Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9460. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=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; ----------- Exo_product ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99827 -1.05579 -0.16231 C 1.7102 -1.55627 0.03576 C 0.63461 -0.67665 0.24066 C 0.86577 0.71339 0.23135 C 2.16018 1.20736 0.02898 C 3.22585 0.32499 -0.16161 H -0.86209 -1.20334 1.48692 H 3.82911 -1.74298 -0.31749 H 1.54195 -2.6315 0.03704 C -0.68329 -1.22524 0.38959 C -0.36144 1.67068 0.43087 H 2.33717 2.28227 0.01666 H 4.23194 0.71136 -0.31454 H -0.12295 2.70788 0.12012 O -1.32481 1.25924 -0.54703 H -0.83242 1.69368 1.43215 H -0.80615 -2.28713 0.10747 S -2.01517 -0.26943 -0.4523 O -3.10139 -0.26173 0.52908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4353 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5692 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.112 estimate D2E/DX2 ! ! R14 R(10,17) 1.1056 estimate D2E/DX2 ! ! R15 R(10,18) 1.8429 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,15) 1.4331 estimate D2E/DX2 ! ! R18 R(11,16) 1.1068 estimate D2E/DX2 ! ! R19 R(15,18) 1.68 estimate D2E/DX2 ! ! R20 R(18,19) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.246 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8541 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8998 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.184 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8024 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0126 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4193 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.6173 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.8939 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.2066 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.7469 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1482 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9931 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9578 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0305 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.011 estimate D2E/DX2 ! ! A19 A(3,10,7) 104.0348 estimate D2E/DX2 ! ! A20 A(3,10,17) 116.2752 estimate D2E/DX2 ! ! A21 A(3,10,18) 114.7066 estimate D2E/DX2 ! ! A22 A(7,10,17) 104.6468 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.9278 estimate D2E/DX2 ! ! A24 A(17,10,18) 107.5333 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.5214 estimate D2E/DX2 ! ! A26 A(4,11,15) 105.2972 estimate D2E/DX2 ! ! A27 A(4,11,16) 117.4211 estimate D2E/DX2 ! ! A28 A(14,11,15) 102.8229 estimate D2E/DX2 ! ! A29 A(14,11,16) 109.006 estimate D2E/DX2 ! ! A30 A(15,11,16) 109.7094 estimate D2E/DX2 ! ! A31 A(11,15,18) 119.9346 estimate D2E/DX2 ! ! A32 A(10,18,15) 101.5783 estimate D2E/DX2 ! ! A33 A(10,18,19) 103.4579 estimate D2E/DX2 ! ! A34 A(15,18,19) 109.7504 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1703 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8023 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8007 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4249 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8853 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6041 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0857 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6145 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.6399 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7543 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.7289 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4693 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.6428 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3937 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 1.7185 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 101.0538 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -13.4078 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -140.0609 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -81.998 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 163.5404 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 36.8873 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1209 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6756 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.2008 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.5957 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.626 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -52.8208 estimate D2E/DX2 ! ! D29 D(3,4,11,16) 69.5773 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.4701 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 126.2754 estimate D2E/DX2 ! ! D32 D(5,4,11,16) -111.3265 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5694 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.7407 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2274 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.4624 estimate D2E/DX2 ! ! D37 D(3,10,18,15) -23.7096 estimate D2E/DX2 ! ! D38 D(3,10,18,19) -137.5199 estimate D2E/DX2 ! ! D39 D(7,10,18,15) 92.3929 estimate D2E/DX2 ! ! D40 D(7,10,18,19) -21.4174 estimate D2E/DX2 ! ! D41 D(17,10,18,15) -154.7348 estimate D2E/DX2 ! ! D42 D(17,10,18,19) 91.455 estimate D2E/DX2 ! ! D43 D(4,11,15,18) 64.6249 estimate D2E/DX2 ! ! D44 D(14,11,15,18) -178.4833 estimate D2E/DX2 ! ! D45 D(16,11,15,18) -62.6139 estimate D2E/DX2 ! ! D46 D(11,15,18,10) -28.11 estimate D2E/DX2 ! ! D47 D(11,15,18,19) 80.9146 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998270 -1.055788 -0.162314 2 6 0 1.710202 -1.556270 0.035759 3 6 0 0.634608 -0.676654 0.240661 4 6 0 0.865771 0.713394 0.231349 5 6 0 2.160184 1.207356 0.028979 6 6 0 3.225845 0.324991 -0.161609 7 1 0 -0.862089 -1.203336 1.486923 8 1 0 3.829109 -1.742977 -0.317493 9 1 0 1.541952 -2.631497 0.037038 10 6 0 -0.683287 -1.225240 0.389595 11 6 0 -0.361443 1.670684 0.430873 12 1 0 2.337167 2.282273 0.016655 13 1 0 4.231938 0.711364 -0.314535 14 1 0 -0.122953 2.707881 0.120125 15 8 0 -1.324808 1.259238 -0.547031 16 1 0 -0.832420 1.693683 1.432147 17 1 0 -0.806153 -2.287130 0.107473 18 16 0 -2.015165 -0.269433 -0.452297 19 8 0 -3.101388 -0.261731 0.529076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404497 0.000000 4 C 2.798665 2.429546 1.409169 0.000000 5 C 2.420909 2.800028 2.433451 1.400163 0.000000 6 C 1.399408 2.423896 2.807067 2.423886 1.396612 7 H 4.200491 2.974411 2.017589 2.869812 4.131728 8 H 1.089313 2.156250 3.413710 3.887976 3.407318 9 H 2.154869 1.088312 2.164751 3.418080 3.888325 10 C 3.726551 2.442042 1.435262 2.486549 3.759375 11 C 4.367287 3.855005 2.557009 1.569162 2.595148 12 H 3.407600 3.889455 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895590 3.410143 2.157817 14 H 4.897654 4.642258 3.470376 2.228885 2.733606 15 O 4.918979 4.180671 2.864864 2.387982 3.532654 16 H 4.977558 4.356262 3.031552 2.299290 3.340819 17 H 4.007820 2.621324 2.164986 3.437124 4.584403 18 S 5.083009 3.971462 2.768992 3.119794 4.454893 19 O 6.189861 5.007055 3.770015 4.096079 5.485659 6 7 8 9 10 6 C 0.000000 7 H 4.665260 0.000000 8 H 2.159796 5.055143 0.000000 9 H 3.408193 3.149797 2.479163 0.000000 10 C 4.241268 1.112016 4.596710 2.655851 0.000000 11 C 3.876927 3.102560 5.456543 4.720888 2.914046 12 H 2.156961 4.954432 4.305831 4.977742 4.643800 13 H 1.088528 5.732403 2.487181 4.305154 5.329697 14 H 4.119707 4.208573 5.968287 5.593548 3.981964 15 O 4.661524 3.227282 5.968990 4.867984 2.731565 16 H 4.569780 2.897689 6.049936 5.127490 3.103106 17 H 4.811714 1.755169 4.686401 2.374268 1.105576 18 S 5.282615 2.441789 6.028685 4.297892 1.842891 19 O 6.391805 2.611236 7.137406 5.236268 2.606726 11 12 13 14 15 11 C 0.000000 12 H 2.797877 0.000000 13 H 4.751324 2.483465 0.000000 14 H 1.108702 2.498808 4.810415 0.000000 15 O 1.433058 3.843749 5.588528 1.997028 0.000000 16 H 1.106751 3.520843 5.446427 1.803703 2.085266 17 H 3.995828 5.546905 5.878045 5.041533 3.643364 18 S 2.697932 5.066943 6.325128 3.573868 1.680000 19 O 3.354276 6.025978 7.445554 4.225744 2.574411 16 17 18 19 16 H 0.000000 17 H 4.195512 0.000000 18 S 2.967126 2.417882 0.000000 19 O 3.128482 3.089999 1.463910 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980964 -0.936920 -0.166311 2 6 0 1.710766 -1.488938 0.008924 3 6 0 0.600845 -0.654236 0.218590 4 6 0 0.779581 0.743426 0.237265 5 6 0 2.056407 1.289248 0.057681 6 6 0 3.156366 0.451159 -0.137831 7 1 0 -0.887171 -1.259911 1.439095 8 1 0 3.838580 -1.589466 -0.325313 9 1 0 1.583119 -2.569548 -0.011332 10 6 0 -0.696863 -1.254512 0.343498 11 6 0 -0.484718 1.650153 0.441381 12 1 0 2.192901 2.370083 0.066980 13 1 0 4.148655 0.877756 -0.273002 14 1 0 -0.282402 2.701205 0.152280 15 8 0 -1.422219 1.221320 -0.554033 16 1 0 -0.966074 1.636703 1.437881 17 1 0 -0.776868 -2.314779 0.040630 18 16 0 -2.055424 -0.333650 -0.494698 19 8 0 -3.150788 -0.385062 0.475130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3884310 0.6957651 0.5707519 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.633206217808 -1.770522847478 -0.314282630218 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.232879159091 -2.813684287013 0.016863816201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.135431741336 -1.236327612372 0.413076103393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.473194360934 1.404872174413 0.448365044085 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.886046649676 2.436324983878 0.109000418579 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.964666608944 0.852567304569 -0.260462001639 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.676510099412 -2.380887677436 2.719496343338 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.253865035171 -3.003656114410 -0.614753096769 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.991662046711 -4.855742003767 -0.021414414582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.316879442357 -2.370683281764 0.649117902201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.915983766152 3.118337880742 0.834089422988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.143982046339 4.478807259462 0.126574745709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.839820833310 1.658718799381 -0.515899332358 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.533661564214 5.104537679767 0.287767380671 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 O15 Shell 15 SP 6 bf 39 - 42 -2.687604042361 2.307960719523 -1.046971110463 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 H16 Shell 16 S 6 bf 43 - 43 -1.825615015078 3.092920026809 2.717202029202 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 H17 Shell 17 S 6 bf 44 - 44 -1.468067685163 -4.374298494255 0.076779258014 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.884187666150 -0.630506340970 -0.934844491347 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 O19 Shell 19 SP 6 bf 54 - 57 -5.954126222005 -0.727661208258 0.897864922312 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 341.1366678976 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) = -0.715686076479E-01 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 0.9979 ********************************************************************** 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 -- -1.16151 -1.10995 -1.06840 -1.01420 -0.97216 Alpha occ. eigenvalues -- -0.91488 -0.86921 -0.80667 -0.78606 -0.71649 Alpha occ. eigenvalues -- -0.65123 -0.62080 -0.60789 -0.58429 -0.56428 Alpha occ. eigenvalues -- -0.54756 -0.53678 -0.52985 -0.51577 -0.49124 Alpha occ. eigenvalues -- -0.47626 -0.46517 -0.45563 -0.44795 -0.40685 Alpha occ. eigenvalues -- -0.39778 -0.36465 -0.35698 -0.32664 Alpha virt. eigenvalues -- -0.00263 -0.00079 0.01062 0.02958 0.04468 Alpha virt. eigenvalues -- 0.08535 0.11054 0.11766 0.13733 0.15577 Alpha virt. eigenvalues -- 0.16737 0.17051 0.17527 0.17661 0.18388 Alpha virt. eigenvalues -- 0.19094 0.19668 0.19886 0.20578 0.20739 Alpha virt. eigenvalues -- 0.21060 0.21400 0.21686 0.21959 0.22316 Alpha virt. eigenvalues -- 0.22907 0.23323 0.26493 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16151 -1.10995 -1.06840 -1.01420 -0.97216 1 1 C 1S 0.03086 0.31299 -0.19497 -0.18936 -0.37291 2 1PX -0.01862 -0.10229 0.03957 -0.04365 0.04778 3 1PY 0.00672 0.06811 -0.03610 -0.10975 0.04269 4 1PZ 0.00298 0.01864 -0.00792 0.00250 -0.00563 5 2 C 1S 0.06682 0.34407 -0.15818 0.13886 -0.31476 6 1PX -0.03003 -0.00750 -0.03757 -0.17471 -0.11218 7 1PY 0.02490 0.12734 -0.04196 -0.01456 0.00215 8 1PZ 0.00453 0.00629 0.00254 0.02695 0.01862 9 3 C 1S 0.17347 0.39355 -0.03463 0.38043 0.05075 10 1PX -0.05419 0.09068 -0.08397 -0.12896 -0.07925 11 1PY 0.01299 0.04138 0.04745 -0.11788 0.17869 12 1PZ 0.00004 -0.01413 0.00705 0.01458 0.02564 13 4 C 1S 0.12603 0.36010 0.06310 -0.02966 0.40846 14 1PX -0.04179 0.07165 -0.13651 -0.11403 0.01514 15 1PY -0.03546 -0.08324 0.05351 -0.15182 0.09199 16 1PZ -0.00228 -0.01650 0.00287 0.01884 0.01244 17 5 C 1S 0.04162 0.31736 -0.10045 -0.30241 0.30368 18 1PX -0.01983 -0.02705 -0.05559 -0.06166 -0.14118 19 1PY -0.01914 -0.12110 0.05598 0.04370 0.02326 20 1PZ 0.00107 -0.00017 0.00620 0.01208 0.02531 21 6 C 1S 0.02684 0.30476 -0.18211 -0.34137 -0.08403 22 1PX -0.01639 -0.11252 0.03967 0.05652 -0.06580 23 1PY -0.00572 -0.04758 0.03659 -0.00533 0.16955 24 1PZ 0.00199 0.01504 -0.00530 -0.00819 0.01703 25 7 H 1S 0.10636 0.04734 -0.00289 0.18533 0.02204 26 8 H 1S 0.00657 0.08871 -0.06427 -0.07082 -0.16354 27 9 H 1S 0.02387 0.10308 -0.05114 0.08333 -0.13836 28 10 C 1S 0.24805 0.12356 0.00041 0.44586 0.02709 29 1PX -0.04363 0.11434 0.01475 0.11874 0.00021 30 1PY 0.07341 0.02775 0.03234 0.01865 0.03345 31 1PZ -0.02218 -0.00007 -0.00236 0.00162 0.01672 32 11 C 1S 0.14187 0.13746 0.35000 -0.10401 0.25914 33 1PX -0.04400 0.04081 -0.11234 0.03451 0.16161 34 1PY -0.06854 -0.04206 -0.06787 -0.02126 0.00067 35 1PZ -0.04045 -0.02427 -0.12251 0.04813 0.05301 36 12 H 1S 0.01133 0.09173 -0.02090 -0.12123 0.14325 37 13 H 1S 0.00531 0.08554 -0.05936 -0.13183 -0.03581 38 14 H 1S 0.03699 0.05246 0.12814 -0.06077 0.12719 39 15 O 1S 0.31072 0.05955 0.62906 -0.23457 -0.36026 40 1PX -0.00381 0.06212 0.13043 -0.01253 0.08208 41 1PY -0.12165 0.02106 -0.00935 -0.02172 0.08610 42 1PZ 0.08947 0.02648 0.14959 -0.04470 0.02507 43 16 H 1S 0.06218 0.04519 0.12672 -0.03157 0.10482 44 17 H 1S 0.08441 0.04414 -0.01617 0.18909 -0.00711 45 18 S 1S 0.57372 -0.14793 -0.07645 0.00643 -0.06491 46 1PX -0.06007 0.11997 0.19242 0.13518 -0.05500 47 1PY 0.05636 0.00219 0.14118 -0.10138 -0.11191 48 1PZ 0.23734 -0.07472 -0.09038 -0.00533 0.04475 49 1D 0 -0.00587 -0.00466 -0.01651 -0.00366 0.01337 50 1D+1 -0.04688 0.02914 0.03780 0.02795 -0.00648 51 1D-1 -0.00854 0.00304 0.00657 -0.00624 0.00165 52 1D+2 0.02556 -0.01166 -0.02961 0.00013 0.02272 53 1D-2 0.00929 -0.00266 0.01336 -0.01746 -0.01280 54 19 O 1S 0.47372 -0.24735 -0.34244 -0.17934 0.11154 55 1PX 0.22273 -0.08338 -0.08992 -0.02389 0.01301 56 1PY 0.01785 -0.00419 0.01763 -0.02247 -0.01902 57 1PZ -0.16084 0.07675 0.09100 0.04537 -0.00948 6 7 8 9 10 O O O O O Eigenvalues -- -0.91488 -0.86921 -0.80667 -0.78606 -0.71649 1 1 C 1S 0.14425 0.25987 0.24387 -0.02027 -0.22452 2 1PX -0.10993 0.14794 0.04432 -0.16206 -0.09118 3 1PY -0.16470 0.08062 -0.06134 -0.23677 0.12599 4 1PZ 0.01133 -0.01923 -0.01055 0.01452 0.01763 5 2 C 1S 0.31460 -0.13681 -0.09752 0.30044 0.15045 6 1PX 0.05769 0.12710 0.21613 0.09490 -0.21944 7 1PY 0.00343 -0.05808 0.05011 -0.17936 0.02499 8 1PZ -0.00608 -0.02079 -0.03717 -0.02547 0.02923 9 3 C 1S 0.06113 -0.18619 -0.08924 -0.27126 0.13278 10 1PX 0.16168 -0.20204 -0.00563 0.07372 0.14193 11 1PY 0.00002 -0.08142 0.27078 -0.21372 -0.10348 12 1PZ -0.01385 0.03383 -0.00886 -0.03145 -0.04663 13 4 C 1S 0.08441 -0.18169 0.26543 -0.09115 -0.17929 14 1PX -0.12548 -0.17283 -0.07769 0.15100 -0.12196 15 1PY 0.01593 0.12924 -0.01147 0.30628 -0.09212 16 1PZ 0.02364 0.03726 0.02200 -0.01266 0.03905 17 5 C 1S -0.26426 -0.12804 -0.16006 0.30000 -0.09065 18 1PX -0.14559 0.13666 -0.20575 -0.06904 0.25447 19 1PY 0.02346 0.02469 -0.04728 0.17190 -0.02664 20 1PZ 0.02340 -0.01921 0.03292 0.01652 -0.03221 21 6 C 1S -0.29164 0.26326 -0.14437 -0.20943 0.19713 22 1PX 0.02812 0.12116 0.02633 -0.12717 0.06010 23 1PY -0.13402 -0.11109 -0.21270 0.14341 0.15741 24 1PZ -0.00883 -0.02262 -0.01134 0.02432 -0.00089 25 7 H 1S -0.10938 0.16018 -0.07475 0.03116 -0.17976 26 8 H 1S 0.07047 0.15780 0.15180 -0.00144 -0.19589 27 9 H 1S 0.13626 -0.03429 -0.08846 0.23658 0.06697 28 10 C 1S -0.26393 0.30532 -0.11921 0.07937 -0.23715 29 1PX 0.06697 -0.08455 -0.16195 -0.16030 0.05362 30 1PY -0.01550 -0.04587 0.14228 -0.11991 0.12221 31 1PZ 0.01875 0.03031 -0.06852 -0.03897 -0.11377 32 11 C 1S 0.33851 0.35041 0.01976 0.08212 0.21604 33 1PX 0.00165 -0.02997 0.17000 0.03915 -0.07025 34 1PY 0.04193 0.07557 -0.09648 0.10582 0.07303 35 1PZ 0.00198 0.05024 0.10385 0.03412 0.19655 36 12 H 1S -0.11519 -0.03128 -0.11463 0.23187 -0.03804 37 13 H 1S -0.14554 0.15850 -0.09849 -0.13063 0.16238 38 14 H 1S 0.16725 0.18211 -0.03859 0.10038 0.10429 39 15 O 1S -0.09870 -0.23585 -0.21111 -0.05225 -0.20880 40 1PX 0.13036 0.14587 -0.08584 -0.03767 -0.08040 41 1PY 0.18832 0.13950 -0.26211 -0.04283 -0.13064 42 1PZ 0.10535 0.12655 -0.05137 -0.00730 0.10239 43 16 H 1S 0.14904 0.18740 0.02265 0.04569 0.22396 44 17 H 1S -0.11196 0.15890 -0.11454 0.11805 -0.16311 45 18 S 1S -0.21765 -0.01207 0.35145 0.20614 0.25905 46 1PX -0.19438 0.06733 0.13248 0.06743 -0.00478 47 1PY -0.03289 -0.17786 0.05136 -0.04141 0.08810 48 1PZ 0.03949 0.06824 -0.03295 -0.00680 -0.03171 49 1D 0 0.01971 0.01047 -0.01326 -0.00425 -0.00511 50 1D+1 -0.03276 0.02007 0.01967 0.01311 -0.00297 51 1D-1 0.01246 -0.00153 -0.00454 -0.00647 0.01471 52 1D+2 0.02715 0.01676 -0.01768 -0.01280 -0.00515 53 1D-2 0.00082 -0.02670 0.00810 -0.00769 0.00965 54 19 O 1S 0.31610 -0.05888 -0.33228 -0.21375 -0.23201 55 1PX -0.00898 0.01693 0.08142 0.06134 0.09458 56 1PY -0.00034 -0.04329 0.01795 -0.01342 0.05259 57 1PZ -0.02305 0.02732 -0.04832 -0.03288 -0.10273 11 12 13 14 15 O O O O O Eigenvalues -- -0.65123 -0.62080 -0.60789 -0.58429 -0.56428 1 1 C 1S 0.05106 -0.05080 0.01335 0.16358 -0.07247 2 1PX 0.23384 0.05286 -0.19498 0.17231 0.14856 3 1PY -0.17737 -0.12410 -0.21011 -0.13810 -0.10037 4 1PZ -0.03575 -0.04727 0.03945 -0.04031 0.04987 5 2 C 1S 0.02496 0.08700 0.03220 -0.14854 0.04313 6 1PX -0.02888 -0.01481 0.28644 -0.01833 -0.04414 7 1PY -0.24872 -0.16467 -0.03562 0.21909 -0.17740 8 1PZ 0.01094 -0.07066 -0.01034 -0.00072 0.13028 9 3 C 1S 0.06982 0.02562 -0.04104 0.22675 -0.00791 10 1PX -0.21082 -0.04250 -0.10535 -0.10731 0.13276 11 1PY -0.06774 0.08926 0.20471 -0.05885 0.12009 12 1PZ 0.06812 -0.14065 0.10102 -0.01308 0.22301 13 4 C 1S 0.06261 0.06781 -0.08297 -0.18767 0.12922 14 1PX -0.17155 -0.17876 -0.08974 0.11197 0.09760 15 1PY 0.11784 -0.03496 -0.20853 -0.12563 -0.09171 16 1PZ 0.08099 -0.13420 0.06092 -0.04554 0.11867 17 5 C 1S 0.05065 -0.01948 0.09500 0.14794 -0.04058 18 1PX 0.01694 0.07340 0.26812 0.03045 -0.08418 19 1PY 0.26962 0.11085 0.00594 0.27831 -0.05128 20 1PZ 0.02603 -0.07818 -0.01518 -0.00932 0.09143 21 6 C 1S 0.02498 0.05521 -0.04838 -0.17345 0.03483 22 1PX 0.25500 0.17382 -0.19522 -0.05727 0.22787 23 1PY 0.10268 0.16089 0.22266 -0.03883 0.09493 24 1PZ -0.02676 -0.05580 0.05282 -0.00169 0.02988 25 7 H 1S -0.00975 -0.18774 0.13494 -0.08242 0.25370 26 8 H 1S 0.21671 0.05691 -0.01563 0.23992 0.08198 27 9 H 1S 0.17013 0.15145 0.01168 -0.23124 0.14851 28 10 C 1S -0.03379 -0.08134 0.01169 -0.02546 -0.04909 29 1PX 0.26907 -0.06554 -0.08125 0.20717 -0.09114 30 1PY 0.10160 0.12719 0.22953 0.22634 -0.04948 31 1PZ 0.06243 -0.24587 0.18665 -0.06160 0.40705 32 11 C 1S 0.01785 -0.08266 -0.03566 -0.03872 -0.05956 33 1PX 0.19627 0.06648 -0.23765 -0.18924 -0.06400 34 1PY -0.10066 -0.15975 -0.25047 0.23226 0.00915 35 1PZ 0.14660 -0.38911 0.11016 -0.04040 -0.01999 36 12 H 1S 0.19858 0.06697 0.06818 0.27324 -0.06447 37 13 H 1S 0.19024 0.17876 -0.08929 -0.13614 0.18801 38 14 H 1S -0.04489 -0.06771 -0.22572 0.12263 -0.03128 39 15 O 1S -0.00010 -0.05326 -0.10475 -0.00553 0.06904 40 1PX -0.16204 0.40757 0.07295 -0.04770 -0.09308 41 1PY -0.26314 0.11758 -0.06312 0.22397 0.24800 42 1PZ -0.12273 0.03274 0.28476 0.06583 0.04990 43 16 H 1S 0.04273 -0.29306 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0.84946 38 14 H 1S 0.00000 0.00000 0.85001 39 15 O 1S 0.00000 0.00000 0.00000 1.86799 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62811 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PY 1.49829 42 1PZ 0.00000 1.57000 43 16 H 1S 0.00000 0.00000 0.86133 44 17 H 1S 0.00000 0.00000 0.00000 0.80518 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83845 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 0.76747 47 1PY 0.00000 0.75710 48 1PZ 0.00000 0.00000 1.05256 49 1D 0 0.00000 0.00000 0.00000 0.08576 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.06819 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.03090 52 1D+2 0.00000 0.06502 53 1D-2 0.00000 0.00000 0.10488 54 19 O 1S 0.00000 0.00000 0.00000 1.88460 55 1PX 0.00000 0.00000 0.00000 0.00000 1.48345 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 1.69767 57 1PZ 0.00000 1.63676 Gross orbital populations: 1 1 1 C 1S 1.10536 2 1PX 1.02449 3 1PY 1.00354 4 1PZ 0.97904 5 2 C 1S 1.10920 6 1PX 0.98653 7 1PY 1.07096 8 1PZ 1.04200 9 3 C 1S 1.07111 10 1PX 0.92541 11 1PY 0.94890 12 1PZ 0.96175 13 4 C 1S 1.11346 14 1PX 0.97145 15 1PY 0.97394 16 1PZ 1.03594 17 5 C 1S 1.10577 18 1PX 0.96953 19 1PY 1.06413 20 1PZ 0.98714 21 6 C 1S 1.10507 22 1PX 1.05100 23 1PY 0.99090 24 1PZ 1.02113 25 7 H 1S 0.78817 26 8 H 1S 0.85482 27 9 H 1S 0.84681 28 10 C 1S 1.12685 29 1PX 1.10887 30 1PY 1.17650 31 1PZ 1.21202 32 11 C 1S 1.11201 33 1PX 0.88409 34 1PY 1.04471 35 1PZ 0.97316 36 12 H 1S 0.85108 37 13 H 1S 0.84946 38 14 H 1S 0.85001 39 15 O 1S 1.86799 40 1PX 1.62811 41 1PY 1.49829 42 1PZ 1.57000 43 16 H 1S 0.86133 44 17 H 1S 0.80518 45 18 S 1S 1.83845 46 1PX 0.76747 47 1PY 0.75710 48 1PZ 1.05256 49 1D 0 0.08576 50 1D+1 0.06819 51 1D-1 0.03090 52 1D+2 0.06502 53 1D-2 0.10488 54 19 O 1S 1.88460 55 1PX 1.48345 56 1PY 1.69767 57 1PZ 1.63676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112429 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.208682 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907164 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.094781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126559 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168100 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.788168 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854824 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846806 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.624247 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.013976 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849462 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850010 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.564388 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861326 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.805181 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.770347 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.702472 Mulliken charges: 1 1 C -0.112429 2 C -0.208682 3 C 0.092836 4 C -0.094781 5 C -0.126559 6 C -0.168100 7 H 0.211832 8 H 0.145176 9 H 0.153194 10 C -0.624247 11 C -0.013976 12 H 0.148924 13 H 0.150538 14 H 0.149990 15 O -0.564388 16 H 0.138674 17 H 0.194819 18 S 1.229653 19 O -0.702472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032747 2 C -0.055488 3 C 0.092836 4 C -0.094781 5 C 0.022364 6 C -0.017562 10 C -0.217596 11 C 0.274688 15 O -0.564388 18 S 1.229653 19 O -0.702472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8129 Y= -0.7097 Z= -0.6815 Tot= 3.9378 N-N= 3.411366678976D+02 E-N=-6.105200126609D+02 KE=-3.436219741016D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161508 -0.940073 2 O -1.109947 -1.082066 3 O -1.068397 -0.922091 4 O -1.014203 -0.998582 5 O -0.972161 -0.941451 6 O -0.914875 -0.872123 7 O -0.869207 -0.844693 8 O -0.806673 -0.728242 9 O -0.786060 -0.761695 10 O -0.716491 -0.688892 11 O -0.651228 -0.585475 12 O -0.620804 -0.561154 13 O -0.607892 -0.550226 14 O -0.584292 -0.575779 15 O -0.564283 -0.502393 16 O -0.547557 -0.502652 17 O -0.536780 -0.483438 18 O -0.529849 -0.502757 19 O -0.515771 -0.440749 20 O -0.491239 -0.434053 21 O -0.476257 -0.437674 22 O -0.465171 -0.423152 23 O -0.455626 -0.375921 24 O -0.447951 -0.396925 25 O -0.406855 -0.287169 26 O -0.397783 -0.292169 27 O -0.364654 -0.389453 28 O -0.356976 -0.379184 29 O -0.326644 -0.280868 30 V -0.002635 -0.243717 31 V -0.000785 -0.274044 32 V 0.010623 -0.154149 33 V 0.029583 -0.156712 34 V 0.044677 -0.119674 35 V 0.085351 -0.234793 36 V 0.110545 -0.186854 37 V 0.117656 -0.170384 38 V 0.137329 -0.195562 39 V 0.155767 -0.232074 40 V 0.167374 -0.212490 41 V 0.170507 -0.177413 42 V 0.175266 -0.212973 43 V 0.176613 -0.220949 44 V 0.183885 -0.220543 45 V 0.190936 -0.238198 46 V 0.196681 -0.244397 47 V 0.198859 -0.257700 48 V 0.205782 -0.248804 49 V 0.207386 -0.121521 50 V 0.210602 -0.189260 51 V 0.214000 -0.172475 52 V 0.216858 -0.228575 53 V 0.219594 -0.228482 54 V 0.223163 -0.190875 