Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.25318 -0.82626 -0.43029 C -4.59636 -0.37672 -0.14036 C -5.43291 -1.13889 0.64995 C -4.94727 -2.35405 1.16114 C -3.65591 -2.78618 0.8825 C -2.79158 -2.02277 0.08004 C -2.63711 0.18752 -1.27734 C -4.77366 0.9025 -0.81599 H -6.45638 -0.81092 0.8792 H -5.6049 -2.97019 1.79238 H -3.29897 -3.74172 1.29492 H -1.77335 -2.37806 -0.13102 H -1.77141 0.58671 -0.79142 H -4.99053 1.66405 -0.09633 S -3.5774 1.21256 -1.49009 O -4.56278 1.43229 -2.37906 O -3.51118 0.89727 -2.76775 H -5.57664 0.83112 -1.51957 H -2.35746 -0.24627 -2.21463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,19) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.3452 estimate D2E/DX2 ! ! R20 R(15,17) 1.3177 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,19) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,19) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,19) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,18) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,18) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,18) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 135.1036 estimate D2E/DX2 ! ! A33 A(7,15,17) 86.4861 estimate D2E/DX2 ! ! A34 A(8,15,16) 74.3322 estimate D2E/DX2 ! ! A35 A(8,15,17) 117.0225 estimate D2E/DX2 ! ! A36 A(16,15,17) 55.6051 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -119.6802 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 60.3229 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -87.1768 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -117.4689 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 153.1412 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 122.8491 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 119.6828 estimate D2E/DX2 ! ! D44 D(19,7,15,16) 32.5053 estimate D2E/DX2 ! ! D45 D(19,7,15,17) 2.2132 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 132.9279 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 96.2152 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -107.392 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -144.1046 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(18,8,15,16) 13.2477 estimate D2E/DX2 ! ! D54 D(18,8,15,17) -23.465 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.253182 -0.826260 -0.430295 2 6 0 -4.596362 -0.376722 -0.140363 3 6 0 -5.432913 -1.138894 0.649947 4 6 0 -4.947271 -2.354050 1.161142 5 6 0 -3.655906 -2.786176 0.882499 6 6 0 -2.791576 -2.022772 0.080037 7 6 0 -2.637105 0.187522 -1.277337 8 6 0 -4.773660 0.902499 -0.815993 9 1 0 -6.456377 -0.810919 0.879204 10 1 0 -5.604897 -2.970192 1.792382 11 1 0 -3.298974 -3.741715 1.294918 12 1 0 -1.773350 -2.378056 -0.131018 13 1 0 -1.771409 0.586714 -0.791420 14 1 0 -4.990534 1.664048 -0.096334 15 16 0 -3.577405 1.212564 -1.490087 16 8 0 -4.562784 1.432291 -2.379062 17 8 0 -3.511175 0.897270 -2.767751 18 1 0 -5.576641 0.831119 -1.519575 19 1 0 -2.357457 -0.246274 -2.214630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.257883 2.878442 4.067310 5.197812 5.408851 17 O 2.915616 3.115101 4.418110 5.298080 5.187778 18 H 3.054815 2.078954 2.934013 4.210422 4.748052 19 H 2.079077 3.054881 4.296627 4.748231 4.210615 