14 A(2,7,10) 120.5411 -DE/DX = 0.0 ! ! A15 A(8,7,10) 116.6066 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.2042 -DE/DX = -0.0001 ! ! A17 A(5,9,11) 120.6803 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.1039 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.256 -DE/DX = 0.0 ! ! A20 A(7,10,12) 121.5416 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.2021 -DE/DX = 0.0 ! ! A22 A(9,11,15) 123.4974 -DE/DX = 0.0 ! ! A23 A(9,11,16) 123.4592 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0428 -DE/DX = 0.0 ! ! A25 A(10,12,13) 123.6924 -DE/DX = 0.0 ! ! A26 A(10,12,14) 123.3723 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9317 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.9743 -DE/DX = 0.0 ! ! A29 A(5,19,17) 119.954 -DE/DX = -0.0007 ! ! D1 D(3,1,2,4) 0.7105 -DE/DX = 0.0001 ! ! D2 D(3,1,2,7) -171.9629 -DE/DX = 0.0001 ! ! D3 D(5,1,2,4) 171.7879 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -0.8855 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -168.2629 -DE/DX = 0.0001 ! ! D6 D(2,1,5,9) 30.1737 -DE/DX = 0.0 ! ! D7 D(2,1,5,19) -66.9201 -DE/DX = 0.0003 ! ! D8 D(3,1,5,6) 2.7366 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -158.8267 -DE/DX = -0.0001 ! ! D10 D(3,1,5,19) 104.0795 -DE/DX = 0.0002 ! ! D11 D(1,2,7,8) 173.8339 -DE/DX = 0.0 ! ! D12 D(1,2,7,10) -25.6778 -DE/DX = 0.0 ! ! D13 D(4,2,7,8) 1.2404 -DE/DX = 0.0 ! ! D14 D(4,2,7,10) 161.7287 -DE/DX = 0.0 ! ! D15 D(1,5,9,10) -32.3456 -DE/DX = 0.0 ! ! D16 D(1,5,9,11) 146.467 -DE/DX = 0.0001 ! ! D17 D(6,5,9,10) 165.3773 -DE/DX = -0.0001 ! ! D18 D(6,5,9,11) -15.81 -DE/DX = 0.0 ! ! D19 D(19,5,9,10) 68.3384 -DE/DX = -0.0003 ! ! D20 D(19,5,9,11) -112.849 -DE/DX = -0.0002 ! ! D21 D(1,5,19,17) 51.5267 -DE/DX = 0.0 ! ! D22 D(6,5,19,17) 174.0592 -DE/DX = 0.0 ! ! D23 D(9,5,19,17) -68.3896 -DE/DX = 0.0 ! ! D24 D(2,7,10,9) 21.599 -DE/DX = 0.0001 ! ! D25 D(2,7,10,12) -158.2221 -DE/DX = 0.0 ! ! D26 D(8,7,10,9) -177.2616 -DE/DX = 0.0 ! ! D27 D(8,7,10,12) 2.9173 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) 6.4375 -DE/DX = 0.0 ! ! D29 D(5,9,10,12) -173.7447 -DE/DX = 0.0 ! ! D30 D(11,9,10,7) -172.3292 -DE/DX = -0.0001 ! ! D31 D(11,9,10,12) 7.4885 -DE/DX = -0.0001 ! ! D32 D(5,9,11,15) -178.0378 -DE/DX = 0.0 ! ! D33 D(5,9,11,16) 1.6842 -DE/DX = 0.0 ! ! D34 D(10,9,11,15) 0.6647 -DE/DX = 0.0 ! ! D35 D(10,9,11,16) -179.6133 -DE/DX = 0.0 ! ! D36 D(7,10,12,13) 179.8406 -DE/DX = 0.0 ! ! D37 D(7,10,12,14) 0.5836 -DE/DX = 0.0 ! ! D38 D(9,10,12,13) 0.034 -DE/DX = 0.0 ! ! D39 D(9,10,12,14) -179.223 -DE/DX = 0.0 ! ! D40 D(18,17,19,5) -105.6193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239674 -1.426529 1.274049 2 6 0 -0.651007 -0.130793 1.652200 3 1 0 -0.691485 -2.299631 1.732780 4 1 0 -1.419976 -0.017280 2.419269 5 6 0 0.609469 -1.548093 0.178464 6 1 0 0.808509 -2.521058 -0.275888 7 6 0 -0.194207 0.973642 0.949180 8 1 0 -0.587529 1.965548 1.174046 9 6 0 1.564651 -0.445564 -0.127238 10 6 0 1.087538 0.920657 0.219683 11 6 0 2.767723 -0.709845 -0.653589 12 6 0 1.762074 2.036681 -0.096080 13 1 0 2.702161 2.038254 -0.625841 14 1 0 1.424716 3.028073 0.164719 15 1 0 3.506864 0.050536 -0.864508 16 1 0 3.101357 -1.706061 -0.907277 17 16 0 -1.324103 0.303095 -1.009181 18 8 0 -2.697604 0.518651 -0.683097 19 8 0 -0.598217 -0.969041 -1.169134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411073 0.000000 3 H 1.084839 2.170712 0.000000 4 H 2.165785 1.092060 2.492206 0.000000 5 C 1.391448 2.401965 2.161756 3.388693 0.000000 6 H 2.167714 3.400158 2.516696 4.301037 1.092115 7 C 2.422484 1.386606 3.402297 2.155365 2.756636 8 H 3.411333 2.151117 4.302877 2.484987 3.843132 9 C 2.486259 2.859129 3.462280 3.946660 1.490435 10 C 2.895248 2.485999 3.978020 3.464901 2.514950 11 C 3.643331 4.164094 4.493139 5.240127 2.460291 12 C 4.228247 3.684750 5.307380 4.546557 3.775509 13 H 4.926327 4.597605 5.991425 5.521769 4.229438 14 H 4.883061 4.061977 5.943194 4.738085 4.648237 15 H 4.559791 4.863598 5.467662 5.921279 3.469625 16 H 3.999851 4.807559 4.659171 5.861770 2.722736 17 S 3.062797 2.779256 3.833111 3.444721 2.928498 18 O 3.695344 3.172372 4.219442 3.397680 3.993801 19 O 2.511372 2.943700 3.193786 3.802338 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.836555 0.000000 8 H 4.917405 1.090480 0.000000 9 C 2.213939 2.503278 3.484061 0.000000 10 C 3.488388 1.475752 2.192820 1.488136 0.000000 11 C 2.694748 3.765107 4.664300 1.339505 2.498832 12 C 4.659893 2.459605 2.671875 2.490278 1.341721 13 H 4.949315 3.464540 3.750592 2.777028 2.137976 14 H 5.600599 2.730747 2.489343 3.488692 2.134927 15 H 3.773684 4.223685 4.958531 2.135854 2.790289 16 H 2.513966 4.635513 5.605399 2.135130 3.496448 17 S 3.614083 2.358278 2.841262 3.111786 2.776239 18 O 4.658163 3.022969 3.161472 4.405168 3.912023 19 O 2.277174 2.902498 3.755319 2.457146 2.888172 11 12 13 14 15 11 C 0.000000 12 C 2.977507 0.000000 13 H 2.749022 1.079079 0.000000 14 H 4.055284 1.079206 1.799053 0.000000 15 H 1.081201 2.753097 2.157668 3.776291 0.000000 16 H 1.080794 4.057072 3.776038 5.135399 1.803303 17 S 4.230311 3.655620 4.400969 4.044694 4.839727 18 O 5.601774 4.747392 5.609807 4.899951 6.224746 19 O 3.415043 3.969481 4.497942 4.674221 4.240757 16 17 18 19 16 H 0.000000 17 S 4.861254 0.000000 18 O 6.215106 1.428041 0.000000 19 O 3.781350 1.473373 2.618566 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134087 -1.581784 1.196104 2 6 0 -0.554245 -0.353582 1.749378 3 1 0 -0.533459 -2.517077 1.573734 4 1 0 -1.276205 -0.356203 2.568745 5 6 0 0.647439 -1.546027 0.045423 6 1 0 0.842659 -2.451963 -0.532404 7 6 0 -0.171222 0.840097 1.156840 8 1 0 -0.575177 1.785275 1.520990 9 6 0 1.552694 -0.384268 -0.183103 10 6 0 1.063123 0.915373 0.351501 11 6 0 2.726771 -0.545112 -0.807558 12 6 0 1.687399 2.082414 0.131251 13 1 0 2.592006 2.177141 -0.449374 14 1 0 1.341549 3.024726 0.527636 15 1 0 3.431288 0.258791 -0.970017 16 1 0 3.069477 -1.493168 -1.197248 17 16 0 -1.404143 0.366463 -0.796888 18 8 0 -2.759571 0.496753 -0.366612 19 8 0 -0.657065 -0.853453 -1.149747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5528238 0.9401658 0.8593370 ********************************************************************** 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 -- -1.17200 -1.11031 -1.07186 -1.01698 -0.99374 Alpha occ. eigenvalues -- -0.90128 -0.84935 -0.77481 -0.75188 -0.71896 Alpha occ. eigenvalues -- -0.63526 -0.61180 -0.60362 -0.58618 -0.55023 Alpha occ. eigenvalues -- -0.54430 -0.52661 -0.52166 -0.51415 -0.49322 Alpha occ. eigenvalues -- -0.47531 -0.45676 -0.44586 -0.43718 -0.42745 Alpha occ. eigenvalues -- -0.40495 -0.37363 -0.35279 -0.31219 Alpha virt. eigenvalues -- -0.03098 -0.01783 0.01285 0.02568 0.04824 Alpha virt. eigenvalues -- 0.07910 0.09674 0.13163 0.13599 0.14967 Alpha virt. eigenvalues -- 0.16517 0.17096 0.18612 0.19427 0.20415 Alpha virt. eigenvalues -- 0.20835 0.20998 0.21232 0.21737 0.22071 Alpha virt. eigenvalues -- 0.22320 0.22824 0.23482 0.26722 0.27771 Alpha virt. eigenvalues -- 0.28304 0.28928 0.31998 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17200 -1.11031 -1.07186 -1.01698 -0.99374 1 1 C 1S 0.09345 -0.26616 -0.15887 0.35365 0.15855 2 1PX -0.00181 -0.03539 -0.02476 -0.02533 0.07280 3 1PY 0.04443 -0.09023 -0.05277 0.09005 -0.05092 4 1PZ -0.02294 0.05901 0.01117 0.00776 -0.09876 5 2 C 1S 0.11860 -0.25756 -0.18248 0.38954 -0.13637 6 1PX 0.00953 -0.06261 -0.03833 0.02318 -0.00521 7 1PY 0.01151 0.00202 -0.01053 -0.04410 -0.12892 8 1PZ -0.05221 0.08325 0.04147 -0.05512 0.00753 9 3 H 1S 0.02414 -0.07378 -0.04673 0.13009 0.06442 10 4 H 1S 0.03480 -0.07106 -0.05813 0.14872 -0.05754 11 5 C 1S 0.08322 -0.30672 -0.15761 0.11103 0.36923 12 1PX -0.02666 0.01469 -0.03628 -0.12284 0.05232 13 1PY 0.03807 -0.09034 -0.03172 -0.03925 0.00800 14 1PZ 0.01509 -0.04209 -0.05349 0.11803 -0.00507 15 6 H 1S 0.01981 -0.09664 -0.04980 0.02291 0.17221 16 7 C 1S 0.12870 -0.25507 -0.18992 0.14350 -0.34852 17 1PX -0.01455 -0.05633 -0.03469 -0.09386 -0.05643 18 1PY -0.04366 0.08498 0.04196 -0.13467 -0.03161 19 1PZ -0.03232 0.02540 0.00115 0.08630 0.01706 20 8 H 1S 0.04153 -0.07131 -0.06743 0.03757 -0.16166 21 9 C 1S 0.07011 -0.32220 -0.22478 -0.31672 0.28576 22 1PX -0.03447 0.06095 -0.00278 -0.13975 0.06828 23 1PY 0.00461 -0.00330 -0.01307 -0.08757 -0.19519 24 1PZ 0.01322 -0.03184 -0.02422 0.06838 -0.07177 25 10 C 1S 0.08635 -0.30066 -0.22630 -0.28999 -0.33879 26 1PX -0.03292 0.02422 -0.00531 -0.13916 0.05616 27 1PY -0.02422 0.06604 0.02262 -0.06147 -0.17954 28 1PZ 0.00346 -0.00068 -0.00922 0.08994 -0.06381 29 11 C 1S 0.01596 -0.14404 -0.13391 -0.34717 0.30573 30 1PX -0.01399 0.07631 0.05419 0.08808 -0.09125 31 1PY 0.00213 -0.01043 -0.01171 -0.04534 -0.04372 32 1PZ 0.00656 -0.04052 -0.03477 -0.05007 0.03785 33 12 C 1S 0.02394 -0.12864 -0.12681 -0.31242 -0.33851 34 1PX -0.01263 0.03487 0.02567 0.02117 0.08476 35 1PY -0.01641 0.07218 0.05877 0.10336 0.07282 36 1PZ 0.00310 -0.00982 -0.01116 0.00464 -0.04254 37 13 H 1S 0.00629 -0.04542 -0.04725 -0.13967 -0.10514 38 14 H 1S 0.00848 -0.04069 -0.04298 -0.10444 -0.14847 39 15 H 1S 0.00478 -0.04897 -0.05025 -0.15123 0.08956 40 16 H 1S 0.00460 -0.04810 -0.04511 -0.11975 0.14063 41 17 S 1S 0.61048 0.08345 0.10544 -0.04324 -0.02286 42 1PX -0.13720 -0.27835 0.25230 -0.00017 -0.05076 43 1PY -0.15946 0.09950 -0.23831 0.01744 -0.01639 44 1PZ 0.06624 0.03364 -0.13903 0.04396 -0.02038 45 1D 0 -0.04690 -0.01016 -0.01351 0.00790 -0.00572 46 1D+1 -0.04396 -0.02505 0.00221 0.00701 -0.00582 47 1D-1 0.02128 -0.00149 0.02133 -0.00635 -0.00457 48 1D+2 0.03874 0.04379 -0.05380 -0.00097 0.00741 49 1D-2 -0.05296 0.00803 -0.04100 0.00741 -0.00252 50 18 O 1S 0.47804 0.41270 -0.36132 -0.02312 0.07445 51 1PX 0.25418 0.13757 -0.09008 -0.00866 0.00799 52 1PY -0.05185 -0.00608 -0.02012 0.00259 -0.00628 53 1PZ -0.07439 -0.05409 0.01714 0.01450 -0.01231 54 19 O 1S 0.37650 -0.26860 0.60253 -0.07514 0.03253 55 1PX -0.12052 -0.03228 -0.10766 0.01941 0.04355 56 1PY 0.16470 -0.04956 0.16712 -0.03735 -0.03767 57 1PZ 0.08195 -0.06397 0.02550 0.02658 0.02695 6 7 8 9 10 O O O O O Eigenvalues -- -0.90128 -0.84935 -0.77481 -0.75188 -0.71896 1 1 C 1S -0.24524 0.32370 -0.11607 0.10427 -0.23970 2 1PX -0.09824 -0.13104 0.07620 0.04906 0.01032 3 1PY 0.12295 0.01875 -0.08826 -0.09814 0.15297 4 1PZ 0.15666 0.15605 -0.14319 -0.06520 0.01643 5 2 C 1S 0.29633 0.26671 -0.03582 -0.15591 0.20740 6 1PX -0.03445 -0.05800 -0.02720 0.01881 -0.10560 7 1PY 0.17733 -0.23197 0.22760 -0.01213 0.09706 8 1PZ 0.02411 0.06613 0.00836 -0.07532 0.09050 9 3 H 1S -0.11866 0.19464 -0.05347 0.07263 -0.18826 10 4 H 1S 0.15372 0.17029 -0.00159 -0.11236 0.17839 11 5 C 1S -0.34227 -0.18314 0.24759 0.05047 0.12609 12 1PX 0.09813 -0.10203 0.00254 -0.01029 0.19276 13 1PY 0.07360 -0.08675 -0.17405 -0.09233 0.11266 14 1PZ -0.08381 0.10067 -0.11365 0.11766 -0.14755 15 6 H 1S -0.15246 -0.07896 0.23742 0.02773 0.06704 16 7 C 1S 0.27035 -0.25537 0.27549 0.06040 -0.13388 17 1PX -0.11041 -0.08121 -0.11134 -0.01901 -0.19266 18 1PY -0.09779 -0.05917 0.13595 0.08688 -0.14321 19 1PZ 0.10799 0.08619 0.11270 -0.10233 0.13379 20 8 H 1S 0.11630 -0.10876 0.24163 0.05717 -0.06564 21 9 C 1S 0.11261 -0.15430 -0.22849 -0.10945 0.19208 22 1PX 0.19634 0.21565 0.06629 0.05144 -0.09221 23 1PY 0.01305 0.04646 -0.26853 -0.04872 -0.16431 24 1PZ -0.09724 -0.08855 -0.10869 -0.01810 -0.01151 25 10 C 1S -0.13609 -0.13230 -0.21534 -0.04010 -0.20745 26 1PX -0.08132 0.19061 -0.11383 -0.09259 0.14925 27 1PY -0.14054 0.18848 0.25165 0.06933 -0.01589 28 1PZ 0.04242 -0.07318 0.11917 0.02915 -0.11252 29 11 C 1S 0.37185 0.25458 0.16912 0.11300 -0.22237 30 1PX -0.01784 0.08354 0.10419 0.08032 -0.20430 31 1PY 0.00337 0.03792 -0.12265 -0.03357 -0.03283 32 1PZ 0.01028 -0.03103 -0.08540 -0.04077 0.08542 33 12 C 1S -0.31295 0.32718 0.18728 -0.00603 0.24161 34 1PX 0.02537 0.07359 -0.00958 -0.02974 0.14253 35 1PY 0.02357 0.04503 0.17387 0.03667 0.16556 36 1PZ -0.00889 -0.03439 0.03603 0.01104 -0.07252 37 13 H 1S -0.12303 0.20475 0.08797 -0.01479 0.20935 38 14 H 1S -0.13896 0.15329 0.18642 0.02340 0.16126 39 15 H 1S 0.15983 0.17369 0.08009 0.07278 -0.19777 40 16 H 1S 0.16367 0.12013 0.17987 0.09463 -0.14900 41 17 S 1S 0.03931 -0.02330 -0.10595 0.48120 0.16575 42 1PX 0.03384 -0.03444 -0.01327 0.07362 0.00531 43 1PY 0.00153 -0.05004 0.01704 0.04017 0.00825 44 1PZ 0.01658 -0.04789 0.04669 0.00695 -0.00218 45 1D 0 0.00689 -0.00282 0.00350 0.00719 0.00259 46 1D+1 0.00257 -0.00621 0.00233 0.00842 -0.00204 47 1D-1 0.00546 0.00406 -0.00284 0.00139 -0.00386 48 1D+2 -0.00740 -0.00951 0.00214 -0.01272 0.00273 49 1D-2 -0.00018 -0.00435 0.00466 0.00291 -0.00186 50 18 O 1S -0.07573 -0.00120 0.08742 -0.46270 -0.16780 51 1PX 0.00481 -0.00995 -0.03411 0.22415 0.10033 52 1PY 0.00165 -0.01324 0.01097 -0.01154 -0.01052 53 1PZ 0.01014 -0.01086 0.02850 -0.05859 -0.02766 54 19 O 1S -0.03680 0.04191 0.15459 -0.45778 -0.15020 55 1PX -0.04703 -0.07915 0.08246 -0.15550 0.00454 56 1PY 0.05467 0.00868 -0.12321 0.23760 0.08398 57 1PZ -0.03931 -0.03569 0.01614 0.06132 0.02823 11 12 13 14 15 O O O O O Eigenvalues -- -0.63526 -0.61180 -0.60362 -0.58618 -0.55023 1 1 C 1S -0.05483 -0.08529 0.15617 0.07020 -0.03014 2 1PX 0.12125 0.01396 0.09563 -0.26195 -0.00263 3 1PY 0.29862 -0.12985 -0.20760 -0.03370 -0.07302 4 1PZ -0.18399 -0.21154 -0.06195 0.06251 -0.04800 5 2 C 1S -0.03451 0.03205 -0.15810 -0.09043 -0.00571 6 1PX 0.20812 -0.14597 0.10398 -0.13175 -0.16150 7 1PY 0.04894 0.23070 0.15937 -0.17248 0.02502 8 1PZ -0.29306 0.03243 -0.10289 -0.10741 0.08107 9 3 H 1S -0.25857 -0.02171 0.15815 0.13369 0.01620 10 4 H 1S -0.25309 0.09638 -0.17904 -0.04095 0.11894 11 5 C 1S -0.01869 0.10307 -0.09587 -0.12598 0.04586 12 1PX -0.13383 -0.21096 -0.05070 -0.14037 0.03414 13 1PY 0.20784 -0.23214 0.01316 0.16353 0.00834 14 1PZ 0.13352 -0.06225 0.25259 -0.18007 0.03290 15 6 H 1S -0.18356 0.17610 -0.16259 -0.10824 0.00410 16 7 C 1S -0.02396 -0.00989 0.19813 0.02156 -0.03185 17 1PX 0.03296 -0.20995 -0.14837 -0.13950 -0.10823 18 1PY -0.28236 -0.09346 0.11718 0.16234 0.06419 19 1PZ -0.07159 0.09376 0.15577 -0.21569 -0.03882 20 8 H 1S -0.18867 0.00585 0.23720 0.09848 0.03773 21 9 C 1S -0.10519 -0.09160 0.16508 0.07746 -0.01438 22 1PX -0.13091 -0.00177 0.19771 -0.02510 -0.08278 23 1PY 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0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.10426 37 13 H 1S 0.00000 0.83852 38 14 H 1S 0.00000 0.00000 0.83882 39 15 H 1S 0.00000 0.00000 0.00000 0.83952 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84212 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.88037 42 1PX 0.00000 0.78409 43 1PY 0.00000 0.00000 0.85945 44 1PZ 0.00000 0.00000 0.00000 0.82882 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06135 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09031 47 1D-1 0.00000 0.03680 48 1D+2 0.00000 0.00000 0.10655 49 1D-2 0.00000 0.00000 0.00000 0.16958 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87533 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.44515 52 1PY 0.00000 1.66146 53 1PZ 0.00000 0.00000 1.63622 54 19 O 1S 0.00000 0.00000 0.00000 1.88803 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56118 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.57613 57 1PZ 0.00000 1.58928 Gross orbital populations: 1 1 1 C 1S 1.10441 2 1PX 1.13529 3 1PY 1.06689 4 1PZ 1.05886 5 2 C 1S 1.11006 6 1PX 0.96574 7 1PY 0.95354 8 1PZ 0.96548 9 3 H 1S 0.82747 10 4 H 1S 0.85482 11 5 C 1S 1.12746 12 1PX 0.85095 13 1PY 0.99431 14 1PZ 0.89585 15 6 H 1S 0.85582 16 7 C 1S 1.12053 17 1PX 1.06292 18 1PY 1.07299 19 1PZ 1.09523 20 8 H 1S 0.82988 21 9 C 1S 1.10103 22 1PX 0.96651 23 1PY 0.97094 24 1PZ 0.97261 25 10 C 1S 1.08499 26 1PX 0.93355 27 1PY 0.94222 28 1PZ 0.93846 29 11 C 1S 1.12343 30 1PX 1.04020 31 1PY 1.14639 32 1PZ 1.01837 33 12 C 1S 1.12064 34 1PX 1.11159 35 1PY 1.06723 36 1PZ 1.10426 37 13 H 1S 0.83852 38 14 H 1S 0.83882 39 15 H 1S 0.83952 40 16 H 1S 0.84212 41 17 S 1S 1.88037 42 1PX 0.78409 43 1PY 0.85945 44 1PZ 0.82882 45 1D 0 0.06135 46 1D+1 0.09031 47 1D-1 0.03680 48 1D+2 0.10655 49 1D-2 0.16958 50 18 O 1S 1.87533 51 1PX 1.44515 52 1PY 1.66146 53 1PZ 1.63622 54 19 O 1S 1.88803 55 1PX 1.56118 56 1PY 1.57613 57 1PZ 1.58928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.365454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.994822 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.827472 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854818 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.868564 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855823 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.351673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829885 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.011087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.899223 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.328388 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.403716 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838522 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838818 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839518 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842117 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.817321 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.618156 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.614623 Mulliken charges: 1 1 C -0.365454 2 C 0.005178 3 H 0.172528 4 H 0.145182 5 C 0.131436 6 H 0.144177 7 C -0.351673 8 H 0.170115 9 C -0.011087 10 C 0.100777 11 C -0.328388 12 C -0.403716 13 H 0.161478 14 H 0.161182 15 H 0.160482 16 H 0.157883 17 S 1.182679 18 O -0.618156 19 O -0.614623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.192926 2 C 0.150359 5 C 0.275613 7 C -0.181558 9 C -0.011087 10 C 0.100777 11 C -0.010024 12 C -0.081056 17 S 1.182679 18 O -0.618156 19 O -0.614623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2919 Y= 0.2792 Z= -0.1551 Tot= 2.3140 N-N= 3.476677291854D+02 E-N=-6.235598062922D+02 KE=-3.449372783550D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172000 -0.922558 2 O -1.110311 -1.033010 3 O -1.071863 -0.922366 4 O -1.016985 -1.022840 5 O -0.993736 -1.003264 6 O -0.901284 -0.908896 7 O -0.849354 -0.862629 8 O -0.774806 -0.770726 9 O -0.751881 -0.640502 10 O -0.718964 -0.717295 11 O -0.635265 -0.627517 12 O -0.611796 -0.578981 13 O -0.603617 -0.598333 14 O -0.586183 -0.502408 15 O -0.550227 -0.402663 16 O -0.544303 -0.464550 17 O -0.526605 -0.514796 18 O -0.521659 -0.443817 19 O -0.514151 -0.521866 20 O -0.493218 -0.477031 21 O -0.475307 -0.383100 22 O -0.456758 -0.434614 23 O -0.445856 -0.382135 24 O -0.437178 -0.394619 25 O -0.427450 -0.344282 26 O -0.404946 -0.392335 27 O -0.373625 -0.365711 28 O -0.352787 -0.275414 29 O -0.312189 -0.338606 30 V -0.030978 -0.298270 31 V -0.017833 -0.156127 32 V 0.012847 -0.149237 33 V 0.025678 -0.271092 34 V 0.048239 -0.214312 35 V 0.079102 -0.189878 36 V 0.096741 -0.092402 37 V 0.131629 -0.220314 38 V 0.135990 -0.224807 39 V 0.149675 -0.238007 40 V 0.165167 -0.182892 41 V 0.170960 -0.214063 42 V 0.186116 -0.243367 43 V 0.194269 -0.207405 44 V 0.204145 -0.186069 45 V 0.208347 -0.241740 46 V 0.209982 -0.239193 47 V 0.212324 -0.228277 48 V 0.217371 -0.243620 49 V 0.220708 -0.239644 50 V 0.223195 -0.232959 51 V 0.228239 -0.247805 52 V 0.234824 -0.248917 53 V 0.267224 -0.068993 54 V 0.277714 -0.125879 55 V 0.283036 -0.106600 56 V 0.289276 -0.108854 57 V 0.319977 -0.042615 Total kinetic energy from orbitals=-3.449372783550D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|JD2615|24-Mar-20 18|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-0.2396737258,-1.42 65292346,1.2740489658|C,-0.6510070932,-0.1307927249,1.6521995035|H,-0. 