55 V 0.229066 -0.123443 56 V 0.233228 -0.107920 57 V 0.264926 -0.030367 Total kinetic energy from orbitals=-3.436219741016D+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 0.000368471 -0.000437738 0.001019444 2 6 0.007799278 0.000238742 -0.000655776 3 6 0.030385853 0.013032494 -0.019110536 4 6 -0.023169268 0.019967730 0.014155767 5 6 -0.005395845 0.001519642 0.001548510 6 6 -0.000168347 -0.000189342 -0.000470879 7 1 -0.009625165 -0.003866326 0.005718297 8 1 0.000024322 0.000083558 0.000023934 9 1 0.000234876 -0.000000952 -0.000309145 10 6 -0.033472478 -0.006652992 0.014284532 11 6 0.024921924 -0.019060120 -0.013921474 12 1 -0.000190055 -0.000109534 0.000119994 13 1 -0.000140231 0.000014154 -0.000088629 14 1 0.000703359 -0.001389955 0.001102435 15 8 -0.001675517 0.001141951 0.001470268 16 1 0.006766132 -0.005036049 -0.002297540 17 1 0.001676464 0.000470349 -0.001821752 18 16 0.000823044 0.000164124 -0.001279272 19 8 0.000133182 0.000110263 0.000511821 ------------------------------------------------------------------- Cartesian Forces: Max 0.033472478 RMS 0.009799602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040722722 RMS 0.006277879 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00806 0.01076 0.01482 0.01865 0.02076 Eigenvalues --- 0.02091 0.02105 0.02115 0.02116 0.02125 Eigenvalues --- 0.02176 0.04117 0.06481 0.06674 0.06877 Eigenvalues --- 0.07187 0.10403 0.11085 0.11585 0.11668 Eigenvalues --- 0.14879 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19095 0.22000 0.22154 0.22704 0.23184 Eigenvalues --- 0.23774 0.24618 0.25795 0.32388 0.32738 Eigenvalues --- 0.32946 0.33073 0.34875 0.34892 0.34983 Eigenvalues --- 0.35008 0.35790 0.38840 0.39528 0.40325 Eigenvalues --- 0.41560 0.44336 0.45352 0.45854 0.46128 Eigenvalues --- 0.89987 RFO step: Lambda=-1.50154805D-02 EMin= 8.06393340D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04938273 RMS(Int)= 0.00090635 Iteration 2 RMS(Cart)= 0.00097441 RMS(Int)= 0.00034302 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00034302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 -0.00023 0.00000 0.00036 0.00036 2.63843 R2 2.64450 -0.00027 0.00000 -0.00027 -0.00029 2.64420 R3 2.05850 -0.00004 0.00000 -0.00010 -0.00010 2.05840 R4 2.65411 0.00646 0.00000 0.01450 0.01453 2.66864 R5 2.05661 -0.00004 0.00000 -0.00010 -0.00010 2.05651 R6 2.66294 -0.00129 0.00000 -0.00360 -0.00375 2.65919 R7 2.71225 0.04072 0.00000 0.10158 0.10145 2.81370 R8 2.64593 -0.00486 0.00000 -0.01117 -0.01117 2.63476 R9 2.96529 -0.03719 0.00000 -0.14211 -0.14215 2.82313 R10 2.63921 0.00001 0.00000 -0.00054 -0.00057 2.63865 R11 2.05878 -0.00014 0.00000 -0.00039 -0.00039 2.05839 R12 2.05702 -0.00011 0.00000 -0.00031 -0.00031 2.05671 R13 2.10141 0.00711 0.00000 0.02099 0.02099 2.12240 R14 2.08924 -0.00017 0.00000 -0.00050 -0.00050 2.08873 R15 3.48256 -0.00186 0.00000 -0.00487 -0.00495 3.47761 R16 2.09514 -0.00146 0.00000 -0.00426 -0.00426 2.09089 R17 2.70809 -0.00065 0.00000 -0.00078 -0.00053 2.70756 R18 2.09146 -0.00506 0.00000 -0.01470 -0.01470 2.07676 R19 3.17474 -0.00039 0.00000 -0.00191 -0.00173 3.17301 R20 2.76639 0.00024 0.00000 0.00027 0.00027 2.76666 A1 2.09869 -0.00040 0.00000 -0.00002 -0.00004 2.09865 A2 2.09185 0.00028 0.00000 0.00047 0.00048 2.09233 A3 2.09265 0.00012 0.00000 -0.00045 -0.00044 2.09221 A4 2.09761 0.00024 0.00000 0.00322 0.00323 2.10084 A5 2.09095 -0.00041 0.00000 -0.00329 -0.00331 2.08763 A6 2.09461 0.00017 0.00000 0.00003 0.00001 2.09463 A7 2.08426 -0.00340 0.00000 -0.01447 -0.01454 2.06972 A8 2.07026 0.00937 0.00000 0.03415 0.03403 2.10429 A9 2.12745 -0.00588 0.00000 -0.01761 -0.01830 2.10915 A10 2.09510 0.00316 0.00000 0.01435 0.01449 2.10959 A11 2.06309 0.00335 0.00000 0.00368 0.00336 2.06645 A12 2.12488 -0.00652 0.00000 -0.01822 -0.01814 2.10675 A13 2.09698 0.00033 0.00000 -0.00212 -0.00216 2.09483 A14 2.09427 -0.00036 0.00000 -0.00004 -0.00002 2.09425 A15 2.09192 0.00003 0.00000 0.00215 0.00217 2.09409 A16 2.09366 0.00008 0.00000 -0.00089 -0.00095 2.09271 A17 2.09493 0.00002 0.00000 0.00077 0.00080 2.09573 A18 2.09459 -0.00009 0.00000 0.00013 0.00016 2.09474 A19 1.81575 0.00907 0.00000 0.09036 0.09070 1.90644 A20 2.02938 -0.00008 0.00000 -0.02767 -0.02858 2.00080 A21 2.00201 -0.00624 0.00000 -0.02534 -0.02611 1.97590 A22 1.82643 -0.00191 0.00000 -0.00907 -0.00890 1.81753 A23 1.90115 -0.00264 0.00000 -0.01269 -0.01290 1.88825 A24 1.87681 0.00210 0.00000 -0.01015 -0.01124 1.86557 A25 1.94642 -0.00248 0.00000 -0.00039 -0.00136 1.94506 A26 1.83778 0.00961 0.00000 0.04359 0.04334 1.88112 A27 2.04939 -0.00784 0.00000 -0.06609 -0.06619 1.98320 A28 1.79460 -0.00125 0.00000 0.01406 0.01370 1.80830 A29 1.90251 0.00327 0.00000 0.01151 0.01062 1.91314 A30 1.91479 -0.00029 0.00000 0.00909 0.00997 1.92476 A31 2.09325 0.00220 0.00000 -0.00133 -0.00081 2.09244 A32 1.77288 -0.00151 0.00000 -0.00952 -0.00951 1.76337 A33 1.80568 -0.00430 0.00000 -0.00637 -0.00656 1.79912 A34 1.91551 0.00258 0.00000 0.00159 0.00149 1.91699 D1 -0.00297 -0.00011 0.00000 -0.00382 -0.00374 -0.00671 D2 -3.13814 0.00005 0.00000 0.00380 0.00405 -3.13409 D3 3.13811 0.00002 0.00000 -0.00137 -0.00142 3.13669 D4 0.00294 0.00018 0.00000 0.00624 0.00637 0.00931 D5 -0.00742 0.00034 0.00000 0.00691 0.00679 -0.00062 D6 3.13959 0.00017 0.00000 0.00416 0.00410 -3.13950 D7 3.13468 0.00021 0.00000 0.00447 0.00448 3.13916 D8 -0.00150 0.00004 0.00000 0.00172 0.00178 0.00029 D9 0.01072 -0.00030 0.00000 -0.00227 -0.00213 0.00860 D10 3.10040 0.00134 0.00000 0.04138 0.04199 -3.14080 D11 -3.13730 -0.00047 0.00000 -0.00992 -0.00996 3.13592 D12 -0.04763 0.00117 0.00000 0.03374 0.03415 -0.01347 D13 -0.00819 0.00046 0.00000 0.00516 0.00489 -0.00330 D14 3.11791 -0.00003 0.00000 -0.00923 -0.00986 3.10804 D15 -3.09610 -0.00170 0.00000 -0.04157 -0.04097 -3.13707 D16 0.02999 -0.00220 0.00000 -0.05596 -0.05572 -0.02572 D17 1.76372 0.00118 0.00000 -0.01861 -0.01905 1.74467 D18 -0.23401 -0.00240 0.00000 -0.05299 -0.05281 -0.28682 D19 -2.44452 0.00059 0.00000 0.01211 0.01118 -2.43334 D20 -1.43114 0.00295 0.00000 0.02633 0.02623 -1.40490 D21 2.85432 -0.00062 0.00000 -0.00805 -0.00753 2.84679 D22 0.64380 0.00236 0.00000 0.05705 0.05647 0.70027 D23 -0.00211 -0.00022 0.00000 -0.00201 -0.00182 -0.00393 D24 3.13593 -0.00021 0.00000 -0.00487 -0.00485 3.13108 D25 -3.12764 0.00020 0.00000 0.01268 0.01307 -3.11457 D26 0.01040 0.00021 0.00000 0.00982 0.01003 0.02043 D27 -2.85581 -0.00192 0.00000 -0.01832 -0.01804 -2.87385 D28 -0.92190 0.00059 0.00000 0.02077 0.02100 -0.90089 D29 1.21435 0.00266 0.00000 0.02379 0.02315 1.23750 D30 0.27000 -0.00233 0.00000 -0.03266 -0.03246 0.23754 D31 2.20392 0.00018 0.00000 0.00644 0.00658 2.21050 D32 -1.94301 0.00225 0.00000 0.00945 0.00873 -1.93429 D33 0.00994 -0.00016 0.00000 -0.00397 -0.00401 0.00593 D34 -3.13707 0.00001 0.00000 -0.00122 -0.00132 -3.13838 D35 -3.12811 -0.00017 0.00000 -0.00111 -0.00097 -3.12908 D36 0.00807 0.00000 0.00000 0.00164 0.00172 0.00980 D37 -0.41381 -0.00069 0.00000 -0.02566 -0.02542 -0.43923 D38 -2.40018 -0.00152 0.00000 -0.02193 -0.02163 -2.42180 D39 1.61256 0.00513 0.00000 0.06391 0.06367 1.67623 D40 -0.37380 0.00429 0.00000 0.06764 0.06746 -0.30634 D41 -2.70063 0.00267 0.00000 0.04203 0.04180 -2.65884 D42 1.59619 0.00184 0.00000 0.04576 0.04559 1.64178 D43 1.12792 0.00217 0.00000 0.00431 0.00435 1.13227 D44 -3.11512 0.00267 0.00000 0.02699 0.02729 -3.08783 D45 -1.09282 0.00565 0.00000 0.05119 0.05115 -1.04167 D46 -0.49061 0.00871 0.00000 0.03920 0.03957 -0.45104 D47 1.41223 0.00410 0.00000 0.02835 0.02851 1.44073 Item Value Threshold Converged? Maximum Force 0.040723 0.000450 NO RMS Force 0.006278 0.000300 NO Maximum Displacement 0.220643 0.001800 NO RMS Displacement 0.049483 0.001200 NO Predicted change in Energy=-8.154870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012201 -1.030176 -0.164225 2 6 0 1.728915 -1.547308 0.023169 3 6 0 0.632647 -0.680699 0.226755 4 6 0 0.862521 0.707579 0.225503 5 6 0 2.144531 1.220256 0.031707 6 6 0 3.222137 0.353232 -0.159917 7 1 0 -0.978848 -1.226369 1.524961 8 1 0 3.852820 -1.706048 -0.316022 9 1 0 1.578445 -2.625114 0.024946 10 6 0 -0.737577 -1.227446 0.428058 11 6 0 -0.306629 1.621527 0.397663 12 1 0 2.304622 2.297652 0.023642 13 1 0 4.223326 0.753444 -0.308203 14 1 0 -0.053899 2.659966 0.111306 15 8 0 -1.303685 1.241346 -0.558474 16 1 0 -0.728337 1.610915 1.412451 17 1 0 -0.861440 -2.283283 0.125438 18 16 0 -2.038620 -0.264248 -0.447228 19 8 0 -3.127792 -0.214420 0.529843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.436653 1.412183 0.000000 4 C 2.791560 2.424066 1.407182 0.000000 5 C 2.419853 2.798611 2.436692 1.394254 0.000000 6 C 1.399253 2.423898 2.814957 2.417001 1.396311 7 H 4.338239 3.112935 2.140096 2.969746 4.239255 8 H 1.089258 2.156669 3.422785 3.880816 3.406233 9 H 2.152967 1.088260 2.171638 3.414618 3.886820 10 C 3.801388 2.519887 1.488948 2.519061 3.801958 11 C 4.285076 3.784864 2.492327 1.493938 2.510603 12 H 3.407405 3.887822 3.421599 2.156093 1.089255 13 H 2.160753 3.409598 3.903322 3.403227 2.157508 14 H 4.805626 4.570268 3.412436 2.159787 2.629105 15 O 4.893069 4.160717 2.839054 2.364736 3.498422 16 H 4.842819 4.235867 2.917130 2.180755 3.211299 17 H 4.081577 2.694820 2.193361 3.453594 4.617297 18 S 5.116399 4.007723 2.786280 3.132673 4.464514 19 O 6.232713 5.061711 3.801339 4.106739 5.486696 6 7 8 9 10 6 C 0.000000 7 H 4.793978 0.000000 8 H 2.159343 5.192718 0.000000 9 H 3.406822 3.278152 2.476635 0.000000 10 C 4.303904 1.123125 4.674875 2.734947 0.000000 11 C 3.790996 3.135792 5.374301 4.661157 2.881542 12 H 2.157846 5.045183 4.306031 4.976039 4.673847 13 H 1.088366 5.860270 2.487255 4.303608 5.392269 14 H 4.015843 4.237635 5.874277 5.532095 3.959763 15 O 4.629326 3.245895 5.944363 4.857630 2.718209 16 H 4.434000 2.850543 5.914124 5.019000 3.004232 17 H 4.869110 1.757701 4.769940 2.465763 1.105311 18 S 5.304658 2.436868 6.066718 4.345090 1.840269 19 O 6.412456 2.575317 7.188142 5.311783 2.598021 11 12 13 14 15 11 C 0.000000 12 H 2.723173 0.000000 13 H 4.666080 2.485181 0.000000 14 H 1.106449 2.387798 4.701645 0.000000 15 O 1.432780 3.804540 5.554146 2.005755 0.000000 16 H 1.098974 3.405766 5.311768 1.802319 2.086180 17 H 3.953411 5.569495 5.938400 5.008795 3.617502 18 S 2.696253 5.064465 6.345628 3.578003 1.679082 19 O 3.368551 6.006486 7.461771 4.229195 2.575084 16 17 18 19 16 H 0.000000 17 H 4.103522 0.000000 18 S 2.948132 2.406284 0.000000 19 O 3.141374 3.095172 1.464052 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990744 -0.937119 -0.172044 2 6 0 1.721408 -1.496713 -0.013915 3 6 0 0.597744 -0.668650 0.200452 4 6 0 0.786308 0.725284 0.239881 5 6 0 2.054571 1.280566 0.075217 6 6 0 3.159463 0.451208 -0.127425 7 1 0 -1.010898 -1.297165 1.464275 8 1 0 3.852659 -1.583544 -0.332421 9 1 0 1.602987 -2.578109 -0.043394 10 6 0 -0.757759 -1.260773 0.370655 11 6 0 -0.411264 1.599377 0.423279 12 1 0 2.182688 2.362010 0.098511 13 1 0 4.149888 0.884609 -0.252966 14 1 0 -0.186364 2.652324 0.168423 15 8 0 -1.386114 1.216703 -0.554517 16 1 0 -0.843508 1.548280 1.432386 17 1 0 -0.846920 -2.311005 0.037827 18 16 0 -2.077202 -0.312332 -0.493127 19 8 0 -3.177959 -0.321599 0.472117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4310336 0.6902319 0.5693471 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 341.3414064815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002379 0.000092 0.004746 Ang= -0.61 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) = -0.781481958120E-01 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 0.9977 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 -0.001309021 -0.000307140 0.000233574 2 6 -0.004532575 0.002526909 0.001551001 3 6 0.003026322 -0.009533564 -0.004861714 4 6 -0.002918667 -0.005938735 0.004290382 5 6 0.006178211 0.000496432 -0.000974738 6 6 0.000723317 0.000426124 0.000112811 7 1 0.000915388 -0.000337590 -0.004090519 8 1 -0.000076519 -0.000068016 0.000035718 9 1 -0.000533062 0.000334135 -0.000309192 10 6 0.002120694 0.002304078 0.006860992 11 6 -0.000911440 0.002747385 -0.004332429 12 1 0.000471449 0.000257575 0.000077892 13 1 0.000076271 -0.000045337 -0.000039179 14 1 -0.003055812 0.002948477 -0.000179014 15 8 -0.003294760 0.002169478 -0.001100558 16 1 -0.001421469 -0.000150178 0.002790889 17 1 0.003454833 0.000863256 -0.000493301 18 16 0.001821570 0.001196048 0.000147909 19 8 -0.000734730 0.000110662 0.000279476 ------------------------------------------------------------------- Cartesian Forces: Max 0.009533564 RMS 0.002723111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009484098 RMS 0.001965558 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.58D-03 DEPred=-8.15D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9065D-01 Trust test= 8.07D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00816 0.01080 0.01478 0.01858 0.02075 Eigenvalues --- 0.02091 0.02105 0.02115 0.02117 0.02125 Eigenvalues --- 0.02184 0.04164 0.06491 0.06839 0.06952 Eigenvalues --- 0.07246 0.10426 0.10879 0.11355 0.11840 Eigenvalues --- 0.14704 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.18614 0.21999 0.22195 0.22742 0.23201 Eigenvalues --- 0.23847 0.24663 0.28831 0.32590 0.32779 Eigenvalues --- 0.33061 0.33309 0.34875 0.34892 0.34983 Eigenvalues --- 0.35007 0.35956 0.38954 0.39654 0.40414 Eigenvalues --- 0.44009 0.44576 0.45381 0.46121 0.48451 Eigenvalues --- 0.89990 RFO step: Lambda=-1.25709862D-03 EMin= 8.16113222D-03 Quartic linear search produced a step of -0.11723. Iteration 1 RMS(Cart)= 0.02203883 RMS(Int)= 0.00022305 Iteration 2 RMS(Cart)= 0.00027111 RMS(Int)= 0.00009555 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63843 -0.00075 -0.00004 -0.00217 -0.00221 2.63622 R2 2.64420 0.00054 0.00003 0.00066 0.00069 2.64489 R3 2.05840 -0.00002 0.00001 -0.00007 -0.00006 2.05834 R4 2.66864 -0.00659 -0.00170 -0.01073 -0.01242 2.65622 R5 2.05651 -0.00026 0.00001 -0.00066 -0.00065 2.05586 R6 2.65919 0.00159 0.00044 0.00283 0.00327 2.66246 R7 2.81370 -0.00654 -0.01189 0.00336 -0.00851 2.80520 R8 2.63476 0.00668 0.00131 0.01164 0.01295 2.64770 R9 2.82313 0.00948 0.01666 0.00702 0.02364 2.84678 R10 2.63865 0.00021 0.00007 0.00080 0.00085 2.63950 R11 2.05839 0.00032 0.00005 0.00074 0.00079 2.05918 R12 2.05671 0.00006 0.00004 0.00009 0.00013 2.05684 R13 2.12240 -0.00419 -0.00246 -0.00743 -0.00989 2.11251 R14 2.08873 -0.00108 0.00006 -0.00295 -0.00289 2.08584 R15 3.47761 0.00172 0.00058 0.00370 0.00437 3.48197 R16 2.09089 0.00212 0.00050 0.00487 0.00537 2.09626 R17 2.70756 0.00062 0.00006 0.00202 0.00200 2.70956 R18 2.07676 0.00312 0.00172 0.00557 0.00730 2.08406 R19 3.17301 -0.00047 0.00020 -0.00101 -0.00080 3.17220 R20 2.76666 0.00074 -0.00003 0.00077 0.00074 2.76739 A1 2.09865 0.00069 0.00000 0.00084 0.00084 2.09949 A2 2.09233 -0.00045 -0.00006 -0.00091 -0.00096 2.09136 A3 2.09221 -0.00024 0.00005 0.00007 0.00012 2.09233 A4 2.10084 0.00041 -0.00038 -0.00003 -0.00038 2.10046 A5 2.08763 0.00032 0.00039 0.00256 0.00294 2.09058 A6 2.09463 -0.00073 0.00000 -0.00257 -0.00258 2.09205 A7 2.06972 0.00311 0.00170 0.00793 0.00958 2.07930 A8 2.10429 -0.00169 -0.00399 0.00005 -0.00402 2.10027 A9 2.10915 -0.00141 0.00215 -0.00771 -0.00585 2.10330 A10 2.10959 -0.00339 -0.00170 -0.00919 -0.01083 2.09876 A11 2.06645 0.00060 -0.00039 0.00615 0.00551 2.07196 A12 2.10675 0.00278 0.00213 0.00252 0.00470 2.11145 A13 2.09483 -0.00051 0.00025 0.00090 0.00114 2.09596 A14 2.09425 0.00068 0.00000 0.00165 0.00166 2.09591 A15 2.09409 -0.00017 -0.00025 -0.00255 -0.00279 2.09130 A16 2.09271 -0.00030 0.00011 -0.00047 -0.00038 2.09233 A17 2.09573 0.00008 -0.00009 -0.00012 -0.00020 2.09553 A18 2.09474 0.00023 -0.00002 0.00058 0.00057 2.09531 A19 1.90644 0.00028 -0.01063 0.02691 0.01621 1.92265 A20 2.00080 -0.00374 0.00335 -0.03671 -0.03318 1.96763 A21 1.97590 0.00174 0.00306 -0.00326 -0.00028 1.97562 A22 1.81753 0.00064 0.00104 0.00355 0.00464 1.82217 A23 1.88825 -0.00067 0.00151 0.00486 0.00634 1.89459 A24 1.86557 0.00176 0.00132 0.00668 0.00790 1.87347 A25 1.94506 0.00450 0.00016 0.03121 0.03151 1.97657 A26 1.88112 0.00050 -0.00508 0.01965 0.01432 1.89544 A27 1.98320 -0.00144 0.00776 -0.02397 -0.01613 1.96707 A28 1.80830 -0.00219 -0.00161 -0.00887 -0.01074 1.79756 A29 1.91314 -0.00108 -0.00125 -0.00589 -0.00703 1.90611 A30 1.92476 -0.00035 -0.00117 -0.01055 -0.01180 1.91296 A31 2.09244 -0.00304 0.00010 -0.00755 -0.00759 2.08486 A32 1.76337 0.00253 0.00111 0.00862 0.00978 1.77315 A33 1.79912 -0.00013 0.00077 0.00148 0.00226 1.80138 A34 1.91699 -0.00043 -0.00017 0.00058 0.00043 1.91742 D1 -0.00671 0.00004 0.00044 0.00012 0.00058 -0.00613 D2 -3.13409 0.00015 -0.00048 0.00241 0.00193 -3.13216 D3 3.13669 -0.00008 0.00017 -0.00132 -0.00112 3.13557 D4 0.00931 0.00004 -0.00075 0.00098 0.00022 0.00954 D5 -0.00062 -0.00019 -0.00080 -0.00213 -0.00290 -0.00353 D6 -3.13950 -0.00004 -0.00048 0.00107 0.00058 -3.13892 D7 3.13916 -0.00007 -0.00052 -0.00070 -0.00120 3.13796 D8 0.00029 0.00008 -0.00021 0.00250 0.00228 0.00257 D9 0.00860 0.00019 0.00025 0.00055 0.00071 0.00931 D10 -3.14080 0.00092 -0.00492 0.04027 0.03535 -3.10545 D11 3.13592 0.00008 0.00117 -0.00171 -0.00059 3.13533 D12 -0.01347 0.00081 -0.00400 0.03801 0.03404 0.02057 D13 -0.00330 -0.00026 -0.00057 0.00084 0.00034 -0.00296 D14 3.10804 -0.00063 0.00116 -0.01861 -0.01725 3.09079 D15 -3.13707 -0.00099 0.00480 -0.03904 -0.03436 3.11176 D16 -0.02572 -0.00137 0.00653 -0.05848 -0.05195 -0.07768 D17 1.74467 -0.00124 0.00223 -0.03082 -0.02849 1.71618 D18 -0.28682 0.00007 0.00619 -0.03108 -0.02466 -0.31148 D19 -2.43334 -0.00074 -0.00131 -0.00781 -0.00892 -2.44226 D20 -1.40490 -0.00046 -0.00308 0.00988 0.00669 -1.39821 D21 2.84679 0.00084 0.00088 0.00962 0.01052 2.85731 D22 0.70027 0.00003 -0.00662 0.03289 0.02626 0.72653 D23 -0.00393 0.00011 0.00021 -0.00287 -0.00268 -0.00661 D24 3.13108 0.00003 0.00057 -0.00250 -0.00192 3.12916 D25 -3.11457 0.00053 -0.00153 0.01697 0.01531 -3.09926 D26 0.02043 0.00045 -0.00118 0.01734 0.01607 0.03651 D27 -2.87385 0.00054 0.00211 0.02710 0.02906 -2.84480 D28 -0.90089 0.00053 -0.00246 0.04368 0.04143 -0.85946 D29 1.23750 -0.00050 -0.00271 0.02863 0.02604 1.26354 D30 0.23754 0.00006 0.00381 0.00747 0.01105 0.24859 D31 2.21050 0.00005 -0.00077 0.02406 0.02342 2.23393 D32 -1.93429 -0.00098 -0.00102 0.00901 0.00803 -1.92625 D33 0.00593 0.00011 0.00047 0.00350 0.00394 0.00987 D34 -3.13838 -0.00004 0.00015 0.00030 0.00046 -3.13792 D35 -3.12908 0.00018 0.00011 0.00311 0.00317 -3.12591 D36 0.00980 0.00004 -0.00020 -0.00009 -0.00032 0.00948 D37 -0.43923 -0.00086 0.00298 -0.00668 -0.00366 -0.44289 D38 -2.42180 -0.00121 0.00254 -0.01068 -0.00820 -2.43001 D39 1.67623 0.00014 -0.00746 0.02866 0.02128 1.69751 D40 -0.30634 -0.00021 -0.00791 0.02465 0.01674 -0.28960 D41 -2.65884 0.00140 -0.00490 0.03811 0.03338 -2.62545 D42 1.64178 0.00105 -0.00534 0.03411 0.02884 1.67062 D43 1.13227 -0.00260 -0.00051 -0.02133 -0.02193 1.11034 D44 -3.08783 0.00167 -0.00320 0.01868 0.01526 -3.07257 D45 -1.04167 -0.00092 -0.00600 0.00216 -0.00377 -1.04544 D46 -0.45104 -0.00007 -0.00464 0.00582 0.00110 -0.44993 D47 1.44073 0.00078 -0.00334 0.01149 0.00815 1.44888 Item Value Threshold Converged? Maximum Force 0.009484 0.000450 NO RMS Force 0.001966 0.000300 NO Maximum Displacement 0.079419 0.001800 NO RMS Displacement 0.022012 0.001200 NO Predicted change in Energy=-7.523727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009269 -1.037452 -0.164778 2 6 0 1.722205 -1.547500 0.006729 3 6 0 0.635350 -0.679355 0.208766 4 6 0 0.861785 0.711158 0.224287 5 6 0 2.155613 1.217666 0.043864 6 6 0 3.229469 0.344587 -0.144590 7 1 0 -0.957168 -1.239257 1.530692 8 1 0 3.846187 -1.718169 -0.315130 9 1 0 1.561815 -2.623494 -0.001619 10 6 0 -0.726708 -1.223710 0.436924 11 6 0 -0.318523 1.635028 0.375052 12 1 0 2.325955 2.293941 0.044765 13 1 0 4.234826 0.738617 -0.281275 14 1 0 -0.095926 2.681321 0.081365 15 8 0 -1.328226 1.244214 -0.564974 16 1 0 -0.738752 1.625871 1.394643 17 1 0 -0.823695 -2.276831 0.120919 18 16 0 -2.044296 -0.267705 -0.426278 19 8 0 -3.123842 -0.218125 0.562010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395026 0.000000 3 C 2.429663 1.405613 0.000000 4 C 2.796551 2.426765 1.408914 0.000000 5 C 2.420293 2.799172 2.436613 1.401105 0.000000 6 C 1.399617 2.423785 2.811187 2.424124 1.396764 7 H 4.318329 3.097824 2.144083 2.969748 4.235155 8 H 1.089225 2.154999 3.415125 3.885776 3.406764 9 H 2.153433 1.087915 2.163857 3.414817 3.887052 10 C 3.788703 2.507406 1.484447 2.512417 3.797709 11 C 4.302065 3.798514 2.508763 1.506450 2.530854 12 H 3.407199 3.888782 3.424256 2.163614 1.089672 13 H 2.161014 3.409185 3.899617 3.410829 2.158317 14 H 4.850989 4.603704 3.441676 2.195262 2.685725 15 O 4.917318 4.174402 2.855594 2.388143 3.536739 16 H 4.855178 4.248870 2.934029 2.183610 3.220029 17 H 4.038477 2.650768 2.165285 3.432143 4.592791 18 S 5.118536 4.001487 2.784464 3.134759 4.479576 19 O 6.230134 5.055665 3.803819 4.106440 5.495691 6 7 8 9 10 6 C 0.000000 7 H 4.779442 0.000000 8 H 2.159719 5.168040 0.000000 9 H 3.407494 3.257202 2.477147 0.000000 10 C 4.295237 1.117891 4.660628 2.718282 0.000000 11 C 3.810973 3.163050 5.391204 4.670391 2.888395 12 H 2.156890 5.046817 4.305538 4.976668 4.674014 13 H 1.088432 5.843972 2.487566 4.304299 5.383620 14 H 4.070581 4.267694 5.920555 5.558421 3.971596 15 O 4.664616 3.270646 5.967636 4.860953 2.730617 16 H 4.444964 2.876660 5.926853 5.029837 3.006240 17 H 4.834302 1.755516 4.723351 2.413680 1.103780 18 S 5.316658 2.440388 6.067453 4.328292 1.842580 19 O 6.417203 2.583705 7.183370 5.297061 2.602517 11 12 13 14 15 11 C 0.000000 12 H 2.745272 0.000000 13 H 4.686929 2.483772 0.000000 14 H 1.109292 2.452938 4.760359 0.000000 15 O 1.433836 3.850551 5.593180 2.000399 0.000000 16 H 1.102835 3.414809 5.322819 1.803302 2.081644 17 H 3.952521 5.551401 5.902824 5.011435 3.622534 18 S 2.690876 5.087534 6.360903 3.570798 1.678657 19 O 3.367335 6.023147 7.468366 4.219726 2.575415 16 17 18 19 16 H 0.000000 17 H 4.106175 0.000000 18 S 2.933569 2.413686 0.000000 19 O 3.127660 3.118254 1.464442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992818 -0.936516 -0.170226 2 6 0 1.720640 -1.491859 -0.031459 3 6 0 0.603831 -0.664772 0.179287 4 6 0 0.785214 0.731226 0.236984 5 6 0 2.064385 1.283500 0.089304 6 6 0 3.168180 0.450685 -0.108189 7 1 0 -0.987392 -1.312361 1.462147 8 1 0 3.853124 -1.585754 -0.327628 9 1 0 1.595053 -2.571731 -0.072235 10 6 0 -0.742950 -1.258384 0.372644 11 6 0 -0.426096 1.612478 0.396711 12 1 0 2.200008 2.364181 0.122786 13 1 0 4.162086 0.880177 -0.219420 14 1 0 -0.233348 2.673246 0.135657 15 8 0 -1.410055 1.216698 -0.568208 16 1 0 -0.859407 1.560969 1.409545 17 1 0 -0.801794 -2.304636 0.025909 18 16 0 -2.078935 -0.320534 -0.482154 19 8 0 -3.172633 -0.333409 0.491628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4248022 0.6885552 0.5675245 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 341.0545062718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000576 -0.000373 -0.001331 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788979582312E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9977 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 0.000476868 0.000228243 -0.000204014 2 6 -0.000874741 -0.000145755 0.000719307 3 6 0.000075792 -0.000166517 0.000235131 4 6 -0.002303988 0.001484960 -0.000147361 5 6 -0.000390581 -0.000746219 -0.000044471 6 6 -0.000512838 0.000307750 0.000152269 7 1 0.000789722 0.000329704 -0.002350105 8 1 0.000091350 -0.000019051 -0.000036398 9 1 -0.000008876 -0.000292264 -0.000383512 10 6 0.000075713 0.001075908 0.002497197 11 6 0.002441432 -0.001144162 -0.002266363 12 1 -0.000206211 -0.000210792 0.000193692 13 1 -0.000029248 -0.000016615 0.000104350 14 1 -0.000225235 -0.000497224 0.000049897 15 8 0.000191186 0.000608768 0.000196026 16 1 -0.000260312 0.000189129 0.001743475 17 1 0.000297324 -0.000666653 -0.000477205 18 16 0.000440218 -0.000535289 -0.000200338 19 8 -0.000067574 0.000216078 0.000218424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497197 RMS 0.000858909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002488376 RMS 0.000493582 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.50D-04 DEPred=-7.52D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4440D-01 Trust test= 9.97D-01 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00786 0.01049 0.01489 0.01866 0.02049 Eigenvalues --- 0.02094 0.02103 0.02115 0.02118 0.02125 Eigenvalues --- 0.02189 0.04157 0.06364 0.06774 0.06907 Eigenvalues --- 0.07221 0.10222 0.10742 0.11376 0.11945 Eigenvalues --- 0.14824 0.15997 0.16000 0.16000 0.16031 Eigenvalues --- 0.18289 0.21999 0.22231 0.22771 0.23174 Eigenvalues --- 0.23428 0.24606 0.30516 0.32128 0.32854 Eigenvalues --- 0.32919 0.33605 0.34889 0.34899 0.34984 Eigenvalues --- 0.35038 0.35982 0.38962 0.40260 0.40555 Eigenvalues --- 0.44277 0.44578 0.45335 0.46114 0.49683 Eigenvalues --- 0.89971 RFO step: Lambda=-1.15671080D-04 EMin= 7.85892161D-03 Quartic linear search produced a step of 0.01610. Iteration 1 RMS(Cart)= 0.00861819 RMS(Int)= 0.00003295 Iteration 2 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 0.00039 -0.00004 0.00082 0.00078 2.63700 R2 2.64489 -0.00008 0.00001 -0.00013 -0.00012 2.64478 R3 2.05834 0.00009 0.00000 0.00025 0.00025 2.05859 R4 