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.595846 2.543912 1.663831 4.385657 6.153763 17 O 4.141783 1.867907 2.324490 4.989229 6.335278 18 H 4.296514 3.018902 1.070000 3.037164 5.041807 19 H 2.934264 1.070000 3.018924 5.166409 5.832816 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 6.470370 5.230047 3.320750 2.333994 1.345188 17 O 6.170129 4.549743 2.651248 3.148478 1.317658 18 H 5.832662 5.166422 3.881976 1.750116 2.035514 19 H 5.041973 3.037617 1.750099 3.881958 2.035054 16 17 18 19 16 O 0.000000 17 O 1.242259 0.000000 18 H 1.458778 2.414222 0.000000 19 H 2.776343 1.716013 3.465115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601681 0.741311 0.115612 2 6 0 0.557026 -0.703693 0.131272 3 6 0 1.716660 -1.440059 -0.004105 4 6 0 2.932283 -0.752389 -0.156236 5 6 0 2.975227 0.636830 -0.171176 6 6 0 1.804522 1.401427 -0.034652 7 6 0 -0.768076 1.212635 0.278112 8 6 0 -0.838938 -1.085898 0.303089 9 1 0 1.699110 -2.538787 0.005666 10 1 0 3.863261 -1.328598 -0.265005 11 1 0 3.939926 1.152011 -0.291552 12 1 0 1.855056 2.499068 -0.048358 13 1 0 -0.842560 1.807551 1.164355 14 1 0 -0.949402 -1.655644 1.202025 15 16 0 -1.608785 0.089564 0.387913 16 8 0 -2.255012 -0.705841 -0.483438 17 8 0 -2.181786 0.511257 -0.721172 18 1 0 -1.159833 -1.668090 -0.535349 19 1 0 -1.052931 1.795171 -0.573010 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0015616 0.8257401 0.6890988 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.137012120021 1.400875094840 0.218474245599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.052626792882 -1.329787428038 0.248067742705 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.244017475270 -2.721316966646 -0.007756979395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.541211900903 -1.421809947682 -0.295243589196 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 5.622364155667 1.203433737816 -0.323474870560 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 3.410052981030 2.648313041919 -0.065482455139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.451452651743 2.291547254946 0.525555180107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.585362204992 -2.052049319140 0.572755621254 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.210852193530 -4.797611573969 0.010706656886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.300505762390 -2.510685944361 -0.500787389465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.445380522495 2.176985043188 -0.550953688925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.505547606800 4.722553633967 -0.091383854174 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.592207352416 3.415776038510 2.200311866593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.794110079794 -3.128714519511 2.271498847300 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.040163663942 0.169250703855 0.733049349011 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.261354164452 -1.333846880598 -0.913565130938 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.122977677671 0.966135072160 -1.362816923530 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.191767470324 -3.152233368435 -1.011662232330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.989751236852 