6914852364,-2.2996311701,1.7327797741|H,-1.4199760775,-0.0172804286,2. 4192693889|C,0.6094689633,-1.5480925019,0.1784638167|H,0.8085089487,-2 .5210581515,-0.2758880453|C,-0.1942070636,0.9736415361,0.949180203|H,- 0.5875289848,1.9655483309,1.1740459385|C,1.5646505163,-0.4455637232,-0 .1272384457|C,1.0875384427,0.9206565864,0.2196829112|C,2.7677228567,-0 .7098453618,-0.6535894566|C,1.7620740362,2.0366805441,-0.0960800533|H, 2.7021605541,2.0382543624,-0.6258414137|H,1.4247162398,3.0280730986,0. 1647192316|H,3.506863732,0.0505362333,-0.8645079846|H,3.1013567045,-1. 706061275,-0.9072772503|S,-1.3241031611,0.3030954476,-1.0091809616|O,- 2.6976040595,0.5186511172,-0.6830966455|O,-0.5982165725,-0.9690413049, -1.1691338367||Version=EM64W-G09RevD.01|State=1-A|HF=0.0066579|RMSD=4. 444e-009|RMSF=6.680e-004|Dipole=0.9068662,0.0784369,-0.0167188|PG=C01 [X(C8H8O2S1)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 14:57:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2396737258,-1.4265292346,1.2740489658 C,0,-0.6510070932,-0.1307927249,1.6521995035 H,0,-0.6914852364,-2.2996311701,1.7327797741 H,0,-1.4199760775,-0.0172804286,2.4192693889 C,0,0.6094689633,-1.5480925019,0.1784638167 H,0,0.8085089487,-2.5210581515,-0.2758880453 C,0,-0.1942070636,0.9736415361,0.949180203 H,0,-0.5875289848,1.9655483309,1.1740459385 C,0,1.5646505163,-0.4455637232,-0.1272384457 C,0,1.0875384427,0.9206565864,0.2196829112 C,0,2.7677228567,-0.7098453618,-0.6535894566 C,0,1.7620740362,2.0366805441,-0.0960800533 H,0,2.7021605541,2.0382543624,-0.6258414137 H,0,1.4247162398,3.0280730986,0.1647192316 H,0,3.506863732,0.0505362333,-0.8645079846 H,0,3.1013567045,-1.706061275,-0.9072772503 S,0,-1.3241031611,0.3030954476,-1.0091809616 O,0,-2.6976040595,0.5186511172,-0.6830966455 O,0,-0.5982165725,-0.9690413049,-1.1691338367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3914 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(5,19) 1.9 frozen, calculate D2E/DX2 analyt! ! R9 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4758 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.3583 frozen, calculate D2E/DX2 analyt! ! R12 R(9,10) 1.4881 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3395 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3417 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0791 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0792 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.428 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2858 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.9773 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1172 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.2713 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.9665 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.3517 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.106 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.2072 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 98.2756 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 117.1872 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 95.2952 calculate D2E/DX2 analytically ! ! A12 A(9,5,19) 92.088 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 120.0748 calculate D2E/DX2 analytically ! ! A14 A(2,7,10) 120.5411 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 116.6066 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 115.2042 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 120.6803 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.1039 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 115.256 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 121.5416 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.2021 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 123.4974 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 123.4592 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0428 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 123.6924 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 123.3723 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9317 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.9743 calculate D2E/DX2 analytically ! ! A29 A(5,19,17) 119.954 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.7105 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -171.9629 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 171.7879 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.8855 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -168.2629 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 30.1737 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,19) -66.9201 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 2.7366 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -158.8267 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,19) 104.0795 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 173.8339 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,10) -25.6778 calculate D2E/DX2 analytically ! ! D13 D(4,2,7,8) 1.2404 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,10) 161.7287 calculate D2E/DX2 analytically ! ! D15 D(1,5,9,10) -32.3456 calculate D2E/DX2 analytically ! ! D16 D(1,5,9,11) 146.467 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) 165.3773 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,11) -15.81 calculate D2E/DX2 analytically ! ! D19 D(19,5,9,10) 68.3384 calculate D2E/DX2 analytically ! ! D20 D(19,5,9,11) -112.849 calculate D2E/DX2 analytically ! ! D21 D(1,5,19,17) 51.5267 calculate D2E/DX2 analytically ! ! D22 D(6,5,19,17) 174.0592 calculate D2E/DX2 analytically ! ! D23 D(9,5,19,17) -68.3896 calculate D2E/DX2 analytically ! ! D24 D(2,7,10,9) 21.599 calculate D2E/DX2 analytically ! ! D25 D(2,7,10,12) -158.2221 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,9) -177.2616 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,12) 2.9173 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) 6.4375 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,12) -173.7447 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,7) -172.3292 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) 7.4885 calculate D2E/DX2 analytically ! ! D32 D(5,9,11,15) -178.0378 calculate D2E/DX2 analytically ! ! D33 D(5,9,11,16) 1.6842 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,15) 0.6647 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,16) -179.6133 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,13) 179.8406 calculate D2E/DX2 analytically ! ! D37 D(7,10,12,14) 0.5836 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,13) 0.034 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,14) -179.223 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,5) -105.6193 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.239674 -1.426529 1.274049 2 6 0 -0.651007 -0.130793 1.652200 3 1 0 -0.691485 -2.299631 1.732780 4 1 0 -1.419976 -0.017280 2.419269 5 6 0 0.609469 -1.548093 0.178464 6 1 0 0.808509 -2.521058 -0.275888 7 6 0 -0.194207 0.973642 0.949180 8 1 0 -0.587529 1.965548 1.174046 9 6 0 1.564651 -0.445564 -0.127238 10 6 0 1.087538 0.920657 0.219683 11 6 0 2.767723 -0.709845 -0.653589 12 6 0 1.762074 2.036681 -0.096080 13 1 0 2.702161 2.038254 -0.625841 14 1 0 1.424716 3.028073 0.164719 15 1 0 3.506864 0.050536 -0.864508 16 1 0 3.101357 -1.706061 -0.907277 17 16 0 -1.324103 0.303095 -1.009181 18 8 0 -2.697604 0.518651 -0.683097 19 8 0 -0.598217 -0.969041 -1.169134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411073 0.000000 3 H 1.084839 2.170712 0.000000 4 H 2.165785 1.092060 2.492206 0.000000 5 C 1.391448 2.401965 2.161756 3.388693 0.000000 6 H 2.167714 3.400158 2.516696 4.301037 1.092115 7 C 2.422484 1.386606 3.402297 2.155365 2.756636 8 H 3.411333 2.151117 4.302877 2.484987 3.843132 9 C 2.486259 2.859129 3.462280 3.946660 1.490435 10 C 2.895248 2.485999 3.978020 3.464901 2.514950 11 C 3.643331 4.164094 4.493139 5.240127 2.460291 12 C 4.228247 3.684750 5.307380 4.546557 3.775509 13 H 4.926327 4.597605 5.991425 5.521769 4.229438 14 H 4.883061 4.061977 5.943194 4.738085 4.648237 15 H 4.559791 4.863598 5.467662 5.921279 3.469625 16 H 3.999851 4.807559 4.659171 5.861770 2.722736 17 S 3.062797 2.779256 3.833111 3.444721 2.928498 18 O 3.695344 3.172372 4.219442 3.397680 3.993801 19 O 2.511372 2.943700 3.193786 3.802338 1.899954 6 7 8 9 10 6 H 0.000000 7 C 3.836555 0.000000 8 H 4.917405 1.090480 0.000000 9 C 2.213939 2.503278 3.484061 0.000000 10 C 3.488388 1.475752 2.192820 1.488136 0.000000 11 C 2.694748 3.765107 4.664300 1.339505 2.498832 12 C 4.659893 2.459605 2.671875 2.490278 1.341721 13 H 4.949315 3.464540 3.750592 2.777028 2.137976 14 H 5.600599 2.730747 2.489343 3.488692 2.134927 15 H 3.773684 4.223685 4.958531 2.135854 2.790289 16 H 2.513966 4.635513 5.605399 2.135130 3.496448 17 S 3.614083 2.358278 2.841262 3.111786 2.776239 18 O 4.658163 3.022969 3.161472 4.405168 3.912023 19 O 2.277174 2.902498 3.755319 2.457146 2.888172 11 12 13 14 15 11 C 0.000000 12 C 2.977507 0.000000 13 H 2.749022 1.079079 0.000000 14 H 4.055284 1.079206 1.799053 0.000000 15 H 1.081201 2.753097 2.157668 3.776291 0.000000 16 H 1.080794 4.057072 3.776038 5.135399 1.803303 17 S 4.230311 3.655620 4.400969 4.044694 4.839727 18 O 5.601774 4.747392 5.609807 4.899951 6.224746 19 O 3.415043 3.969481 4.497942 4.674221 4.240757 16 17 18 19 16 H 0.000000 17 S 4.861254 0.000000 18 O 6.215106 1.428041 0.000000 19 O 3.781350 1.473373 2.618566 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134087 -1.581784 1.196104 2 6 0 -0.554245 -0.353582 1.749378 3 1 0 -0.533459 -2.517077 1.573734 4 1 0 -1.276205 -0.356203 2.568745 5 6 0 0.647439 -1.546027 0.045423 6 1 0 0.842659 -2.451963 -0.532404 7 6 0 -0.171222 0.840097 1.156840 8 1 0 -0.575177 1.785275 1.520990 9 6 0 1.552694 -0.384268 -0.183103 10 6 0 1.063123 0.915373 0.351501 11 6 0 2.726771 -0.545112 -0.807558 12 6 0 1.687399 2.082414 0.131251 13 1 0 2.592006 2.177141 -0.449374 14 1 0 1.341549 3.024726 0.527636 15 1 0 3.431288 0.258791 -0.970017 16 1 0 3.069477 -1.493168 -1.197248 17 16 0 -1.404143 0.366463 -0.796888 18 8 0 -2.759571 0.496753 -0.366612 19 8 0 -0.657065 -0.853453 -1.149747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5528238 0.9401658 0.8593370 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.253386876311 -2.989138530609 2.260309328419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.047372160137 -0.668172964680 3.305845817352 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 H3 Shell 3 S 6 bf 9 - 9 -1.008091097432 -4.756585242575 2.973926264986 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 H4 Shell 4 S 6 bf 10 - 10 -2.411677628075 -0.673126824743 4.854225142283 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 C5 Shell 5 SP 6 bf 11 - 14 1.223483264051 -2.921568565957 0.085837744958 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 H6 Shell 6 S 6 bf 15 - 15 1.592395379961 -4.633538666479 -1.006098024345 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 C7 Shell 7 SP 6 bf 16 - 19 -0.323562710671 1.587552638847 2.186110258055 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 H8 Shell 8 S 6 bf 20 - 20 -1.086926217741 3.373679906442 2.874254426203 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 C9 Shell 9 SP 6 bf 21 - 24 2.934165948430 -0.726160828251 -0.346014770815 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 C10 Shell 10 SP 6 bf 25 - 28 2.009011992161 1.729805184453 0.664240981761 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 29 - 32 5.152851199917 -1.030112240093 -1.526063651221 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 C12 Shell 12 SP 6 bf 33 - 36 3.188721615726 3.935192438459 0.248028076799 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 H13 Shell 13 S 6 bf 37 - 37 4.898180888261 4.114200930367 -0.849194131462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.535160202877 5.715904604854 0.997087487253 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 H15 Shell 15 S 6 bf 39 - 39 6.484194599779 0.489043763717 -1.833065974092 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 H16 Shell 16 S 6 bf 40 - 40 5.800471365859 -2.821678267244 -2.262470049870 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.653445305621 0.692514502382 -1.505900610193 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 O18 Shell 18 SP 6 bf 50 - 53 -5.214833925088 0.938727395085 -0.692795499330 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 O19 Shell 19 SP 6 bf 54 - 57 -1.241673105231 -1.612791774519 -2.172706761884 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 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 347.6677291854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 3\EE\Product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.665793686591E-02 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.72D-01 Max=4.29D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.34D-02 Max=8.64D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.70D-02 Max=2.58D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.00D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.87D-03 Max=2.49D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.35D-04 Max=5.60D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.86D-05 Max=4.16D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.21D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.81D-06 Max=3.81D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=7.73D-07 Max=7.38D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.83D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.76D-09 Max=4.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.18 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 -- -1.17200 -1.11031 -1.07186 -1.01698 -0.99374 Alpha occ. eigenvalues -- -0.90128 -0.84935 -0.77481 -0.75188 -0.71896 Alpha occ. eigenvalues -- -0.63526 -0.61180 -0.60362 -0.58618 -0.55023 Alpha occ. eigenvalues -- -0.54430 -0.52661 -0.52166 -0.51415 -0.49322 Alpha occ. eigenvalues -- -0.47531 -0.45676 -0.44586 -0.43718 -0.42745 Alpha occ. eigenvalues -- -0.40495 -0.37363 -0.35279 -0.31219 Alpha virt. eigenvalues -- -0.03098 -0.01783 0.01285 0.02568 0.04824 Alpha virt. eigenvalues -- 0.07910 0.09674 0.13163 0.13599 0.14967 Alpha virt. eigenvalues -- 0.16517 0.17096 0.18612 0.19427 0.20415 Alpha virt. eigenvalues -- 0.20835 0.20998 0.21232 0.21737 0.22071 Alpha virt. eigenvalues -- 0.22320 0.22824 0.23482 0.26722 0.27771 Alpha virt. eigenvalues -- 0.28304 0.28928 0.31998 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17200 -1.11031 -1.07186 -1.01698 -0.99374 1 1 C 1S 0.09345 -0.26616 -0.15887 0.35365 0.15855 2 1PX -0.00181 -0.03539 -0.02476 -0.02533 0.07280 3 1PY 0.04443 -0.09023 -0.05277 0.09005 -0.05092 4 1PZ -0.02294 0.05901 0.01117 0.00776 -0.09876 5 2 C 1S 0.11860 -0.25756 -0.18248 0.38954 -0.13637 6 1PX 0.00953 -0.06261 -0.03833 0.02318 -0.00521 7 1PY 0.01151 0.00202 -0.01053 -0.04410 -0.12892 8 1PZ -0.05221 0.08325 0.04147 -0.05512 0.00753 9 3 H 1S 0.02414 -0.07378 -0.04673 0.13009 0.06442 10 4 H 1S 0.03480 -0.07106 -0.05813 0.14872 -0.05754 11 5 C 1S 0.08322 -0.30672 -0.15761 0.11103 0.36923 12 1PX -0.02666 0.01469 -0.03628 -0.12284 0.05232 13 1PY 0.03807 -0.09034 -0.03172 -0.03925 0.00800 14 1PZ 0.01509 -0.04209 -0.05349 0.11803 -0.00507 15 6 H 1S 0.01981 -0.09664 -0.04980 0.02291 0.17221 16 7 C 1S 0.12870 -0.25507 -0.18992 0.14350 -0.34852 17 1PX -0.01455 -0.05633 -0.03469 -0.09386 -0.05643 18 1PY -0.04366 0.08498 0.04196 -0.13467 -0.03161 19 1PZ -0.03232 0.02540 0.00115 0.08630 0.01706 20 8 H 1S 0.04153 -0.07131 -0.06743 0.03757 -0.16166 21 9 C 1S 0.07011 -0.32220 -0.22478 -0.31672 0.28576 22 1PX -0.03447 0.06095 -0.00278 -0.13975 0.06828 23 1PY 0.00461 -0.00330 -0.01307 -0.08757 -0.19519 24 1PZ 0.01322 -0.03184 -0.02422 0.06838 -0.07177 25 10 C 1S 0.08635 -0.30066 -0.22630 -0.28999 -0.33879 26 1PX -0.03292 0.02422 -0.00531 -0.13916 0.05616 27 1PY -0.02422 0.06604 0.02262 -0.06147 -0.17954 28 1PZ 0.00346 -0.00068 -0.00922 0.08994 -0.06381 29 11 C 1S 0.01596 -0.14404 -0.13391 -0.34717 0.30573 30 1PX -0.01399 0.07631 0.05419 0.08808 -0.09125 31 1PY 0.00213 -0.01043 -0.01171 -0.04534 -0.04372 32 1PZ 0.00656 -0.04052 -0.03477 -0.05007 0.03785 33 12 C 1S 0.02394 -0.12864 -0.12681 -0.31242 -0.33851 34 1PX -0.01263 0.03487 0.02567 0.02117 0.08476 35 1PY -0.01641 0.07218 0.05877 0.10336 0.07282 36 1PZ 0.00310 -0.00982 -0.01116 0.00464 -0.04254 37 13 H 1S 0.00629 -0.04542 -0.04725 -0.13967 -0.10514 38 14 H 1S 0.00848 -0.04069 -0.04298 -0.10444 -0.14847 39 15 H 1S 0.00478 -0.04897 -0.05025 -0.15123 0.08956 40 16 H 1S 0.00460 -0.04810 -0.04511 -0.11975 0.14063 41 17 S 1S 0.61048 0.08345 0.10544 -0.04324 -0.02286 42 1PX -0.13720 -0.27835 0.25230 -0.00017 -0.05076 43 1PY -0.15946 0.09950 -0.23831 0.01744 -0.01639 44 1PZ 0.06624 0.03364 -0.13903 0.04396 -0.02038 45 1D 0 -0.04690 -0.01016 -0.01351 0.00790 -0.00572 46 1D+1 -0.04396 -0.02505 0.00221 0.00701 -0.00582 47 1D-1 0.02128 -0.00149 0.02133 -0.00635 -0.00457 48 1D+2 0.03874 0.04379 -0.05380 -0.00097 0.00741 49 1D-2 -0.05296 0.00803 -0.04100 0.00741 -0.00252 50 18 O 1S 0.47804 0.41270 -0.36132 -0.02312 0.07445 51 1PX 0.25418 0.13757 -0.09008 -0.00866 0.00799 52 1PY -0.05185 -0.00608 -0.02012 0.00259 -0.00628 53 1PZ -0.07439 -0.05409 0.01714 0.01450 -0.01231 54 19 O 1S 0.37650 -0.26860 0.60253 -0.07514 0.03253 55 1PX -0.12052 -0.03228 -0.10766 0.01941 0.04355 56 1PY 0.16470 -0.04956 0.16712 -0.03735 -0.03767 57 1PZ 0.08195 -0.06397 0.02550 0.02658 0.02695 6 7 8 9 10 O O O O O Eigenvalues -- -0.90128 -0.84935 -0.77481 -0.75188 -0.71896 1 1 C 1S -0.24524 0.32370 -0.11607 0.10427 -0.23970 2 1PX -0.09824 -0.13104 0.07620 0.04906 0.01032 3 1PY 0.12295 0.01875 -0.08826 -0.09814 0.15297 4 1PZ 0.15666 0.15605 -0.14319 -0.06520 0.01643 5 2 C 1S 0.29633 0.26671 -0.03582 -0.15591 0.20740 6 1PX -0.03445 -0.05800 -0.02720 0.01881 -0.10560 7 1PY 0.17733 -0.23197 0.22760 -0.01213 0.09706 8 1PZ 0.02411 0.06613 0.00836 -0.07532 0.09050 9 3 H 1S -0.11866 0.19464 -0.05347 0.07263 -0.18826 10 4 H 1S 0.15372 0.17029 -0.00159 -0.11236 0.17839 11 5 C 1S -0.34227 -0.18314 0.24759 0.05047 0.12609 12 1PX 0.09813 -0.10203 0.00254 -0.01029 0.19276 13 1PY 0.07360 -0.08675 -0.17405 -0.09233 0.11266 14 1PZ -0.08381 0.10067 -0.11365 0.11766 -0.14755 15 6 H 1S -0.15246 -0.07896 0.23742 0.02773 0.06704 16 7 C 1S 0.27035 -0.25537 0.27549 0.06040 -0.13388 17 1PX -0.11041 -0.08121 -0.11134 -0.01901 -0.19266 18 1PY -0.09779 -0.05917 0.13595 0.08688 -0.14321 19 1PZ 0.10799 0.08619 0.11270 -0.10233 0.13379 20 8 H 1S 0.11630 -0.10876 0.24163 0.05717 -0.06564 21 9 C 1S 0.11261 -0.15430 -0.22849 -0.10945 0.19208 22 1PX 0.19634 0.21565 0.06629 0.05144 -0.09221 23 1PY 0.01305 0.04646 -0.26853 -0.04872 -0.16431 24 1PZ -0.09724 -0.08855 -0.10869 -0.01810 -0.01151 25 10 C 1S -0.13609 -0.13230 -0.21534 -0.04010 -0.20745 26 1PX -0.08132 0.19061 -0.11383 -0.09259 0.14925 27 1PY -0.14054 0.18848 0.25165 0.06933 -0.01589 28 1PZ 0.04242 -0.07318 0.11917 0.02915 -0.11252 29 11 C 1S 0.37185 0.25458 0.16912 0.11300 -0.22237 30 1PX -0.01784 0.08354 0.10419 0.08032 -0.20430 31 1PY 0.00337 0.03792 -0.12265 -0.03357 -0.03283 32 1PZ 0.01028 -0.03103 -0.08540 -0.04077 0.08542 33 12 C 1S -0.31295 0.32718 0.18728 -0.00603 0.24161 34 1PX 0.02537 0.07359 -0.00958 -0.02974 0.14253 35 1PY 0.02357 0.04503 0.17387 0.03667 0.16556 36 1PZ -0.00889 -0.03439 0.03603 0.01104 -0.07252 37 13 H 1S -0.12303 0.20475 0.08797 -0.01479 0.20935 38 14 H 1S -0.13896 0.15329 0.18642 0.02340 0.16126 39 15 H 1S 0.15983 0.17369 0.08009 0.07278 -0.19777 40 16 H 1S 0.16367 0.12013 0.17987 0.09463 -0.14900 41 17 S 1S 0.03931 -0.02330 -0.10595 0.48120 0.16575 42 1PX 0.03384 -0.03444 -0.01327 0.07362 0.00531 43 1PY 0.00153 -0.05004 0.01704 0.04017 0.00825 44 1PZ 0.01658 -0.04789 0.04669 0.00695 -0.00218 45 1D 0 0.00689 -0.00282 0.00350 0.00719 0.00259 46 1D+1 0.00257 -0.00621 0.00233 0.00842 -0.00204 47 1D-1 0.00546 0.00406 -0.00284 0.00139 -0.00386 48 1D+2 -0.00740 -0.00951 0.00214 -0.01272 0.00273 49 1D-2 -0.00018 -0.00435 0.00466 0.00291 -0.00186 50 18 O 1S -0.07573 -0.00120 0.08742 -0.46270 -0.16780 51 1PX 0.00481 -0.00995 -0.03411 0.22415 0.10033 52 1PY 0.00165 -0.01324 0.01097 -0.01154 -0.01052 53 1PZ 0.01014 -0.01086 0.02850 -0.05859 -0.02766 54 19 O 1S -0.03680 0.04191 0.15459 -0.45778 -0.15020 55 1PX -0.04703 -0.07915 0.08246 -0.15550 0.00454 56 1PY 0.05467 0.00868 -0.12321 0.23760 0.08398 57 1PZ -0.03931 -0.03569 0.01614 0.06132 0.02823 11 12 13 14 15 O O O O O Eigenvalues -- -0.63526 -0.61180 -0.60362 -0.58618 -0.55023 1 1 C 1S -0.05483 -0.08529 0.15617 0.07020 -0.03014 2 1PX 0.12125 0.01396 0.09563 -0.26195 -0.00263 3 1PY 0.29862 -0.12985 -0.20760 -0.03370 -0.07302 4 1PZ -0.18399 -0.21154 -0.06195 0.06251 -0.04800 5 2 C 1S -0.03451 0.03205 -0.15810 -0.09043 -0.00571 6 1PX 0.20812 -0.14597 0.10398 -0.13175 -0.16150 7 1PY 0.04894 0.23070 0.15937 -0.17248 0.02502 8 1PZ -0.29306 0.03243 -0.10289 -0.10741 0.08107 9 3 H 1S -0.25857 -0.02171 0.15815 0.13369 0.01620 10 4 H 1S -0.25309 0.09638 -0.17904 -0.04095 0.11894 11 5 C 1S -0.01869 0.10307 -0.09587 -0.12598 0.04586 12 1PX -0.13383 -0.21096 -0.05070 -0.14037 0.03414 13 1PY 0.20784 -0.23214 0.01316 0.16353 0.00834 14 1PZ 0.13352 -0.06225 0.25259 -0.18007 0.03290 15 6 H 1S -0.18356 0.17610 -0.16259 -0.10824 0.00410 16 7 C 1S -0.02396 -0.00989 0.19813 0.02156 -0.03185 17 1PX 0.03296 -0.20995 -0.14837 -0.13950 -0.10823 18 1PY -0.28236 -0.09346 0.11718 0.16234 0.06419 19 1PZ -0.07159 0.09376 0.15577 -0.21569 -0.03882 20 8 H 1S -0.18867 0.00585 0.23720 0.09848 0.03773 21 9 C 1S -0.10519 -0.09160 0.16508 0.07746 -0.01438 22 1PX -0.13091 -0.00177 0.19771 -0.02510 -0.08278 23 1PY 0.03121 0.30902 0.08556 0.01312 -0.01155 24 1PZ 0.08422 0.00103 0.01445 -0.18067 -0.01147 25 10 C 1S -0.09792 0.05262 -0.19032 -0.07960 0.01016 26 1PX -0.05267 0.21227 0.04399 -0.14149 0.00896 27 1PY -0.13457 -0.07958 -0.16566 -0.01649 0.04204 28 1PZ 0.01038 -0.18399 0.01024 -0.11810 -0.10972 29 11 C 1S 0.08729 -0.00969 -0.05083 0.00038 -0.00244 30 1PX 0.25257 0.14111 -0.21926 -0.14913 0.04957 31 1PY 0.03465 0.29111 0.21356 0.03058 -0.04901 32 1PZ -0.11374 -0.03670 0.20246 -0.01652 -0.06256 33 12 C 1S 0.09032 -0.05325 0.02780 0.00675 -0.00069 34 1PX 0.16772 0.15306 0.21109 -0.02748 -0.02630 35 1PY 0.18591 -0.25882 0.20825 0.15409 -0.07725 36 1PZ -0.07919 -0.15699 -0.07247 -0.05794 -0.05634 37 13 H 1S 0.18087 0.10350 0.17019 0.01789 -0.00139 38 14 H 1S 0.09332 -0.23991 0.08027 0.08785 -0.05458 39 15 H 1S 0.18550 0.20565 -0.03206 -0.04944 0.00440 40 16 H 1S 0.09976 -0.12564 -0.24839 -0.04932 0.05603 41 17 S 1S -0.04335 0.04687 -0.07109 0.04550 -0.03495 42 1PX 0.04916 -0.01907 -0.00266 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0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.10426 37 13 H 1S 0.00000 0.83852 38 14 H 1S 0.00000 0.00000 0.83882 39 15 H 1S 0.00000 0.00000 0.00000 0.83952 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84212 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.88037 42 1PX 0.00000 0.78409 43 1PY 0.00000 0.00000 0.85945 44 1PZ 0.00000 0.00000 0.00000 0.82882 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06135 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09031 47 1D-1 0.00000 0.03680 48 1D+2 0.00000 0.00000 0.10655 49 1D-2 0.00000 0.00000 0.00000 0.16958 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87533 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.44515 52 1PY 0.00000 1.66146 53 1PZ 0.00000 0.00000 1.63622 54 19 O 1S 0.00000 0.00000 0.00000 1.88803 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56118 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.57613 57 1PZ 0.00000 1.58928 Gross orbital populations: 1 1 1 C 1S 1.10441 2 1PX 1.13529 3 1PY 1.06689 4 1PZ 1.05886 5 2 C 1S 1.11006 6 1PX 0.96574 7 1PY 0.95354 8 1PZ 0.96548 9 3 H 1S 0.82747 10 4 H 1S 0.85482 11 5 C 1S 1.12746 12 1PX 0.85095 13 1PY 0.99431 14 1PZ 0.89585 15 6 H 1S 0.85582 16 7 C 1S 1.12053 17 1PX 1.06292 18 1PY 1.07299 19 1PZ 1.09523 20 8 H 1S 0.82988 21 9 C 1S 1.10103 22 1PX 0.96651 23 1PY 0.97094 24 1PZ 0.97261 25 10 C 1S 1.08499 26 1PX 0.93355 27 1PY 0.94222 28 1PZ 0.93846 29 11 C 1S 1.12343 30 1PX 1.04020 31 1PY 1.14639 32 1PZ 1.01837 33 12 C 1S 1.12064 34 1PX 1.11159 35 1PY 1.06723 36 1PZ 1.10426 37 13 H 1S 0.83852 38 14 H 1S 0.83882 39 15 H 1S 0.83952 40 16 H 1S 0.84212 41 17 S 1S 1.88037 42 1PX 0.78409 43 1PY 0.85945 44 1PZ 0.82882 45 1D 0 0.06135 46 1D+1 0.09031 47 1D-1 0.03680 48 1D+2 0.10655 49 1D-2 0.16958 50 18 O 1S 1.87533 51 1PX 1.44515 52 1PY 1.66146 53 1PZ 1.63622 54 19 O 1S 1.88803 55 1PX 1.56118 56 1PY 1.57613 57 1PZ 1.58928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.365454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.994822 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.827472 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854818 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.868564 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855823 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.351673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829885 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.011087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.899223 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.328388 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.403716 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838522 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838818 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839518 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842117 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.817321 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.618156 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.614623 Mulliken charges: 1 1 C -0.365454 2 C 0.005178 3 H 0.172528 4 H 0.145182 5 C 0.131436 6 H 0.144177 7 C -0.351673 8 H 0.170115 9 C -0.011087 10 C 0.100777 11 C -0.328388 12 C -0.403716 13 H 0.161478 14 H 0.161182 15 H 0.160482 16 H 0.157883 17 S 1.182679 18 O -0.618156 19 O -0.614623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.192926 2 C 0.150359 5 C 0.275613 7 C -0.181558 9 C -0.011087 10 C 0.100777 11 C -0.010024 12 C -0.081056 17 S 1.182679 18 O -0.618156 19 O -0.614623 APT charges: 1 1 C -0.755202 2 C 0.318583 3 H 0.216578 4 H 0.160574 5 C 0.362273 6 H 0.143613 7 C -0.618365 8 H 0.182360 9 C -0.024097 10 C 0.226609 11 C -0.398936 12 C -0.526666 13 H 0.170867 14 H 0.218526 15 H 0.166455 16 H 0.214574 17 S 1.280965 18 O -0.758230 19 O -0.580492 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.538625 2 C 0.479157 5 C 0.505886 7 C -0.436005 9 C -0.024097 10 C 0.226609 11 C -0.017907 12 C -0.137273 17 S 1.280965 18 O -0.758230 19 O -0.580492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2919 Y= 0.2792 Z= -0.1551 Tot= 2.3140 N-N= 3.476677291854D+02 E-N=-6.235598062901D+02 KE=-3.449372783592D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172000 -0.922558 2 O -1.110311 -1.033010 3 O -1.071863 -0.922366 4 O -1.016985 -1.022840 5 O -0.993736 -1.003264 6 O -0.901284 -0.908896 7 O -0.849354 -0.862629 8 O -0.774806 -0.770726 9 O -0.751881 -0.640502 10 O -0.718964 -0.717295 11 O -0.635265 -0.627517 12 O -0.611796 -0.578981 13 O -0.603617 -0.598333 14 O -0.586183 -0.502408 15 O -0.550227 -0.402663 16 O -0.544303 -0.464550 17 O -0.526605 -0.514796 18 O -0.521659 -0.443817 19 O -0.514151 -0.521866 20 O -0.493218 -0.477031 21 O -0.475307 -0.383100 22 O -0.456758 -0.434614 23 O -0.445856 -0.382135 24 O -0.437178 -0.394619 25 O -0.427450 -0.344282 26 O -0.404946 -0.392335 27 O -0.373625 -0.365711 28 O -0.352787 -0.275414 29 O -0.312189 -0.338606 30 V -0.030978 -0.298270 31 V -0.017833 -0.156127 32 V 0.012847 -0.149237 33 V 0.025678 -0.271092 34 V 0.048239 -0.214312 35 V 0.079102 -0.189878 36 V 0.096741 -0.092402 37 V 0.131629 -0.220314 38 V 0.135990 -0.224807 39 V 0.149675 -0.238007 40 V 0.165167 -0.182892 41 V 0.170960 -0.214063 42 V 0.186116 -0.243367 43 V 0.194269 -0.207405 44 V 0.204145 -0.186069 45 V 0.208347 -0.241740 46 V 0.209982 -0.239193 47 V 0.212324 -0.228277 48 V 0.217371 -0.243620 49 V 0.220708 -0.239644 50 V 0.223195 -0.232959 51 V 0.228239 -0.247805 52 V 0.234824 -0.248917 53 V 0.267224 -0.068993 54 V 0.277714 -0.125879 55 V 0.283036 -0.106600 56 V 0.289276 -0.108854 57 V 0.319977 -0.042615 Total kinetic energy from orbitals=-3.449372783592D+01 Exact polarizability: 120.819 -10.207 120.052 -16.915 3.534 77.674 Approx polarizability: 95.131 -15.229 98.994 -19.812 3.182 66.294 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 --- -469.9128 -4.2670 -0.0386 -0.0196 0.0807 13.0080 Low frequencies --- 15.4684 58.6045 90.2788 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.5278144 41.7041393 37.1795151 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 -- -469.9128 58.5786 90.2490 Red. masses -- 9.5269 3.7797 7.3986 Frc consts -- 1.2395 0.0076 0.0355 IR Inten -- 31.8790 0.1274 6.6000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 -0.10 0.11 -0.07 2 6 0.00 0.09 0.02 0.04 -0.06 -0.01 -0.06 0.14 -0.10 3 1 -0.26 0.04 -0.12 -0.06 -0.05 -0.14 -0.18 0.14 -0.08 4 1 -0.19 -0.05 -0.15 0.07 -0.08 0.02 -0.11 0.19 -0.14 5 6 0.36 -0.18 0.38 -0.02 -0.01 -0.08 -0.03 0.05 -0.02 6 1 0.24 -0.08 0.21 -0.04 0.03 -0.14 -0.07 0.03 -0.01 7 6 0.20 0.01 0.32 0.04 -0.04 0.03 0.03 0.11 -0.11 8 1 0.13 0.05 0.16 0.07 -0.05 0.10 0.06 0.14 -0.15 9 6 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 -0.01 0.01 10 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 0.10 0.02 -0.01 11 6 0.00 0.02 -0.02 0.16 -0.07 0.27 0.06 -0.09 0.06 12 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 0.26 -0.04 0.12 13 1 -0.05 0.00 -0.08 -0.21 0.03 -0.35 0.33 -0.12 0.23 14 1 0.01 -0.01 0.01 -0.19 0.03 -0.32 0.32 -0.02 0.12 15 1 -0.07 0.05 -0.13 0.21 -0.09 0.40 0.12 -0.14 0.09 16 1 0.03 0.02 0.03 0.21 -0.08 0.34 0.01 -0.12 0.09 17 16 -0.09 -0.04 -0.12 -0.02 0.05 0.04 -0.11 0.01 0.00 18 8 -0.02 0.04 -0.02 -0.01 0.00 0.08 -0.09 -0.40 0.20 19 8 -0.27 0.17 -0.27 0.00 0.09 -0.05 0.06 0.15 -0.13 4 5 6 A A A Frequencies -- 146.9155 170.4729 214.4189 Red. masses -- 6.2631 10.4802 5.7694 Frc consts -- 0.0796 0.1794 0.1563 IR Inten -- 4.1550 5.5638 22.8403 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 -0.05 -0.12 0.01 -0.05 -0.12 0.07 -0.10 2 6 0.08 0.01 -0.08 -0.20 0.02 -0.14 0.10 0.05 0.13 3 1 0.21 0.00 -0.01 -0.16 0.02 -0.07 -0.19 0.07 -0.18 4 1 0.08 -0.01 -0.08 -0.33 0.05 -0.25 0.20 0.01 0.21 5 6 0.06 0.03 -0.10 0.02 -0.02 0.05 -0.21 0.12 -0.17 6 1 0.06 0.05 -0.13 0.11 -0.04 0.11 -0.19 0.12 -0.18 7 6 -0.01 0.01 -0.13 -0.13 0.01 -0.12 0.20 0.08 0.29 8 1 -0.08 0.00 -0.19 -0.19 0.01 -0.18 0.26 0.06 0.38 9 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 10 6 0.04 0.03 -0.05 -0.07 0.02 -0.02 0.04 0.09 0.09 11 6 0.19 0.02 0.19 -0.03 0.07 0.02 -0.06 0.01 0.07 12 6 0.15 0.01 0.16 -0.09 0.04 0.02 0.05 0.07 0.01 13 1 0.23 0.02 0.28 -0.05 0.07 0.08 -0.07 0.06 -0.18 14 1 0.17 -0.01 0.22 -0.15 0.03 -0.01 0.17 0.07 0.12 15 1 0.23 0.02 0.33 -0.08 0.11 -0.01 0.06 -0.06 0.23 16 1 0.26 0.02 0.26 0.02 0.08 0.03 -0.14 0.01 0.00 17 16 -0.15 -0.10 -0.02 0.12 -0.07 -0.12 0.03 -0.11 -0.08 18 8 -0.10 0.22 0.02 0.34 0.14 0.54 0.07 -0.05 -0.01 19 8 -0.22 -0.16 0.07 -0.03 -0.15 -0.13 -0.06 -0.17 -0.07 7 8 9 A A A Frequencies -- 260.2379 304.7942 328.5521 Red. masses -- 4.5827 12.3815 2.9307 Frc consts -- 0.1829 0.6777 0.1864 IR Inten -- 0.3379 63.4992 17.9129 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.17 0.00 -0.03 -0.04 0.00 -0.02 0.04 2 6 0.20 -0.01 0.17 -0.06 -0.01 -0.10 0.01 -0.03 0.05 3 1 0.37 -0.02 0.33 -0.09 -0.02 -0.08 0.03 -0.03 0.06 4 1 0.38 -0.02 0.33 -0.17 -0.03 -0.19 0.05 -0.03 0.08 5 6 -0.07 -0.02 0.00 0.05 -0.05 0.02 -0.04 -0.03 -0.01 6 1 -0.17 0.00 -0.05 0.04 -0.03 -0.03 -0.05 -0.03 -0.01 7 6 -0.08 -0.03 -0.04 0.01 0.01 -0.02 -0.03 -0.01 0.04 8 1 -0.17 -0.04 -0.10 0.06 0.00 0.06 -0.03 -0.01 0.03 9 6 -0.10 -0.01 -0.06 -0.04 0.00 -0.04 -0.04 -0.04 0.03 10 6 -0.10 0.00 -0.07 -0.01 0.01 -0.03 -0.05 -0.04 0.04 11 6 -0.04 -0.10 0.07 0.04 0.16 0.06 0.00 0.24 0.03 12 6 -0.05 0.00 0.11 0.07 -0.04 -0.04 0.14 -0.17 -0.11 13 1 -0.02 0.05 0.18 0.05 -0.09 -0.09 0.14 -0.43 -0.17 14 1 -0.05 -0.04 0.22 0.17 -0.01 -0.01 0.35 -0.06 -0.22 15 1 0.01 -0.15 0.09 -0.06 0.27 0.16 -0.17 0.42 0.16 16 1 -0.05 -0.15 0.18 0.22 0.23 0.06 0.21 0.37 -0.08 17 16 0.00 0.09 -0.15 0.20 0.28 0.03 -0.05 0.01 -0.08 18 8 0.05 -0.07 0.06 0.05 -0.34 -0.07 0.00 0.02 0.04 19 8 -0.03 0.05 -0.09 -0.50 -0.26 0.17 0.06 0.03 0.05 10 11 12 A A A Frequencies -- 334.0899 402.3056 430.0871 Red. masses -- 8.4142 2.5690 3.0333 Frc consts -- 0.5533 0.2450 0.3306 IR Inten -- 59.7633 0.2828 7.1627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.14 -0.06 0.03 0.03 0.04 0.02 2 6 -0.06 -0.07 -0.06 -0.08 -0.08 -0.09 0.05 0.01 0.07 3 1 0.02 -0.08 -0.09 0.36 -0.11 0.12 0.04 0.03 0.00 4 1 -0.22 -0.07 -0.20 -0.24 -0.16 -0.23 0.13 0.02 0.14 5 6 0.03 0.07 -0.01 0.04 0.05 -0.02 -0.03 0.06 -0.03 6 1 0.04 0.09 -0.05 0.10 0.09 -0.07 -0.12 0.09 -0.12 7 6 0.11 -0.06 0.08 -0.06 0.00 0.05 -0.07 -0.01 -0.08 8 1 0.13 -0.07 0.12 -0.15 -0.05 0.08 -0.17 0.00 -0.21 9 6 0.17 0.01 0.11 -0.07 0.12 0.04 0.13 -0.03 0.19 10 6 0.15 -0.02 0.16 -0.03 0.12 0.09 0.11 -0.05 0.19 11 6 0.04 -0.12 -0.11 -0.10 -0.09 0.04 0.01 0.02 -0.06 12 6 -0.09 0.08 -0.01 0.11 0.01 -0.09 -0.03 -0.02 -0.05 13 1 -0.14 0.22 -0.05 0.08 -0.25 -0.20 0.12 -0.08 0.17 14 1 -0.28 0.05 -0.09 0.34 0.13 -0.19 -0.29 0.07 -0.48 15 1 0.17 -0.24 -0.15 0.09 -0.27 0.02 0.11 -0.03 0.14 16 1 -0.21 -0.15 -0.26 -0.34 -0.18 0.04 -0.20 0.11 -0.47 17 16 -0.13 0.10 -0.27 0.01 0.00 0.01 0.00 0.00 0.01 18 8 -0.03 -0.04 0.11 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 0.04 -0.02 0.38 0.00 0.00 -0.03 -0.10 -0.04 -0.15 13 14 15 A A A Frequencies -- 454.7559 493.9699 551.7035 Red. masses -- 2.7985 3.6353 3.5906 Frc consts -- 0.3410 0.5226 0.6439 IR Inten -- 7.3899 3.4874 2.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.12 -0.09 0.02 -0.14 0.12 0.09 0.06 -0.14 2 6 0.17 -0.07 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.13 3 1 -0.42 -0.08 -0.30 0.15 -0.08 0.35 -0.02 0.15 -0.02 4 1 0.40 -0.02 0.23 -0.12 0.12 -0.28 0.15 -0.05 -0.08 5 6 0.06 -0.03 0.07 -0.13 -0.13 0.01 0.08 -0.19 -0.11 6 1 0.15 0.03 -0.01 -0.15 -0.10 -0.04 0.11 -0.18 -0.09 7 6 -0.03 -0.03 -0.09 0.16 -0.02 -0.09 -0.04 0.20 0.06 8 1 -0.10 -0.09 -0.02 0.13 -0.03 -0.07 -0.02 0.19 0.09 9 6 -0.02 0.05 0.14 -0.12 -0.09 0.07 -0.09 -0.06 0.04 10 6 -0.02 0.13 -0.06 0.18 0.05 0.00 -0.08 -0.04 0.03 11 6 -0.09 -0.01 0.02 -0.11 0.08 0.07 -0.10 -0.02 0.04 12 6 0.09 0.09 -0.02 0.01 0.16 0.00 -0.07 -0.06 0.04 13 1 0.23 -0.04 0.18 -0.04 0.40 -0.04 0.13 -0.11 0.35 14 1 0.05 0.15 -0.21 -0.17 0.06 0.08 -0.28 -0.01 -0.26 15 1 -0.15 -0.02 -0.27 -0.19 0.21 0.30 0.05 -0.09 0.38 16 1 -0.10 -0.09 0.20 0.01 0.22 -0.15 -0.25 0.07 -0.31 17 16 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 18 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 8 0.00 0.00 0.04 0.01 0.02 -0.04 0.04 0.02 0.10 16 17 18 A A A Frequencies -- 598.1601 605.3205 721.5178 Red. masses -- 1.1665 1.3756 3.4416 Frc consts -- 0.2459 0.2970 1.0556 IR Inten -- 4.7048 4.8785 2.2888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.05 -0.02 0.02 0.02 -0.04 0.04 2 6 -0.04 -0.01 -0.01 -0.03 -0.03 0.04 -0.01 0.00 -0.08 3 1 0.12 -0.03 0.08 -0.04 -0.04 -0.02 0.12 -0.05 0.11 4 1 -0.09 -0.01 -0.05 0.00 0.02 0.07 0.00 0.01 -0.07 5 6 -0.04 0.03 -0.02 0.01 0.03 0.06 -0.05 0.05 -0.01 6 1 -0.06 0.03 -0.03 0.10 -0.02 0.15 -0.18 0.14 -0.20 7 6 0.04 -0.01 0.05 0.01 -0.06 -0.01 0.03 0.05 0.05 8 1 0.14 -0.01 0.16 0.07 -0.06 0.05 0.28 0.03 0.38 9 6 0.01 0.00 -0.01 -0.02 0.04 -0.09 0.16 -0.05 0.27 10 6 -0.02 0.00 -0.05 -0.02 0.02 -0.07 -0.18 0.03 -0.25 11 6 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.01 -0.04 12 6 0.01 0.00 0.00 0.02 0.02 0.00 0.00 -0.02 0.03 13 1 0.36 -0.08 0.54 0.16 -0.02 0.20 -0.05 0.00 -0.04 14 1 -0.32 0.08 -0.47 -0.07 0.05 -0.16 0.22 -0.09 0.40 15 1 -0.11 0.07 -0.23 0.33 -0.14 0.59 0.07 -0.03 0.01 16 1 0.15 -0.04 0.23 -0.24 0.12 -0.51 -0.20 0.08 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.03 19 20 21 A A A Frequencies -- 782.7708 824.7463 840.7509 Red. masses -- 1.4083 5.1823 2.9965 Frc consts -- 0.5084 2.0769 1.2479 IR Inten -- 116.9274 0.3755 1.4692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.14 0.05 0.01 0.01 2 6 -0.02 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.01 -0.05 3 1 0.39 -0.04 0.29 0.27 0.15 -0.19 -0.18 -0.01 -0.30 4 1 0.33 0.03 0.27 -0.25 -0.13 0.15 -0.08 0.14 -0.18 5 6 0.03 -0.02 0.00 0.10 -0.10 -0.14 0.04 0.18 0.03 6 1 0.41 -0.16 0.34 0.19 -0.19 0.05 0.21 0.22 0.02 7 6 -0.01 0.02 -0.02 0.06 -0.21 -0.02 0.12 -0.05 -0.10 8 1 0.32 0.01 0.36 0.04 -0.12 -0.24 0.31 0.01 -0.04 9 6 0.00 0.01 0.00 -0.05 -0.07 0.16 -0.09 0.11 0.05 10 6 0.02 -0.01 0.03 0.04 0.03 -0.14 0.02 -0.15 -0.02 11 6 0.00 0.00 0.01 -0.14 -0.01 0.06 -0.13 0.07 0.08 12 6 0.00 -0.01 0.00 0.08 0.07 -0.04 -0.04 -0.18 0.00 13 1 -0.04 0.01 -0.05 0.11 0.31 0.05 -0.06 0.07 0.05 14 1 -0.01 -0.01 0.00 -0.04 -0.03 0.13 -0.32 -0.32 0.13 15 1 -0.01 0.00 -0.05 -0.28 0.12 0.07 0.02 -0.10 -0.02 16 1 -0.01 -0.01 0.03 -0.09 0.06 -0.05 -0.39 -0.09 0.20 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 18 8 -0.06 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.03 -0.08 -0.06 0.01 0.00 0.02 0.02 -0.02 -0.01 22 23 24 A A A Frequencies -- 857.8159 913.5936 946.0096 Red. masses -- 2.5397 1.4231 1.5631 Frc consts -- 1.1011 0.6998 0.8242 IR Inten -- 6.9963 4.5195 8.3389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.08 0.09 0.03 0.05 0.01 -0.02 -0.01 2 6 -0.05 0.01 -0.04 -0.07 0.00 -0.02 0.02 -0.02 -0.03 3 1 0.64 -0.10 0.42 -0.30 0.06 -0.27 0.06 -0.10 -0.17 4 1 0.36 0.07 0.31 0.22 0.00 0.22 0.06 -0.11 0.01 5 6 -0.01 0.05 0.01 0.02 0.00 0.01 0.01 0.14 0.02 6 1 -0.03 0.13 -0.12 -0.23 0.05 -0.16 0.25 0.09 0.16 7 6 0.02 -0.03 -0.03 -0.07 -0.02 -0.08 -0.03 0.05 0.04 8 1 0.02 0.00 -0.11 0.50 -0.02 0.57 -0.17 0.01 -0.05 9 6 0.00 0.03 0.03 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 10 6 0.02 -0.03 0.00 0.03 0.01 0.04 0.01 0.00 -0.01 11 6 -0.01 0.02 0.01 -0.01 -0.02 0.00 -0.04 -0.13 -0.01 12 6 0.00 -0.03 -0.01 0.01 0.03 0.01 0.03 -0.02 -0.02 13 1 -0.03 0.05 -0.02 -0.05 0.00 -0.09 0.02 0.19 0.03 14 1 -0.06 -0.07 0.05 0.04 0.06 -0.06 -0.12 -0.10 0.08 15 1 0.01 -0.02 -0.05 -0.09 0.07 0.07 -0.43 0.34 0.29 16 1 -0.07 -0.02 0.06 0.10 0.03 -0.01 0.48 0.19 -0.20 17 16 0.01 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 0.13 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 19 8 -0.11 0.17 0.09 -0.02 0.04 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 951.4000 981.6081 993.8681 Red. masses -- 1.5536 1.5657 1.5594 Frc consts -- 0.8285 0.8889 0.9075 IR Inten -- 3.8383 4.4638 50.8245 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 0.03 0.07 -0.01 0.06 2 6 -0.06 -0.02 0.00 -0.12 0.00 -0.10 -0.02 -0.01 -0.04 3 1 -0.08 -0.02 -0.04 -0.13 0.01 -0.13 -0.32 0.05 -0.19 4 1 0.17 -0.15 0.19 0.55 0.09 0.48 0.11 -0.02 0.08 5 6 0.00 -0.03 0.01 0.02 0.01 0.01 -0.11 0.00 -0.08 6 1 -0.14 0.02 -0.12 -0.15 0.08 -0.17 0.53 -0.29 0.59 7 6 -0.08 0.07 0.07 0.10 -0.01 0.05 0.01 0.00 0.02 8 1 -0.16 0.03 0.03 -0.23 0.03 -0.44 -0.09 -0.02 -0.06 9 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.02 10 6 0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 11 6 0.02 0.05 0.00 -0.02 0.00 0.00 0.03 0.03 0.01 12 6 0.12 -0.04 -0.08 -0.05 0.01 0.01 0.00 0.01 -0.01 13 1 0.07 0.64 0.05 0.03 -0.21 0.07 0.01 0.00 0.01 14 1 -0.41 -0.29 0.20 0.15 0.08 -0.01 0.04 0.00 0.03 15 1 0.17 -0.13 -0.09 -0.01 0.01 0.05 0.09 -0.07 -0.19 16 1 -0.16 -0.07 0.08 0.00 0.00 0.01 -0.12 -0.03 -0.01 17 16 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 18 8 -0.02 0.00 0.01 -0.04 0.01 0.01 0.06 -0.01 -0.02 19 8 0.01 -0.02 -0.01 0.03 -0.04 -0.01 -0.05 0.06 0.01 28 29 30 A A A Frequencies -- 1025.2835 1039.2147 1137.4324 Red. masses -- 1.3813 1.3615 1.5264 Frc consts -- 0.8555 0.8663 1.1635 IR Inten -- 53.7877 110.4269 13.9981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 3 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.18 -0.11 4 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.19 0.06 5 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.05 -0.05 6 1 0.03 -0.01 0.02 -0.07 0.02 -0.04 0.52 0.26 -0.37 7 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 8 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.39 0.36 -0.29 9 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.03 0.00 10 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.02 -0.02 11 6 -0.02 0.01 -0.04 0.07 -0.03 0.14 0.00 -0.01 0.00 12 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.01 0.01 13 1 -0.36 0.07 -0.55 -0.10 0.02 -0.16 0.00 -0.01 0.00 14 1 -0.35 0.11 -0.56 -0.11 0.03 -0.16 0.06 0.04 -0.02 15 1 0.09 -0.04 0.17 -0.30 0.14 -0.58 -0.01 0.00 -0.01 16 1 0.08 -0.04 0.16 -0.29 0.14 -0.58 0.06 0.02 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.2996 1162.1856 1182.8887 Red. masses -- 1.4953 10.7273 1.0819 Frc consts -- 1.1576 8.5368 0.8919 IR Inten -- 42.2645 205.1184 3.0233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 0.00 0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 0.01 3 1 -0.32 0.31 0.42 -0.24 0.23 0.31 0.29 -0.32 -0.44 4 1 0.01 0.46 0.00 0.02 0.19 0.01 -0.03 0.71 -0.01 5 6 0.01 -0.06 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 6 1 0.24 0.13 -0.25 0.37 0.07 0.00 -0.14 -0.13 0.11 7 6 0.04 -0.07 -0.01 -0.01 -0.05 -0.01 0.02 0.02 -0.01 8 1 -0.19 -0.22 0.15 -0.08 -0.16 0.23 -0.15 -0.10 0.13 9 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 10 6 -0.07 0.04 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 11 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 12 6 0.02 -0.05 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 13 1 0.01 0.09 0.01 0.01 0.01 0.00 0.00 0.05 0.01 14 1 -0.16 -0.14 0.08 -0.05 -0.06 0.06 -0.05 -0.03 0.02 15 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.02 -0.02 -0.02 16 1 0.20 0.07 -0.09 0.11 0.04 -0.04 0.00 -0.01 0.01 17 16 -0.03 0.01 0.01 0.33 -0.13 -0.11 0.00 0.00 0.00 18 8 0.04 -0.01 -0.01 -0.52 0.06 0.16 -0.01 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 0.20 0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1244.4476 1305.6133 1329.4398 Red. masses -- 1.3911 1.3352 1.2428 Frc consts -- 1.2693 1.3410 1.2942 IR Inten -- 0.4235 15.8291 16.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 2 6 0.00 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 3 1 -0.02 -0.01 0.02 -0.21 0.21 0.33 0.03 0.02 -0.03 4 1 0.01 -0.05 0.00 -0.02 0.43 -0.01 0.02 0.00 -0.03 5 6 0.00 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 6 1 -0.42 -0.34 0.32 -0.11 -0.07 0.12 0.09 0.10 -0.07 7 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.01 -0.04 0.00 8 1 0.47 0.33 -0.40 0.11 0.12 -0.10 0.13 0.06 -0.11 9 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.05 -0.06 0.01 10 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.05 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 12 6 0.02 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.00 13 1 0.00 0.09 0.01 0.00 0.34 0.06 -0.01 0.49 0.09 14 1 -0.11 -0.09 0.05 0.32 0.20 -0.18 0.31 0.17 -0.18 15 1 -0.08 0.07 0.05 -0.18 0.19 0.13 0.33 -0.37 -0.25 16 1 0.15 0.05 -0.05 -0.33 -0.17 0.13 0.38 0.22 -0.14 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2514 1371.4411 1435.5509 Red. masses -- 1.3854 2.4165 4.2236 Frc consts -- 1.4750 2.6779 5.1283 IR Inten -- 4.8949 34.9218 5.9846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.02 0.22 -0.02 2 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.12 -0.12 -0.15 3 1 0.14 -0.15 -0.23 -0.02 -0.04 0.01 0.23 -0.03 -0.31 4 1 0.02 -0.28 0.00 -0.03 0.04 0.03 0.09 0.46 -0.14 5 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.18 -0.12 0.16 6 1 0.12 0.06 -0.11 -0.28 -0.23 0.18 0.19 0.21 -0.18 7 6 0.06 -0.01 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 8 1 -0.08 -0.10 0.07 -0.33 -0.18 0.26 0.26 0.18 -0.27 9 6 0.04 0.06 -0.01 0.02 0.21 0.04 0.03 0.12 0.01 10 6 -0.06 -0.01 0.04 0.15 -0.13 -0.12 0.10 -0.06 -0.08 11 6 0.05 -0.02 -0.03 -0.07 -0.02 0.03 0.01 -0.01 -0.01 12 6 -0.02 -0.06 0.00 -0.06 -0.04 0.03 0.01 0.03 0.00 13 1 -0.02 0.47 0.10 -0.03 0.17 0.05 0.03 -0.12 -0.04 14 1 0.33 0.16 -0.19 0.38 0.19 -0.21 -0.02 0.00 0.02 15 1 -0.26 0.30 0.20 0.08 -0.15 -0.08 -0.05 0.08 0.05 16 1 -0.30 -0.19 0.11 0.37 0.23 -0.13 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1498.3989 1603.8069 1762.9219 Red. masses -- 10.1125 8.7326 9.9365 Frc consts -- 13.3771 13.2342 18.1950 IR Inten -- 263.3591 50.5783 11.6566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.29 0.41 -0.21 -0.04 0.30 -0.02 0.01 0.02 2 6 0.05 -0.50 -0.04 0.12 0.41 -0.17 -0.01 -0.02 0.00 3 1 -0.08 -0.02 -0.04 0.10 -0.27 -0.19 0.00 -0.01 0.00 4 1 -0.05 -0.08 -0.06 0.12 -0.29 -0.09 0.00 0.01 0.03 5 6 0.28 -0.03 -0.22 0.24 0.06 -0.28 0.01 -0.02 -0.01 6 1 0.11 -0.01 -0.24 -0.05 -0.17 -0.01 0.04 -0.01 -0.04 7 6 0.09 0.25 -0.01 -0.19 -0.36 0.19 -0.06 -0.02 0.04 8 1 0.02 0.21 -0.18 0.13 -0.09 -0.08 0.09 0.08 -0.06 9 6 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.15 -0.10 -0.10 10 6 0.01 -0.05 -0.04 0.03 -0.03 -0.02 0.31 0.60 -0.10 11 6 -0.03 0.00 0.02 -0.05 0.00 0.03 -0.12 0.03 0.06 12 6 -0.01 0.02 0.01 0.04 0.06 -0.02 -0.25 -0.46 0.09 13 1 -0.01 -0.07 0.02 0.05 -0.03 -0.04 -0.23 -0.01 0.15 14 1 0.02 0.03 -0.03 -0.03 0.02 0.02 0.09 -0.24 -0.10 15 1 0.02 -0.05 -0.02 -0.02 -0.05 -0.02 -0.04 -0.05 0.02 16 1 0.01 0.02 -0.01 0.01 0.03 0.01 -0.06 0.05 0.03 17 16 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.08 0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1769.7251 2723.5770 2730.2610 Red. masses -- 9.8194 1.0944 1.0947 Frc consts -- 18.1194 4.7831 4.8079 IR Inten -- 4.6179 36.0868 42.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.05 5 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.10 0.05 -0.04 0.03 -0.14 -0.09 0.00 0.00 0.00 7 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.03 0.01 0.02 0.01 -0.02 -0.01 0.05 -0.12 -0.05 9 6 0.59 -0.07 -0.32 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.13 -0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.47 0.06 0.25 -0.02 -0.08 -0.01 0.00 0.01 0.00 12 6 0.08 0.13 -0.03 0.01 0.00 0.00 0.06 -0.04 -0.05 13 1 0.07 0.01 -0.05 -0.06 -0.01 0.04 -0.60 -0.11 0.37 14 1 -0.06 0.05 0.05 -0.02 0.06 0.02 -0.18 0.61 0.23 15 1 -0.17 -0.23 0.05 0.49 0.50 -0.13 -0.05 -0.05 0.01 16 1 -0.08 0.26 0.10 -0.25 0.56 0.25 0.03 -0.06 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2735.4037 2740.2409 2752.2549 Red. masses -- 1.0733 1.0707 1.0732 Frc consts -- 4.7318 4.7367 4.7896 IR Inten -- 96.7054 36.6158 134.9230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.02 -0.01 -0.02 3 1 -0.05 -0.12 0.05 0.04 0.10 -0.04 0.07 0.17 -0.07 4 1 0.02 0.00 -0.02 -0.58 0.00 0.67 -0.26 0.00 0.30 5 6 0.02 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.17 0.80 0.51 -0.02 0.07 0.05 0.01 -0.04 -0.03 7 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 8 1 -0.04 0.08 0.03 0.16 -0.36 -0.14 -0.33 0.77 0.29 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 13 1 -0.02 0.00 0.01 0.07 0.01 -0.04 -0.10 -0.02 0.06 14 1 -0.01 0.02 0.01 0.02 -0.07 -0.03 0.00 0.02 0.01 15 1 0.10 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.04 0.08 0.04 0.00 0.00 0.00 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2770.6502 2780.5174 2790.5538 Red. masses -- 1.0744 1.0549 1.0542 Frc consts -- 4.8595 4.8052 4.8367 IR Inten -- 203.1790 215.1718 154.9244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.34 0.82 -0.34 -0.04 -0.10 0.04 -0.03 -0.06 0.03 4 1 0.12 0.00 -0.14 -0.01 0.00 0.01 -0.03 0.00 0.03 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.11 0.07 0.01 -0.04 -0.02 0.01 -0.03 -0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.09 -0.04 0.00 0.00 0.00 -0.02 0.06 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 12 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 13 1 0.02 0.00 -0.02 -0.23 -0.02 0.15 0.52 0.06 -0.34 14 1 -0.01 0.01 0.01 0.09 -0.26 -0.11 -0.21 0.58 0.24 15 1 0.07 0.08 -0.02 0.40 0.46 -0.09 0.18 0.20 -0.04 16 1 0.03 -0.10 -0.04 0.21 -0.58 -0.24 0.09 -0.25 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1162.231831919.598852100.15535 X 0.99859 0.02331 -0.04768 Y -0.02232 0.99953 0.02108 Z 0.04815 -0.01999 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07452 0.04512 0.04124 Rotational constants (GHZ): 1.55282 0.94017 0.85934 1 imaginary frequencies ignored. Zero-point vibrational energy 344770.1 (Joules/Mol) 82.40202 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.28 129.85 211.38 245.27 308.50 (Kelvin) 374.42 438.53 472.71 480.68 578.83 618.80 654.29 710.71 793.78 860.62 870.92 1038.10 1126.23 1186.62 1209.65 1234.20 1314.46 1361.10 1368.85 1412.31 1429.95 1475.15 1495.20 1636.51 1649.27 1672.12 1701.91 1790.48 1878.48 1912.76 1934.08 1973.20 2065.44 2155.86 2307.52 2536.45 2546.24 3918.62 3928.23 3935.63 3942.59 3959.88 3986.34 4000.54 4014.98 Zero-point correction= 0.131316 (Hartree/Particle) Thermal correction to Energy= 0.141573 Thermal correction to Enthalpy= 0.142517 Thermal correction to Gibbs Free Energy= 0.095534 Sum of electronic and zero-point Energies= 0.137974 Sum of electronic and thermal Energies= 0.148231 Sum of electronic and thermal Enthalpies= 0.149175 Sum of electronic and thermal Free Energies= 0.102192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.838 38.780 98.