2.65622 -0.00028 -0.00020 -0.00135 -0.00155 2.65468 R5 2.05586 0.00029 -0.00001 0.00081 0.00080 2.05666 R6 2.66246 -0.00035 0.00005 -0.00070 -0.00065 2.66181 R7 2.80520 -0.00154 -0.00014 -0.00371 -0.00385 2.80135 R8 2.64770 -0.00110 0.00021 -0.00170 -0.00149 2.64621 R9 2.84678 -0.00249 0.00038 -0.00932 -0.00895 2.83783 R10 2.63950 -0.00047 0.00001 -0.00111 -0.00109 2.63841 R11 2.05918 -0.00024 0.00001 -0.00065 -0.00064 2.05854 R12 2.05684 -0.00005 0.00000 -0.00013 -0.00013 2.05671 R13 2.11251 -0.00247 -0.00016 -0.00839 -0.00855 2.10396 R14 2.08584 0.00075 -0.00005 0.00209 0.00204 2.08788 R15 3.48197 -0.00025 0.00007 -0.00094 -0.00087 3.48110 R16 2.09626 -0.00053 0.00009 -0.00127 -0.00119 2.09507 R17 2.70956 -0.00043 0.00003 -0.00074 -0.00071 2.70885 R18 2.08406 0.00171 0.00012 0.00576 0.00587 2.08993 R19 3.17220 0.00013 -0.00001 0.00038 0.00037 3.17257 R20 2.76739 0.00020 0.00001 0.00029 0.00031 2.76770 A1 2.09949 -0.00031 0.00001 -0.00096 -0.00095 2.09854 A2 2.09136 0.00020 -0.00002 0.00073 0.00072 2.09208 A3 2.09233 0.00011 0.00000 0.00023 0.00023 2.09256 A4 2.10046 -0.00043 -0.00001 -0.00135 -0.00137 2.09909 A5 2.09058 0.00012 0.00005 0.00030 0.00035 2.09092 A6 2.09205 0.00031 -0.00004 0.00114 0.00109 2.09314 A7 2.07930 0.00059 0.00015 0.00293 0.00307 2.08238 A8 2.10027 -0.00016 -0.00006 -0.00133 -0.00140 2.09887 A9 2.10330 -0.00042 -0.00009 -0.00168 -0.00179 2.10151 A10 2.09876 -0.00036 -0.00017 -0.00258 -0.00276 2.09600 A11 2.07196 0.00086 0.00009 0.00502 0.00510 2.07706 A12 2.11145 -0.00049 0.00008 -0.00214 -0.00206 2.10939 A13 2.09596 0.00037 0.00002 0.00145 0.00146 2.09743 A14 2.09591 -0.00039 0.00003 -0.00186 -0.00183 2.09408 A15 2.09130 0.00002 -0.00004 0.00043 0.00038 2.09168 A16 2.09233 0.00014 -0.00001 0.00048 0.00047 2.09280 A17 2.09553 -0.00006 0.00000 -0.00024 -0.00024 2.09528 A18 2.09531 -0.00007 0.00001 -0.00024 -0.00023 2.09508 A19 1.92265 -0.00033 0.00026 -0.00122 -0.00096 1.92169 A20 1.96763 -0.00021 -0.00053 -0.00549 -0.00603 1.96160 A21 1.97562 0.00004 0.00000 0.00039 0.00038 1.97599 A22 1.82217 0.00025 0.00007 0.00370 0.00377 1.82594 A23 1.89459 0.00013 0.00010 0.00068 0.00078 1.89537 A24 1.87347 0.00015 0.00013 0.00243 0.00255 1.87602 A25 1.97657 0.00020 0.00051 0.00207 0.00258 1.97915 A26 1.89544 -0.00001 0.00023 0.00281 0.00302 1.89846 A27 1.96707 -0.00031 -0.00026 -0.00322 -0.00348 1.96359 A28 1.79756 -0.00018 -0.00017 -0.00322 -0.00340 1.79416 A29 1.90611 -0.00006 -0.00011 -0.00190 -0.00201 1.90409 A30 1.91296 0.00040 -0.00019 0.00372 0.00354 1.91649 A31 2.08486 -0.00034 -0.00012 -0.00054 -0.00067 2.08418 A32 1.77315 -0.00008 0.00016 0.00120 0.00135 1.77450 A33 1.80138 0.00000 0.00004 -0.00049 -0.00045 1.80093 A34 1.91742 -0.00014 0.00001 -0.00256 -0.00256 1.91486 D1 -0.00613 0.00008 0.00001 0.00357 0.00358 -0.00255 D2 -3.13216 -0.00009 0.00003 -0.00307 -0.00303 -3.13519 D3 3.13557 0.00003 -0.00002 0.00059 0.00057 3.13614 D4 0.00954 -0.00013 0.00000 -0.00604 -0.00604 0.00350 D5 -0.00353 -0.00012 -0.00005 -0.00715 -0.00720 -0.01073 D6 -3.13892 -0.00012 0.00001 -0.00611 -0.00610 3.13816 D7 3.13796 -0.00007 -0.00002 -0.00417 -0.00419 3.13377 D8 0.00257 -0.00007 0.00004 -0.00313 -0.00310 -0.00052 D9 0.00931 0.00004 0.00001 0.00448 0.00450 0.01381 D10 -3.10545 0.00007 0.00057 0.00834 0.00892 -3.09653 D11 3.13533 0.00021 -0.00001 0.01112 0.01111 -3.13675 D12 0.02057 0.00023 0.00055 0.01497 0.01553 0.03610 D13 -0.00296 -0.00012 0.00001 -0.00898 -0.00897 -0.01193 D14 3.09079 0.00001 -0.00028 -0.00171 -0.00198 3.08881 D15 3.11176 -0.00013 -0.00055 -0.01284 -0.01339 3.09836 D16 -0.07768 -0.00001 -0.00084 -0.00557 -0.00640 -0.08408 D17 1.71618 0.00002 -0.00046 -0.00458 -0.00503 1.71115 D18 -0.31148 0.00004 -0.00040 -0.00502 -0.00541 -0.31689 D19 -2.44226 -0.00003 -0.00014 -0.00432 -0.00446 -2.44672 D20 -1.39821 0.00002 0.00011 -0.00074 -0.00064 -1.39884 D21 2.85731 0.00005 0.00017 -0.00118 -0.00102 2.85629 D22 0.72653 -0.00002 0.00042 -0.00048 -0.00007 0.72646 D23 -0.00661 0.00006 -0.00004 0.00545 0.00540 -0.00121 D24 3.12916 0.00017 -0.00003 0.00953 0.00948 3.13864 D25 -3.09926 -0.00010 0.00025 -0.00218 -0.00192 -3.10119 D26 0.03651 0.00001 0.00026 0.00189 0.00216 0.03867 D27 -2.84480 -0.00003 0.00047 0.00857 0.00904 -2.83576 D28 -0.85946 -0.00015 0.00067 0.00752 0.00819 -0.85127 D29 1.26354 0.00014 0.00042 0.01209 0.01250 1.27604 D30 0.24859 0.00010 0.00018 0.01589 0.01607 0.26466 D31 2.23393 -0.00002 0.00038 0.01484 0.01522 2.24915 D32 -1.92625 0.00027 0.00013 0.01941 0.01953 -1.90672 D33 0.00987 0.00005 0.00006 0.00265 0.00271 0.01258 D34 -3.13792 0.00005 0.00001 0.00161 0.00161 -3.13631 D35 -3.12591 -0.00005 0.00005 -0.00141 -0.00136 -3.12727 D36 0.00948 -0.00006 -0.00001 -0.00245 -0.00246 0.00702 D37 -0.44289 0.00005 -0.00006 0.00290 0.00284 -0.44006 D38 -2.43001 0.00023 -0.00013 0.00541 0.00527 -2.42473 D39 1.69751 -0.00024 0.00034 0.00209 0.00243 1.69994 D40 -0.28960 -0.00007 0.00027 0.00460 0.00487 -0.28474 D41 -2.62545 0.00018 0.00054 0.00789 0.00843 -2.61702 D42 1.67062 0.00036 0.00046 0.01040 0.01087 1.68149 D43 1.11034 -0.00026 -0.00035 -0.00629 -0.00664 1.10370 D44 -3.07257 -0.00013 0.00025 -0.00430 -0.00405 -3.07663 D45 -1.04544 -0.00012 -0.00006 -0.00651 -0.00657 -1.05201 D46 -0.44993 0.00007 0.00002 0.00069 0.00071 -0.44922 D47 1.44888 -0.00001 0.00013 -0.00018 -0.00005 1.44883 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.035296 0.001800 NO RMS Displacement 0.008623 0.001200 NO Predicted change in Energy=-5.813797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007440 -1.037776 -0.165061 2 6 0 1.719581 -1.548378 0.002138 3 6 0 0.634088 -0.679724 0.203616 4 6 0 0.857268 0.710978 0.218177 5 6 0 2.152103 1.216097 0.047474 6 6 0 3.226941 0.344161 -0.136316 7 1 0 -0.947737 -1.239636 1.528806 8 1 0 3.845207 -1.717577 -0.315783 9 1 0 1.557869 -2.624488 -0.015485 10 6 0 -0.724669 -1.224087 0.438125 11 6 0 -0.316978 1.635435 0.365406 12 1 0 2.322253 2.292026 0.056289 13 1 0 4.233124 0.738964 -0.263859 14 1 0 -0.096441 2.678921 0.062688 15 8 0 -1.333091 1.242552 -0.566241 16 1 0 -0.729354 1.635865 1.391590 17 1 0 -0.816553 -2.278056 0.119660 18 16 0 -2.047114 -0.269687 -0.418415 19 8 0 -3.118598 -0.214783 0.578566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395439 0.000000 3 C 2.428359 1.404795 0.000000 4 C 2.797902 2.427951 1.408572 0.000000 5 C 2.420066 2.798473 2.433698 1.400315 0.000000 6 C 1.399556 2.423428 2.808342 2.423958 1.396184 7 H 4.307361 3.088790 2.138176 2.963222 4.223029 8 H 1.089357 2.155919 3.414411 3.887258 3.406612 9 H 2.154364 1.088336 2.164136 3.416252 3.886795 10 C 3.785127 2.503919 1.482412 2.509059 3.792482 11 C 4.298745 3.796867 2.508119 1.501715 2.524536 12 H 3.406767 3.887781 3.420951 2.161504 1.089335 13 H 2.160756 3.408897 3.896699 3.410212 2.157599 14 H 4.847658 4.601267 3.440062 2.192381 2.682542 15 O 4.919457 4.175063 2.856154 2.386537 3.538916 16 H 4.851304 4.250560 2.938062 2.179377 3.207124 17 H 4.030172 2.641632 2.160110 3.427201 4.585546 18 S 5.118855 3.999989 2.782786 3.130877 4.478619 19 O 6.225645 5.051606 3.799923 4.098101 5.487237 6 7 8 9 10 6 C 0.000000 7 H 4.765394 0.000000 8 H 2.159913 5.157834 0.000000 9 H 3.407826 3.252801 2.478827 0.000000 10 C 4.290059 1.113367 4.657862 2.716039 0.000000 11 C 3.805059 3.165026 5.387995 4.669805 2.889354 12 H 2.156325 5.033267 4.305199 4.976097 4.668252 13 H 1.088366 5.828363 2.487523 4.304821 5.378295 14 H 4.066396 4.269578 5.916843 5.555988 3.971031 15 O 4.667531 3.270929 5.969914 4.859525 2.731892 16 H 4.433427 2.887045 5.923454 5.036057 3.014704 17 H 4.826116 1.755339 4.715481 2.403365 1.104859 18 S 5.317147 2.437437 6.068474 4.324737 1.842118 19 O 6.410097 2.581844 7.180031 5.294235 2.601791 11 12 13 14 15 11 C 0.000000 12 H 2.737189 0.000000 13 H 4.680070 2.483127 0.000000 14 H 1.108665 2.449451 4.755544 0.000000 15 O 1.433461 3.853633 5.597123 1.997001 0.000000 16 H 1.105942 3.394979 5.307648 1.804030 2.086216 17 H 3.952895 5.544526 5.894806 5.009334 3.623803 18 S 2.690212 5.087150 6.362598 3.568035 1.678853 19 O 3.364197 6.013296 7.461041 4.215814 2.573411 16 17 18 19 16 H 0.000000 17 H 4.116332 0.000000 18 S 2.940024 2.416061 0.000000 19 O 3.129600 3.125236 1.464604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992788 -0.934970 -0.169563 2 6 0 1.720005 -1.491391 -0.036642 3 6 0 0.603954 -0.664315 0.172704 4 6 0 0.781399 0.731857 0.230065 5 6 0 2.061383 1.283127 0.093593 6 6 0 3.166638 0.451918 -0.098331 7 1 0 -0.977666 -1.312825 1.457115 8 1 0 3.854376 -1.582810 -0.326627 9 1 0 1.593767 -2.571198 -0.087212 10 6 0 -0.739549 -1.258689 0.370857 11 6 0 -0.424387 1.613388 0.385411 12 1 0 2.196187 2.363277 0.135484 13 1 0 4.161131 0.882435 -0.199211 14 1 0 -0.233687 2.671722 0.115783 15 8 0 -1.413624 1.214979 -0.572447 16 1 0 -0.851286 1.570976 1.404758 17 1 0 -0.792396 -2.305460 0.021299 18 16 0 -2.079970 -0.323103 -0.478467 19 8 0 -3.166914 -0.331480 0.503137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260789 0.6893871 0.5680437 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 341.1685112807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000385 -0.000200 -0.000256 Ang= 0.06 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) = -0.789562132485E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9977 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 0.000350833 0.000052285 0.000095962 2 6 0.000120745 -0.000321841 -0.000075466 3 6 0.000380258 0.000272875 0.000297165 4 6 0.000010795 0.000034658 -0.000098951 5 6 0.000222990 -0.000011004 0.000036573 6 6 0.000039448 -0.000100153 -0.000147584 7 1 0.000130110 0.000099315 -0.000237654 8 1 -0.000021443 0.000023455 -0.000035909 9 1 0.000094961 -0.000055538 -0.000077950 10 6 -0.000503292 0.000000748 0.000353234 11 6 -0.000122070 0.000224624 -0.000623881 12 1 -0.000008312 0.000073168 -0.000022143 13 1 0.000050509 -0.000001425 0.000060176 14 1 0.000023196 0.000025482 0.000069692 15 8 -0.000001257 0.000234704 0.000298256 16 1 -0.000309816 0.000178619 0.000392384 17 1 -0.000317064 -0.000408240 -0.000261569 18 16 -0.000014844 -0.000467995 -0.000139293 19 8 -0.000125746 0.000146265 0.000116957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623881 RMS 0.000216328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819867 RMS 0.000172568 Search for a local minimum. Step number 4 out of a maximum of 111 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 1 2 3 4 DE= -5.83D-05 DEPred=-5.81D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 8.4853D-01 1.6717D-01 Trust test= 1.00D+00 RLast= 5.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00716 0.01024 0.01484 0.01865 0.01997 Eigenvalues --- 0.02096 0.02102 0.02117 0.02125 0.02127 Eigenvalues --- 0.02182 0.04276 0.06325 0.06770 0.06804 Eigenvalues --- 0.07209 0.10540 0.11089 0.11371 0.11968 Eigenvalues --- 0.14866 0.15994 0.16000 0.16004 0.16017 Eigenvalues --- 0.18650 0.21998 0.22215 0.22364 0.22838 Eigenvalues --- 0.23232 0.24713 0.29741 0.31680 0.32765 Eigenvalues --- 0.33138 0.33893 0.34891 0.34942 0.34987 Eigenvalues --- 0.35092 0.36082 0.38930 0.40411 0.42468 Eigenvalues --- 0.44204 0.44673 0.45931 0.48983 0.49512 Eigenvalues --- 0.89940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.61535150D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00310 -0.00310 Iteration 1 RMS(Cart)= 0.00402765 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63700 0.00027 0.00000 0.00062 0.00063 2.63763 R2 2.64478 -0.00003 0.00000 -0.00018 -0.00018 2.64459 R3 2.05859 -0.00003 0.00000 -0.00005 -0.00005 2.05854 R4 2.65468 0.00060 0.00000 0.00117 0.00117 2.65585 R5 2.05666 0.00004 0.00000 0.00020 0.00021 2.05686 R6 2.66181 0.00033 0.00000 0.00098 0.00097 2.66279 R7 2.80135 0.00082 -0.00001 0.00175 0.00174 2.80309 R8 2.64621 0.00033 0.00000 0.00066 0.00065 2.64686 R9 2.83783 0.00057 -0.00003 0.00132 0.00130 2.83913 R10 2.63841 0.00017 0.00000 0.00017 0.00017 2.63857 R11 2.05854 0.00007 0.00000 0.00014 0.00014 2.05868 R12 2.05671 0.00004 0.00000 0.00010 0.00010 2.05681 R13 2.10396 -0.00026 -0.00003 -0.00177 -0.00180 2.10216 R14 2.08788 0.00049 0.00001 0.00168 0.00169 2.08957 R15 3.48110 0.00003 0.00000 -0.00006 -0.00006 3.48104 R16 2.09507 0.00001 0.00000 -0.00007 -0.00008 2.09500 R17 2.70885 -0.00007 0.00000 -0.00030 -0.00030 2.70855 R18 2.08993 0.00048 0.00002 0.00212 0.00214 2.09207 R19 3.17257 0.00030 0.00000 0.00064 0.00064 3.17321 R20 2.76770 0.00018 0.00000 0.00023 0.00023 2.76793 A1 2.09854 0.00000 0.00000 -0.00024 -0.00024 2.09830 A2 2.09208 0.00001 0.00000 0.00019 0.00019 2.09227 A3 2.09256 -0.00001 0.00000 0.00005 0.00005 2.09261 A4 2.09909 -0.00001 0.00000 0.00009 0.00009 2.09918 A5 2.09092 -0.00011 0.00000 -0.00079 -0.00079 2.09013 A6 2.09314 0.00012 0.00000 0.00070 0.00071 2.09385 A7 2.08238 -0.00005 0.00001 0.00015 0.00016 2.08253 A8 2.09887 0.00023 0.00000 -0.00004 -0.00004 2.09883 A9 2.10151 -0.00017 -0.00001 -0.00008 -0.00009 2.10141 A10 2.09600 -0.00013 -0.00001 -0.00099 -0.00099 2.09501 A11 2.07706 0.00006 0.00002 0.00172 0.00173 2.07879 A12 2.10939 0.00007 -0.00001 -0.00073 -0.00073 2.10866 A13 2.09743 0.00012 0.00000 0.00080 0.00080 2.09823 A14 2.09408 -0.00008 -0.00001 -0.00061 -0.00062 2.09346 A15 2.09168 -0.00004 0.00000 -0.00019 -0.00019 2.09149 A16 2.09280 0.00007 0.00000 0.00014 0.00014 2.09294 A17 2.09528 -0.00005 0.00000 -0.00016 -0.00016 2.09512 A18 2.09508 -0.00002 0.00000 0.00002 0.00002 2.09510 A19 1.92169 -0.00014 0.00000 -0.00149 -0.00149 1.92020 A20 1.96160 0.00024 -0.00002 0.00133 0.00131 1.96291 A21 1.97599 0.00007 0.00000 0.00124 0.00124 1.97723 A22 1.82594 0.00006 0.00001 0.00103 0.00104 1.82698 A23 1.89537 -0.00002 0.00000 -0.00060 -0.00060 1.89477 A24 1.87602 -0.00022 0.00001 -0.00158 -0.00157 1.87445 A25 1.97915 -0.00003 0.00001 0.00001 0.00002 1.97917 A26 1.89846 0.00001 0.00001 0.00141 0.00141 1.89988 A27 1.96359 0.00018 -0.00001 0.00082 0.00081 1.96440 A28 1.79416 0.00010 -0.00001 -0.00019 -0.00019 1.79397 A29 1.90409 -0.00011 -0.00001 -0.00151 -0.00152 1.90257 A30 1.91649 -0.00017 0.00001 -0.00064 -0.00063 1.91587 A31 2.08418 0.00011 0.00000 0.00100 0.00100 2.08518 A32 1.77450 0.00005 0.00000 0.00083 0.00083 1.77534 A33 1.80093 0.00013 0.00000 0.00049 0.00049 1.80142 A34 1.91486 -0.00017 -0.00001 -0.00152 -0.00153 1.91333 D1 -0.00255 -0.00005 0.00001 -0.00159 -0.00158 -0.00413 D2 -3.13519 -0.00005 -0.00001 -0.00203 -0.00204 -3.13723 D3 3.13614 -0.00001 0.00000 -0.00018 -0.00018 3.13596 D4 0.00350 0.00000 -0.00002 -0.00062 -0.00063 0.00286 D5 -0.01073 0.00001 -0.00002 -0.00037 -0.00039 -0.01112 D6 3.13816 0.00000 -0.00002 -0.00113 -0.00115 3.13701 D7 3.13377 -0.00003 -0.00001 -0.00179 -0.00180 3.13197 D8 -0.00052 -0.00005 -0.00001 -0.00255 -0.00256 -0.00308 D9 0.01381 0.00006 0.00001 0.00333 0.00335 0.01716 D10 -3.09653 0.00000 0.00003 0.00254 0.00257 -3.09396 D11 -3.13675 0.00006 0.00003 0.00377 0.00380 -3.13294 D12 0.03610 0.00000 0.00005 0.00297 0.00302 0.03912 D13 -0.01193 -0.00004 -0.00003 -0.00314 -0.00316 -0.01510 D14 3.08881 -0.00007 -0.00001 -0.00293 -0.00293 3.08588 D15 3.09836 0.00003 -0.00004 -0.00234 -0.00238 3.09598 D16 -0.08408 0.00000 -0.00002 -0.00214 -0.00215 -0.08623 D17 1.71115 0.00003 -0.00002 -0.00147 -0.00149 1.70966 D18 -0.31689 -0.00010 -0.00002 -0.00262 -0.00263 -0.31952 D19 -2.44672 -0.00005 -0.00001 -0.00247 -0.00249 -2.44921 D20 -1.39884 -0.00003 0.00000 -0.00228 -0.00228 -1.40113 D21 2.85629 -0.00017 0.00000 -0.00342 -0.00342 2.85287 D22 0.72646 -0.00012 0.00000 -0.00328 -0.00328 0.72318 D23 -0.00121 0.00000 0.00002 0.00121 0.00123 0.00002 D24 3.13864 -0.00001 0.00003 0.00106 0.00109 3.13973 D25 -3.10119 0.00003 -0.00001 0.00094 0.00093 -3.10025 D26 0.03867 0.00002 0.00001 0.00079 0.00080 0.03946 D27 -2.83576 0.00002 0.00003 0.00496 0.00499 -2.83077 D28 -0.85127 0.00013 0.00003 0.00561 0.00564 -0.84563 D29 1.27604 0.00005 0.00004 0.00633 0.00637 1.28241 D30 0.26466 -0.00001 0.00005 0.00516 0.00521 0.26987 D31 2.24915 0.00010 0.00005 0.00582 0.00586 2.25501 D32 -1.90672 0.00001 0.00006 0.00654 0.00660 -1.90012 D33 0.01258 0.00001 0.00001 0.00056 0.00057 0.01315 D34 -3.13631 0.00003 0.00001 0.00132 0.00133 -3.13498 D35 -3.12727 0.00002 0.00000 0.00071 0.00071 -3.12657 D36 0.00702 0.00004 -0.00001 0.00147 0.00146 0.00848 D37 -0.44006 0.00005 0.00001 0.00446 0.00447 -0.43559 D38 -2.42473 0.00017 0.00002 0.00565 0.00567 -2.41906 D39 1.69994 -0.00010 0.00001 0.00295 0.00296 1.70290 D40 -0.28474 0.00002 0.00002 0.00414 0.00416 -0.28058 D41 -2.61702 -0.00015 0.00003 0.00307 0.00310 -2.61392 D42 1.68149 -0.00002 0.00003 0.00427 0.00430 1.68579 D43 1.10370 -0.00002 -0.00002 -0.00306 -0.00308 1.10062 D44 -3.07663 0.00001 -0.00001 -0.00249 -0.00250 -3.07913 D45 -1.05201 -0.00014 -0.00002 -0.00459 -0.00461 -1.05662 D46 -0.44922 -0.00008 0.00000 -0.00196 -0.00196 -0.45118 D47 1.44883 0.00002 0.00000 -0.00156 -0.00156 1.44727 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.017917 0.001800 NO RMS Displacement 0.004028 0.001200 NO Predicted change in Energy=-7.149848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008756 -1.037933 -0.164173 2 6 0 1.720348 -1.549012 0.000081 3 6 0 0.634112 -0.680540 0.202657 4 6 0 0.856483 0.710813 0.217257 5 6 0 2.152206 1.215499 0.049212 6 6 0 3.227698 0.343948 -0.133258 7 1 0 -0.945580 -1.243221 1.527597 8 1 0 3.846796 -1.717214 -0.315539 9 1 0 1.559347 -2.625273 -0.021212 10 6 0 -0.725175 -1.225989 0.437373 11 6 0 -0.317573 1.637060 0.361716 12 1 0 2.322230 2.291511 0.059007 13 1 0 4.234233 0.739078 -0.257401 14 1 0 -0.096733 2.679039 0.054213 15 8 0 -1.336314 1.241747 -0.565780 16 1 0 -0.729049 1.643905 1.389459 17 1 0 -0.818935 -2.279810 0.115872 18 16 0 -2.050268 -0.270484 -0.413755 19 8 0 -3.117244 -0.212316 0.588047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395771 0.000000 3 C 2.429244 1.405413 0.000000 4 C 2.799265 2.429040 1.409087 0.000000 5 C 2.420158 2.798470 2.433746 1.400659 0.000000 6 C 1.399459 2.423464 2.808754 2.424894 1.396273 7 H 4.305927 3.087715 2.137173 2.963557 4.222228 8 H 1.089332 2.156314 3.415341 3.888594 3.406682 9 H 2.154268 1.088445 2.165216 3.417654 3.886897 10 C 3.786748 2.505224 1.483330 2.510238 3.793528 11 C 4.300769 3.799336 2.510433 1.502401 2.524912 12 H 3.406806 3.887847 3.421033 2.161496 1.089407 13 H 2.160614 3.408998 3.897157 3.411054 2.157735 14 H 4.848468 4.602296 3.441358 2.192970 2.683226 15 O 4.923196 4.177525 2.858017 2.388179 3.542411 16 H 4.855637 4.257303 2.944445 2.181428 3.206466 17 H 4.033845 2.644888 2.162531 3.429450 4.587953 18 S 5.122986 4.002928 2.784601 3.132143 4.481436 19 O 6.226986 5.053192 3.800057 4.096359 5.485991 6 7 8 9 10 6 C 0.000000 7 H 4.763800 0.000000 8 H 2.159837 5.156422 0.000000 9 H 3.407670 3.253235 2.478633 0.000000 10 C 4.291331 1.112414 4.659517 2.717965 0.000000 11 C 3.806058 3.170125 5.389972 4.673002 2.892908 12 H 2.156349 5.032860 4.305167 4.976263 4.669331 13 H 1.088417 5.826336 2.487339 4.304608 5.379584 14 H 4.066895 4.274989 5.917363 5.557339 3.973789 15 O 4.671544 3.272609 5.973500 4.861610 2.733044 16 H 4.434456 2.898528 5.928111 5.045060 3.023702 17 H 4.829224 1.755996 4.719288 2.407149 1.105754 18 S 5.321007 2.436267 6.072728 4.327636 1.842085 19 O 6.409991 2.581016 7.181854 5.297552 2.602351 11 12 13 14 15 11 C 0.000000 12 H 2.736512 0.000000 13 H 4.680663 2.483126 0.000000 14 H 1.108624 2.449813 4.755819 0.000000 15 O 1.433302 3.857112 5.601675 1.996687 0.000000 16 H 1.107075 3.391135 5.307073 1.803942 2.086495 17 H 3.956472 5.546813 5.898095 5.011543 3.624044 18 S 2.691154 5.089800 6.366993 3.568610 1.679192 19 O 3.362971 6.011398 7.460840 4.215257 2.572416 16 17 18 19 16 H 0.000000 17 H 4.126214 0.000000 18 S 2.943142 2.415382 0.000000 19 O 3.129104 3.127251 1.464728 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995113 -0.934035 -0.168051 2 6 0 1.721907 -1.491228 -0.038981 3 6 0 0.604729 -0.664709 0.170702 4 6 0 0.780911 0.732135 0.228265 5 6 0 2.061695 1.283287 0.095342 6 6 0 3.167934 0.452763 -0.094506 7 1 0 -0.975362 -1.316387 1.453721 8 1 0 3.857256 -1.581083 -0.325165 9 1 0 1.596779 -2.571090 -0.093326 10 6 0 -0.739239 -1.260574 0.368089 11 6 0 -0.425057 1.615197 0.380093 12 1 0 2.196022 2.363526 0.138332 13 1 0 4.162666 0.883802 -0.191281 14 1 0 -0.234045 2.672234 0.105802 15 8 0 -1.416134 1.213902 -0.574414 16 1 0 -0.851976 1.579033 1.400900 17 1 0 -0.793387 -2.307176 0.015408 18 16 0 -2.082106 -0.324482 -0.476731 19 8 0 -3.165394 -0.329921 0.509112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4249838 0.6888207 0.5675414 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 341.0970907404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 -0.000079 -0.000145 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789638112959E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9977 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 -0.000071763 -0.000018685 0.000013635 2 6 -0.000093529 0.000135623 0.000031623 3 6 0.000236363 0.000204998 0.000061641 4 6 -0.000043800 -0.000228090 -0.000072930 5 6 -0.000048736 -0.000055996 0.000042921 6 6 -0.000053798 -0.000008783 -0.000022370 7 1 0.000040139 0.000000253 0.000206114 8 1 -0.000041832 0.000006191 0.000006797 9 1 0.000012310 0.000063583 0.000008934 10 6 -0.000005860 0.000003613 -0.000212721 11 6 -0.000086318 -0.000167671 -0.000131435 12 1 0.000005237 0.000040127 -0.000029292 13 1 0.000013711 0.000014587 0.000023502 14 1 0.000091156 0.000000229 0.000016934 15 8 0.000143258 0.000095680 0.000237528 16 1 -0.000038041 0.000019781 -0.000093211 17 1 -0.000073548 0.000040089 -0.000112067 18 16 0.000071139 -0.000208561 -0.000034905 19 8 -0.000056088 0.000063032 0.000059303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237528 RMS 0.000097567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295346 RMS 0.000064878 Search for a local minimum. Step number 5 out of a maximum of 111 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 1 2 3 4 5 DE= -7.60D-06 DEPred=-7.15D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 8.4853D-01 6.9561D-02 Trust test= 1.06D+00 RLast= 2.32D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00588 0.01051 0.01486 0.01882 0.01966 Eigenvalues --- 0.02096 0.02099 0.02118 0.02124 0.02127 Eigenvalues --- 0.02135 0.04263 0.06167 0.06677 0.06775 Eigenvalues --- 0.07184 0.10549 0.10778 0.11367 0.11871 Eigenvalues --- 0.14709 0.15980 0.16000 0.16015 0.16054 Eigenvalues --- 0.18664 0.21989 0.22144 0.22498 0.22893 Eigenvalues --- 0.23376 0.24723 0.30684 0.32391 0.32761 Eigenvalues --- 0.33023 0.34083 0.34899 0.34933 0.34985 Eigenvalues --- 0.35132 0.36134 0.38823 0.41769 0.42665 Eigenvalues --- 0.44402 0.44649 0.45942 0.48994 0.56122 Eigenvalues --- 0.89797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.12387509D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06941 -0.05127 -0.01814 Iteration 1 RMS(Cart)= 0.00200195 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63763 -0.00012 0.00006 -0.00023 -0.00017 2.63746 R2 2.64459 -0.00004 -0.00001 -0.00011 -0.00013 2.64447 R3 2.05854 -0.00004 0.00000 -0.00012 -0.00011 2.05843 R4 2.65585 -0.00024 0.00005 -0.00051 -0.00045 2.65539 R5 2.05686 -0.00006 0.00003 -0.00018 -0.00015 2.05671 R6 2.66279 -0.00030 0.00006 -0.00059 -0.00053 2.66225 R7 2.80309 0.00001 0.00005 0.00014 0.00019 2.80328 R8 2.64686 -0.00008 0.00002 -0.00005 -0.00003 2.64683 R9 2.83913 -0.00013 -0.00007 -0.00024 -0.00031 2.83882 R10 2.63857 -0.00007 -0.00001 -0.00013 -0.00014 2.63843 R11 2.05868 0.00004 0.00000 0.00014 0.00014 2.05882 R12 2.05681 0.00002 0.00000 0.00006 0.00006 2.05687 R13 2.10216 0.00019 -0.00028 0.00043 0.00015 2.10231 R14 2.08957 0.00000 0.00015 0.00015 0.00030 2.08987 R15 3.48104 -0.00011 -0.00002 -0.00038 -0.00040 3.48063 R16 2.09500 0.00001 -0.00003 0.00006 0.00004 2.09503 R17 2.70855 -0.00023 -0.00003 -0.00066 -0.00070 2.70785 R18 2.09207 -0.00007 0.00026 -0.00001 0.00025 2.09232 R19 3.17321 0.00005 0.00005 0.00017 0.00022 3.17343 R20 2.76793 0.00008 0.00002 0.00012 0.00014 2.76808 A1 2.09830 -0.00001 -0.00003 -0.00005 -0.00008 2.09822 A2 2.09227 -0.00002 0.00003 -0.00012 -0.00009 2.09218 A3 2.09261 0.00003 0.00001 0.00017 0.00017 2.09279 A4 2.09918 0.00003 -0.00002 0.00015 0.00013 2.09931 A5 2.09013 -0.00001 -0.00005 -0.00014 -0.00019 2.08994 A6 2.09385 -0.00001 0.00007 -0.00001 0.00006 2.09391 A7 2.08253 0.00002 0.00007 0.00000 0.00007 2.08260 A8 2.09883 -0.00003 -0.00003 -0.00038 -0.00040 2.09843 A9 2.10141 0.00000 -0.00004 0.00038 0.00034 2.10175 A10 2.09501 0.00005 -0.00012 0.00003 -0.00009 2.09492 A11 2.07879 0.00002 0.00021 0.00045 0.00066 2.07945 A12 2.10866 -0.00007 -0.00009 -0.00048 -0.00057 2.10809 A13 2.09823 -0.00004 0.00008 0.00001 0.00009 2.09833 A14 2.09346 0.00002 -0.00008 0.00001 -0.00007 2.09339 A15 2.09149 0.00001 -0.00001 -0.00002 -0.00003 2.09147 A16 2.09294 -0.00005 0.00002 -0.00016 -0.00014 2.09280 A17 2.09512 0.00004 -0.00002 0.00014 0.00013 2.09525 A18 2.09510 0.00001 0.00000 0.00002 0.00002 2.09512 A19 1.92020 -0.00010 -0.00012 -0.00078 -0.00090 1.91930 A20 1.96291 0.00007 -0.00002 0.00029 0.00027 1.96318 A21 1.97723 0.00004 0.00009 0.00064 0.00073 1.97796 A22 1.82698 0.00004 0.00014 0.00061 0.00075 1.82773 A23 1.89477 0.00005 -0.00003 0.00036 0.00033 1.89510 A24 1.87445 -0.00010 -0.00006 -0.00111 -0.00117 1.87328 A25 1.97917 -0.00010 0.00005 -0.00073 -0.00068 1.97848 A26 1.89988 0.00004 0.00015 0.00055 0.00071 1.90058 A27 1.96440 0.00006 -0.00001 0.00058 0.00057 1.96497 A28 1.79397 0.00006 -0.00008 0.00056 0.00048 1.79445 A29 1.90257 0.00001 -0.00014 -0.00024 -0.00038 1.90219 A30 1.91587 -0.00008 0.00002 -0.00074 -0.00072 1.91515 A31 2.08518 0.00002 0.00006 0.00016 0.00022 2.08540 A32 1.77534 -0.00009 0.00008 0.00009 0.00017 1.77550 A33 1.80142 0.00006 0.00003 0.00029 0.00032 1.80174 A34 1.91333 -0.00002 -0.00015 -0.00067 -0.00082 1.91251 D1 -0.00413 -0.00001 -0.00004 -0.00048 -0.00052 -0.00465 D2 -3.13723 0.00001 -0.00020 0.00000 -0.00020 -3.13743 D3 3.13596 -0.00001 0.00000 -0.00040 -0.00040 3.13556 D4 0.00286 0.00000 -0.00015 0.00008 -0.00008 0.00279 D5 -0.01112 0.00000 -0.00016 0.00000 -0.00016 -0.01128 D6 3.13701 -0.00001 -0.00019 -0.00045 -0.00064 3.13638 D7 3.13197 0.00000 -0.00020 -0.00008 -0.00028 3.13169 D8 -0.00308 -0.00001 -0.00023 -0.00053 -0.00076 -0.00384 D9 0.01716 0.00001 0.00031 0.00074 0.00106 0.01821 D10 -3.09396 0.00001 0.00034 0.00048 0.00082 -3.09314 D11 -3.13294 0.00000 0.00047 0.00026 0.00073 -3.13222 D12 0.03912 0.00000 0.00049 0.00000 0.00049 0.03961 D13 -0.01510 -0.00001 -0.00038 -0.00053 -0.00091 -0.01601 D14 3.08588 -0.00001 -0.00024 -0.00047 -0.00071 3.08517 D15 3.09598 -0.00001 -0.00041 -0.00028 -0.00069 3.09529 D16 -0.08623 -0.00001 -0.00027 -0.00022 -0.00049 -0.08672 D17 1.70966 -0.00003 -0.00019 -0.00218 -0.00237 1.70729 D18 -0.31952 -0.00007 -0.00028 -0.00261 -0.00289 -0.32242 D19 -2.44921 -0.00001 -0.00025 -0.00184 -0.00210 -2.45131 D20 -1.40113 -0.00003 -0.00017 -0.00244 -0.00261 -1.40373 D21 2.85287 -0.00007 -0.00026 -0.00287 -0.00312 2.84975 D22 0.72318 -0.00001 -0.00023 -0.00210 -0.00233 0.72085 D23 0.00002 0.00000 0.00018 0.00005 0.00024 0.00025 D24 3.13973 -0.00001 0.00025 -0.00039 -0.00015 3.13959 D25 -3.10025 0.00000 0.00003 -0.00003 0.00001 -3.10025 D26 0.03946 -0.00001 0.00009 -0.00047 -0.00038 0.03909 D27 -2.83077 -0.00003 0.00051 0.00101 0.00152 -2.82925 D28 -0.84563 0.00001 0.00054 0.00162 0.00216 -0.84347 D29 1.28241 -0.00001 0.00067 0.00145 0.00212 1.28454 D30 0.26987 -0.00003 0.00065 0.00108 0.00173 0.27160 D31 2.25501 0.00002 0.00068 0.00169 0.00238 2.25739 D32 -1.90012 -0.00001 0.00081 0.00152 0.00233 -1.89779 D33 0.01315 0.00000 0.00009 0.00021 0.00030 0.01345 D34 -3.13498 0.00001 0.00012 0.00066 0.00078 -3.13420 D35 -3.12657 0.00001 0.00002 0.00066 0.00068 -3.12589 D36 0.00848 0.00002 0.00006 0.00111 0.00116 0.00965 D37 -0.43559 0.00004 0.00036 0.00271 0.00307 -0.43252 D38 -2.41906 0.00008 0.00049 0.00331 0.00380 -2.41527 D39 1.70290 -0.00003 0.00025 0.00240 0.00265 1.70554 D40 -0.28058 0.00001 0.00038 0.00300 0.00337 -0.27720 D41 -2.61392 0.00000 0.00037 0.00273 0.00309 -2.61083 D42 1.68579 0.00004 0.00050 0.00333 0.00382 1.68961 D43 1.10062 0.00001 -0.00033 -0.00045 -0.00079 1.09983 D44 -3.07913 -0.00005 -0.00025 -0.00075 -0.00099 -3.08013 D45 -1.05662 -0.00005 -0.00044 -0.00106 -0.00150 -1.05812 D46 -0.45118 -0.00001 -0.00012 -0.00152 -0.00164 -0.45282 D47 1.44727 0.00001 -0.00011 -0.00139 -0.00150 1.44577 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.010236 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-1.258341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008722 -1.037780 -0.163458 2 6 0 1.720217 -1.548772 -0.000455 3 6 0 0.634042 -0.680594 0.202035 4 6 0 0.856074 0.710528 0.216601 5 6 0 2.151878 1.215328 0.049649 6 6 0 3.227622 0.344026 -0.131959 7 1 0 -0.943840 -1.246292 1.527027 8 1 0 3.846713 -1.717119 -0.314396 9 1 0 1.559342 -2.624958 -0.022399 10 6 0 -0.725101 -1.226813 0.436425 11 6 0 -0.317535 1.637236 0.360026 12 1 0 2.321686 2.291448 0.059278 13 1 0 4.234324 0.739310 -0.254522 14 1 0 -0.095732 2.678534 0.050846 15 8 0 -1.337285 1.241274 -0.565512 16 1 0 -0.728872 1.646521 1.387948 17 1 0 -0.819404 -2.279865 0.112032 18 16 0 -2.051644 -0.270671 -0.411258 19 8 0 -3.115866 -0.210534 0.593464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.429047 1.405173 0.000000 4 C 2.799092 2.428640 1.408805 0.000000 5 C 2.419936 2.798051 2.433427 1.400644 0.000000 6 C 1.399392 2.423272 2.808568 2.424883 1.396200 7 H 4.303947 3.085757 2.136663 2.964128 4.222047 8 H 1.089272 2.156127 3.415017 3.888360 3.406500 9 H 2.154004 1.088366 2.164972 3.417188 3.886398 10 C 3.786426 2.504816 1.483430 2.510324 3.793502 11 C 4.300434 3.799083 2.510537 1.502238 2.524349 12 H 3.406669 3.887496 3.420754 2.161499 1.089478 13 H 2.160658 3.408901 3.897000 3.411064 2.157707 14 H 4.847117 4.601132 3.440809 2.192363 2.681925 15 O 4.923770 4.177554 2.858117 2.388350 3.543071 16 H 4.856124 4.258591 2.946080 2.181786 3.205572 17 H 4.034008 2.645152 2.162932 3.429375 4.587895 18 S 5.124174 4.003653 2.785152 3.132376 4.482212 19 O 6.226382 5.052852 3.799471 4.094714 5.484335 6 7 8 9 10 6 C 0.000000 7 H 4.762608 0.000000 8 H 2.159833 5.153825 0.000000 9 H 3.407349 3.250748 2.478204 0.000000 10 C 4.291225 1.112492 4.658928 2.717353 0.000000 11 C 3.805598 3.173151 5.389574 4.672817 2.893912 12 H 2.156327 5.033245 4.305108 4.975831 4.669402 13 H 1.088449 5.824940 2.487544 4.304383 5.379493 14 H 4.065467 4.278160 5.915914 5.556228 3.974483 15 O 4.672408 3.274370 5.974025 4.861396 2.733149 16 H 4.434011 2.904122 5.928577 5.046834 3.026791 17 H 4.829364 1.756692 4.719234 2.407404 1.105912 18 S 5.322265 2.436394 6.073896 4.328176 1.841872 19 O 6.408869 2.581091 7.181330 5.297764 2.602545 11 12 13 14 15 11 C 0.000000 12 H 2.735677 0.000000 13 H 4.680103 2.483101 0.000000 14 H 1.108643 2.448226 4.754285 0.000000 15 O 1.432933 3.857628 5.602813 1.996765 0.000000 16 H 1.107207 3.389277 5.306040 1.803818 2.085761 17 H 3.956900 5.546723 5.898301 5.011304 3.622939 18 S 2.691119 5.090371 6.368518 3.568885 1.679309 19 O 3.361458 6.009345 7.459663 4.214541 2.571832 16 17 18 19 16 H 0.000000 17 H 4.129488 0.000000 18 S 2.943211 2.414355 0.000000 19 O 3.126915 3.128521 1.464804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995492 -0.933571 -0.167086 2 6 0 1.722214 -1.490796 -0.039852 3 6 0 0.604940 -0.664716 0.169442 4 6 0 0.780626 0.731895 0.227257 5 6 0 2.061464 1.283287 0.096020 6 6 0 3.168093 0.453140 -0.092663 7 1 0 -0.973672 -1.319725 1.451735 8 1 0 3.857709 -1.580575 -0.323547 9 1 0 1.597351 -2.570565 -0.095069 10 6 0 -0.738868 -1.261508 0.365864 11 6 0 -0.425045 1.615314 0.377752 12 1 0 2.195446 2.363638 0.139074 13 1 0 4.162957 0.884411 -0.187396 14 1 0 -0.233024 2.671815 0.102030 15 8 0 -1.416727 1.213335 -0.575284 16 1 0 -0.852300 1.581373 1.398638 17 1 0 -0.793294 -2.307223 0.010111 18 16 0 -2.083027 -0.324924 -0.475885 19 8 0 -3.164054 -0.328666 0.512556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253642 0.6888005 0.5675164 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 341.1048858018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000044 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789654920744E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9977 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 0.000003348 -0.000041338 -0.000019611 2 6 0.000033116 -0.000047827 0.000046934 3 6 -0.000061987 0.000091430 0.000009523 4 6 0.000011740 -0.000080652 -0.000038960 5 6 -0.000005003 0.000055150 0.000005333 6 6 0.000027024 0.000034362 0.000011639 7 1 0.000000007 -0.000030293 0.000168259 8 1 -0.000003712 -0.000004560 0.000001799 9 1 -0.000002516 0.000002173 0.000011531 10 6 -0.000028053 -0.000033485 -0.000207830 11 6 -0.000126503 -0.000060518 0.000088361 12 1 0.000008354 0.000011997 -0.000012426 13 1 -0.000000528 0.000004952 -0.000000317 14 1 0.000040099 0.000025926 -0.000011498 15 8 0.000043495 0.000042951 0.000007824 16 1 0.000041138 -0.000004329 -0.000091506 17 1 0.000002589 0.000084097 -0.000035717 18 16 0.000046908 -0.000069625 0.000044018 19 8 -0.000029515 0.000019589 0.000022645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207830 RMS 0.000054783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165477 RMS 0.000028045 Search for a local minimum. Step number 6 out of a maximum of 111 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 1 2 3 4 5 6 DE= -1.68D-06 DEPred=-1.26D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 8.4853D-01 3.7882D-02 Trust test= 1.34D+00 RLast= 1.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00379 0.01047 0.01407 0.01811 0.02045 Eigenvalues --- 0.02075 0.02097 0.02105 0.02120 0.02131 Eigenvalues --- 0.02160 0.04299 0.06217 0.06672 0.06828 Eigenvalues --- 0.07263 0.10459 0.10757 0.11400 0.12159 Eigenvalues --- 0.14562 0.15989 0.16002 0.16015 0.16067 Eigenvalues --- 0.18496 0.22001 0.22106 0.22624 0.22887 Eigenvalues --- 0.23462 0.24680 0.31317 0.32303 0.32879 Eigenvalues --- 0.34002 0.34130 0.34899 0.34911 0.34982 Eigenvalues --- 0.35130 0.36146 0.38382 0.40875 0.43316 Eigenvalues --- 0.44468 0.45069 0.46056 0.49750 0.59413 Eigenvalues --- 0.89645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.25008483D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55784 -0.53022 -0.04303 0.01542 Iteration 1 RMS(Cart)= 0.00235984 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 0.00002 -0.00009 0.00016 0.00007 2.63753 R2 2.64447 0.00006 -0.00007 0.00019 0.00012 2.64459 R3 2.05843 0.00000 -0.00007 0.00002 -0.00004 2.05838 R4 2.65539 0.00005 -0.00020 0.00030 0.00010 2.65549 R5 2.05671 0.00000 -0.00009 0.00006 -0.00003 2.05668 R6 2.66225 -0.00005 -0.00026 0.00004 -0.00022 2.66203 R7 2.80328 -0.00001 0.00021 -0.00003 0.00019 2.80346 R8 2.64683 0.00003 0.00002 0.00013 0.00015 2.64699 R9 2.83882 0.00000 0.00000 -0.00005 -0.00005 2.83877 R10 2.63843 0.00002 -0.00006 0.00007 0.00002 2.63845 R11 2.05882 0.00001 0.00009 0.00002 0.00011 2.05893 R12 2.05687 0.00000 0.00004 0.00000 0.00004 2.05691 R13 2.10231 0.00017 0.00016 0.00035 0.00051 2.10282 R14 2.08987 -0.00007 0.00018 -0.00018 0.00000 2.08987 R15 3.48063 -0.00006 -0.00021 -0.00025 -0.00047 3.48017 R16 2.09503 0.00004 0.00004 0.00012 0.00015 2.09519 R17 2.70785 -0.00005 -0.00039 -0.00013 -0.00052 2.70733 R18 2.09232 -0.00010 0.00011 -0.00016 -0.00006 2.09226 R19 3.17343 0.00003 0.00014 0.00008 0.00021 3.17365 R20 2.76808 0.00004 0.00008 0.00006 0.00014 2.76822 A1 2.09822 0.00000 -0.00004 -0.00001 -0.00005 2.09817 A2 2.09218 -0.00001 -0.00006 -0.00001 -0.00007 2.09211 A3 2.09279 0.00001 0.00009 0.00003 0.00012 2.09291 A4 2.09931 -0.00001 0.00010 -0.00002 0.00007 2.09938 A5 2.08994 0.00001 -0.00013 0.00001 -0.00012 2.08981 A6 2.09391 0.00000 0.00004 0.00001 0.00005 2.09396 A7 2.08260 0.00000 0.00000 -0.00004 -0.00004 2.08257 A8 2.09843 -0.00001 -0.00020 -0.00029 -0.00049 2.09794 A9 2.10175 0.00001 0.00021 0.00031 0.00052 2.10227 A10 2.09492 0.00004 -0.00003 0.00007 0.00004 2.09496 A11 2.07945 -0.00002 0.00034 0.00021 0.00055 2.08000 A12 2.10809 -0.00002 -0.00030 -0.00026 -0.00056 2.10753 A13 2.09833 -0.00002 0.00005 -0.00001 0.00004 2.09837 A14 2.09339 0.00002 -0.00003 0.00004 0.00001 2.09340 A15 2.09147 0.00000 -0.00003 -0.00003 -0.00005 2.09141 A16 2.09280 -0.00001 -0.00008 0.00002 -0.00006 2.09273 A17 2.09525 0.00001 0.00007 0.00002 0.00009 2.09534 A18 2.09512 0.00000 0.00001 -0.00004 -0.00002 2.09510 A19 1.91930 -0.00003 -0.00053 -0.00027 -0.00080 1.91850 A20 1.96318 0.00000 0.00028 -0.00041 -0.00013 1.96305 A21 1.97796 0.00002 0.00044 0.00049 0.00093 1.97889 A22 1.82773 0.00001 0.00039 0.00021 0.00060 1.82833 A23 1.89510 0.00002 0.00016 0.00019 0.00034 1.89545 A24 1.87328 -0.00002 -0.00074 -0.00021 -0.00095 1.87233 A25 1.97848 -0.00004 -0.00042 -0.00033 -0.00075 1.97773 A26 1.90058 0.00002 0.00039 0.00022 0.00061 1.90119 A27 1.96497 0.00000 0.00039 -0.00009 0.00030 1.96528 A28 1.79445 0.00001 0.00032 0.00000 0.00032 1.79477 A29 1.90219 0.00001 -0.00022 -0.00003 -0.00026 1.90193 A30 1.91515 0.00000 -0.00047 0.00025 -0.00022 1.91493 A31 2.08540 -0.00002 0.00016 -0.00023 -0.00007 2.08533 A32 1.77550 0.00000 0.00010 0.00028 0.00038 1.77588 A33 1.80174 0.00002 0.00020 0.00023 0.00042 1.80216 A34 1.91251 0.00000 -0.00046 -0.00016 -0.00062 1.91189 D1 -0.00465 0.00001 -0.00039 0.00045 0.00006 -0.00460 D2 -3.13743 0.00001 -0.00012 0.00014 0.00002 -3.13741 D3 3.13556 0.00000 -0.00024 0.00021 -0.00003 3.13553 D4 0.00279 0.00000 0.00003 -0.00011 -0.00007 0.00271 D5 -0.01128 0.00000 0.00001 -0.00026 -0.00025 -0.01153 D6 3.13638 0.00000 -0.00029 -0.00016 -0.00046 3.13592 D7 3.13169 0.00000 -0.00014 -0.00002 -0.00016 3.13153 D8 -0.00384 0.00000 -0.00045 0.00008 -0.00037 -0.00421 D9 0.01821 -0.00001 0.00061 -0.00050 0.00011 0.01833 D10 -3.09314 0.00000 0.00039 -0.00007 0.00032 -3.09282 D11 -3.13222 -0.00001 0.00034 -0.00019 0.00015 -3.13206 D12 0.03961 0.00000 0.00012 0.00024 0.00036 0.03997 D13 -0.01601 0.00001 -0.00046 0.00036 -0.00009 -0.01610 D14 3.08517 0.00001 -0.00045 0.00087 0.00043 3.08559 D15 3.09529 0.00000 -0.00024 -0.00007 -0.00032 3.09497 D16 -0.08672 0.00001 -0.00023 0.00043 0.00020 -0.08652 D17 1.70729 -0.00004 -0.00129 -0.00286 -0.00414 1.70315 D18 -0.32242 -0.00003 -0.00160 -0.00270 -0.00430 -0.32672 D19 -2.45131 -0.00003 -0.00117 -0.00247 -0.00364 -2.45496 D20 -1.40373 -0.00003 -0.00151 -0.00242 -0.00392 -1.40766 D21 2.84975 -0.00003 -0.00182 -0.00226 -0.00408 2.84566 D22 0.72085 -0.00002 -0.00139 -0.00203 -0.00343 0.71743 D23 0.00025 0.00000 0.00008 -0.00018 -0.00010 0.00016 D24 3.13959 -0.00001 -0.00020 -0.00007 -0.00027 3.13932 D25 -3.10025 -0.00001 0.00006 -0.00071 -0.00065 -3.10089 D26 0.03909 -0.00001 -0.00022 -0.00060 -0.00082 0.03827 D27 -2.82925 -0.00001 0.00085 0.00056 0.00141 -2.82784 D28 -0.84347 -0.00001 0.00124 0.00053 0.00176 -0.84171 D29 1.28454 0.00000 0.00117 0.00095 0.00211 1.28665 D30 0.27160 -0.00001 0.00086 0.00109 0.00195 0.27355 D31 2.25739 0.00000 0.00125 0.00105 0.00230 2.25969 D32 -1.89779 0.00001 0.00118 0.00147 0.00265 -1.89514 D33 0.01345 0.00000 0.00014 0.00012 0.00027 0.01372 D34 -3.13420 0.00000 0.00045 0.00003 0.00047 -3.13373 D35 -3.12589 0.00000 0.00042 0.00002 0.00044 -3.12545 D36 0.00965 0.00000 0.00073 -0.00008 0.00065 0.01029 D37 -0.43252 0.00002 0.00179 0.00235 0.00414 -0.42838 D38 -2.41527 0.00002 0.00219 0.00234 0.00454 -2.41073 D39 1.70554 0.00001 0.00152 0.00247 0.00399 1.70953 D40 -0.27720 0.00000 0.00192 0.00246 0.00438 -0.27282 D41 -2.61083 0.00002 0.00168 0.00270 0.00438 -2.60645 D42 1.68961 0.00002 0.00208 0.00270 0.00478 1.69439 D43 1.09983 0.00001 -0.00042 0.00021 -0.00022 1.09961 D44 -3.08013 -0.00002 -0.00056 -0.00007 -0.00063 -3.08075 D45 -1.05812 0.00000 -0.00086 0.00001 -0.00085 -1.05897 D46 -0.45282 -0.00001 -0.00098 -0.00155 -0.00253 -0.45535 D47 1.44577 0.00001 -0.00088 -0.00122 -0.00210 1.44367 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012148 0.001800 NO RMS Displacement 0.002360 0.001200 NO Predicted change in Energy=-7.278600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008898 -1.037712 -0.162347 2 6 0 1.720257 -1.548786 -0.000365 3 6 0 0.633751 -0.680704 0.201131 4 6 0 0.855593 0.710331 0.215598 5 6 0 2.151540 1.215323 0.049656 6 6 0 3.227630 0.344182 -0.130736 7 1 0 -0.942303 -1.250799 1.525943 8 1 0 3.846999 -1.717058 -0.312471 9 1 0 1.559601 -2.624987 -0.022383 10 6 0 -0.725271 -1.227800 0.434794 11 6 0 -0.317653 1.637548 0.358458 12 1 0 2.321165 2.291535 0.058962 13 1 0 4.234432 0.739648 -0.252062 14 1 0 -0.094920 2.678238 0.047615 15 8 0 -1.338510 1.241134 -0.565240 16 1 0 -0.728215 1.649029 1.386635 17 1 0 -0.819757 -2.279649 0.106575 18 16 0 -2.053477 -0.270369 -0.408283 19 8 0 -3.114421 -0.208297 0.599892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395718 0.000000 3 C 2.429175 1.405227 0.000000 4 C 2.799146 2.428558 1.408688 0.000000 5 C 2.419954 2.798000 2.433422 1.400725 0.000000 6 C 1.399455 2.423323 2.808688 2.424989 1.396209 7 H 4.302060 3.083446 2.136372 2.965715 4.222919 8 H 1.089248 2.156097 3.415081 3.888391 3.406549 9 H 2.153948 1.088349 2.165039 3.417106 3.886330 10 C 3.786387 2.504597 1.483528 2.510683 3.793840 11 C 4.300487 3.799283 2.510819 1.502213 2.523994 12 H 3.406735 3.887503 3.420787 2.161630 1.089538 13 H 2.160785 3.409011 3.897138 3.411175 2.157716 14 H 4.846242 4.600533 3.440497 2.191883 2.680804 15 O 4.924979 4.178372 2.858426 2.388629 3.543898 16 H 4.856329 4.259672 2.947546 2.181955 3.204466 17 H 4.034021 2.645235 2.162927 3.429092 4.587666 18 S 5.126103 4.005224 2.785849 3.132681 4.483208 19 O 6.226072 5.052854 3.798812 4.092991 5.482682 6 7 8 9 10 6 C 0.000000 7 H 4.762026 0.000000 8 H 2.159943 5.151173 0.000000 9 H 3.407348 3.247342 2.478039 0.000000 10 C 4.291430 1.112762 4.658694 2.716944 0.000000 11 C 3.805409 3.177382 5.389606 4.673149 2.895202 12 H 2.156351 5.034917 4.305224 4.975821 4.669876 13 H 1.088469 5.824239 2.487802 4.304444 5.379710 14 H 4.064353 4.282621 5.914982 5.555766 3.975472 15 O 4.673644 3.277157 5.975307 4.862163 2.733453 16 H 4.433255 2.911055 5.928751 5.048430 3.030207 17 H 4.829301 1.757316 4.719186 2.407744 1.105913 18 S 5.323983 2.436633 6.075994 4.329835 1.841625 19 O 6.407859 2.581177 7.181235 5.298499 2.602821 11 12 13 14 15 11 C 0.000000 12 H 2.735097 0.000000 13 H 4.679790 2.483079 0.000000 14 H 1.108724 2.446863 4.753023 0.000000 15 O 1.432659 3.858263 5.604217 1.996841 0.000000 16 H 1.107177 3.387366 5.304730 1.803693 2.085342 17 H 3.957270 5.546475 5.898271 5.010939 3.621651 18 S 2.690933 5.091087 6.370426 3.569043 1.679421 19 O 3.359665 6.007276 7.458556 4.213606 2.571428 16 17 18 19 16 H 0.000000 17 H 4.132971 0.000000 18 S 2.943151 2.413369 0.000000 19 O 3.124516 3.130390 1.464880 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996313 -0.932949 -0.165783 2 6 0 1.722981 -1.490554 -0.040355 3 6 0 0.605117 -0.664869 0.167698 4 6 0 0.780282 0.731671 0.225968 5 6 0 2.061180 1.283556 0.096531 6 6 0 3.168401 0.453853 -0.090695 7 1 0 -0.971972 -1.324991 1.448758 8 1 0 3.858842 -1.579737 -0.321249 9 1 0 1.598602 -2.570337 -0.096071 10 6 0 -0.738490 -1.262874 0.362541 11 6 0 -0.425298 1.615308 0.375659 12 1 0 2.194724 2.364017 0.139693 13 1 0 4.163286 0.885525 -0.183575 14 1 0 -0.232407 2.671418 0.098723 15 8 0 -1.417569 1.212896 -0.576168 16 1 0 -0.852324 1.583137 1.396665 17 1 0 -0.792682 -2.307172 0.002614 18 16 0 -2.084241 -0.325202 -0.474899 19 8 0 -3.162571 -0.327580 0.516600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254352 0.6886926 0.5674037 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 341.0984189990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000050 -0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789664884599E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9977 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 -0.000053013 -0.000005133 0.000001825 2 6 0.000089259 -0.000010318 0.000026187 3 6 -0.000088942 0.000021879 -0.000017802 4 6 0.000057968 -0.000044831 -0.000016081 5 6 0.000014663 0.000023135 -0.000013373 6 6 -0.000006947 0.000012583 0.000021068 7 1 -0.000016319 -0.000041190 0.000044499 8 1 0.000007226 0.000001372 0.000001120 9 1 -0.000011264 -0.000002930 0.000014999 10 6 -0.000008508 -0.000005436 -0.000095322 11 6 -0.000055487 0.000022038 0.000153650 12 1 0.000001981 -0.000020940 0.000001359 13 1 -0.000014223 -0.000008389 -0.000013552 14 1 -0.000011766 0.000024793 -0.000022119 15 8 -0.000015137 -0.000019217 -0.000112089 16 1 0.000059430 -0.000028526 -0.000052262 17 1 0.000037826 0.000052283 0.000009761 18 16 -0.000001195 0.000044610 0.000070716 19 8 0.000014446 -0.000015785 -0.000002584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153650 RMS 0.000042371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070867 RMS 0.000020236 Search for a local minimum. Step number 7 out of a maximum of 111 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 1 2 3 4 5 6 7 DE= -9.96D-07 DEPred=-7.28D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.60D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01016 0.01328 0.01760 0.02020 Eigenvalues --- 0.02098 0.02102 0.02119 0.02121 0.02136 Eigenvalues --- 0.02193 0.04296 0.06284 0.06711 0.06878 Eigenvalues --- 0.07250 0.10573 0.11343 0.11464 0.12740 Eigenvalues --- 0.15069 0.16000 0.16013 0.16035 0.16089 Eigenvalues --- 0.19195 0.22005 0.22119 0.22603 0.22940 Eigenvalues --- 0.23233 0.24721 0.29858 0.32027 0.32904 Eigenvalues --- 0.33252 0.34103 0.34902 0.34942 0.35022 Eigenvalues --- 0.35194 0.36116 0.39404 0.42840 0.43783 Eigenvalues --- 0.44669 0.45531 0.46594 0.49400 0.60505 Eigenvalues --- 0.89869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.15263960D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76550 -0.89163 0.07531 0.04730 0.00352 Iteration 1 RMS(Cart)= 0.00238016 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63753 -0.00004 0.00004 -0.00020 -0.00016 2.63736 R2 2.64459 0.00000 0.00012 -0.00016 -0.00004 2.64455 R3 2.05838 0.00000 -0.00002 -0.00002 -0.00003 2.05835 R4 2.65549 0.00003 0.00008 0.00001 0.00009 2.65559 R5 2.05668 0.00000 -0.00002 -0.00001 -0.00003 2.05665 R6 2.66203 -0.00001 -0.00015 -0.00007 -0.00022 2.66182 R7 2.80346 -0.00004 0.00004 0.00008 0.00012 2.80359 R8 2.64699 0.00000 0.00009 -0.00004 0.00005 2.64704 R9 2.83877 0.00004 -0.00003 0.00015 0.00012 2.83889 R10 2.63845 -0.00002 0.00003 -0.00015 -0.00012 2.63833 R11 2.05893 -0.00002 0.00006 -0.00007 -0.00001 2.05892 R12 2.05691 -0.00001 0.00002 -0.00005 -0.00003 2.05688 R13 2.10282 0.00005 0.00049 -0.00009 0.00041 2.10322 R14 2.08987 -0.00006 -0.00013 0.00004 -0.00009 2.08978 R15 3.48017 -0.00002 -0.00030 -0.00010 -0.00040 3.47976 R16 2.09519 0.00003 0.00012 0.00007 0.00019 2.09537 R17 2.70733 0.00006 -0.00029 0.00008 -0.00021 2.70712 R18 2.09226 -0.00007 -0.00020 0.00000 -0.00021 2.09205 R19 3.17365 -0.00001 0.00010 -0.00001 0.00009 3.17373 R20 2.76822 -0.00001 0.00008 0.00000 0.00008 2.76830 A1 2.09817 0.00001 -0.00001 0.00001 0.00000 2.09816 A2 2.09211 0.00000 -0.00005 0.00004 -0.00001 2.09210 A3 2.09291 -0.00001 0.00007 -0.00005 0.00002 2.09292 A4 2.09938 0.00000 0.00004 0.00005 0.00009 2.09946 A5 2.08981 0.00002 -0.00003 0.00001 -0.00002 2.08979 A6 2.09396 -0.00001 -0.00001 -0.00006 -0.00007 2.09390 A7 2.08257 -0.00001 -0.00006 -0.00006 -0.00012 2.08245 A8 2.09794 -0.00001 -0.00032 -0.00024 -0.00055 2.09739 A9 2.10227 0.00002 0.00037 0.00030 0.00066 2.10294 A10 2.09496 0.00001 0.00010 -0.00002 0.00008 2.09503 A11 2.08000 -0.00002 0.00023 0.00012 0.00035 2.08035 A12 2.10753 0.00001 -0.00032 -0.00009 -0.00041 2.10712 A13 2.09837 -0.00001 -0.00003 0.00003 0.00000 2.09837 A14 2.09340 0.00001 0.00006 -0.00001 0.00004 2.09345 A15 2.09141 0.00000 -0.00003 -0.00001 -0.00004 2.09137 A16 2.09273 0.00001 -0.00004 0.00001 -0.00003 2.09271 A17 2.09534 -0.00001 0.00006 -0.00005 0.00001 2.09535 A18 2.09510 0.00000 -0.00002 0.00004 0.00002 2.09512 A19 1.91850 0.00001 -0.00042 -0.00003 -0.00045 1.91805 A20 1.96305 -0.00003 -0.00018 -0.00023 -0.00041 1.96264 A21 1.97889 0.00001 0.00055 0.00042 0.00097 1.97986 A22 1.82833 -0.00001 0.00030 -0.00010 0.00021 1.82854 A23 1.89545 -0.00001 0.00025 -0.00012 0.00013 1.89557 A24 1.87233 0.00003 -0.00051 0.00001 -0.00049 1.87184 A25 1.97773 0.00002 -0.00050 0.00018 -0.00031 1.97742 A26 1.90119 0.00001 0.00030 0.00005 0.00035 1.90154 A27 1.96528 -0.00004 0.00013 -0.00024 -0.00011 1.96517 A28 1.79477 -0.00002 0.00021 -0.00017 0.00003 1.79480 A29 1.90193 0.00002 -0.00007 0.00006 -0.00001 1.90193 A30 1.91493 0.00003 -0.00006 0.00013 0.00007 1.91500 A31 2.08533 -0.00003 -0.00013 -0.00019 -0.00032 2.08501 A32 1.77588 0.00002 0.00022 0.00017 0.00038 1.77627 A33 1.80216 -0.00002 0.00026 -0.00008 0.00018 1.80234 A34 1.91189 0.00003 -0.00028 -0.00001 -0.00029 1.91159 D1 -0.00460 0.00000 0.00018 -0.00014 0.00004 -0.00456 D2 -3.13741 0.00000 0.00015 -0.00009 0.00007 -3.13735 D3 3.13553 0.00000 0.00003 0.00011 0.00015 3.13568 D4 0.00271 0.00000 0.00001 0.00017 0.00018 0.00289 D5 -0.01153 0.00001 -0.00012 0.00035 0.00023 -0.01130 D6 3.13592 0.00001 -0.00019 0.00030 0.00011 3.13604 D7 3.13153 0.00000 0.00002 0.00009 0.00011 3.13165 D8 -0.00421 0.00001 -0.00004 0.00005 0.00000 -0.00420 D9 0.01833 -0.00001 -0.00023 -0.00023 -0.00046 0.01786 D10 -3.09282 -0.00001 -0.00002 -0.00009 -0.00012 -3.09294 D11 -3.13206 -0.00001 -0.00021 -0.00029 -0.00049 -3.13256 D12 0.03997 -0.00001 0.00000 -0.00015 -0.00015 0.03983 D13 -0.01610 0.00002 0.00024 0.00040 0.00063 -0.01547 D14 3.08559 0.00002 0.00057 0.00055 0.00113 3.08672 D15 3.09497 0.00001 0.00001 0.00025 0.00026 3.09524 D16 -0.08652 0.00001 0.00035 0.00041 0.00076 -0.08577 D17 1.70315 -0.00003 -0.00278 -0.00197 -0.00475 1.69839 D18 -0.32672 0.00000 -0.00277 -0.00170 -0.00447 -0.33119 D19 -2.45496 -0.00002 -0.00238 -0.00186 -0.00424 -2.45920 D20 -1.40766 -0.00002 -0.00256 -0.00183 -0.00439 -1.41204 D21 2.84566 0.00000 -0.00255 -0.00155 -0.00411 2.84156 D22 0.71743 -0.00002 -0.00216 -0.00171 -0.00387 0.71355 D23 0.00016 -0.00001 -0.00018 -0.00019 -0.00038 -0.00022 D24 3.13932 0.00000 -0.00028 -0.00011 -0.00038 3.13894 D25 -3.10089 -0.00001 -0.00054 -0.00036 -0.00089 -3.10179 D26 0.03827 -0.00001 -0.00063 -0.00027 -0.00090 0.03737 D27 -2.82784 0.00000 0.00060 0.00042 0.00102 -2.82682 D28 -0.84171 -0.00001 0.00076 0.00034 0.00110 -0.84060 D29 1.28665 0.00000 0.00098 0.00039 0.00137 1.28802 D30 0.27355 0.00001 0.00095 0.00058 0.00153 0.27508 D31 2.25969 -0.00001 0.00111 0.00050 0.00161 2.26130 D32 -1.89514 0.00001 0.00133 0.00055 0.00188 -1.89326 D33 0.01372 0.00000 0.00013 -0.00018 -0.00005 0.01366 D34 -3.13373 -0.00001 0.00019 -0.00013 0.00006 -3.13367 D35 -3.12545 -0.00001 0.00022 -0.00027 -0.00005 -3.12549 D36 0.01029 -0.00001 0.00028 -0.00022 0.00006 0.01036 D37 -0.42838 0.00002 0.00255 0.00209 0.00464 -0.42375 D38 -2.41073 -0.00001 0.00269 0.00207 0.00476 -2.40597 D39 1.70953 0.00003 0.00256 0.00225 0.00481 1.71434 D40 -0.27282 0.00000 0.00270 0.00223 0.00494 -0.26788 D41 -2.60645 0.00003 0.00278 0.00209 0.00487 -2.60158 D42 1.69439 0.00000 0.00292 0.00207 0.00499 1.69938 D43 1.09961 0.00000 0.00011 0.00045 0.00056 1.10017 D44 -3.08075 0.00001 -0.00021 0.00059 0.00038 -3.08038 D45 -1.05897 0.00003 -0.00021 0.00063 0.00042 -1.05855 D46 -0.45535 0.00000 -0.00163 -0.00155 -0.00318 -0.45853 D47 1.44367 -0.00001 -0.00134 -0.00157 -0.00291 1.44076 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012292 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-4.209757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008992 -1.037624 -0.160888 2 6 0 1.720341 -1.548709 0.000228 3 6 0 0.633443 -0.680688 0.200214 4 6 0 0.855234 0.710240 0.214578 5 6 0 2.151255 1.215335 0.049297 6 6 0 3.227541 0.344290 -0.129886 7 1 0 -0.941267 -1.255797 1.524289 8 1 0 3.847263 -1.716962 -0.309965 9 1 0 1.559853 -2.624930 -0.021247 10 6 0 -0.725474 -1.228696 0.432769 11 6 0 -0.317770 1.637891 0.357242 12 1 0 2.320771 2.291565 0.058172 13 1 0 4.234376 0.739802 -0.250645 14 1 0 -0.094630 2.678244 0.045212 15 8 0 -1.339484 1.241197 -0.565212 16 1 0 -0.727412 1.650593 1.385654 17 1 0 -0.819716 -2.279286 0.100627 18 16 0 -2.055293 -0.269666 -0.405466 19 8 0 -3.112685 -0.205990 0.606397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395632 0.000000 3 C 2.429204 1.405276 0.000000 4 C 2.799049 2.428416 1.408573 0.000000 5 C 2.419859 2.797863 2.433400 1.400753 0.000000 6 C 1.399433 2.423227 2.808717 2.424956 1.396144 7 H 4.300229 3.081025 2.136267 2.967838 4.224428 8 H 1.089230 2.155998 3.415082 3.888276 3.406447 9 H 2.153844 1.088333 2.165030 3.416937 3.886177 10 C 3.786182 2.504299 1.483594 2.511119 3.794194 11 C 4.300487 3.799444 2.511030 1.502274 2.523780 12 H 3.406631 3.887361 3.420751 2.161677 1.089534 13 H 2.160755 3.408898 3.897150 3.411144 2.157658 14 H 4.845888 4.600356 3.440427 2.191796 2.680321 15 O 4.926028 4.179214 2.858664 2.388886 3.544509 16 H 4.855823 4.259863 2.948231 2.181846 3.203439 17 H 4.033500 2.644941 2.162662 3.428660 4.587122 18 S 5.128018 4.006988 2.786591 3.133024 4.484093 19 O 6.225373 5.052571 3.797867 4.091134 5.480838 6 7 8 9 10 6 C 0.000000 7 H 4.761884 0.000000 8 H 2.159918 5.148512 0.000000 9 H 3.407236 3.243271 2.477904 0.000000 10 C 4.291526 1.112977 4.658324 2.716306 0.000000 11 C 3.805250 3.181851 5.389592 4.673367 2.896420 12 H 2.156264 5.037278 4.305112 4.975663 4.670350 13 H 1.088452 5.824095 2.487783 4.304313 5.379791 14 H 4.063843 4.287323 5.914601 5.555662 3.976474 15 O 4.674576 3.280179 5.976470 4.863022 2.733742 16 H 4.432261 2.917544 5.928170 5.048866 3.032870 17 H 4.828725 1.757588 4.718632 2.407628 1.105866 18 S 5.325526 2.436691 6.078154 4.331763 1.841411 19 O 6.406511 2.580635 7.180781 5.298850 2.602854 11 12 13 14 15 11 C 0.000000 12 H 2.734708 0.000000 13 H 4.679542 2.482986 0.000000 14 H 1.108823 2.446192 4.752408 0.000000 15 O 1.432545 3.858671 5.605199 1.996842 0.000000 16 H 1.107067 3.385922 5.303428 1.803680 2.085213 17 H 3.957534 5.545912 5.897638 5.010581 3.620401 18 S 2.690629 5.091640 6.372043 3.568961 1.679467 19 O 3.357607 6.005062 7.457100 4.212171 2.571237 16 17 18 19 16 H 0.000000 17 H 4.135670 0.000000 18 S 2.942579 2.412748 0.000000 19 O 3.121485 3.132421 1.464922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997051 -0.932252 -0.164260 2 6 0 1.723820 -1.490252 -0.040536 3 6 0 0.605270 -0.665001 0.165885 4 6 0 0.779979 0.731453 0.224783 5 6 0 2.060843 1.283838 0.096849 6 6 0 3.168550 0.454595 -0.089054 7 1 0 -0.970690 -1.331103 1.445062 8 1 0 3.859980 -1.578747 -0.318592 9 1 0 1.599924 -2.570072 -0.096270 10 6 0 -0.738106 -1.264342 0.358708 11 6 0 -0.425681 1.615137 0.374167 12 1 0 2.193967 2.364341 0.140147 13 1 0 4.163380 0.886613 -0.180712 14 1 0 -0.232518 2.671142 0.096626 15 8 0 -1.418279 1.212555 -0.577076 16 1 0 -0.852283 1.583611 1.395252 17 1 0 -0.791583 -2.307102 -0.005615 18 16 0 -2.085483 -0.325247 -0.474041 19 8 0 -3.160823 -0.326778 0.520765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254970 0.6886212 0.5673252 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 341.0967548949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000051 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789671603986E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9977 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 -0.000015504 -0.000029888 -0.000012936 2 6 0.000050990 -0.000034426 0.000017405 3 6 -0.000105498 -0.000016824 -0.000006715 4 6 -0.000004541 0.000019685 -0.000008260 5 6 0.000012930 0.000036647 -0.000013112 6 6 0.000026755 0.000034882 0.000019250 7 1 -0.000016239 -0.000031662 -0.000043770 8 1 0.000021416 -0.000004868 0.000003484 9 1 -0.000014144 -0.000016627 0.000008231 10 6 0.000015596 0.000021873 0.000014651 11 6 0.000029014 0.000064126 0.000110522 12 1 -0.000003712 -0.000016442 0.000008468 13 1 -0.000002942 -0.000004892 -0.000016998 14 1 -0.000032048 -0.000003933 -0.000011637 15 8 -0.000031245 -0.000067128 -0.000130694 16 1 0.000035755 -0.000029829 0.000000829 17 1 0.000036665 0.000003551 0.000019048 18 16 -0.000030748 0.000104785 0.000048436 19 8 0.000027502 -0.000029025 -0.000006203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130694 RMS 0.000039259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087644 RMS 0.000020808 Search for a local minimum. Step number 8 out of a maximum of 111 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 1 2 3 4 5 6 7 8 DE= -6.72D-07 DEPred=-4.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00928 0.01309 0.01762 0.01998 Eigenvalues --- 0.02098 0.02102 0.02119 0.02135 0.02136 Eigenvalues --- 0.02195 0.04285 0.06280 0.06712 0.06794 Eigenvalues --- 0.07250 0.10602 0.11311 0.11580 0.12245 Eigenvalues --- 0.15242 0.15985 0.16003 0.16029 0.16114 Eigenvalues --- 0.19325 0.21997 0.22216 0.22396 0.22971 Eigenvalues --- 0.23044 0.24808 0.30584 0.32328 0.33023 Eigenvalues --- 0.33097 0.34161 0.34913 0.34970 0.35018 Eigenvalues --- 0.35268 0.36115 0.39867 0.43021 0.43866 Eigenvalues --- 0.44478 0.45859 0.47363 0.49446 0.64950 Eigenvalues --- 0.90032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.05384158D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.97568 -1.04388 -0.21004 0.27618 0.00206 Iteration 1 RMS(Cart)= 0.00225741 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 0.00002 -0.00012 0.00006 -0.00006 2.63730 R2 2.64455 0.00005 -0.00001 0.00015 0.00013 2.64468 R3 2.05835 0.00002 0.00000 0.00004 0.00005 2.05839 R4 2.65559 0.00006 0.00021 -0.00002 0.00019 2.65578 R5 2.05665 0.00002 0.00001 0.00002 0.00003 2.05668 R6 2.66182 0.00004 -0.00005 -0.00004 -0.00009 2.66173 R7 2.80359 -0.00004 0.00005 -0.00002 0.00003 2.80362 R8 2.64704 0.00003 0.00005 0.00008 0.00013 2.64717 R9 2.83889 0.00001 0.00020 -0.00017 0.00003 2.83892 R10 2.63833 0.00002 -0.00008 0.00008 0.00000 2.63833 R11 2.05892 -0.00002 -0.00005 0.00001 -0.00004 2.05888 R12 2.05688 0.00000 -0.00005 0.00004 -0.00001 2.05687 R13 2.10322 -0.00004 0.00032 -0.00020 0.00012 2.10334 R14 2.08978 -0.00001 -0.00017 0.00014 -0.00003 2.08975 R15 3.47976 0.00001 -0.00025 0.00005 -0.00020 3.47956 R16 2.09537 -0.00001 0.00016 -0.00009 0.00007 2.09544 R17 2.70712 0.00009 0.00002 0.00003 0.00005 2.70717 R18 2.09205 -0.00001 -0.00027 0.00012 -0.00015 2.09190 R19 3.17373 -0.00004 0.00001 -0.00012 -0.00011 3.17362 R20 2.76830 -0.00003 0.00003 0.00000 0.00003 2.76834 A1 2.09816 0.00000 0.00002 -0.00003 -0.00001 2.09816 A2 2.09210 0.00001 0.00002 0.00004 0.00006 2.09216 A3 2.09292 -0.00001 -0.00004 -0.00001 -0.00006 2.09287 A4 2.09946 -0.00001 0.00004 0.00004 0.00009 2.09955 A5 2.08979 0.00002 0.00004 0.00003 0.00008 2.08987 A6 2.09390 -0.00001 -0.00009 -0.00008 -0.00016 2.09373 A7 2.08245 0.00000 -0.00014 0.00002 -0.00012 2.08233 A8 2.09739 -0.00001 -0.00039 -0.00017 -0.00057 2.09682 A9 2.10294 0.00002 0.00052 0.00016 0.00067 2.10361 A10 2.09503 0.00000 0.00010 -0.00001 0.00009 2.09512 A11 2.08035 -0.00001 0.00011 0.00008 0.00019 2.08054 A12 2.10712 0.00001 -0.00020 -0.00006 -0.00026 2.10686 A13 2.09837 0.00000 -0.00003 0.00003 0.00000 2.09837 A14 2.09345 0.00000 0.00006 -0.00007 -0.00001 2.09344 A15 2.09137 0.00000 -0.00003 0.00003 0.00000 2.09138 A16 2.09271 0.00001 0.00002 -0.00006 -0.00004 2.09266 A17 2.09535 -0.00001 -0.00004 0.00001 -0.00002 2.09532 A18 2.09512 0.00000 0.00002 0.00004 0.00006 2.09518 A19 1.91805 0.00003 -0.00013 0.00004 -0.00008 1.91797 A20 1.96264 -0.00003 -0.00047 -0.00013 -0.00060 1.96205 A21 1.97986 0.00000 0.00068 0.00024 0.00092 1.98078 A22 1.82854 -0.00002 -0.00005 -0.00007 -0.00012 1.82842 A23 1.89557 -0.00001 0.00001 -0.00010 -0.00009 1.89548 A24 1.87184 0.00004 -0.00009 -0.00001 -0.00010 1.87174 A25 1.97742 0.00003 -0.00006 0.00017 0.00011 1.97753 A26 1.90154 -0.00001 0.00010 -0.00008 0.00002 1.90156 A27 1.96517 -0.00004 -0.00029 -0.00007 -0.00036 1.96480 A28 1.79480 -0.00003 -0.00012 -0.00001 -0.00014 1.79467 A29 1.90193 0.00001 0.00012 0.00009 0.00021 1.90213 A30 1.91500 0.00003 0.00029 -0.00009 0.00020 1.91519 A31 2.08501 -0.00002 -0.00037 -0.00011 -0.00048 2.08452 A32 1.77627 0.00002 0.00030 -0.00002 0.00028 1.77654 A33 1.80234 -0.00004 0.00006 -0.00016 -0.00011 1.80223 A34 1.91159 0.00003 -0.00001 0.00004 0.00003 1.91163 D1 -0.00456 0.00000 0.00018 0.00002 0.00020 -0.00436 D2 -3.13735 0.00000 0.00012 0.00004 0.00017 -3.13718 D3 3.13568 0.00000 0.00026 -0.00018 0.00008 3.13576 D4 0.00289 0.00000 0.00020 -0.00015 0.00005 0.00294 D5 -0.01130 0.00000 0.00028 0.00001 0.00029 -0.01101 D6 3.13604 0.00001 0.00032 0.00006 0.00038 3.13641 D7 3.13165 0.00001 0.00020 0.00021 0.00041 3.13206 D8 -0.00420 0.00001 0.00024 0.00026 0.00050 -0.00370 D9 0.01786 -0.00001 -0.00076 0.00002 -0.00074 0.01712 D10 -3.09294 -0.00001 -0.00037 -0.00011 -0.00048 -3.09342 D11 -3.13256 -0.00001 -0.00070 0.00000 -0.00071 -3.13326 D12 0.03983 -0.00001 -0.00031 -0.00014 -0.00045 0.03938 D13 -0.01547 0.00001 0.00088 -0.00009 0.00080 -0.01467 D14 3.08672 0.00002 0.00127 0.00005 0.00132 3.08804 D15 3.09524 0.00001 0.00047 0.00004 0.00052 3.09575 D16 -0.08577 0.00002 0.00086 0.00018 0.00104 -0.08473 D17 1.69839 -0.00001 -0.00369 -0.00093 -0.00462 1.69378 D18 -0.33119 0.00001 -0.00326 -0.00079 -0.00405 -0.33524 D19 -2.45920 -0.00001 -0.00330 -0.00086 -0.00416 -2.46335 D20 -1.41204 -0.00001 -0.00328 -0.00106 -0.00434 -1.41638 D21 2.84156 0.00001 -0.00285 -0.00092 -0.00377 2.83778 D22 0.71355 -0.00001 -0.00289 -0.00099 -0.00388 0.70967 D23 -0.00022 0.00000 -0.00043 0.00011 -0.00031 -0.00053 D24 3.13894 0.00000 -0.00032 0.00008 -0.00023 3.13870 D25 -3.10179 -0.00001 -0.00083 -0.00003 -0.00086 -3.10264 D26 0.03737 0.00000 -0.00072 -0.00006 -0.00078 0.03659 D27 -2.82682 0.00001 0.00047 0.00011 0.00058 -2.82624 D28 -0.84060 -0.00001 0.00034 0.00014 0.00048 -0.84012 D29 1.28802 0.00000 0.00059 -0.00008 0.00051 1.28853 D30 0.27508 0.00001 0.00087 0.00025 0.00111 0.27620 D31 2.26130 0.00000 0.00074 0.00028 0.00102 2.26232 D32 -1.89326 0.00000 0.00099 0.00006 0.00104 -1.89222 D33 0.01366 0.00000 -0.00016 -0.00007 -0.00023 0.01343 D34 -3.13367 -0.00001 -0.00020 -0.00012 -0.00032 -3.13399 D35 -3.12549 -0.00001 -0.00027 -0.00004 -0.00031 -3.12581 D36 0.01036 -0.00001 -0.00031 -0.00009 -0.00040 0.00995 D37 -0.42375 0.00001 0.00338 0.00142 0.00479 -0.41895 D38 -2.40597 -0.00002 0.00326 0.00143 0.00470 -2.40127 D39 1.71434 0.00003 0.00368 0.00156 0.00524 1.71958 D40 -0.26788 0.00000 0.00357 0.00158 0.00515 -0.26274 D41 -2.60158 0.00002 0.00358 0.00142 0.00501 -2.59657 D42 1.69938 0.00000 0.00347 0.00144 0.00491 1.70429 D43 1.10017 0.00000 0.00079 0.00063 0.00141 1.10159 D44 -3.08038 0.00002 0.00069 0.00078 0.00147 -3.07890 D45 -1.05855 0.00003 0.00089 0.00083 0.00172 -1.05683 D46 -0.45853 0.00000 -0.00247 -0.00128 -0.00375 -0.46228 D47 1.44076 -0.00002 -0.00228 -0.00146 -0.00373 1.43703 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011787 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-2.588579D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009103 -1.037600 -0.159498 2 6 0 1.720405 -1.548659 0.001066 3 6 0 0.633112 -0.680601 0.199450 4 6 0 0.854926 0.710279 0.213632 5 6 0 2.151054 1.215447 0.048835 6 6 0 3.227527 0.344424 -0.129320 7 1 0 -0.940749 -1.260659 1.522378 8 1 0 3.847606 -1.716947 -0.307394 9 1 0 1.559953 -2.624916 -0.019589 10 6 0 -0.725702 -1.229435 0.430755 11 6 0 -0.317885 1.638209 0.356254 12 1 0 2.320461 2.291676 0.057365 13 1 0 4.234371 0.739924 -0.250003 14 1 0 -0.094819 2.678409 0.043530 15 8 0 -1.340040 1.241222 -0.565623 16 1 0 -0.726822 1.651260 1.384854 17 1 0 -0.819408 -2.278906 0.095000 18 16 0 -2.057002 -0.268719 -0.402953 19 8 0 -3.110753 -0.203600 0.612634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395602 0.000000 3 C 2.429325 1.405377 0.000000 4 C 2.799069 2.428382 1.408528 0.000000 5 C 2.419891 2.797861 2.433481 1.400822 0.000000 6 C 1.399504 2.423259 2.808871 2.425016 1.396142 7 H 4.298812 3.078810 2.136269 2.970161 4.226307 8 H 1.089254 2.156027 3.415241 3.888320 3.406483 9 H 2.153876 1.088348 2.165034 3.416868 3.886190 10 C 3.786022 2.503992 1.483609 2.511577 3.794606 11 C 4.300558 3.799593 2.511147 1.502291 2.523666 12 H 3.406661 3.887340 3.420784 2.161719 1.089513 13 H 2.160803 3.408912 3.897302 3.411230 2.157692 14 H 4.846058 4.600538 3.440515 2.191914 2.680342 15 O 4.926765 4.179820 2.858683 2.388936 3.544850 16 H 4.855114 4.259492 2.948251 2.181543 3.202663 17 H 4.032753 2.644377 2.162244 3.428220 4.586532 18 S 5.129899 4.008775 2.787337 3.133359 4.484930 19 O 6.224498 5.052057 3.796680 4.089130 5.478885 6 7 8 9 10 6 C 0.000000 7 H 4.762239 0.000000 8 H 2.159968 5.146320 0.000000 9 H 3.407320 3.239193 2.478023 0.000000 10 C 4.291705 1.113041 4.658077 2.715584 0.000000 11 C 3.805207 3.186100 5.389695 4.673518 2.897455 12 H 2.156248 5.039923 4.305146 4.975658 4.670840 13 H 1.088449 5.824563 2.487790 4.304388 5.379975 14 H 4.063908 4.291718 5.914814 5.555854 3.977336 15 O 4.675176 3.283076 5.977384 4.863655 2.733921 16 H 4.431413 2.923003 5.927387 5.048513 3.034586 17 H 4.828028 1.757543 4.717916 2.407117 1.105849 18 S 5.327013 2.436568 6.080369 4.333705 1.841304 19 O 6.405046 2.579519 7.180211 5.298865 2.602668 11 12 13 14 15 11 C 0.000000 12 H 2.734451 0.000000 13 H 4.679476 2.483035 0.000000 14 H 1.108860 2.446085 4.752449 0.000000 15 O 1.432570 3.858864 5.605798 1.996784 0.000000 16 H 1.106986 3.385010 5.302521 1.803777 2.085312 17 H 3.957722 5.545305 5.896867 5.010254 3.619223 18 S 2.690222 5.092121 6.373549 3.568623 1.679410 19 O 3.355310 6.002733 7.455550 4.210191 2.571230 16 17 18 19 16 H 0.000000 17 H 4.137451 0.000000 18 S 2.941420 2.412560 0.000000 19 O 3.117684 3.134501 1.464940 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997748 -0.931611 -0.162864 2 6 0 1.724594 -1.490014 -0.040523 3 6 0 0.605343 -0.665134 0.164257 4 6 0 0.779637 0.731300 0.223787 5 6 0 2.060487 1.284196 0.097173 6 6 0 3.168688 0.455378 -0.087672 7 1 0 -0.969923 -1.337263 1.441138 8 1 0 3.861148 -1.577804 -0.315991 9 1 0 1.601066 -2.569902 -0.096064 10 6 0 -0.737785 -1.265760 0.354925 11 6 0 -0.426164 1.614831 0.373102 12 1 0 2.193168 2.364721 0.140754 13 1 0 4.163437 0.887728 -0.178607 14 1 0 -0.233257 2.670907 0.095503 15 8 0 -1.418682 1.212133 -0.578212 16 1 0 -0.852498 1.583004 1.394202 17 1 0 -0.790238 -2.307097 -0.013541 18 16 0 -2.086703 -0.325127 -0.473344 19 8 0 -3.158935 -0.326056 0.524838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254421 0.6885690 0.5672745 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 341.0956090216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 -0.000044 -0.000078 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789676274899E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9977 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 -0.000010885 0.000003096 0.000001233 2 6 0.000034791 -0.000005708 -0.000001166 3 6 -0.000039127 -0.000012293 0.000002362 4 6 0.000001048 0.000032667 -0.000007099 5 6 0.000015736 -0.000019970 -0.000011859 6 6 -0.000012547 0.000008140 0.000007272 7 1 -0.000009988 -0.000008369 -0.000058133 8 1 0.000007340 0.000002922 0.000001571 9 1 -0.000002153 -0.000010042 -0.000001458 10 6 0.000029655 0.000017946 0.000061640 11 6 0.000059894 0.000069473 0.000035342 12 1 -0.000005070 -0.000009761 0.000008398 13 1 -0.000005810 -0.000005197 -0.000007062 14 1 -0.000023121 -0.000022081 0.000006456 15 8 -0.000032035 -0.000083498 -0.000086743 16 1 -0.000000409 -0.000009298 0.000033487 17 1 0.000009300 -0.000024834 0.000006797 18 16 -0.000029151 0.000098591 0.000005954 19 8 0.000012533 -0.000021783 0.000003007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098591 RMS 0.000030700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073939 RMS 0.000014890 Search for a local minimum. Step number 9 out of a maximum of 111 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 1 2 3 4 5 6 7 8 9 DE= -4.67D-07 DEPred=-2.59D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00836 0.01340 0.01800 0.01942 Eigenvalues --- 0.02097 0.02101 0.02121 0.02132 0.02138 Eigenvalues --- 0.02148 0.04321 0.06177 0.06627 0.06710 Eigenvalues --- 0.07257 0.10663 0.10691 0.11432 0.11913 Eigenvalues --- 0.14722 0.15962 0.16002 0.16020 0.16109 Eigenvalues --- 0.18609 0.22001 0.22179 0.22532 0.22942 Eigenvalues --- 0.23414 0.24744 0.31208 0.32660 0.33001 Eigenvalues --- 0.33810 0.34302 0.34914 0.34982 0.35031 Eigenvalues --- 0.35292 0.36205 0.39736 0.42814 0.43477 Eigenvalues --- 0.44791 0.45770 0.46066 0.50473 0.65135 Eigenvalues --- 0.89779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.32474467D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66598 -0.77444 -0.21716 0.44293 -0.11732 Iteration 1 RMS(Cart)= 0.00094830 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 -0.00001 -0.00006 -0.00001 -0.00007 2.63723 R2 2.64468 -0.00001 0.00004 -0.00004 0.00000 2.64468 R3 2.05839 0.00000 0.00004 -0.00002 0.00002 2.05841 R4 2.65578 0.00003 0.00003 0.00008 0.00011 2.65589 R5 2.05668 0.00001 0.00001 0.00002 0.00003 2.05671 R6 2.66173 0.00002 -0.00002 0.00003 0.00001 2.66174 R7 2.80362 -0.00002 -0.00003 0.00001 -0.00002 2.80360 R8 2.64717 -0.00001 0.00003 -0.00002 0.00001 2.64718 R9 2.83892 0.00000 -0.00001 0.00002 0.00001 2.83892 R10 2.63833 -0.00002 -0.00001 -0.00007 -0.00008 2.63825 R11 2.05888 -0.00001 -0.00005 0.00001 -0.00004 2.05884 R12 2.05687 -0.00001 -0.00001 -0.00002 -0.00002 2.05684 R13 2.10334 -0.00005 -0.00011 -0.00001 -0.00012 2.10322 R14 2.08975 0.00002 0.00002 0.00005 0.00007 2.08982 R15 3.47956 0.00003 0.00001 0.00009 0.00011 3.47967 R16 2.09544 -0.00003 -0.00002 -0.00008 -0.00010 2.09535 R17 2.70717 0.00007 0.00014 0.00008 0.00023 2.70739 R18 2.09190 0.00003 -0.00003 0.00009 0.00006 2.09196 R19 3.17362 -0.00005 -0.00012 -0.00011 -0.00023 3.17339 R20 2.76834 -0.00001 -0.00002 0.00002 0.00001 2.76834 A1 2.09816 0.00000 0.00000 -0.00001 0.00000 2.09816 A2 2.09216 0.00001 0.00005 0.00001 0.00007 2.09223 A3 2.09287 -0.00001 -0.00006 -0.00001 -0.00007 2.09280 A4 2.09955 0.00000 0.00004 0.00000 0.00004 2.09959 A5 2.08987 0.00000 0.00007 -0.00005 0.00002 2.08989 A6 2.09373 0.00000 -0.00011 0.00005 -0.00006 2.09367 A7 2.08233 -0.00001 -0.00004 -0.00002 -0.00006 2.08227 A8 2.09682 0.00000 -0.00020 -0.00001 -0.00022 2.09660 A9 2.10361 0.00000 0.00025 0.00004 0.00028 2.10389 A10 2.09512 -0.00001 0.00003 -0.00003 0.00000 2.09512 A11 2.08054 0.00000 -0.00001 0.00005 0.00004 2.08058 A12 2.10686 0.00001 -0.00001 -0.00003 -0.00004 2.10682 A13 2.09837 0.00001 0.00000 0.00004 0.00004 2.09841 A14 2.09344 -0.00001 -0.00002 -0.00004 -0.00006 2.09338 A15 2.09138 0.00000 0.00002 0.00000 0.00002 2.09140 A16 2.09266 0.00001 -0.00002 0.00002 0.00000 2.09266 A17 2.09532 -0.00001 -0.00003 -0.00001 -0.00004 2.09529 A18 2.09518 0.00000 0.00005 -0.00001 0.00004 2.09522 A19 1.91797 0.00002 0.00015 0.00000 0.00015 1.91811 A20 1.96205 -0.00001 -0.00028 0.00003 -0.00025 1.96180 A21 1.98078 -0.00001 0.00029 0.00008 0.00037 1.98115 A22 1.82842 -0.00001 -0.00021 0.00003 -0.00018 1.82824 A23 1.89548 -0.00001 -0.00015 -0.00006 -0.00021 1.89528 A24 1.87174 0.00001 0.00016 -0.00009 0.00007 1.87181 A25 1.97753 0.00002 0.00027 -0.00004 0.00023 1.97776 A26 1.90156 -0.00001 -0.00014 -0.00011 -0.00025 1.90131 A27 1.96480 -0.00001 -0.00026 0.00010 -0.00016 1.96465 A28 1.79467 -0.00001 -0.00014 0.00008 -0.00006 1.79460 A29 1.90213 0.00000 0.00018 -0.00005 0.00013 1.90226 A30 1.91519 0.00001 0.00011 0.00001 0.00012 1.91532 A31 2.08452 0.00000 -0.00024 -0.00004 -0.00028 2.08424 A32 1.77654 0.00001 0.00004 -0.00002 0.00002 1.77656 A33 1.80223 -0.00003 -0.00019 -0.00001 -0.00020 1.80203 A34 1.91163 0.00002 0.00016 0.00007 0.00023 1.91186 D1 -0.00436 0.00000 0.00005 -0.00002 0.00003 -0.00433 D2 -3.13718 0.00000 0.00008 -0.00010 -0.00002 -3.13720 D3 3.13576 0.00000 0.00000 0.00001 0.00001 3.13577 D4 0.00294 0.00000 0.00003 -0.00007 -0.00004 0.00290 D5 -0.01101 0.00000 0.00023 -0.00003 0.00020 -0.01081 D6 3.13641 0.00000 0.00031 -0.00001 0.00030 3.13672 D7 3.13206 0.00000 0.00028 -0.00006 0.00022 3.13228 D8 -0.00370 0.00000 0.00036 -0.00004 0.00032 -0.00338 D9 0.01712 0.00000 -0.00035 0.00006 -0.00030 0.01683 D10 -3.09342 -0.00001 -0.00032 0.00002 -0.00029 -3.09371 D11 -3.13326 0.00000 -0.00038 0.00014 -0.00024 -3.13351 D12 0.03938 0.00000 -0.00034 0.00011 -0.00024 0.03914 D13 -0.01467 0.00000 0.00038 -0.00005 0.00034 -0.01433 D14 3.08804 0.00001 0.00053 -0.00015 0.00038 3.08842 D15 3.09575 0.00001 0.00034 -0.00002 0.00032 3.09607 D16 -0.08473 0.00001 0.00049 -0.00012 0.00037 -0.08436 D17 1.69378 0.00000 -0.00149 -0.00024 -0.00173 1.69205 D18 -0.33524 0.00001 -0.00115 -0.00030 -0.00145 -0.33669 D19 -2.46335 0.00000 -0.00137 -0.00027 -0.00163 -2.46499 D20 -1.41638 0.00000 -0.00144 -0.00028 -0.00172 -1.41810 D21 2.83778 0.00001 -0.00111 -0.00033 -0.00144 2.83635 D22 0.70967 0.00000 -0.00132 -0.00030 -0.00162 0.70805 D23 -0.00053 0.00000 -0.00011 0.00000 -0.00011 -0.00064 D24 3.13870 0.00000 -0.00004 0.00005 0.00001 3.13871 D25 -3.10264 0.00000 -0.00026 0.00010 -0.00016 -3.10281 D26 0.03659 0.00000 -0.00020 0.00015 -0.00004 0.03655 D27 -2.82624 0.00000 -0.00001 0.00015 0.00015 -2.82609 D28 -0.84012 0.00000 -0.00012 0.00016 0.00004 -0.84007 D29 1.28853 0.00000 -0.00025 0.00017 -0.00008 1.28845 D30 0.27620 0.00001 0.00015 0.00005 0.00020 0.27639 D31 2.26232 0.00000 0.00003 0.00006 0.00009 2.26241 D32 -1.89222 0.00000 -0.00010 0.00007 -0.00003 -1.89225 D33 0.01343 0.00000 -0.00020 0.00004 -0.00016 0.01327 D34 -3.13399 0.00000 -0.00028 0.00002 -0.00026 -3.13425 D35 -3.12581 -0.00001 -0.00027 -0.00001 -0.00027 -3.12608 D36 0.00995 -0.00001 -0.00035 -0.00003 -0.00038 0.00958 D37 -0.41895 0.00000 0.00170 0.00065 0.00235 -0.41660 D38 -2.40127 -0.00001 0.00158 0.00058 0.00216 -2.39911 D39 1.71958 0.00002 0.00198 0.00066 0.00264 1.72222 D40 -0.26274 0.00000 0.00186 0.00059 0.00245 -0.26029 D41 -2.59657 0.00001 0.00174 0.00063 0.00237 -2.59421 D42 1.70429 -0.00001 0.00162 0.00056 0.00218 1.70647 D43 1.10159 0.00000 0.00086 0.00040 0.00126 1.10284 D44 -3.07890 0.00002 0.00103 0.00034 0.00137 -3.07753 D45 -1.05683 0.00002 0.00121 0.00033 0.00154 -1.05529 D46 -0.46228 -0.00001 -0.00152 -0.00074 -0.00226 -0.46454 D47 1.43703 -0.00002 -0.00166 -0.00073 -0.00239 1.43464 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005209 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-8.370091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009138 -1.037574 -0.158944 2 6 0 1.720455 -1.548623 0.001442 3 6 0 0.632993 -0.680549 0.199245 4 6 0 0.854834 0.710331 0.213366 5 6 0 2.150998 1.215462 0.048693 6 6 0 3.227493 0.344469 -0.129142 7 1 0 -0.940756 -1.262643 1.521491 8 1 0 3.847764 -1.716881 -0.306394 9 1 0 1.560023 -2.624905 -0.018934 10 6 0 -0.725777 -1.229710 0.429972 11 6 0 -0.317931 1.638344 0.355846 12 1 0 2.320362 2.291676 0.057190 13 1 0 4.234315 0.739946 -0.249971 14 1 0 -0.095069 2.678500 0.043007 15 8 0 -1.339945 1.241029 -0.566231 16 1 0 -0.726885 1.651306 1.384474 17 1 0 -0.819216 -2.278797 0.092818 18 16 0 -2.057715 -0.268215 -0.401943 19 8 0 -3.109740 -0.202360 0.615391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395563 0.000000 3 C 2.429368 1.405436 0.000000 4 C 2.799074 2.428391 1.408531 0.000000 5 C 2.419853 2.797814 2.433488 1.400826 0.000000 6 C 1.399504 2.423224 2.808903 2.425011 1.396101 7 H 4.298392 3.078048 2.136318 2.971188 4.227183 8 H 1.089263 2.156042 3.415320 3.888334 3.406426 9 H 2.153870 1.088365 2.165065 3.416878 3.886160 10 C 3.785938 2.503876 1.483600 2.511775 3.794743 11 C 4.300574 3.799655 2.511185 1.502294 2.523645 12 H 3.406617 3.887273 3.420748 2.161669 1.089492 13 H 2.160770 3.408849 3.897323 3.411224 2.157667 14 H 4.846245 4.600698 3.440595 2.192037 2.680546 15 O 4.926707 4.179768 2.858479 2.388822 3.544781 16 H 4.854903 4.259318 2.948149 2.181459 3.202573 17 H 4.032408 2.644132 2.162090 3.428099 4.586280 18 S 5.130688 4.009580 2.787715 3.133545 4.485269 19 O 6.223973 5.051747 3.796037 4.088090 5.477840 6 7 8 9 10 6 C 0.000000 7 