3.392381088340 -1.082832726564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 363.0439364783 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) = 0.845802496152 A.U. after 23 cycles NFock= 22 Conv=0.85D-08 -V/T= 1.0237 ********************************************************************** 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 -- -1.57520 -1.22598 -1.17074 -1.09005 -0.97789 Alpha occ. eigenvalues -- -0.93586 -0.90141 -0.80567 -0.76122 -0.75155 Alpha occ. eigenvalues -- -0.72446 -0.68145 -0.61761 -0.59348 -0.58319 Alpha occ. eigenvalues -- -0.56578 -0.54641 -0.53877 -0.51736 -0.50707 Alpha occ. eigenvalues -- -0.49323 -0.46731 -0.44555 -0.43504 -0.38876 Alpha occ. eigenvalues -- -0.36908 -0.34932 -0.31687 -0.22809 Alpha virt. eigenvalues -- 0.00009 0.00305 0.05366 0.07208 0.08738 Alpha virt. eigenvalues -- 0.10519 0.12176 0.13800 0.14845 0.15861 Alpha virt. eigenvalues -- 0.16445 0.17239 0.17419 0.18418 0.18765 Alpha virt. eigenvalues -- 0.19188 0.19627 0.20346 0.21367 0.21720 Alpha virt. eigenvalues -- 0.21927 0.22282 0.23230 0.43898 0.44931 Alpha virt. eigenvalues -- 0.46387 0.47158 0.49005 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.57520 -1.22598 -1.17074 -1.09005 -0.97789 1 1 C 1S 0.06628 0.30633 0.07721 0.23817 0.25831 2 1PX -0.05836 -0.10755 -0.05092 0.18337 0.07129 3 1PY -0.02175 -0.05791 0.05714 -0.04615 0.18973 4 1PZ -0.00027 0.01981 -0.00007 -0.02296 -0.00543 5 2 C 1S 0.07113 0.29164 -0.09585 0.24620 -0.29510 6 1PX -0.06281 -0.09224 0.06065 0.18103 -0.05105 7 1PY 0.02248 0.07361 0.05393 0.02946 0.18012 8 1PZ -0.00114 0.01841 -0.00485 -0.02344 0.00140 9 3 C 1S 0.00237 0.08280 -0.03758 0.36300 -0.41188 10 1PX -0.00935 -0.04757 0.02803 0.03578 0.04949 11 1PY 0.00343 0.04256 -0.00159 0.13794 -0.01666 12 1PZ -0.00008 0.00691 -0.00288 -0.00503 -0.00735 13 4 C 1S -0.00198 0.03631 -0.00478 0.40780 -0.16019 14 1PX -0.00052 -0.02791 0.00576 -0.11424 0.09149 15 1PY 0.00050 0.01002 0.00279 0.08210 0.13447 16 1PZ -0.00010 0.00359 -0.00063 0.01370 -0.01240 17 5 C 1S -0.00185 0.03654 0.00207 0.40720 0.20178 18 1PX -0.00056 -0.02903 -0.00357 -0.11871 -0.08115 19 1PY -0.00041 -0.00789 0.00358 -0.07500 0.13088 20 1PZ -0.00010 0.00382 0.00023 0.01535 0.00936 21 6 C 1S 0.00181 0.08748 0.03061 0.35991 0.41994 22 1PX -0.00843 -0.05431 -0.02401 0.02959 -0.03007 23 1PY -0.00300 -0.03914 0.00213 -0.13986 -0.01413 24 1PZ -0.00002 0.00806 0.00184 -0.00233 0.00539 25 7 C 1S 0.18205 0.36512 0.29399 -0.09815 0.17310 26 1PX -0.06676 0.04846 -0.07856 0.06724 0.10001 27 1PY -0.10720 -0.10917 0.00378 0.01853 0.03950 28 1PZ -0.03190 0.01558 -0.03944 -0.01323 0.01613 29 8 C 1S 0.22379 0.30395 -0.34272 -0.07699 -0.16193 30 1PX -0.08712 0.07737 0.09700 0.06348 -0.13597 31 1PY 0.11761 0.10082 0.01540 -0.02132 0.03382 32 1PZ -0.04393 0.02426 0.03326 -0.01614 -0.01097 33 9 H 1S 0.00124 0.02226 -0.01793 0.10166 -0.17771 34 10 H 1S -0.00079 0.00532 -0.00107 0.12117 -0.06840 35 11 H 1S -0.00076 0.00535 0.00059 0.12096 0.08589 36 12 H 1S 0.00080 0.02463 0.01532 0.10032 0.18183 37 13 H 1S 0.04563 0.13516 0.11687 -0.04057 0.09278 38 14 H 1S 0.05910 0.11221 -0.14417 -0.03240 -0.08036 39 15 S 1S 0.55251 0.19348 0.02672 -0.10601 0.00894 