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.928 Vibrational 87.061 32.819 27.692 Vibration 1 0.596 1.974 4.505 Vibration 2 0.602 1.956 3.655 Vibration 3 0.617 1.906 2.712 Vibration 4 0.626 1.879 2.430 Vibration 5 0.644 1.819 2.006 Vibration 6 0.668 1.745 1.660 Vibration 7 0.696 1.665 1.390 Vibration 8 0.712 1.618 1.267 Vibration 9 0.716 1.607 1.240 Vibration 10 0.768 1.465 0.954 Vibration 11 0.791 1.405 0.858 Vibration 12 0.813 1.350 0.782 Vibration 13 0.850 1.263 0.673 Vibration 14 0.907 1.136 0.541 Vibration 15 0.956 1.036 0.453 Vibration 16 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.114171D-43 -43.942446 -101.181220 Total V=0 0.287464D+17 16.458584 37.897290 Vib (Bot) 0.172114D-57 -57.764184 -133.006948 Vib (Bot) 1 0.352580D+01 0.547258 1.260109 Vib (Bot) 2 0.227810D+01 0.357573 0.823341 Vib (Bot) 3 0.138139D+01 0.140317 0.323091 Vib (Bot) 4 0.118198D+01 0.072609 0.167188 Vib (Bot) 5 0.924645D+00 -0.034025 -0.078346 Vib (Bot) 6 0.746275D+00 -0.127101 -0.292661 Vib (Bot) 7 0.622258D+00 -0.206030 -0.474401 Vib (Bot) 8 0.569202D+00 -0.244734 -0.563520 Vib (Bot) 9 0.557857D+00 -0.253477 -0.583653 Vib (Bot) 10 0.442288D+00 -0.354294 -0.815793 Vib (Bot) 11 0.405097D+00 -0.392441 -0.903629 Vib (Bot) 12 0.375638D+00 -0.425230 -0.979129 Vib (Bot) 13 0.334495D+00 -0.475610 -1.095132 Vib (Bot) 14 0.283986D+00 -0.546704 -1.258832 Vib (Bot) 15 0.250104D+00 -0.601879 -1.385878 Vib (Bot) 16 0.245328D+00 -0.610253 -1.405159 Vib (V=0) 0.433357D+03 2.636846 6.071562 Vib (V=0) 1 0.406108D+01 0.608642 1.401449 Vib (V=0) 2 0.283232D+01 0.452143 1.041097 Vib (V=0) 3 0.196910D+01 0.294267 0.677574 Vib (V=0) 4 0.178338D+01 0.251244 0.578511 Vib (V=0) 5 0.155117D+01 0.190661 0.439012 Vib (V=0) 6 0.139829D+01 0.145597 0.335251 Vib (V=0) 7 0.129825D+01 0.113359 0.261018 Vib (V=0) 8 0.125762D+01 0.099550 0.229222 Vib (V=0) 9 0.124914D+01 0.096610 0.222452 Vib (V=0) 10 0.116755D+01 0.067274 0.154905 Vib (V=0) 11 0.114351D+01 0.058239 0.134101 Vib (V=0) 12 0.112538D+01 0.051300 0.118124 Vib (V=0) 13 0.110157D+01 0.042012 0.096737 Vib (V=0) 14 0.107502D+01 0.031416 0.072339 Vib (V=0) 15 0.105906D+01 0.024922 0.057385 Vib (V=0) 16 0.105694D+01 0.024052 0.055381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.774861D+06 5.889224 13.560439 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095087 0.000054891 0.000142435 2 6 -0.000019760 -0.000076571 0.000010074 3 1 0.000001984 -0.000009169 0.000002207 4 1 0.000005940 0.000013656 -0.000005157 5 6 0.000677174 -0.000323803 0.000546056 6 1 0.000013140 -0.000007175 0.000003575 7 6 -0.001639631 -0.000910466 -0.002889559 8 1 0.000002135 -0.000019202 0.000009735 9 6 -0.000005321 0.000017533 0.000031735 10 6 0.000000936 -0.000023559 0.000003304 11 6 0.000008231 -0.000008623 -0.000006557 12 6 -0.000023792 0.000017054 -0.000022773 13 1 0.000010125 0.000002136 0.000006991 14 1 0.000012665 -0.000003889 0.000007401 15 1 0.000003179 0.000002057 -0.000006172 16 1 0.000002548 0.000003801 -0.000003885 17 16 0.001551900 0.000930471 0.002888711 18 8 0.000141584 -0.000016886 -0.000028102 19 8 -0.000647950 0.000357744 -0.000690020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889559 RMS 0.000668017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003190332 RMS 0.000364152 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 --- 0.00230 0.01072 0.01123 0.01199 0.01719 Eigenvalues --- 0.01914 0.01931 0.02046 0.02470 0.02583 Eigenvalues --- 0.02974 0.03363 0.04406 0.04517 0.05879 Eigenvalues --- 0.07409 0.08125 0.08517 0.08588 0.10004 Eigenvalues --- 0.10156 0.10429 0.10719 0.10790 0.10897 Eigenvalues --- 0.14250 0.14700 0.14944 0.16212 0.18763 Eigenvalues --- 0.21920 0.25923 0.26429 0.26837 0.26953 Eigenvalues --- 0.27302 0.27939 0.28040 0.28118 0.36500 Eigenvalues --- 0.36631 0.38089 0.40736 0.45100 0.51332 Eigenvalues --- 0.54077 0.62925 0.75683 0.769921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 75.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067274 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 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 2.66654 -0.00007 0.00000 -0.00017 -0.00017 2.66637 R2 2.05005 0.00001 0.00000 0.00000 0.00000 2.05005 R3 2.62946 0.00012 0.00000 0.00034 0.00034 2.62980 R4 2.06369 -0.00001 0.00000 -0.00002 -0.00002 2.06367 R5 2.62031 0.00004 0.00000 0.00014 0.00014 2.62045 R6 2.06380 0.00001 0.00000 -0.00001 -0.00001 2.06379 R7 2.81651 -0.00002 0.00000 0.00001 0.00001 2.81653 R8 3.59039 0.00076 0.00000 0.00000 0.00000 3.59039 R9 2.06071 -0.00002 0.00000 -0.00008 -0.00008 2.06063 R10 2.78877 0.00000 0.00000 -0.00004 -0.00004 2.78873 R11 4.45650 -0.00319 0.00000 0.00000 0.00000 4.45650 R12 2.81217 -0.00003 0.00000 -0.00003 -0.00003 2.81214 R13 2.53130 0.00002 0.00000 0.00004 0.00004 2.53133 R14 2.53548 0.00001 0.00000 0.00003 0.00003 2.53551 R15 2.04317 0.00000 0.00000 0.00002 0.00002 2.04320 R16 2.04240 0.00000 0.00000 -0.00001 -0.00001 2.04239 R17 2.03916 0.00001 0.00000 0.00002 0.00002 2.03919 R18 2.03940 -0.00001 0.00000 -0.00003 -0.00003 2.03938 R19 2.69861 -0.00015 0.00000 -0.00031 -0.00031 2.69829 R20 2.78427 -0.00005 0.00000 -0.00018 -0.00018 2.78409 A1 2.09938 0.00002 0.00000 0.00017 0.00017 2.09955 A2 2.05909 -0.00007 0.00000 -0.00002 -0.00002 2.05907 A3 2.11389 0.00004 0.00000 -0.00014 -0.00014 2.11376 A4 2.08168 0.00002 0.00000 0.00018 0.00018 2.08185 A5 2.09381 -0.00001 0.00000 0.00004 0.00004 2.09385 A6 2.10053 -0.00001 0.00000 -0.00020 -0.00020 2.10033 A7 2.11370 -0.00004 0.00000 -0.00005 -0.00005 2.11365 A8 2.08056 0.00009 0.00000 -0.00003 -0.00003 2.08053 A9 1.71523 -0.00017 0.00000 0.00007 0.00007 1.71530 A10 2.04530 -0.00003 0.00000 0.00001 0.00001 2.04531 A11 1.66321 0.00025 0.00000 0.00029 0.00029 1.66350 A12 1.60724 -0.00017 0.00000 -0.00013 -0.00013 1.60711 A13 2.09570 -0.00004 0.00000 -0.00014 -0.00014 2.09556 A14 2.10384 0.00004 0.00000 -0.00005 -0.00005 2.10379 A15 2.03517 -0.00001 0.00000 0.00014 0.00014 2.03530 A16 2.01069 -0.00006 0.00000 0.00006 0.00006 2.01076 A17 2.10627 0.00003 0.00000 -0.00002 -0.00002 2.10625 A18 2.16602 0.00003 0.00000 -0.00003 -0.00003 2.16599 A19 2.01160 0.00000 0.00000 0.00003 0.00003 2.01163 A20 2.12130 -0.00001 0.00000 -0.00006 -0.00006 2.12125 A21 2.15028 0.00000 0.00000 0.00002 0.00002 2.15030 A22 2.15544 0.00000 0.00000 0.00000 0.00000 2.15544 A23 2.15477 0.00000 0.00000 0.00005 0.00005 2.15482 A24 1.97297 -0.00001 0.00000 -0.00005 -0.00005 1.97292 A25 2.15884 0.00000 0.00000 0.00001 0.00001 2.15885 A26 2.15325 0.00001 0.00000 0.00005 0.00005 2.15330 A27 1.97103 -0.00001 0.00000 -0.00006 -0.00006 1.97097 A28 2.25103 0.00001 0.00000 0.00035 0.00035 2.25138 A29 2.09359 -0.00074 0.00000 -0.00006 -0.00006 2.09354 D1 0.01240 0.00005 0.00000 -0.00018 -0.00018 0.01222 D2 -3.00132 0.00010 0.00000 -0.00036 -0.00036 -3.00168 D3 2.99826 -0.00002 0.00000 -0.00014 -0.00014 2.99812 D4 -0.01546 0.00004 0.00000 -0.00032 -0.00032 -0.01578 D5 -2.93674 0.00009 0.00000 -0.00019 -0.00019 -2.93693 D6 0.52663 0.00000 0.00000 0.00007 0.00007 0.52670 D7 -1.16798 0.00027 0.00000 0.00019 0.00019 -1.16779 D8 0.04776 0.00002 0.00000 -0.00012 -0.00012 0.04765 D9 -2.77205 -0.00007 0.00000 0.00014 0.00014 -2.77191 D10 1.81653 0.00020 0.00000 0.00026 0.00026 1.81679 D11 3.03397 -0.00002 0.00000 0.00021 0.00021 3.03419 D12 -0.44816 -0.00005 0.00000 0.00003 0.00003 -0.44813 D13 0.02165 0.00003 0.00000 0.00001 0.00001 0.02166 D14 2.82270 0.00000 0.00000 -0.00018 -0.00018 2.82252 D15 -0.56454 0.00001 0.00000 0.00046 0.00046 -0.56408 D16 2.55633 0.00006 0.00000 0.00090 0.00090 2.55723 D17 2.88638 -0.00008 0.00000 0.00071 0.00071 2.88709 D18 -0.27594 -0.00003 0.00000 0.00116 0.00116 -0.27478 D19 1.19273 -0.00027 0.00000 0.00046 0.00046 1.19319 D20 -1.96959 -0.00022 0.00000 0.00090 0.00090 -1.96868 D21 0.89931 0.00005 0.00000 0.00002 0.00002 0.89933 D22 3.03791 0.00003 0.00000 0.00005 0.00005 3.03796 D23 -1.19362 0.00000 0.00000 0.00007 0.00007 -1.19356 D24 0.37697 0.00006 0.00000 0.00051 0.00051 0.37748 D25 -2.76150 0.00002 0.00000 0.00051 0.00051 -2.76099 D26 -3.09380 0.00002 0.00000 0.00028 0.00028 -3.09352 D27 0.05092 -0.00002 0.00000 0.00028 0.00028 0.05119 D28 0.11236 -0.00005 0.00000 -0.00069 -0.00069 0.11167 D29 -3.03242 0.00000 0.00000 -0.00069 -0.00069 -3.03311 D30 -3.00771 -0.00010 0.00000 -0.00115 -0.00115 -3.00886 D31 0.13070 -0.00005 0.00000 -0.00115 -0.00115 0.12955 D32 -3.10735 -0.00003 0.00000 -0.00037 -0.00037 -3.10772 D33 0.02939 -0.00002 0.00000 -0.00027 -0.00027 0.02912 D34 0.01160 0.00002 0.00000 0.00011 0.00011 0.01172 D35 -3.13484 0.00003 0.00000 0.00021 0.00021 -3.13463 D36 3.13881 0.00001 0.00000 -0.00026 -0.00026 3.13855 D37 0.01019 0.00003 0.00000 0.00023 0.00023 0.01042 D38 0.00059 -0.00003 0.00000 -0.00025 -0.00025 0.00034 D39 -3.12803 -0.00001 0.00000 0.00023 0.00023 -3.12780 D40 -1.84340 0.00001 0.00000 -0.00005 -0.00005 -1.84345 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 14:57:30 2018.