H 4.762531 0.000000 8 H 2.159935 5.145621 0.000000 9 H 3.407314 3.237678 2.478084 0.000000 10 C 4.291736 1.112975 4.657988 2.715321 0.000000 11 C 3.805176 3.187847 5.389724 4.673593 2.897856 12 H 2.156206 5.041056 4.305077 4.975609 4.670984 13 H 1.088435 5.824929 2.487691 4.304352 5.379999 14 H 4.064081 4.293449 5.915014 5.556012 3.977643 15 O 4.675079 3.284252 5.977381 4.863620 2.733894 16 H 4.431249 2.924998 5.927152 5.048315 3.035017 17 H 4.827696 1.757398 4.717608 2.406877 1.105887 18 S 5.327592 2.436408 6.081320 4.334595 1.841362 19 O 6.404208 2.578703 7.179856 5.298847 2.602519 11 12 13 14 15 11 C 0.000000 12 H 2.734342 0.000000 13 H 4.679432 2.483029 0.000000 14 H 1.108810 2.446250 4.752620 0.000000 15 O 1.432689 3.858803 5.605666 1.996799 0.000000 16 H 1.107017 3.384888 5.302404 1.803843 2.085526 17 H 3.957836 5.545038 5.896481 5.010155 3.618657 18 S 2.689993 5.092289 6.374098 3.568345 1.679286 19 O 3.354066 6.001484 7.454659 4.208945 2.571338 16 17 18 19 16 H 0.000000 17 H 4.137947 0.000000 18 S 2.940570 2.412697 0.000000 19 O 3.115376 3.135470 1.464944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998001 -0.931285 -0.162327 2 6 0 1.724924 -1.489889 -0.040532 3 6 0 0.605357 -0.665196 0.163680 4 6 0 0.779466 0.731250 0.223539 5 6 0 2.060292 1.284325 0.097416 6 6 0 3.168663 0.455737 -0.087125 7 1 0 -0.969843 -1.339893 1.439371 8 1 0 3.861636 -1.577283 -0.315019 9 1 0 1.601579 -2.569813 -0.096093 10 6 0 -0.737652 -1.266376 0.353370 11 6 0 -0.426446 1.614657 0.372729 12 1 0 2.192766 2.364844 0.141263 13 1 0 4.163345 0.888236 -0.177921 14 1 0 -0.233843 2.670784 0.095315 15 8 0 -1.418582 1.211742 -0.579071 16 1 0 -0.852968 1.582414 1.393770 17 1 0 -0.789611 -2.307189 -0.016755 18 16 0 -2.087256 -0.325023 -0.473091 19 8 0 -3.157993 -0.325626 0.526699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254336 0.6885648 0.5672838 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 341.0979258070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000015 -0.000033 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677731488E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9977 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 0.000006347 -0.000006760 0.000000872 2 6 -0.000003093 -0.000001943 -0.000003111 3 6 -0.000003957 -0.000005912 0.000003740 4 6 -0.000017707 0.000015080 -0.000005302 5 6 0.000003605 -0.000004545 -0.000000584 6 6 0.000003387 0.000004982 -0.000003209 7 1 -0.000002967 0.000004979 -0.000020077 8 1 0.000000762 0.000000231 -0.000000149 9 1 0.000000964 -0.000001957 -0.000002793 10 6 0.000018258 -0.000003307 0.000033209 11 6 0.000031823 0.000025146 0.000003568 12 1 -0.000001686 0.000003450 0.000002941 13 1 0.000002098 0.000000021 0.000000414 14 1 -0.000006803 -0.000012739 0.000008541 15 8 -0.000011776 -0.000050127 -0.000024430 16 1 -0.000008180 0.000001709 0.000012613 17 1 -0.000004108 -0.000009747 -0.000002668 18 16 -0.000005838 0.000049695 -0.000011964 19 8 -0.000001129 -0.000008257 0.000008390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050127 RMS 0.000013937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030491 RMS 0.000006310 Search for a local minimum. Step number 10 out of a maximum of 111 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 1 2 3 4 5 6 7 8 9 10 DE= -1.46D-07 DEPred=-8.37D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.25D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00782 0.01350 0.01727 0.01863 Eigenvalues --- 0.02042 0.02098 0.02104 0.02123 0.02140 Eigenvalues --- 0.02154 0.04290 0.06140 0.06581 0.06730 Eigenvalues --- 0.07254 0.10361 0.10968 0.11416 0.12161 Eigenvalues --- 0.13968 0.15984 0.16003 0.16019 0.16084 Eigenvalues --- 0.18515 0.22002 0.22079 0.22555 0.22940 Eigenvalues --- 0.23368 0.24666 0.31025 0.32142 0.32875 Eigenvalues --- 0.33765 0.34059 0.34880 0.34922 0.35043 Eigenvalues --- 0.35099 0.36068 0.36850 0.42112 0.43357 Eigenvalues --- 0.44572 0.45820 0.46460 0.50157 0.64022 Eigenvalues --- 0.89832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.16551589D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.71190 -0.86072 -0.12055 0.45274 -0.18337 Iteration 1 RMS(Cart)= 0.00022150 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00001 0.00001 -0.00001 0.00000 2.63723 R2 2.64468 0.00001 0.00001 0.00001 0.00002 2.64470 R3 2.05841 0.00000 0.00001 -0.00001 0.00000 2.05841 R4 2.65589 0.00001 0.00004 -0.00002 0.00002 2.65591 R5 2.05671 0.00000 0.00002 -0.00001 0.00001 2.05672 R6 2.66174 0.00001 0.00004 -0.00001 0.00003 2.66177 R7 2.80360 0.00000 -0.00002 0.00000 -0.00002 2.80358 R8 2.64718 0.00001 0.00000 0.00002 0.00002 2.64719 R9 2.83892 -0.00001 -0.00004 0.00000 -0.00004 2.83889 R10 2.63825 0.00001 -0.00002 0.00002 0.00000 2.63825 R11 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10322 -0.00002 -0.00012 0.00003 -0.00010 2.10312 R14 2.08982 0.00001 0.00008 -0.00003 0.00005 2.08987 R15 3.47967 0.00001 0.00013 0.00000 0.00013 3.47981 R16 2.09535 -0.00002 -0.00010 0.00001 -0.00009 2.09525 R17 2.70739 0.00002 0.00012 0.00002 0.00013 2.70752 R18 2.09196 0.00001 0.00011 -0.00004 0.00007 2.09203 R19 3.17339 -0.00003 -0.00013 -0.00006 -0.00019 3.17320 R20 2.76834 0.00001 0.00001 0.00001 0.00001 2.76836 A1 2.09816 0.00000 -0.00001 0.00000 -0.00001 2.09815 A2 2.09223 0.00000 0.00003 -0.00001 0.00002 2.09225 A3 2.09280 0.00000 -0.00002 0.00001 -0.00001 2.09279 A4 2.09959 0.00000 0.00000 0.00001 0.00002 2.09960 A5 2.08989 0.00000 -0.00001 0.00000 -0.00001 2.08988 A6 2.09367 0.00000 0.00001 -0.00001 0.00000 2.09367 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09660 0.00000 -0.00001 0.00000 -0.00001 2.09659 A9 2.10389 0.00000 0.00002 0.00000 0.00002 2.10391 A10 2.09512 0.00000 -0.00003 0.00001 -0.00002 2.09510 A11 2.08058 0.00000 0.00001 -0.00002 -0.00001 2.08057 A12 2.10682 0.00000 0.00002 0.00001 0.00002 2.10684 A13 2.09841 0.00000 0.00004 -0.00001 0.00002 2.09843 A14 2.09338 0.00000 -0.00005 0.00001 -0.00004 2.09334 A15 2.09140 0.00000 0.00001 0.00000 0.00002 2.09141 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09529 0.00000 -0.00001 0.00000 -0.00001 2.09528 A18 2.09522 0.00000 0.00001 0.00001 0.00002 2.09524 A19 1.91811 0.00001 0.00009 -0.00001 0.00008 1.91819 A20 1.96180 0.00000 0.00000 0.00003 0.00003 1.96182 A21 1.98115 0.00000 0.00004 -0.00001 0.00003 1.98118 A22 1.82824 0.00000 -0.00006 0.00004 -0.00001 1.82822 A23 1.89528 0.00000 -0.00011 -0.00003 -0.00013 1.89514 A24 1.87181 0.00000 0.00003 -0.00003 0.00000 1.87181 A25 1.97776 0.00000 0.00009 0.00002 0.00011 1.97787 A26 1.90131 -0.00001 -0.00016 -0.00004 -0.00021 1.90110 A27 1.96465 0.00001 0.00003 0.00003 0.00006 1.96470 A28 1.79460 0.00000 0.00003 0.00001 0.00004 1.79464 A29 1.90226 0.00000 0.00002 -0.00002 0.00000 1.90226 A30 1.91532 0.00000 0.00000 -0.00001 -0.00001 1.91530 A31 2.08424 0.00001 -0.00006 -0.00003 -0.00008 2.08416 A32 1.77656 0.00000 -0.00006 -0.00001 -0.00007 1.77649 A33 1.80203 -0.00001 -0.00010 -0.00003 -0.00013 1.80191 A34 1.91186 0.00001 0.00013 0.00003 0.00016 1.91201 D1 -0.00433 0.00000 -0.00001 -0.00004 -0.00004 -0.00437 D2 -3.13720 0.00000 -0.00006 0.00001 -0.00004 -3.13724 D3 3.13577 0.00000 -0.00005 0.00001 -0.00004 3.13573 D4 0.00290 0.00000 -0.00010 0.00006 -0.00004 0.00286 D5 -0.01081 0.00000 -0.00001 0.00002 0.00001 -0.01080 D6 3.13672 0.00000 0.00004 -0.00003 0.00001 3.13673 D7 3.13228 0.00000 0.00004 -0.00003 0.00001 3.13229 D8 -0.00338 0.00000 0.00009 -0.00008 0.00001 -0.00337 D9 0.01683 0.00000 0.00004 0.00005 0.00009 0.01692 D10 -3.09371 0.00000 -0.00005 0.00010 0.00005 -3.09366 D11 -3.13351 0.00000 0.00009 0.00000 0.00009 -3.13341 D12 0.03914 0.00000 0.00000 0.00005 0.00005 0.03919 D13 -0.01433 0.00000 -0.00007 -0.00005 -0.00012 -0.01445 D14 3.08842 0.00000 -0.00015 -0.00004 -0.00019 3.08823 D15 3.09607 0.00000 0.00002 -0.00010 -0.00008 3.09599 D16 -0.08436 0.00000 -0.00006 -0.00009 -0.00015 -0.08451 D17 1.69205 0.00001 -0.00003 0.00003 0.00000 1.69205 D18 -0.33669 0.00000 -0.00001 -0.00004 -0.00005 -0.33674 D19 -2.46499 0.00000 -0.00007 -0.00002 -0.00009 -2.46508 D20 -1.41810 0.00000 -0.00012 0.00008 -0.00004 -1.41814 D21 2.83635 0.00000 -0.00010 0.00001 -0.00009 2.83626 D22 0.70805 0.00000 -0.00016 0.00003 -0.00013 0.70792 D23 -0.00064 0.00000 0.00005 0.00004 0.00009 -0.00055 D24 3.13871 0.00000 0.00009 0.00003 0.00012 3.13883 D25 -3.10281 0.00000 0.00014 0.00003 0.00016 -3.10264 D26 0.03655 0.00000 0.00018 0.00002 0.00019 0.03674 D27 -2.82609 0.00000 0.00000 0.00002 0.00002 -2.82607 D28 -0.84007 0.00000 -0.00001 0.00002 0.00001 -0.84007 D29 1.28845 0.00000 -0.00011 0.00000 -0.00012 1.28833 D30 0.27639 0.00000 -0.00008 0.00003 -0.00005 0.27634 D31 2.26241 0.00000 -0.00010 0.00003 -0.00007 2.26235 D32 -1.89225 0.00000 -0.00020 0.00001 -0.00019 -1.89244 D33 0.01327 0.00000 -0.00001 -0.00002 -0.00004 0.01324 D34 -3.13425 0.00000 -0.00007 0.00003 -0.00004 -3.13429 D35 -3.12608 0.00000 -0.00005 -0.00001 -0.00007 -3.12615 D36 0.00958 0.00000 -0.00011 0.00004 -0.00007 0.00951 D37 -0.41660 0.00000 0.00047 0.00010 0.00058 -0.41603 D38 -2.39911 0.00000 0.00039 0.00008 0.00047 -2.39864 D39 1.72222 0.00000 0.00054 0.00007 0.00060 1.72282 D40 -0.26029 0.00000 0.00045 0.00004 0.00050 -0.25979 D41 -2.59421 0.00000 0.00043 0.00009 0.00052 -2.59368 D42 1.70647 0.00000 0.00035 0.00007 0.00042 1.70689 D43 1.10284 0.00001 0.00049 0.00016 0.00065 1.10349 D44 -3.07753 0.00001 0.00054 0.00017 0.00071 -3.07682 D45 -1.05529 0.00000 0.00057 0.00015 0.00072 -1.05457 D46 -0.46454 -0.00001 -0.00066 -0.00019 -0.00085 -0.46539 D47 1.43464 -0.00001 -0.00075 -0.00022 -0.00097 1.43367 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001198 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.542994D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.113 -DE/DX = 0.0 ! ! R14 R(10,17) 1.1059 -DE/DX = 0.0 ! ! R15 R(10,18) 1.8414 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,16) 1.107 -DE/DX = 0.0 ! ! R19 R(15,18) 1.6793 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2155 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8759 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9086 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2974 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.742 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9587 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3051 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1265 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5442 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0416 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2085 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7119 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2299 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9419 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8281 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9007 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0511 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0473 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8999 -DE/DX = 0.0 ! ! A20 A(3,10,17) 112.4026 -DE/DX = 0.0 ! ! A21 A(3,10,18) 113.5118 -DE/DX = 0.0 ! ! A22 A(7,10,17) 104.7502 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.5913 -DE/DX = 0.0 ! ! A24 A(17,10,18) 107.2469 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3171 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9371 -DE/DX = 0.0 ! ! A27 A(4,11,16) 112.5659 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8232 -DE/DX = 0.0 ! ! A29 A(14,11,16) 108.9915 -DE/DX = 0.0 ! ! A30 A(15,11,16) 109.7396 -DE/DX = 0.0 ! ! A31 A(11,15,18) 119.4182 -DE/DX = 0.0 ! ! A32 A(10,18,15) 101.7895 -DE/DX = 0.0 ! ! A33 A(10,18,19) 103.2489 -DE/DX = 0.0 ! ! A34 A(15,18,19) 109.5413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2481 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7483 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1659 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6194 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7206 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4664 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1936 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.964 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2567 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5368 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2424 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8213 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9535 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3919 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8334 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9471 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -19.2907 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -141.2333 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2513 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 162.5108 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 40.5683 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0368 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8348 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7776 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.094 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9232 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.1326 -DE/DX = 0.0 ! ! D29 D(3,4,11,16) 73.8225 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8362 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6268 -DE/DX = 0.0 ! ! D32 D(5,4,11,16) -108.4181 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7606 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5795 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1112 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5487 -DE/DX = 0.0 ! ! D37 D(3,10,18,15) -23.8695 -DE/DX = 0.0 ! ! D38 D(3,10,18,19) -137.459 -DE/DX = 0.0 ! ! D39 D(7,10,18,15) 98.6761 -DE/DX = 0.0 ! ! D40 D(7,10,18,19) -14.9134 -DE/DX = 0.0 ! ! D41 D(17,10,18,15) -148.637 -DE/DX = 0.0 ! ! D42 D(17,10,18,19) 97.7735 -DE/DX = 0.0 ! ! D43 D(4,11,15,18) 63.1882 -DE/DX = 0.0 ! ! D44 D(14,11,15,18) -176.3297 -DE/DX = 0.0 ! ! D45 D(16,11,15,18) -60.4638 -DE/DX = 0.0 ! ! D46 D(11,15,18,10) -26.6162 -DE/DX = 0.0 ! ! D47 D(11,15,18,19) 82.1987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009138 -1.037574 -0.158944 2 6 0 1.720455 -1.548623 0.001442 3 6 0 0.632993 -0.680549 0.199245 4 6 0 0.854834 0.710331 0.213366 5 6 0 2.150998 1.215462 0.048693 6 6 0 3.227493 0.344469 -0.129142 7 1 0 -0.940756 -1.262643 1.521491 8 1 0 3.847764 -1.716881 -0.306394 9 1 0 1.560023 -2.624905 -0.018934 10 6 0 -0.725777 -1.229710 0.429972 11 6 0 -0.317931 1.638344 0.355846 12 1 0 2.320362 2.291676 0.057190 13 1 0 4.234315 0.739946 -0.249971 14 1 0 -0.095069 2.678500 0.043007 15 8 0 -1.339945 1.241029 -0.566231 16 1 0 -0.726885 1.651306 1.384474 17 1 0 -0.819216 -2.278797 0.092818 18 16 0 -2.057715 -0.268215 -0.401943 19 8 0 -3.109740 -0.202360 0.615391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395563 0.000000 3 C 2.429368 1.405436 0.000000 4 C 2.799074 2.428391 1.408531 0.000000 5 C 2.419853 2.797814 2.433488 1.400826 0.000000 6 C 1.399504 2.423224 2.808903 2.425011 1.396101 7 H 4.298392 3.078048 2.136318 2.971188 4.227183 8 H 1.089263 2.156042 3.415320 3.888334 3.406426 9 H 2.153870 1.088365 2.165065 3.416878 3.886160 10 C 3.785938 2.503876 1.483600 2.511775 3.794743 11 C 4.300574 3.799655 2.511185 1.502294 2.523645 12 H 3.406617 3.887273 3.420748 2.161669 1.089492 13 H 2.160770 3.408849 3.897323 3.411224 2.157667 14 H 4.846245 4.600698 3.440595 2.192037 2.680546 15 O 4.926707 4.179768 2.858479 2.388822 3.544781 16 H 4.854903 4.259318 2.948149 2.181459 3.202573 17 H 4.032408 2.644132 2.162090 3.428099 4.586280 18 S 5.130688 4.009580 2.787715 3.133545 4.485269 19 O 6.223973 5.051747 3.796037 4.088090 5.477840 6 7 8 9 10 6 C 0.000000 7 H 4.762531 0.000000 8 H 2.159935 5.145621 0.000000 9 H 3.407314 3.237678 2.478084 0.000000 10 C 4.291736 1.112975 4.657988 2.715321 0.000000 11 C 3.805176 3.187847 5.389724 4.673593 2.897856 12 H 2.156206 5.041056 4.305077 4.975609 4.670984 13 H 1.088435 5.824929 2.487691 4.304352 5.379999 14 H 4.064081 4.293449 5.915014 5.556012 3.977643 15 O 4.675079 3.284252 5.977381 4.863620 2.733894 16 H 4.431249 2.924998 5.927152 5.048315 3.035017 17 H 4.827696 1.757398 4.717608 2.406877 1.105887 18 S 5.327592 2.436408 6.081320 4.334595 1.841362 19 O 6.404208 2.578703 7.179856 5.298847 2.602519 11 12 13 14 15 11 C 0.000000 12 H 2.734342 0.000000 13 H 4.679432 2.483029 0.000000 14 H 1.108810 2.446250 4.752620 0.000000 15 O 1.432689 3.858803 5.605666 1.996799 0.000000 16 H 1.107017 3.384888 5.302404 1.803843 2.085526 17 H 3.957836 5.545038 5.896481 5.010155 3.618657 18 S 2.689993 5.092289 6.374098 3.568345 1.679286 19 O 3.354066 6.001484 7.454659 4.208945 2.571338 16 17 18 19 16 H 0.000000 17 H 4.137947 0.000000 18 S 2.940570 2.412697 0.000000 19 O 3.115376 3.135470 1.464944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998001 -0.931285 -0.162327 2 6 0 1.724924 -1.489889 -0.040532 3 6 0 0.605357 -0.665196 0.163680 4 6 0 0.779466 0.731250 0.223539 5 6 0 2.060292 1.284325 0.097416 6 6 0 3.168663 0.455737 -0.087125 7 1 0 -0.969843 -1.339893 1.439371 8 1 0 3.861636 -1.577283 -0.315019 9 1 0 1.601579 -2.569813 -0.096093 10 6 0 -0.737652 -1.266376 0.353370 11 6 0 -0.426446 1.614657 0.372729 12 1 0 2.192766 2.364844 0.141263 13 1 0 4.163345 0.888236 -0.177921 14 1 0 -0.233843 2.670784 0.095315 15 8 0 -1.418582 1.211742 -0.579071 16 1 0 -0.852968 1.582414 1.393770 17 1 0 -0.789611 -2.307189 -0.016755 18 16 0 -2.087256 -0.325023 -0.473091 19 8 0 -3.157993 -0.325626 0.526699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254336 0.6885648 0.5672838 ********************************************************************** 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 -- -1.16074 -1.11127 -1.07100 -1.00382 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80695 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65334 -0.62092 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47524 -0.46835 -0.45468 -0.44918 -0.40689 Alpha occ. eigenvalues -- -0.39928 -0.36566 -0.35816 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00129 0.01078 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08388 0.11191 0.12386 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16468 0.16925 0.17405 0.17634 0.18298 Alpha virt. eigenvalues -- 0.19065 0.19570 0.19953 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20972 0.21365 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16074 -1.11127 -1.07100 -1.00382 -0.98287 1 1 C 1S 0.02881 0.30694 -0.21960 -0.15101 0.36057 2 1PX -0.01698 -0.09889 0.04657 -0.06040 -0.04433 3 1PY 0.00712 0.06949 -0.03947 -0.11448 -0.02421 4 1PZ 0.00255 0.01733 -0.00894 0.00025 0.00383 5 2 C 1S 0.05810 0.32380 -0.18365 0.18940 0.29223 6 1PX -0.02541 0.00043 -0.03881 -0.16875 0.10618 7 1PY 0.02356 0.12509 -0.04905 -0.00471 0.00590 8 1PZ 0.00425 0.00905 -0.00014 0.02322 -0.01417 9 3 C 1S 0.15797 0.36642 -0.05443 0.40556 -0.04526 10 1PX -0.04852 0.09679 -0.08985 -0.10183 0.07738 11 1PY 0.02176 0.06031 0.05206 -0.11164 -0.16551 12 1PZ 0.00247 -0.00854 0.00771 0.01291 -0.02783 13 4 C 1S 0.13606 0.38619 0.06609 -0.01071 -0.39829 14 1PX -0.04634 0.06544 -0.14805 -0.11089 0.00905 15 1PY -0.02674 -0.06334 0.06625 -0.16874 -0.10191 16 1PZ -0.00314 -0.01561 0.00187 0.01147 -0.01945 17 5 C 1S 0.04608 0.33289 -0.11003 -0.30107 -0.25351 18 1PX -0.02292 -0.03505 -0.06222 -0.06709 0.15210 19 1PY -0.01833 -0.11932 0.06338 0.03182 -0.03078 20 1PZ 0.00045 -0.00340 0.00728 0.01174 -0.02354 21 6 C 1S 0.02686 0.30636 -0.20267 -0.33282 0.12027 22 1PX -0.01672 -0.11472 0.04471 0.04997 0.05325 23 1PY -0.00481 -0.04467 0.04224 -0.01897 -0.15167 24 1PZ 0.00146 0.01058 -0.00321 -0.00641 -0.01720 25 7 H 1S 0.09759 0.02879 -0.01003 0.17638 -0.02081 26 8 H 1S 0.00604 0.08675 -0.07204 -0.05850 0.15380 27 9 H 1S 0.01996 0.09407 -0.05956 0.10089 0.12475 28 10 C 1S 0.23192 0.08733 -0.01214 0.44146 -0.02784 29 1PX -0.04994 0.09982 0.01378 0.11241 -0.00168 30 1PY 0.07258 0.02399 0.02896 0.01408 -0.02587 31 1PZ -0.02522 -0.00378 -0.00257 -0.01311 -0.01611 32 11 C 1S 0.16101 0.18116 0.35713 -0.09946 -0.26631 33 1PX -0.04581 0.04940 -0.10920 0.02864 -0.18803 34 1PY -0.07153 -0.05001 -0.06428 -0.03240 0.00295 35 1PZ -0.03864 -0.02533 -0.10940 0.04078 -0.06856 36 12 H 1S 0.01369 0.09939 -0.02196 -0.12624 -0.12391 37 13 H 1S 0.00539 0.08614 -0.06564 -0.13327 0.04943 38 14 H 1S 0.04338 0.06849 0.13038 -0.06316 -0.12678 39 15 O 1S 0.32430 0.07918 0.59711 -0.20647 0.41900 40 1PX 0.00075 0.07353 0.13760 -0.01278 -0.07826 41 1PY -0.12127 0.02226 -0.00709 -0.02889 -0.08749 42 1PZ 0.09578 0.03309 0.14159 -0.03829 -0.01336 43 16 H 1S 0.07066 0.06277 0.13011 -0.02909 -0.11217 44 17 H 1S 0.07889 0.03203 -0.02004 0.19530 0.00352 45 18 S 1S 0.57420 -0.15238 -0.08829 0.02189 0.06601 46 1PX -0.05141 0.11364 0.18562 0.14062 0.07110 47 1PY 0.06716 0.00459 0.12774 -0.09943 0.12193 48 1PZ 0.23578 -0.07896 -0.09866 -0.00693 -0.05441 49 1D 0 -0.00368 -0.00589 -0.01738 -0.00587 -0.01519 50 1D+1 -0.04777 0.02847 0.03676 0.02840 0.00842 51 1D-1 -0.00692 0.00253 0.00423 -0.00691 -0.00309 52 1D+2 0.02416 -0.01127 -0.02690 -0.00097 -0.02388 53 1D-2 0.00738 -0.00015 0.01537 -0.01637 0.01548 54 19 O 1S 0.47041 -0.24417 -0.33598 -0.18701 -0.13298 55 1PX 0.21773 -0.08186 -0.08825 -0.02090 -0.01675 56 1PY 0.00881 0.00103 0.02099 -0.02020 0.02143 57 1PZ -0.16642 0.07851 0.09274 0.04591 0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80695 -0.78788 -0.71638 1 1 C 1S 0.17619 0.28054 0.23757 -0.01763 -0.21939 2 1PX -0.10666 0.14613 0.04378 -0.16228 -0.08422 3 1PY -0.16707 0.07086 -0.06221 -0.24049 0.11831 4 1PZ 0.00233 -0.01268 -0.01121 0.00263 0.01725 5 2 C 1S 0.32378 -0.12594 -0.09561 0.30198 0.15648 6 1PX 0.07447 0.14321 0.21459 0.09928 -0.21973 7 1PY -0.00017 -0.05845 0.04710 -0.17914 0.00719 8 1PZ -0.00820 -0.02001 -0.03030 -0.02773 0.02226 9 3 C 1S 0.03810 -0.19602 -0.10107 -0.27457 0.12792 10 1PX 0.16205 -0.19734 -0.00127 0.07479 0.12841 11 1PY -0.00845 -0.07620 0.25833 -0.21590 -0.11420 12 1PZ -0.01758 0.03067 -0.00464 -0.03355 -0.04562 13 4 C 1S 0.05694 -0.17340 0.25411 -0.09588 -0.17861 14 1PX -0.13355 -0.18468 -0.06775 0.15520 -0.13898 15 1PY 0.02205 0.13591 -0.00434 0.31347 -0.07393 16 1PZ 0.01788 0.03743 0.02035 -0.00040 0.03978 17 5 C 1S -0.28693 -0.14616 -0.15205 0.30058 -0.08860 18 1PX -0.13727 0.12509 -0.20317 -0.07320 0.25779 19 1PY 0.02351 0.02718 -0.04601 0.17445 -0.01064 20 1PZ 0.01767 -0.01253 0.02573 0.01941 -0.02303 21 6 C 1S -0.28170 0.24802 -0.14395 -0.21362 0.20146 22 1PX 0.03760 0.12612 0.02554 -0.12819 0.07099 23 1PY -0.14861 -0.12476 -0.20591 0.14105 0.16127 24 1PZ -0.01412 -0.02345 -0.01593 0.02446 0.00480 25 7 H 1S -0.11919 0.16341 -0.08572 0.03901 -0.18526 26 8 H 1S 0.08690 0.16960 0.14884 0.00059 -0.18705 27 9 H 1S 0.14141 -0.02958 -0.08515 0.23681 0.08002 28 10 C 1S -0.28675 0.31358 -0.14196 0.07440 -0.24169 29 1PX 0.05841 -0.08874 -0.14996 -0.15352 0.05032 30 1PY -0.01343 -0.04470 0.14052 -0.10889 0.12973 31 1PZ 0.02108 0.02318 -0.06151 -0.02973 -0.11078 32 11 C 1S 0.31053 0.33314 -0.01354 0.07119 0.21297 33 1PX -0.00162 -0.02228 0.18110 0.04614 -0.06362 34 1PY 0.03846 0.07004 -0.11183 0.11497 0.06726 35 1PZ 0.00352 0.05458 0.10434 0.03116 0.19299 36 12 H 1S -0.12452 -0.03936 -0.11011 0.23381 -0.02779 37 13 H 1S -0.13976 0.15046 -0.09792 -0.13274 0.17188 38 14 H 1S 0.15126 0.17109 -0.06175 0.10104 0.10229 39 15 O 1S -0.08175 -0.24114 -0.18888 -0.03718 -0.21661 40 1PX 0.12556 0.14569 -0.12037 -0.04652 -0.07191 41 1PY 0.17246 0.12117 -0.27936 -0.04148 -0.12836 42 1PZ 0.09062 0.11307 -0.06074 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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 1D-1 0.03360 52 1D+2 0.00000 0.06086 53 1D-2 0.00000 0.00000 0.10478 54 19 O 1S 0.00000 0.00000 0.00000 1.88505 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49414 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 1.70004 57 1PZ 0.00000 1.62430 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04233 9 3 C 1S 1.07995 10 1PX 0.91868 11 1PY 0.94567 12 1PZ 0.96002 13 4 C 1S 1.10264 14 1PX 0.97788 15 1PY 0.98108 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98583 21 6 C 1S 1.10530 22 1PX 1.05164 23 1PY 0.99161 24 1PZ 1.01818 25 7 H 1S 0.79083 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09589 30 1PY 1.17210 31 1PZ 1.20835 32 11 C 1S 1.09788 33 1PX 0.88594 34 1PY 1.04868 35 1PZ 0.98820 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84541 39 15 O 1S 1.86897 40 1PX 1.59174 41 1PY 1.50855 42 1PZ 1.58958 43 16 H 1S 0.86162 44 17 H 1S 0.81135 45 18 S 1S 1.83802 46 1PX 0.77473 47 1PY 0.76265 48 1PZ 1.04901 49 1D 0 0.08569 50 1D+1 0.07031 51 1D-1 0.03360 52 1D+2 0.06086 53 1D-2 0.10478 54 19 O 1S 1.88505 55 1PX 1.49414 56 1PY 1.70004 57 1PZ 1.62430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111167 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904320 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611966 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020701 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851091 