40 1PX -0.02265 0.33937 -0.01287 -0.07992 -0.01006 41 1PY -0.05416 0.05011 0.41847 -0.01468 -0.01465 42 1PZ -0.28142 0.14431 -0.06793 -0.04803 0.02186 43 1D 0 0.01928 -0.05594 0.02910 0.02050 -0.01518 44 1D+1 0.05712 -0.05122 0.01362 0.01611 -0.00221 45 1D-1 0.01004 -0.01251 -0.07133 0.00371 0.03625 46 1D+2 -0.00693 -0.01820 0.01648 0.01711 -0.00595 47 1D-2 0.01004 -0.00465 -0.00442 -0.00043 0.04357 48 16 O 1S 0.36637 -0.29672 -0.41737 0.08511 0.24019 49 1PX 0.14696 0.06737 -0.11922 -0.04135 -0.00522 50 1PY 0.22446 -0.21086 0.13869 0.08263 -0.02847 51 1PZ 0.10403 0.02755 -0.11279 -0.04214 0.03883 52 17 O 1S 0.37527 -0.28177 0.45452 0.09991 -0.22511 53 1PX 0.11813 0.09230 0.07784 -0.04625 -0.01627 54 1PY -0.18910 0.20872 0.12089 -0.08569 -0.04648 55 1PZ 0.19552 -0.04272 0.10354 -0.01088 -0.00871 56 18 H 1S 0.09851 0.08455 -0.19659 -0.02561 -0.04758 57 19 H 1S 0.07480 0.12022 0.16479 -0.03720 0.06307 6 7 8 9 10 O O O O O Eigenvalues -- -0.93586 -0.90141 -0.80567 -0.76122 -0.75155 1 1 C 1S -0.36249 0.10108 -0.11341 0.17750 -0.19226 2 1PX -0.04516 -0.14806 0.20222 -0.02474 -0.16415 3 1PY 0.07334 0.03963 0.20251 0.18836 0.02212 4 1PZ 0.00400 0.02615 -0.04100 -0.05126 -0.00940 5 2 C 1S -0.34813 -0.03968 -0.11430 -0.18848 0.14879 6 1PX -0.01044 0.17253 0.19089 -0.11902 -0.03950 7 1PY -0.08362 0.03402 -0.21618 0.04530 -0.23553 8 1PZ 0.00131 -0.02405 -0.03413 -0.04425 -0.03353 9 3 C 1S -0.01455 0.26149 0.32120 -0.05786 0.05234 10 1PX 0.21986 0.10076 -0.03728 0.22163 -0.23033 11 1PY -0.01527 0.00651 -0.10510 -0.04580 -0.05935 12 1PZ -0.02653 -0.01249 0.00260 -0.04498 0.01563 13 4 C 1S 0.40436 0.17384 -0.17659 0.23868 -0.15508 14 1PX 0.07539 -0.07464 -0.18492 0.07813 0.03166 15 1PY 0.08750 -0.15762 -0.18579 -0.12161 0.13293 16 1PZ -0.00928 0.01024 0.02253 -0.01438 -0.00917 17 5 C 1S 0.35053 -0.24185 -0.17828 -0.16011 0.24368 18 1PX 0.08797 0.04015 -0.17283 0.01937 0.10329 19 1PY -0.13146 -0.13688 0.19617 -0.15370 0.13371 20 1PZ -0.00936 -0.00374 0.01813 -0.00712 -0.01649 21 6 C 1S -0.10177 -0.23092 0.31949 0.01278 -0.04599 22 1PX 0.20505 -0.14100 -0.03149 -0.23147 0.22952 23 1PY 0.00473 0.01181 0.10759 0.03625 0.06713 24 1PZ -0.02518 0.01869 -0.00056 0.01115 -0.03778 25 7 C 1S 0.07236 0.32069 0.00686 0.02312 0.25686 26 1PX -0.19687 0.05336 -0.16068 0.19388 -0.04746 27 1PY 0.00356 0.05192 0.11230 0.12030 0.19560 28 1PZ 0.01912 0.04536 -0.03885 -0.17696 -0.05699 29 8 C 1S 0.01909 -0.31290 0.01510 0.16338 0.04638 30 1PX -0.18892 -0.04775 -0.17263 -0.09500 0.17782 31 1PY 0.00612 0.03803 -0.11971 -0.16062 -0.18669 32 1PZ 0.02472 -0.03156 -0.01606 -0.16480 -0.16215 33 9 H 1S 0.00069 0.11292 0.20434 -0.00030 0.06171 34 10 H 1S 0.19202 0.08711 -0.11367 0.18549 -0.09427 35 11 H 1S 0.16675 -0.12302 -0.11460 -0.10371 0.20308 36 12 H 1S -0.03694 -0.10092 0.20386 0.02081 0.02688 37 13 H 1S 0.04383 0.17359 0.02929 -0.03642 0.15777 38 14 H 1S 0.02232 -0.15734 0.04564 0.05226 -0.00187 39 15 S 1S 0.19663 -0.00233 0.09635 -0.24343 -0.22260 40 1PX 0.02982 -0.02494 -0.09890 0.05031 0.02132 41 1PY 0.02913 0.08394 0.01704 -0.08834 0.11407 42 1PZ 0.05328 0.02603 -0.00606 -0.15531 -0.09830 43 1D 0 -0.02700 -0.02103 -0.01352 0.03471 0.01390 44 1D+1 -0.01678 0.00226 -0.00835 -0.03057 -0.01652 45 1D-1 -0.00623 0.05655 -0.01605 -0.01381 0.02091 46 1D+2 -0.04078 0.00082 -0.04992 -0.02553 -0.01587 47 1D-2 0.00608 0.08510 -0.00142 -0.03335 0.02895 48 16 O 1S -0.08573 0.39305 -0.03264 0.00659 0.28086 49 1PX 0.07706 -0.07628 0.08016 0.18476 -0.00415 50 1PY -0.13384 0.00522 -0.17832 -0.16782 -0.09505 51 1PZ 0.13267 0.01219 0.17504 -0.16920 -0.23572 52 17 O 1S -0.13479 -0.33483 -0.01064 0.28367 0.04387 53 1PX 0.08932 -0.03161 0.08630 0.11112 0.04397 54 1PY 0.15876 -0.08935 0.22211 0.07549 -0.00550 55 1PZ 0.08228 0.01090 0.11717 -0.23449 -0.15759 56 18 H 1S 0.02174 -0.11023 0.08466 0.23966 0.15911 57 19 H 1S 0.04989 0.11752 0.08951 0.12082 0.21796 11 12 13 14 15 O O O O O Eigenvalues -- -0.72446 -0.68145 -0.61761 -0.59348 -0.58319 1 1 C 1S 0.03821 0.10447 0.12145 0.19100 -0.04714 2 1PX 0.07082 0.08744 -0.11580 -0.18682 -0.11338 3 1PY -0.22183 -0.02298 -0.02364 0.05436 -0.24285 4 1PZ -0.10380 0.02413 -0.06803 0.05523 0.07020 5 2 C 1S 0.10812 0.09547 0.12927 -0.16445 -0.03424 6 1PX 0.15439 0.07010 -0.12927 0.18724 -0.11203 7 1PY 0.16182 0.02349 0.02587 0.08376 0.23991 8 1PZ -0.12219 0.04682 -0.01877 0.00677 0.07318 9 3 C 1S -0.06825 -0.13186 0.00845 0.18807 0.01008 10 1PX -0.09708 -0.10213 -0.06269 -0.02779 0.29926 11 1PY 0.16847 0.16860 -0.22386 -0.21033 0.00215 12 1PZ -0.02422 0.03152 -0.00784 0.02110 -0.00446 13 4 C 1S -0.08695 0.01938 0.02522 -0.19233 0.00885 14 1PX -0.06974 0.02578 0.30733 -0.11911 -0.17311 15 1PY 0.12673 0.16755 -0.16058 0.07948 -0.22701 16 1PZ -0.00519 0.00352 -0.04704 0.02258 0.04091 17 5 C 1S 0.02594 -0.00082 0.00571 0.19024 -0.01742 18 1PX -0.04368 0.00431 0.30082 0.18786 -0.18425 19 1PY -0.04768 -0.18188 0.12931 0.12439 0.22510 20 1PZ -0.00660 0.00661 -0.05395 -0.01422 0.03830 21 6 C 1S -0.11653 -0.11667 0.02733 -0.18258 0.03840 22 1PX 0.01753 -0.13454 -0.05998 0.02250 0.29710 23 1PY -0.16840 -0.16167 0.23764 -0.16819 0.00373 24 1PZ -0.03418 0.03043 -0.03124 0.01446 -0.00688 25 7 C 1S -0.12210 0.06700 -0.08606 0.02328 0.00036 26 1PX -0.12781 -0.03407 0.10242 0.33672 -0.05507 27 1PY -0.09970 0.23031 -0.09967 -0.03369 -0.17045 28 1PZ -0.24537 0.04499 -0.24463 0.01328 0.07199 29 8 C 1S -0.21423 0.10556 -0.06201 -0.05215 0.00003 30 1PX -0.10183 -0.04218 0.15224 -0.32105 -0.00147 31 1PY 0.08282 -0.25776 0.05520 0.02275 0.08587 32 1PZ -0.28657 0.16364 -0.02368 0.08849 0.09379 33 9 H 1S -0.13233 -0.16308 0.15256 0.23878 0.00021 34 10 H 1S -0.11676 -0.03316 0.24472 -0.19569 -0.01681 35 11 H 1S -0.02569 -0.05249 0.22258 0.24904 -0.04994 36 12 H 1S -0.15473 -0.15728 0.16897 -0.20695 0.03103 37 13 H 1S -0.20331 0.13640 -0.20869 -0.00974 -0.02208 38 14 H 1S -0.26074 0.21880 -0.07397 0.03461 0.01989 39 15 S 1S -0.00804 -0.03345 -0.00137 -0.00948 0.00647 40 1PX 0.00680 -0.28271 -0.13935 -0.00172 0.07666 41 1PY 0.04306 0.00665 0.00057 -0.18130 0.03935 42 1PZ -0.18557 0.08571 -0.05891 0.02544 0.05239 43 1D 0 0.01035 -0.05232 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0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84273 37 13 H 1S 0.00000 0.77079 38 14 H 1S 0.00000 0.00000 0.76798 39 15 S 1S 0.00000 0.00000 0.00000 1.63014 40 1PX 0.00000 0.00000 0.00000 0.00000 0.94709 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75112 