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849139 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845414 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558841 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861624 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811349 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779631 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.703536 Mulliken charges: 1 1 C -0.111167 2 C -0.207558 3 C 0.095680 4 C -0.100484 5 C -0.125084 6 C -0.166728 7 H 0.209166 8 H 0.145878 9 H 0.153591 10 C -0.611966 11 C -0.020701 12 H 0.148909 13 H 0.150861 14 H 0.154586 15 O -0.558841 16 H 0.138376 17 H 0.188651 18 S 1.220369 19 O -0.703536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053967 3 C 0.095680 4 C -0.100484 5 C 0.023825 6 C -0.015868 10 C -0.214149 11 C 0.272260 15 O -0.558841 18 S 1.220369 19 O -0.703536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9728 Y= -0.9226 Z= -0.8320 Tot= 4.1625 N-N= 3.410979258070D+02 E-N=-6.104132928130D+02 KE=-3.436845583532D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160743 -0.937662 2 O -1.111270 -1.081566 3 O -1.071002 -0.934292 4 O -1.003824 -0.991749 5 O -0.982871 -0.937129 6 O -0.916735 -0.877239 7 O -0.870011 -0.845250 8 O -0.806948 -0.725431 9 O -0.787880 -0.763302 10 O -0.716384 -0.688440 11 O -0.653338 -0.584977 12 O -0.620922 -0.557325 13 O -0.609322 -0.553347 14 O -0.586254 -0.580660 15 O -0.563398 -0.506667 16 O -0.544230 -0.499086 17 O -0.535616 -0.487187 18 O -0.528073 -0.496001 19 O -0.518423 -0.443233 20 O -0.494423 -0.437672 21 O -0.475238 -0.434424 22 O -0.468350 -0.425665 23 O -0.454684 -0.355034 24 O -0.449178 -0.417522 25 O -0.406894 -0.288884 26 O -0.399275 -0.284408 27 O -0.365660 -0.389267 28 O -0.358159 -0.384335 29 O -0.326913 -0.276474 30 V -0.004165 -0.254694 31 V -0.001285 -0.276141 32 V 0.010782 -0.144376 33 V 0.030063 -0.154839 34 V 0.044745 -0.118413 35 V 0.083884 -0.235337 36 V 0.111911 -0.148648 37 V 0.123860 -0.198434 38 V 0.133839 -0.196846 39 V 0.157421 -0.230051 40 V 0.164682 -0.216543 41 V 0.169252 -0.171517 42 V 0.174048 -0.205552 43 V 0.176344 -0.223991 44 V 0.182983 -0.226087 45 V 0.190649 -0.240635 46 V 0.195702 -0.245620 47 V 0.199526 -0.257211 48 V 0.204688 -0.250304 49 V 0.207675 -0.124608 50 V 0.209723 -0.209567 51 V 0.213646 -0.151526 52 V 0.215519 -0.228914 53 V 0.218243 -0.228646 54 V 0.221869 -0.191960 55 V 0.229596 -0.122934 56 V 0.233621 -0.106216 57 V 0.265496 -0.030354 Total kinetic energy from orbitals=-3.436845583532D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Exo_product||0,1|C,3.0091378083,-1.0375742951,-0.1589442821| C,1.7204551363,-1.5486226311,0.0014419638|C,0.6329929212,-0.6805490352 ,0.1992446571|C,0.8548341013,0.7103311617,0.213366018|C,2.1509975724,1 .2154620131,0.0486932133|C,3.2274934177,0.3444692683,-0.1291423134|H,- 0.9407558155,-1.2626428709,1.5214908891|H,3.8477641961,-1.7168813699,- 0.3063936964|H,1.5600226938,-2.6249049474,-0.0189344951|C,-0.725777329 8,-1.2297104543,0.4299719003|C,-0.3179312433,1.6383444867,0.3558460227 |H,2.3203616249,2.2916763302,0.0571898232|H,4.2343151464,0.7399462936, -0.2499712695|H,-0.0950693426,2.6784996135,0.0430066542|O,-1.339945429 7,1.24102949,-0.5662312261|H,-0.7268848741,1.651306094,1.3844736339|H, -0.8192161524,-2.2787966433,0.0928177701|S,-2.0577153008,-0.268214744, -0.4019429069|O,-3.1097402601,-0.2023603901,0.6153908036||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=5.894e-009|RMSF=1.394e-005|D ipole=1.5438558,-0.4256306,-0.3424962|PG=C01 [X(C8H8O2S1)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:43:49 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: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.chk" ----------- Exo_product ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0091378083,-1.0375742951,-0.1589442821 C,0,1.7204551363,-1.5486226311,0.0014419638 C,0,0.6329929212,-0.6805490352,0.1992446571 C,0,0.8548341013,0.7103311617,0.213366018 C,0,2.1509975724,1.2154620131,0.0486932133 C,0,3.2274934177,0.3444692683,-0.1291423134 H,0,-0.9407558155,-1.2626428709,1.5214908891 H,0,3.8477641961,-1.7168813699,-0.3063936964 H,0,1.5600226938,-2.6249049474,-0.0189344951 C,0,-0.7257773298,-1.2297104543,0.4299719003 C,0,-0.3179312433,1.6383444867,0.3558460227 H,0,2.3203616249,2.2916763302,0.0571898232 H,0,4.2343151464,0.7399462936,-0.2499712695 H,0,-0.0950693426,2.6784996135,0.0430066542 O,0,-1.3399454297,1.24102949,-0.5662312261 H,0,-0.7268848741,1.651306094,1.3844736339 H,0,-0.8192161524,-2.2787966433,0.0928177701 S,0,-2.0577153008,-0.268214744,-0.4019429069 O,0,-3.1097402601,-0.2023603901,0.6153908036 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.113 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.8414 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.6793 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2155 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8759 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9086 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2974 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.742 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9587 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3051 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1265 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5442 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0416 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2085 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7119 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2299 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9419 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8281 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9007 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0511 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0473 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.8999 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 112.4026 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 113.5118 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 104.7502 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.5913 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 107.2469 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3171 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9371 calculate D2E/DX2 analytically ! ! A27 A(4,11,16) 112.5659 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.8232 calculate D2E/DX2 analytically ! ! A29 A(14,11,16) 108.9915 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 109.7396 calculate D2E/DX2 analytically ! ! A31 A(11,15,18) 119.4182 calculate D2E/DX2 analytically ! ! A32 A(10,18,15) 101.7895 calculate D2E/DX2 analytically ! ! A33 A(10,18,19) 103.2489 calculate D2E/DX2 analytically ! ! A34 A(15,18,19) 109.5413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2481 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7483 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6662 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1659 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6194 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7206 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4664 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1936 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.964 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2567 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5368 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2424 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8213 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9535 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3919 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8334 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9471 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -19.2907 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -141.2333 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2513 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 162.5108 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 40.5683 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0368 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8348 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7776 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.094 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9232 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -48.1326 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,16) 73.8225 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8362 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 129.6268 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,16) -108.4181 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7606 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5795 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1112 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5487 calculate D2E/DX2 analytically ! ! D37 D(3,10,18,15) -23.8695 calculate D2E/DX2 analytically ! ! D38 D(3,10,18,19) -137.459 calculate D2E/DX2 analytically ! ! D39 D(7,10,18,15) 98.6761 calculate D2E/DX2 analytically ! ! D40 D(7,10,18,19) -14.9134 calculate D2E/DX2 analytically ! ! D41 D(17,10,18,15) -148.637 calculate D2E/DX2 analytically ! ! D42 D(17,10,18,19) 97.7735 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,18) 63.1882 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,18) -176.3297 calculate D2E/DX2 analytically ! ! D45 D(16,11,15,18) -60.4638 calculate D2E/DX2 analytically ! ! D46 D(11,15,18,10) -26.6162 calculate D2E/DX2 analytically ! ! D47 D(11,15,18,19) 82.1987 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 3.009138 -1.037574 -0.158944 2 6 0 1.720455 -1.548623 0.001442 3 6 0 0.632993 -0.680549 0.199245 4 6 0 0.854834 0.710331 0.213366 5 6 0 2.150998 1.215462 0.048693 6 6 0 3.227493 0.344469 -0.129142 7 1 0 -0.940756 -1.262643 1.521491 8 1 0 3.847764 -1.716881 -0.306394 9 1 0 1.560023 -2.624905 -0.018934 10 6 0 -0.725777 -1.229710 0.429972 11 6 0 -0.317931 1.638344 0.355846 12 1 0 2.320362 2.291676 0.057190 13 1 0 4.234315 0.739946 -0.249971 14 1 0 -0.095069 2.678500 0.043007 15 8 0 -1.339945 1.241029 -0.566231 16 1 0 -0.726885 1.651306 1.384474 17 1 0 -0.819216 -2.278797 0.092818 18 16 0 -2.057715 -0.268215 -0.401943 19 8 0 -3.109740 -0.202360 0.615391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395563 0.000000 3 C 2.429368 1.405436 0.000000 4 C 2.799074 2.428391 1.408531 0.000000 5 C 2.419853 2.797814 2.433488 1.400826 0.000000 6 C 1.399504 2.423224 2.808903 2.425011 1.396101 7 H 4.298392 3.078048 2.136318 2.971188 4.227183 8 H 1.089263 2.156042 3.415320 3.888334 3.406426 9 H 2.153870 1.088365 2.165065 3.416878 3.886160 10 C 3.785938 2.503876 1.483600 2.511775 3.794743 11 C 4.300574 3.799655 2.511185 1.502294 2.523645 12 H 3.406617 3.887273 3.420748 2.161669 1.089492 13 H 2.160770 3.408849 3.897323 3.411224 2.157667 14 H 4.846245 4.600698 3.440595 2.192037 2.680546 15 O 4.926707 4.179768 2.858479 2.388822 3.544781 16 H 4.854903 4.259318 2.948149 2.181459 3.202573 17 H 4.032408 2.644132 2.162090 3.428099 4.586280 18 S 5.130688 4.009580 2.787715 3.133545 4.485269 19 O 6.223973 5.051747 3.796037 4.088090 5.477840 6 7 8 9 10 6 C 0.000000 7 H 4.762531 0.000000 8 H 2.159935 5.145621 0.000000 9 H 3.407314 3.237678 2.478084 0.000000 10 C 4.291736 1.112975 4.657988 2.715321 0.000000 11 C 3.805176 3.187847 5.389724 4.673593 2.897856 12 H 2.156206 5.041056 4.305077 4.975609 4.670984 13 H 1.088435 5.824929 2.487691 4.304352 5.379999 14 H 4.064081 4.293449 5.915014 5.556012 3.977643 15 O 4.675079 3.284252 5.977381 4.863620 2.733894 16 H 4.431249 2.924998 5.927152 5.048315 3.035017 17 H 4.827696 1.757398 4.717608 2.406877 1.105887 18 S 5.327592 2.436408 6.081320 4.334595 1.841362 19 O 6.404208 2.578703 7.179856 5.298847 2.602519 11 12 13 14 15 11 C 0.000000 12 H 2.734342 0.000000 13 H 4.679432 2.483029 0.000000 14 H 1.108810 2.446250 4.752620 0.000000 15 O 1.432689 3.858803 5.605666 1.996799 0.000000 16 H 1.107017 3.384888 5.302404 1.803843 2.085526 17 H 3.957836 5.545038 5.896481 5.010155 3.618657 18 S 2.689993 5.092289 6.374098 3.568345 1.679286 19 O 3.354066 6.001484 7.454659 4.208945 2.571338 16 17 18 19 16 H 0.000000 17 H 4.137947 0.000000 18 S 2.940570 2.412697 0.000000 19 O 3.115376 3.135470 1.464944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998001 -0.931285 -0.162327 2 6 0 1.724924 -1.489889 -0.040532 3 6 0 0.605357 -0.665196 0.163680 4 6 0 0.779466 0.731250 0.223539 5 6 0 2.060292 1.284325 0.097416 6 6 0 3.168663 0.455737 -0.087125 7 1 0 -0.969843 -1.339893 1.439371 8 1 0 3.861636 -1.577283 -0.315019 9 1 0 1.601579 -2.569813 -0.096093 10 6 0 -0.737652 -1.266376 0.353370 11 6 0 -0.426446 1.614657 0.372729 12 1 0 2.192766 2.364844 0.141263 13 1 0 4.163345 0.888236 -0.177921 14 1 0 -0.233843 2.670784 0.095315 15 8 0 -1.418582 1.211742 -0.579071 16 1 0 -0.852968 1.582414 1.393770 17 1 0 -0.789611 -2.307189 -0.016755 18 16 0 -2.087256 -0.325023 -0.473091 19 8 0 -3.157993 -0.325626 0.526699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254336 0.6885648 0.5672838 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665400666825 -1.759873558590 -0.306753967221 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.259634128582 -2.815482144163 -0.076593764439 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.143958109417 -1.257039032898 0.309310541423 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.472977482800 1.381862815756 0.422427380674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.893388214685 2.427022080155 0.184089895328 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.987904374623 0.861218840286 -0.164642916007 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.832736884443 -2.532030079789 2.720016101692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.297434033225 -2.980633460401 -0.595298815217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.026545642230 -4.856243168060 -0.181589275995 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.393959591672 -2.393103231449 0.667772978039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.805865370800 3.051259163652 0.704356311279 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.143727432186 4.468907463159 0.266948813064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.867581860978 1.678521875302 -0.336221527060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.441898450504 5.047049919708 0.180120023029 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 O15 Shell 15 SP 6 bf 39 - 42 -2.680731270981 2.289860197990 -1.094285509685 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 H16 Shell 16 S 6 bf 43 - 43 -1.611875906399 2.990328478285 2.633844294566 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 H17 Shell 17 S 6 bf 44 - 44 -1.492149223603 -4.359956143443 -0.031661899865 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.944341651158 -0.614204422516 -0.894013329642 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 O19 Shell 19 SP 6 bf 54 - 57 -5.967742500508 -0.615343163116 0.995317610385 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 341.0979258070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\exo\exo_prod.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) = -0.789677731487E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.17D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.00D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16074 -1.11127 -1.07100 -1.00382 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80695 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65334 -0.62092 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47524 -0.46835 -0.45468 -0.44918 -0.40689 Alpha occ. eigenvalues -- -0.39928 -0.36566 -0.35816 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00129 0.01078 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08388 0.11191 0.12386 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16468 0.16925 0.17405 0.17634 0.18298 Alpha virt. eigenvalues -- 0.19065 0.19570 0.19953 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20972 0.21365 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16074 -1.11127 -1.07100 -1.00382 -0.98287 1 1 C 1S 0.02881 0.30694 -0.21960 -0.15101 0.36057 2 1PX -0.01698 -0.09889 0.04657 -0.06040 -0.04433 3 1PY 0.00712 0.06949 -0.03947 -0.11448 -0.02421 4 1PZ 0.00255 0.01733 -0.00894 0.00025 0.00383 5 2 C 1S 0.05810 0.32380 -0.18365 0.18940 0.29223 6 1PX -0.02541 0.00043 -0.03881 -0.16875 0.10618 7 1PY 0.02356 0.12509 -0.04905 -0.00471 0.00590 8 1PZ 0.00425 0.00905 -0.00014 0.02322 -0.01417 9 3 C 1S 0.15797 0.36642 -0.05443 0.40556 -0.04526 10 1PX -0.04852 0.09679 -0.08985 -0.10183 0.07738 11 1PY 0.02176 0.06031 0.05206 -0.11164 -0.16551 12 1PZ 0.00247 -0.00854 0.00771 0.01291 -0.02783 13 4 C 1S 0.13606 0.38619 0.06609 -0.01071 -0.39829 14 1PX -0.04634 0.06544 -0.14805 -0.11089 0.00905 15 1PY -0.02674 -0.06334 0.06625 -0.16874 -0.10191 16 1PZ -0.00314 -0.01561 0.00187 0.01147 -0.01945 17 5 C 1S 0.04608 0.33289 -0.11003 -0.30107 -0.25351 18 1PX -0.02292 -0.03505 -0.06222 -0.06709 0.15210 19 1PY -0.01833 -0.11932 0.06338 0.03182 -0.03078 20 1PZ 0.00045 -0.00340 0.00728 0.01174 -0.02354 21 6 C 1S 0.02686 0.30636 -0.20267 -0.33282 0.12027 22 1PX -0.01672 -0.11472 0.04471 0.04997 0.05325 23 1PY -0.00481 -0.04467 0.04224 -0.01897 -0.15167 24 1PZ 0.00146 0.01058 -0.00321 -0.00641 -0.01720 25 7 H 1S 0.09759 0.02879 -0.01003 0.17638 -0.02081 26 8 H 1S 0.00604 0.08675 -0.07204 -0.05850 0.15380 27 9 H 1S 0.01996 0.09407 -0.05956 0.10089 0.12475 28 10 C 1S 0.23192 0.08733 -0.01214 0.44146 -0.02784 29 1PX -0.04994 0.09982 0.01378 0.11241 -0.00168 30 1PY 0.07258 0.02399 0.02896 0.01408 -0.02587 31 1PZ -0.02522 -0.00378 -0.00257 -0.01311 -0.01611 32 11 C 1S 0.16101 0.18116 0.35713 -0.09946 -0.26631 33 1PX -0.04581 0.04940 -0.10920 0.02864 -0.18803 34 1PY -0.07153 -0.05001 -0.06428 -0.03240 0.00295 35 1PZ -0.03864 -0.02533 -0.10940 0.04078 -0.06856 36 12 H 1S 0.01369 0.09939 -0.02196 -0.12624 -0.12391 37 13 H 1S 0.00539 0.08614 -0.06564 -0.13327 0.04943 38 14 H 1S 0.04338 0.06849 0.13038 -0.06316 -0.12678 39 15 O 1S 0.32430 0.07918 0.59711 -0.20647 0.41900 40 1PX 0.00075 0.07353 0.13760 -0.01278 -0.07826 41 1PY -0.12127 0.02226 -0.00709 -0.02889 -0.08749 42 1PZ 0.09578 0.03309 0.14159 -0.03829 -0.01336 43 16 H 1S 0.07066 0.06277 0.13011 -0.02909 -0.11217 44 17 H 1S 0.07889 0.03203 -0.02004 0.19530 0.00352 45 18 S 1S 0.57420 -0.15238 -0.08829 0.02189 0.06601 46 1PX -0.05141 0.11364 0.18562 0.14062 0.07110 47 1PY 0.06716 0.00459 0.12774 -0.09943 0.12193 48 1PZ 0.23578 -0.07896 -0.09866 -0.00693 -0.05441 49 1D 0 -0.00368 -0.00589 -0.01738 -0.00587 -0.01519 50 1D+1 -0.04777 0.02847 0.03676 0.02840 0.00842 51 1D-1 -0.00692 0.00253 0.00423 -0.00691 -0.00309 52 1D+2 0.02416 -0.01127 -0.02690 -0.00097 -0.02388 53 1D-2 0.00738 -0.00015 0.01537 -0.01637 0.01548 54 19 O 1S 0.47041 -0.24417 -0.33598 -0.18701 -0.13298 55 1PX 0.21773 -0.08186 -0.08825 -0.02090 -0.01675 56 1PY 0.00881 0.00103 0.02099 -0.02020 0.02143 57 1PZ -0.16642 0.07851 0.09274 0.04591 0.01481 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80695 -0.78788 -0.71638 1 1 C 1S 0.17619 0.28054 0.23757 -0.01763 -0.21939 2 1PX -0.10666 0.14613 0.04378 -0.16228 -0.08422 3 1PY -0.16707 0.07086 -0.06221 -0.24049 0.11831 4 1PZ 0.00233 -0.01268 -0.01121 0.00263 0.01725 5 2 C 1S 0.32378 -0.12594 -0.09561 0.30198 0.15648 6 1PX 0.07447 0.14321 0.21459 0.09928 -0.21973 7 1PY -0.00017 -0.05845 0.04710 -0.17914 0.00719 8 1PZ -0.00820 -0.02001 -0.03030 -0.02773 0.02226 9 3 C 1S 0.03810 -0.19602 -0.10107 -0.27457 0.12792 10 1PX 0.16205 -0.19734 -0.00127 0.07479 0.12841 11 1PY -0.00845 -0.07620 0.25833 -0.21590 -0.11420 12 1PZ -0.01758 0.03067 -0.00464 -0.03355 -0.04562 13 4 C 1S 0.05694 -0.17340 0.25411 -0.09588 -0.17861 14 1PX -0.13355 -0.18468 -0.06775 0.15520 -0.13898 15 1PY 0.02205 0.13591 -0.00434 0.31347 -0.07393 16 1PZ 0.01788 0.03743 0.02035 -0.00040 0.03978 17 5 C 1S -0.28693 -0.14616 -0.15205 0.30058 -0.08860 18 1PX -0.13727 0.12509 -0.20317 -0.07320 0.25779 19 1PY 0.02351 0.02718 -0.04601 0.17445 -0.01064 20 1PZ 0.01767 -0.01253 0.02573 0.01941 -0.02303 21 6 C 1S -0.28170 0.24802 -0.14395 -0.21362 0.20146 22 1PX 0.03760 0.12612 0.02554 -0.12819 0.07099 23 1PY -0.14861 -0.12476 -0.20591 0.14105 0.16127 24 1PZ -0.01412 -0.02345 -0.01593 0.02446 0.00480 25 7 H 1S -0.11919 0.16341 -0.08572 0.03901 -0.18526 26 8 H 1S 0.08690 0.16960 0.14884 0.00059 -0.18705 27 9 H 1S 0.14141 -0.02958 -0.08515 0.23681 0.08002 28 10 C 1S -0.28675 0.31358 -0.14196 0.07440 -0.24169 29 1PX 0.05841 -0.08874 -0.14996 -0.15352 0.05032 30 1PY -0.01343 -0.04470 0.14052 -0.10889 0.12973 31 1PZ 0.02108 0.02318 -0.06151 -0.02973 -0.11078 32 11 C 1S 0.31053 0.33314 -0.01354 0.07119 0.21297 33 1PX -0.00162 -0.02228 0.18110 0.04614 -0.06362 34 1PY 0.03846 0.07004 -0.11183 0.11497 0.06726 35 1PZ 0.00352 0.05458 0.10434 0.03116 0.19299 36 12 H 1S -0.12452 -0.03936 -0.11011 0.23381 -0.02779 37 13 H 1S -0.13976 0.15046 -0.09792 -0.13274 0.17188 38 14 H 1S 0.15126 0.17109 -0.06175 0.10104 0.10229 39 15 O 1S -0.08175 -0.24114 -0.18888 -0.03718 -0.21661 40 1PX 0.12556 0.14569 -0.12037 -0.04652 -0.07191 41 1PY 0.17246 0.12117 -0.27936 -0.04148 -0.12836 42 1PZ 0.09062 0.11307 -0.06074 -0.01229 0.11137 43 16 H 1S 0.13597 0.17829 0.01071 0.03737 0.21800 44 17 H 1S -0.12409 0.16186 -0.12593 0.10696 -0.16387 45 18 S 1S -0.20953 0.00600 0.35360 0.19700 0.25828 46 1PX -0.19613 0.07564 0.12614 0.06257 -0.00116 47 1PY -0.01410 -0.17743 0.06919 -0.03577 0.08572 48 1PZ 0.04171 0.06667 -0.04764 -0.01059 -0.03125 49 1D 0 0.01991 0.00825 -0.01535 -0.00483 -0.00504 50 1D+1 -0.03289 0.02203 0.01752 0.01248 -0.00231 51 1D-1 0.01438 -0.00150 -0.00640 -0.00707 0.01452 52 1D+2 0.02440 0.01443 -0.01972 -0.01309 -0.00415 53 1D-2 0.00111 -0.02688 0.01247 -0.00625 0.01044 54 19 O 1S 0.31416 -0.07817 -0.33246 -0.20457 -0.23223 55 1PX -0.00810 0.01851 0.07708 0.05536 0.09320 56 1PY 0.00211 -0.04316 0.02077 -0.01351 0.04742 57 1PZ -0.02555 0.02750 -0.05323 -0.03202 -0.10491 11 12 13 14 15 O O O O O Eigenvalues -- -0.65334 -0.62092 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04384 -0.03931 0.01454 0.16548 -0.07913 2 1PX 0.23805 0.04796 -0.18847 0.20284 0.16027 3 1PY -0.16295 -0.14701 -0.20918 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0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84541 39 15 O 1S 0.00000 0.00000 0.00000 1.86897 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59174 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PY 1.50855 42 1PZ 0.00000 1.58958 43 16 H 1S 0.00000 0.00000 0.86162 44 17 H 1S 0.00000 0.00000 0.00000 0.81135 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83802 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 0.77473 47 1PY 0.00000 0.76265 48 1PZ 0.00000 0.00000 1.04901 49 1D 0 0.00000 0.00000 0.00000 0.08569 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.07031 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.03360 52 1D+2 0.00000 0.06086 53 1D-2 0.00000 0.00000 0.10478 54 19 O 1S 0.00000 0.00000 0.00000 1.88505 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49414 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 1.70004 57 1PZ 0.00000 1.62430 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04233 9 3 C 1S 1.07995 10 1PX 0.91868 11 1PY 0.94567 12 1PZ 0.96002 13 4 C 1S 1.10264 14 1PX 0.97788 15 1PY 0.98108 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98583 21 6 C 1S 1.10530 22 1PX 1.05164 23 1PY 0.99161 24 1PZ 1.01818 25 7 H 1S 0.79083 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09589 30 1PY 1.17210 31 1PZ 1.20835 32 11 C 1S 1.09788 33 1PX 0.88594 34 1PY 1.04868 35 1PZ 0.98820 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84541 39 15 O 1S 1.86897 40 1PX 1.59174 41 1PY 1.50855 42 1PZ 1.58958 43 16 H 1S 0.86162 44 17 H 1S 0.81135 45 18 S 1S 1.83802 46 1PX 0.77473 47 1PY 0.76265 48 1PZ 1.04901 49 1D 0 0.08569 50 1D+1 0.07031 51 1D-1 0.03360 52 1D+2 0.06086 53 1D-2 0.10478 54 19 O 1S 1.88505 55 1PX 1.49414 56 1PY 1.70004 57 1PZ 1.62430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111167 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904320 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166728 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611966 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020701 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851091 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849139 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845414 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558841 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861624 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811349 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779631 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.703536 Mulliken charges: 1 1 C -0.111167 2 C -0.207558 3 C 0.095680 4 C -0.100484 5 C -0.125084 6 C -0.166728 7 H 0.209166 8 H 0.145878 9 H 0.153591 10 C -0.611966 11 C -0.020701 12 H 0.148909 13 H 0.150861 14 H 0.154586 15 O -0.558841 16 H 0.138376 17 H 0.188651 18 S 1.220369 19 O -0.703536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053967 3 C 0.095680 4 C -0.100484 5 C 0.023825 6 C -0.015868 10 C -0.214149 11 C 0.272260 15 O -0.558841 18 S 1.220369 19 O -0.703536 APT charges: 1 1 C -0.104387 2 C -0.271592 3 C 0.210349 4 C -0.146067 5 C -0.105655 6 C -0.263730 7 H 0.207829 8 H 0.181979 9 H 0.180917 10 C -0.821089 11 C 0.101611 12 H 0.173440 13 H 0.194151 14 H 0.129581 15 O -0.760397 16 H 0.108338 17 H 0.214093 18 S 1.587762 19 O -0.817154 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077592 2 C -0.090676 3 C 0.210349 4 C -0.146067 5 C 0.067785 6 C -0.069579 10 C -0.399167 11 C 0.339530 15 O -0.760397 18 S 1.587762 19 O -0.817154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9728 Y= -0.9226 Z= -0.8320 Tot= 4.1625 N-N= 3.410979258070D+02 E-N=-6.104132927979D+02 KE=-3.436845583414D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160743 -0.937662 2 O -1.111270 -1.081566 3 O -1.071002 -0.934292 4 O -1.003824 -0.991749 5 O -0.982871 -0.937129 6 O -0.916735 -0.877239 7 O -0.870011 -0.845250 8 O -0.806948 -0.725431 9 O -0.787880 -0.763302 10 O -0.716384 -0.688440 11 O -0.653338 -0.584977 12 O -0.620922 -0.557325 13 O -0.609322 -0.553347 14 O -0.586254 -0.580660 15 O -0.563398 -0.506667 16 O -0.544230 -0.499086 17 O -0.535616 -0.487187 18 O -0.528073 -0.496001 19 O -0.518423 -0.443233 20 O -0.494423 -0.437672 21 O -0.475238 -0.434424 22 O -0.468350 -0.425665 23 O -0.454684 -0.355034 24 O -0.449178 -0.417522 25 O -0.406894 -0.288884 26 O -0.399275 -0.284408 27 O -0.365660 -0.389267 28 O -0.358159 -0.384335 29 O -0.326913 -0.276474 30 V -0.004165 -0.254694 31 V -0.001285 -0.276141 32 V 0.010782 -0.144376 33 V 0.030063 -0.154839 34 V 0.044745 -0.118413 35 V 0.083884 -0.235337 36 V 0.111911 -0.148648 37 V 0.123860 -0.198434 38 V 0.133839 -0.196846 39 V 0.157421 -0.230051 40 V 0.164682 -0.216543 41 V 0.169252 -0.171517 42 V 0.174048 -0.205552 43 V 0.176344 -0.223991 44 V 0.182983 -0.226087 45 V 0.190649 -0.240635 46 V 0.195702 -0.245620 47 V 0.199526 -0.257211 48 V 0.204688 -0.250304 49 V 0.207675 -0.124608 50 V 0.209723 -0.209567 51 V 0.213646 -0.151526 52 V 0.215519 -0.228914 53 V 0.218243 -0.228646 54 V 0.221869 -0.191960 55 V 0.229596 -0.122934 56 V 0.233621 -0.106216 57 V 0.265496 -0.030354 Total kinetic energy from orbitals=-3.436845583414D+01 Exact polarizability: 142.011 3.490 102.865 -8.203 -0.310 38.566 Approx polarizability: 106.388 5.830 95.504 -10.282 -0.286 30.842 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 --- -1.5810 -0.8489 -0.1058 0.4917 0.7072 0.8994 Low frequencies --- 46.0605 115.6566 147.0916 Diagonal vibrational polarizability: 36.8279802 35.4088973 54.3360804 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 -- 46.0604 115.6566 147.0916 Red. masses -- 5.4274 4.9248 3.6101 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5070 3.4728 5.3285 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 8 0.00 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 16 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 17 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 18 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 19 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.6606 270.8105 296.4292 Red. masses -- 3.9019 4.8753 5.1660 Frc consts -- 0.1288 0.2107 0.2675 IR Inten -- 13.4703 3.1967 19.9428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 7 1 -0.15 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 0.09 0.00 -0.08 -0.02 -0.12 0.13 12 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 0.12 -0.06 -0.30 -0.19 -0.02 0.46 15 8 0.04 0.02 -0.07 0.03 -0.10 0.04 0.21 -0.13 -0.16 16 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 17 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.14 0.10 18 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 19 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 7 8 9 A A A Frequencies -- 341.1214 351.3694 431.0775 Red. masses -- 3.8815 4.5230 3.4627 Frc consts -- 0.2661 0.3290 0.3791 IR Inten -- 7.6132 13.0960 39.4057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 2 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 4 6 0.03 0.17 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 5 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 7 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 8 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 9 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 10 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 11 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 12 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 13 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 14 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 15 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.03 -0.10 0.15 16 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 17 1 0.23 0.00 -0.37 0.11 0.05 0.15 -0.09 -0.06 0.27 18 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 19 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 10 11 12 A A A Frequencies -- 445.6545 468.5928 558.3030 Red. masses -- 3.0392 3.5943 4.0368 Frc consts -- 0.3556 0.4650 0.7414 IR Inten -- 9.9446 0.2457 5.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.02 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 17 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 18 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 19 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 13 14 15 A A A Frequencies -- 578.4889 643.3332 692.1893 Red. masses -- 5.4932 7.7141 4.5181 Frc consts -- 1.0831 1.8811 1.2754 IR Inten -- 5.6323 72.2404 23.6074 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 15 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 16 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 17 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 18 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 19 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.9083 798.4015 830.9995 Red. masses -- 4.8015 1.2224 5.2330 Frc consts -- 1.5613 0.4591 2.1291 IR Inten -- 26.7707 49.9948 8.1611 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 16 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 17 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 18 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7775 881.3000 902.3447 Red. masses -- 1.7942 2.9499 1.4699 Frc consts -- 0.7869 1.3499 0.7052 IR Inten -- 82.8553 5.0249 11.7224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.03 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 16 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 17 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 18 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 19 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1259 971.5911 984.8541 Red. masses -- 1.5611 1.7185 1.7034 Frc consts -- 0.8286 0.9558 0.9734 IR Inten -- 8.7982 6.7387 0.6990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.24 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 16 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 17 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 18 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.2235 1068.0321 1084.7866 Red. masses -- 1.8431 6.4836 2.4063 Frc consts -- 1.1932 4.3575 1.6684 IR Inten -- 78.8410 151.4042 78.4609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.12 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 16 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 17 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 18 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 19 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 28 29 30 A A A Frequencies -- 1104.0861 1131.4790 1150.4797 Red. masses -- 2.5102 1.3024 1.4231 Frc consts -- 1.8028 0.9824 1.1098 IR Inten -- 7.1620 20.6840 8.3951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 0.01 -0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 0.01 -0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 0.01 -0.02 0.02 -0.03 0.01 0.01 5 6 0.08 0.00 -0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.02 0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 -0.01 0.05 0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 15 8 0.10 0.04 0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 16 1 0.09 -0.10 -0.01 0.68 0.01 0.34 0.15 -0.03 0.07 17 1 -0.33 -0.01 0.03 0.00 -0.01 0.01 -0.03 -0.01 0.03 18 16 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.05 0.00 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8533 1199.9618 1236.7681 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9604 1.1078 IR Inten -- 9.1225 54.9394 25.8939 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 17 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 18 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9310 1265.1866 1268.5803 Red. masses -- 1.2918 1.2141 1.1305 Frc consts -- 1.1815 1.1451 1.0719 IR Inten -- 29.8440 18.0911 26.2516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 0.04 0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 0.13 0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.01 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 0.39 0.03 0.47 -0.45 0.17 0.48 15 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 16 1 0.27 -0.11 0.10 0.50 0.27 0.21 -0.06 0.67 -0.03 17 1 -0.45 -0.04 0.21 0.28 0.01 -0.09 -0.15 -0.01 0.10 18 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8640 1294.1379 1354.1095 Red. masses -- 1.8496 1.5696 4.1437 Frc consts -- 1.7656 1.5488 4.4765 IR Inten -- 24.6069 39.6065 5.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 16 1 0.00 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 17 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1854 1532.3286 1638.8154 Red. masses -- 4.9343 5.0438 10.4083 Frc consts -- 6.4559 6.9777 16.4699 IR Inten -- 14.7317 38.8792 4.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 17 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 18 16 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 43 44 45 A A A Frequencies -- 1649.9272 2652.9156 2655.3348 Red. masses -- 10.9559 1.0842 1.0856 Frc consts -- 17.5722 4.4959 4.5100 IR Inten -- 16.8065 68.5966 86.9444 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 -0.07 -0.03 0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 -0.09 -0.52 0.10 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 -0.28 0.01 0.68 17 1 0.00 0.00 0.02 0.04 0.51 0.15 0.02 0.22 0.07 18 16 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 46 47 48 A A A Frequencies -- 2719.9203 2734.2750 2747.4296 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5585 4.6265 4.7569 IR Inten -- 60.4505 89.7839 13.8957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 17 1 0.00 0.06 0.02 -0.04 -0.75 -0.27 0.00 0.05 0.02 18 16 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 -- 2752.1030 2757.7908 2766.7583 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8670 IR Inten -- 64.8231 213.2973 135.8266 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.08 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.70 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 18 16 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 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 -- 744.090122621.018703181.37297 X 0.99998 -0.00026 -0.00617 Y 0.00031 0.99996 0.00940 Z 0.00617 -0.00940 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42543 0.68856 0.56728 Zero-point vibrational energy 356047.0 (Joules/Mol) 85.09727 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.27 166.40 211.63 340.50 389.64 (Kelvin) 426.49 490.80 505.54 620.22 641.20 674.20 803.27 832.32 925.61 995.90 1068.88 1148.72 1195.62 1241.34 1267.99 1298.27 1365.58 1397.90 1416.98 1508.16 1536.66 1560.76 1588.53 1627.94 1655.28 1664.45 1726.48 1779.43 1792.61 1820.32 1825.20 1831.37 1861.97 1948.26 2144.04 2204.68 2357.89 2373.87 3816.95 3820.43 3913.35 3934.01 3952.93 3959.66 3967.84 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.342 Vibration 1 0.595 1.979 4.980 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.710 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.403 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.742 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645807D-46 -46.189897 -106.356168 Total V=0 0.153730D+17 16.186759 37.271389 Vib (Bot) 0.846033D-60 -60.072613 -138.322303 Vib (Bot) 1 0.448973D+01 0.652220 1.501793 Vib (Bot) 2 0.176868D+01 0.247649 0.570234 Vib (Bot) 3 0.137967D+01 0.139775 0.321843 Vib (Bot) 4 0.829785D+00 -0.081034 -0.186589 Vib (Bot) 5 0.713346D+00 -0.146700 -0.337789 Vib (Bot) 6 0.642842D+00 -0.191895 -0.441856 Vib (Bot) 7 0.543951D+00 -0.264440 -0.608896 Vib (Bot) 8 0.524620D+00 -0.280155 -0.645081 Vib (Bot) 9 0.403854D+00 -0.393776 -0.906703 Vib (Bot) 10 0.386153D+00 -0.413241 -0.951523 Vib (Bot) 11 0.360386D+00 -0.443233 -1.020581 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332516 Vib (V=0) 0.201392D+03 2.304043 5.305255 Vib (V=0) 1 0.501749D+01 0.700486 1.612929 Vib (V=0) 2 0.233800D+01 0.368844 0.849294 Vib (V=0) 3 0.196748D+01 0.293909 0.676752 Vib (V=0) 4 0.146878D+01 0.166958 0.384435 Vib (V=0) 5 0.137113D+01 0.137078 0.315633 Vib (V=0) 6 0.131440D+01 0.118727 0.273380 Vib (V=0) 7 0.123884D+01 0.093015 0.214174 Vib (V=0) 8 0.122472D+01 0.088039 0.202716 Vib (V=0) 9 0.114273D+01 0.057942 0.133417 Vib (V=0) 10 0.113175D+01 0.053752 0.123769 Vib (V=0) 11 0.111634D+01 0.047797 0.110057 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891665D+06 5.950202 13.700845 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006345 -0.000006762 0.000000872 2 6 -0.000003090 -0.000001944 -0.000003111 3 6 -0.000003958 -0.000005910 0.000003739 4 6 -0.000017709 0.000015078 -0.000005302 5 6 0.000003608 -0.000004545 -0.000000584 6 6 0.000003386 0.000004985 -0.000003208 7 1 -0.000002966 0.000004979 -0.000020076 8 1 0.000000762 0.000000231 -0.000000149 9 1 0.000000965 -0.000001957 -0.000002793 10 6 0.000018257 -0.000003306 0.000033209 11 6 0.000031822 0.000025146 0.000003568 12 1 -0.000001686 0.000003450 0.000002941 13 1 0.000002098 0.000000021 0.000000414 14 1 -0.000006803 -0.000012739 0.000008541 15 8 -0.000011776 -0.000050127 -0.000024431 16 1 -0.000008180 0.000001709 0.000012613 17 1 -0.000004108 -0.000009747 -0.000002667 18 16 -0.000005837 0.000049695 -0.000011965 19 8 -0.000001130 -0.000008257 0.000008391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050127 RMS 0.000013937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030491 RMS 0.000006310 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 --- 0.00110 0.00603 0.00681 0.01161 0.01233 Eigenvalues --- 0.01781 0.01822 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04168 0.04468 Eigenvalues --- 0.06088 0.07070 0.08312 0.08370 0.08941 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11838 Eigenvalues --- 0.14164 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19373 0.21231 0.24581 0.25087 Eigenvalues --- 0.25230 0.25793 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33881 0.38441 0.40299 Eigenvalues --- 0.48164 0.49198 0.52695 0.53118 0.53612 Eigenvalues --- 0.68714 Angle between quadratic step and forces= 69.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032694 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00001 0.00000 0.00001 0.00001 2.63724 R2 2.64468 0.00001 0.00000 0.00001 0.00001 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65589 0.00001 0.00000 0.00001 0.00001 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66174 0.00001 0.00000 0.00004 0.00004 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64718 0.00001 0.00000 0.00001 0.00001 2.64719 R9 2.83892 -0.00001 0.00000 -0.00004 -0.00004 2.83888 R10 2.63825 0.00001 0.00000 0.00000 0.00000 2.63825 R11 2.05884 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10322 -0.00002 0.00000 -0.00008 -0.00008 2.10314 R14 2.08982 0.00001 0.00000 0.00002 0.00002 2.08984 R15 3.47967 0.00001 0.00000 0.00018 0.00018 3.47985 R16 2.09535 -0.00002 0.00000 -0.00009 -0.00009 2.09525 R17 2.70739 0.00002 0.00000 0.00016 0.00016 2.70755 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 3.17339 -0.00003 0.00000 -0.00026 -0.00026 3.17314 R20 2.76834 0.00001 0.00000 0.00003 0.00003 2.76838 A1 2.09816 0.00000 0.00000 -0.00001 -0.00001 2.09815 A2 2.09223 0.00000 0.00000 0.00001 0.00001 2.09224 A3 2.09280 0.00000 0.00000 0.00000 0.00000 2.09280 A4 2.09959 0.00000 0.00000 0.00002 0.00002 2.09960 A5 2.08989 0.00000 0.00000 -0.00002 -0.00002 2.08987 A6 2.09367 0.00000 0.00000 0.00000 0.00000 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A9 2.10389 0.00000 0.00000 0.00001 0.00001 2.10391 A10 2.09512 0.00000 0.00000 -0.00002 -0.00002 2.09510 A11 2.08058 0.00000 0.00000 -0.00001 -0.00001 2.08057 A12 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A13 2.09841 0.00000 0.00000 0.00003 0.00003 2.09843 A14 2.09338 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09140 0.00000 0.00000 0.00001 0.00001 2.09141 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A18 2.09522 0.00000 0.00000 0.00001 0.00001 2.09523 A19 1.91811 0.00001 0.00000 0.00005 0.00005 1.91816 A20 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A21 1.98115 0.00000 0.00000 0.00002 0.00002 1.98117 A22 1.82824 0.00000 0.00000 0.00006 0.00006 1.82830 A23 1.89528 0.00000 0.00000 -0.00017 -0.00017 1.89511 A24 1.87181 0.00000 0.00000 -0.00001 -0.00001 1.87180 A25 1.97776 0.00000 0.00000 0.00012 0.00012 1.97787 A26 1.90131 -0.00001 0.00000 -0.00026 -0.00026 1.90105 A27 1.96465 0.00001 0.00000 0.00012 0.00012 1.96476 A28 1.79460 0.00000 0.00000 0.00006 0.00006 1.79466 A29 1.90226 0.00000 0.00000 -0.00003 -0.00003 1.90223 A30 1.91532 0.00000 0.00000 -0.00002 -0.00002 1.91530 A31 2.08424 0.00001 0.00000 -0.00011 -0.00011 2.08413 A32 1.77656 0.00000 0.00000 -0.00010 -0.00010 1.77646 A33 1.80203 -0.00001 0.00000 -0.00015 -0.00015 1.80188 A34 1.91186 0.00001 0.00000 0.00019 0.00019 1.91205 D1 -0.00433 0.00000 0.00000 -0.00003 -0.00003 -0.00436 D2 -3.13720 0.00000 0.00000 -0.00004 -0.00004 -3.13724 D3 3.13577 0.00000 0.00000 -0.00003 -0.00003 3.13574 D4 0.00290 0.00000 0.00000 -0.00003 -0.00003 0.00286 D5 -0.01081 0.00000 0.00000 -0.00006 -0.00006 -0.01087 D6 3.13672 0.00000 0.00000 -0.00007 -0.00007 3.13665 D7 3.13228 0.00000 0.00000 -0.00007 -0.00007 3.13221 D8 -0.00338 0.00000 0.00000 -0.00007 -0.00007 -0.00345 D9 0.01683 0.00000 0.00000 0.00017 0.00017 0.01700 D10 -3.09371 0.00000 0.00000 0.00015 0.00015 -3.09356 D11 -3.13351 0.00000 0.00000 0.00018 0.00018 -3.13333 D12 0.03914 0.00000 0.00000 0.00016 0.00016 0.03930 D13 -0.01433 0.00000 0.00000 -0.00022 -0.00022 -0.01456 D14 3.08842 0.00000 0.00000 -0.00037 -0.00037 3.08805 D15 3.09607 0.00000 0.00000 -0.00020 -0.00020 3.09587 D16 -0.08436 0.00000 0.00000 -0.00035 -0.00035 -0.08471 D17 1.69205 0.00001 0.00000 0.00013 0.00013 1.69218 D18 -0.33669 0.00000 0.00000 0.00000 0.00000 -0.33669 D19 -2.46499 0.00000 0.00000 -0.00004 -0.00004 -2.46502 D20 -1.41810 0.00000 0.00000 0.00011 0.00011 -1.41800 D21 2.83635 0.00000 0.00000 -0.00003 -0.00003 2.83632 D22 0.70805 0.00000 0.00000 -0.00006 -0.00006 0.70799 D23 -0.00064 0.00000 0.00000 0.00013 0.00013 -0.00051 D24 3.13871 0.00000 0.00000 0.00015 0.00015 3.13886 D25 -3.10281 0.00000 0.00000 0.00028 0.00028 -3.10252 D26 0.03655 0.00000 0.00000 0.00030 0.00030 0.03685 D27 -2.82609 0.00000 0.00000 0.00013 0.00013 -2.82597 D28 -0.84007 0.00000 0.00000 0.00010 0.00010 -0.83997 D29 1.28845 0.00000 0.00000 -0.00002 -0.00002 1.28842 D30 0.27639 0.00000 0.00000 -0.00002 -0.00002 0.27637 D31 2.26241 0.00000 0.00000 -0.00005 -0.00005 2.26237 D32 -1.89225 0.00000 0.00000 -0.00017 -0.00017 -1.89243 D33 0.01327 0.00000 0.00000 0.00001 0.00001 0.01328 D34 -3.13425 0.00000 0.00000 0.00002 0.00002 -3.13424 D35 -3.12608 0.00000 0.00000 -0.00001 -0.00001 -3.12609 D36 0.00958 0.00000 0.00000 0.00000 0.00000 0.00957 D37 -0.41660 0.00000 0.00000 0.00073 0.00073 -0.41587 D38 -2.39911 0.00000 0.00000 0.00061 0.00061 -2.39850 D39 1.72222 0.00000 0.00000 0.00068 0.00068 1.72290 D40 -0.26029 0.00000 0.00000 0.00056 0.00056 -0.25973 D41 -2.59421 0.00000 0.00000 0.00066 0.00066 -2.59354 D42 1.70647 0.00000 0.00000 0.00055 0.00055 1.70702 D43 1.10284 0.00001 0.00000 0.00085 0.00085 1.10369 D44 -3.07753 0.00001 0.00000 0.00090 0.00090 -3.07664 D45 -1.05529 0.00000 0.00000 0.00089 0.00089 -1.05440 D46 -0.46454 -0.00001 0.00000 -0.00113 -0.00113 -0.46567 D47 1.43464 -0.00001 0.00000 -0.00128 -0.00128 1.43335 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001612 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-3.320245D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.113 -DE/DX = 0.0 ! ! R14 R(10,17) 1.1059 -DE/DX = 0.0 ! ! R15 R(10,18) 1.8414 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,16) 1.107 -DE/DX = 0.0 ! ! R19 R(15,18) 1.6793 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2155 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8759 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9086 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2974 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.742 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9587 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3051 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1265 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5442 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0416 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2085 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7119 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2299 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9419 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8281 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9007 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0511 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0473 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.8999 -DE/DX = 0.0 ! ! A20 A(3,10,17) 112.4026 -DE/DX = 0.0 ! ! A21 A(3,10,18) 113.5118 -DE/DX = 0.0 ! ! A22 A(7,10,17) 104.7502 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.5913 -DE/DX = 0.0 ! ! A24 A(17,10,18) 107.2469 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3171 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9371 -DE/DX = 0.0 ! ! A27 A(4,11,16) 112.5659 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8232 -DE/DX = 0.0 ! ! A29 A(14,11,16) 108.9915 -DE/DX = 0.0 ! ! A30 A(15,11,16) 109.7396 -DE/DX = 0.0 ! ! A31 A(11,15,18) 119.4182 -DE/DX = 0.0 ! ! A32 A(10,18,15) 101.7895 -DE/DX = 0.0 ! ! A33 A(10,18,19) 103.2489 -DE/DX = 0.0 ! ! A34 A(15,18,19) 109.5413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2481 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7483 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1659 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6194 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7206 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4664 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1936 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.964 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2567 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5368 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2424 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8213 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9535 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3919 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8334 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9471 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -19.2907 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -141.2333 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2513 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 162.5108 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 40.5683 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0368 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8348 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7776 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.094 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9232 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.1326 -DE/DX = 0.0 ! ! D29 D(3,4,11,16) 73.8225 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8362 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6268 -DE/DX = 0.0 ! ! D32 D(5,4,11,16) -108.4181 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7606 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5795 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1112 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5487 -DE/DX = 0.0 ! ! D37 D(3,10,18,15) -23.8695 -DE/DX = 0.0 ! ! D38 D(3,10,18,19) -137.459 -DE/DX = 0.0 ! ! D39 D(7,10,18,15) 98.6761 -DE/DX = 0.0 ! ! D40 D(7,10,18,19) -14.9134 -DE/DX = 0.0 ! ! D41 D(17,10,18,15) -148.637 -DE/DX = 0.0 ! ! D42 D(17,10,18,19) 97.7735 -DE/DX = 0.0 ! ! D43 D(4,11,15,18) 63.1882 -DE/DX = 0.0 ! ! D44 D(14,11,15,18) -176.3297 -DE/DX = 0.0 ! ! D45 D(16,11,15,18) -60.4638 -DE/DX = 0.0 ! ! D46 D(11,15,18,10) -26.6162 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:43:53 2018.