42 1PZ 0.00000 0.91411 43 1D 0 0.00000 0.00000 0.09238 44 1D+1 0.00000 0.00000 0.00000 0.06048 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.11478 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.03029 47 1D-2 0.00000 0.17592 48 16 O 1S 0.00000 0.00000 1.83092 49 1PX 0.00000 0.00000 0.00000 1.87963 50 1PY 0.00000 0.00000 0.00000 0.00000 1.14305 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63613 52 17 O 1S 0.00000 1.78845 53 1PX 0.00000 0.00000 1.78729 54 1PY 0.00000 0.00000 0.00000 1.15931 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.71406 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.71976 57 19 H 1S 0.00000 0.75602 Gross orbital populations: 1 1 1 C 1S 1.08846 2 1PX 0.92663 3 1PY 0.96136 4 1PZ 1.00095 5 2 C 1S 1.09055 6 1PX 0.92284 7 1PY 0.96161 8 1PZ 0.99150 9 3 C 1S 1.10437 10 1PX 0.97563 11 1PY 1.07250 12 1PZ 1.02600 13 4 C 1S 1.10549 14 1PX 1.03500 15 1PY 0.99708 16 1PZ 0.99848 17 5 C 1S 1.10521 18 1PX 1.04073 19 1PY 0.99267 20 1PZ 1.00635 21 6 C 1S 1.10422 22 1PX 0.97462 23 1PY 1.07112 24 1PZ 1.02042 25 7 C 1S 1.08609 26 1PX 1.10486 27 1PY 1.27204 28 1PZ 1.22071 29 8 C 1S 1.09265 30 1PX 1.08360 31 1PY 1.27496 32 1PZ 1.23659 33 9 H 1S 0.84119 34 10 H 1S 0.85085 35 11 H 1S 0.85028 36 12 H 1S 0.84273 37 13 H 1S 0.77079 38 14 H 1S 0.76798 39 15 S 1S 1.63014 40 1PX 0.94709 41 1PY 0.75112 42 1PZ 0.91411 43 1D 0 0.09238 44 1D+1 0.06048 45 1D-1 0.11478 46 1D+2 0.03029 47 1D-2 0.17592 48 16 O 1S 1.83092 49 1PX 1.87963 50 1PY 1.14305 51 1PZ 1.63613 52 17 O 1S 1.78845 53 1PX 1.78729 54 1PY 1.15931 55 1PZ 1.71406 56 18 H 1S 0.71976 57 19 H 1S 0.75602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.977407 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.966497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178494 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136043 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144962 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170376 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.683694 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.687807 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841186 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850852 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842729 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.770790 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.767981 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.716311 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.489719 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.449100 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.719760 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.756016 Mulliken charges: 1 1 C 0.022593 2 C 0.033503 3 C -0.178494 4 C -0.136043 5 C -0.144962 6 C -0.170376 7 C -0.683694 8 C -0.687807 9 H 0.158814 10 H 0.149148 11 H 0.149722 12 H 0.157271 13 H 0.229210 14 H 0.232019 15 S 1.283689 16 O -0.489719 17 O -0.449100 18 H 0.280240 19 H 0.243984 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022593 2 C 0.033503 3 C -0.019679 4 C 0.013106 5 C 0.004761 6 C -0.013105 7 C -0.210500 8 C -0.175548 15 S 1.283689 16 O -0.489719 17 O -0.449100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8880 Y= 0.3392 Z= 2.5304 Tot= 4.6513 N-N= 3.630439364783D+02 E-N=-6.495928258458D+02 KE=-3.567464313688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.575197 -1.284672 2 O -1.225978 -1.117292 3 O -1.170737 -1.046190 4 O -1.090054 -1.075268 5 O -0.977891 -0.962447 6 O -0.935863 -0.897393 7 O -0.901409 -0.855832 8 O -0.805667 -0.753867 9 O -0.761219 -0.704165 10 O -0.751554 -0.708481 11 O -0.724457 -0.647413 12 O -0.681445 -0.586254 13 O -0.617614 -0.564404 14 O -0.593482 -0.576715 15 O -0.583189 -0.468583 16 O -0.565777 -0.550979 17 O -0.546411 -0.523999 18 O -0.538768 -0.457906 19 O -0.517360 -0.473954 20 O -0.507071 -0.445648 21 O -0.493228 -0.455371 22 O -0.467308 -0.446888 23 O -0.445554 -0.415700 24 O -0.435045 -0.383857 25 O -0.388764 -0.247299 26 O -0.369077 -0.394062 27 O -0.349325 -0.367263 28 O -0.316870 -0.175971 29 O -0.228085 -0.249451 30 V 0.000093 -0.286799 31 V 0.003053 -0.286201 32 V 0.053656 -0.085395 33 V 0.072079 -0.072214 34 V 0.087381 -0.225313 35 V 0.105193 -0.139900 36 V 0.121757 -0.200377 37 V 0.138003 -0.154129 38 V 0.148453 -0.136335 39 V 0.158614 -0.201233 40 V 0.164450 -0.205544 41 V 0.172394 -0.165046 42 V 0.174193 -0.197259 43 V 0.184183 -0.203903 44 V 0.187646 -0.242309 45 V 0.191885 -0.249682 46 V 0.196270 -0.256519 47 V 0.203460 -0.255695 48 V 0.213670 -0.238262 49 V 0.217198 -0.227988 50 V 0.219274 -0.204965 51 V 0.222818 -0.255168 52 V 0.232302 -0.216584 53 V 0.438984 -0.115654 54 V 0.449314 -0.047490 55 V 0.463867 -0.120658 56 V 0.471576 -0.100303 57 V 0.490048 -0.066352 Total kinetic energy from orbitals=-3.567464313688D+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 -0.023649788 -0.054543090 0.041985564 2 6 -0.000136222 -0.064258065 0.038809044 3 6 -0.007330563 0.005094039 0.000206809 4 6 -0.002217318 -0.007425074 0.005263545 5 6 -0.000682157 -0.008059325 0.005139559 6 6 0.008542287 0.000554456 -0.003224525 7 6 0.285890303 -0.285967481 0.129002146 8 6 -0.315296359 -0.116845700 0.346651602 9 1 0.005195315 -0.001584389 -0.001423456 10 1 0.002993680 0.002930642 -0.003064641 11 1 -0.001657235 0.004500685 -0.002122500 12 1 -0.005225751 0.001879315 0.000866162 13 1 0.044921955 0.004125991 0.014476516 14 1 -0.025148126 0.027991433 0.031780646 15 16 0.359230900 0.472774703 0.398772228 16 8 -0.438750457 0.238285892 -0.373034970 17 8 0.173891880 -0.149108878 -0.596775245 18 1 -0.109196581 -0.023674892 -0.001794531 19 1 0.048624237 -0.046670263 -0.031513955 ------------------------------------------------------------------- Cartesian Forces: Max 0.596775245 RMS 0.175524409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.623081468 RMS 0.117714675 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01647 0.01662 0.02085 0.02115 0.02132 Eigenvalues --- 0.02157 0.02188 0.02225 0.02240 0.04642 Eigenvalues --- 0.05790 0.06669 0.07813 0.08006 0.08068 Eigenvalues --- 0.09077 0.09748 0.10076 0.10080 0.11870 Eigenvalues --- 0.14183 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16225 0.22000 0.22597 0.23750 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35080 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.42018 0.43675 0.46218 Eigenvalues --- 0.47671 0.48700 1.06175 1.12443 1.63381 Eigenvalues --- 1.91164 RFO step: Lambda=-7.72296847D-01 EMin= 1.64681048D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04910407 RMS(Int)= 0.00101099 Iteration 2 RMS(Cart)= 0.00107034 RMS(Int)= 0.00035470 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00035470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.06809 0.00000 0.00887 0.00826 2.74039 R2 2.60834 0.00703 0.00000 0.00176 0.00171 2.61005 R3 2.75459 0.09240 0.00000 0.03337 0.03323 2.78781 R4 2.60845 0.00714 0.00000 0.00189 0.00184 2.61029 R5 2.75428 0.08991 0.00000 0.03387 0.03370 2.78799 R6 2.65490 -0.00065 0.00000 0.00076 0.00081 2.65570 R7 2.07664 -0.00561 0.00000 -0.00247 -0.00247 2.07417 R8 2.62665 -0.01057 0.00000 -0.00231 -0.00221 2.62443 R9 2.07919 -0.00519 0.00000 -0.00229 -0.00229 2.07690 R10 2.65491 -0.00023 0.00000 0.00083 0.00088 2.65579 R11 2.07917 -0.00524 0.00000 -0.00231 -0.00231 2.07686 R12 2.07660 -0.00562 0.00000 -0.00247 -0.00247 2.07413 R13 2.02201 0.04446 0.00000 0.01899 0.01899 2.04100 R14 2.65917 0.49612 0.00000 0.13269 0.13311 2.79228 R15 2.02201 0.05923 0.00000 0.02530 0.02530 2.04731 R16 2.02201 0.04639 0.00000 0.01982 0.01982 2.04182 R17 2.66013 0.57346 0.00000 0.15286 0.15326 2.81339 R18 2.02201 0.08471 0.00000 0.03618 0.03618 2.05819 R19 2.54204 0.60684 0.00000 0.12331 0.12331 2.66534 R20 2.49001 0.62308 0.00000 0.11350 0.11350 2.60352 A1 2.10144 -0.01975 0.00000 -0.00371 -0.00355 2.09789 A2 1.86809 0.09251 0.00000 0.02098 0.02017 1.88827 A3 2.31365 -0.07276 0.00000 -0.01727 -0.01666 2.29699 A4 2.10154 -0.01790 0.00000 -0.00354 -0.00336 2.09818 A5 1.86811 0.08773 0.00000 0.02031 0.01949 1.88760 A6 2.31354 -0.06983 0.00000 -0.01676 -0.01614 2.29740 A7 2.06738 0.01812 0.00000 0.00448 0.00432 2.07170 A8 2.11658 -0.00928 0.00000 -0.00235 -0.00227 2.11431 A9 2.09922 -0.00885 0.00000 -0.00213 -0.00205 2.09718 A10 2.11427 0.00021 0.00000 -0.00091 -0.00093 2.11334 A11 2.07888 -0.00021 0.00000 0.00040 0.00041 2.07929 A12 2.09003 0.00000 0.00000 0.00051 0.00052 2.09055 A13 2.11431 0.00049 0.00000 -0.00090 -0.00091 2.11340 A14 2.09008 -0.00014 0.00000 0.00050 0.00051 2.09059 A15 2.07880 -0.00035 0.00000 0.00039 0.00040 2.07920 A16 2.06743 0.01883 0.00000 0.00458 0.00442 2.07186 A17 2.11664 -0.00958 0.00000 -0.00238 -0.00230 2.11434 A18 2.09911 -0.00924 0.00000 -0.00220 -0.00212 2.09699 A19 1.91508 -0.02005 0.00000 -0.01349 -0.01381 1.90127 A20 1.88815 0.00864 0.00000 0.01324 0.01319 1.90134 A21 1.91508 -0.00542 0.00000 -0.00568 -0.00554 1.90955 A22 1.91508 0.01481 0.00000 0.00585 0.00608 1.92117 A23 1.91517 -0.01408 0.00000 -0.00724 -0.00735 1.90782 A24 1.91508 0.01647 0.00000 0.00759 0.00743 1.92251 A25 1.91511 -0.00446 0.00000 -0.00633 -0.00621 1.90889 A26 1.88802 -0.00781 0.00000 0.00808 0.00801 1.89603 A27 1.91511 -0.02847 0.00000 -0.01945 -0.01975 1.89536 A28 1.91511 0.01361 0.00000 0.00434 0.00435 1.91946 A29 1.91519 -0.01934 0.00000 -0.00961 -0.00988 1.90532 A30 1.91511 0.04676 0.00000 0.02324 0.02331 1.93842 A31 1.91241 -0.18107 0.00000 -0.06260 -0.06100 1.85141 A32 2.35800 0.06049 0.00000 0.03660 0.03803 2.39603 A33 1.50947 0.01886 0.00000 0.00041 0.00188 1.51135 A34 1.29734 0.13068 0.00000 0.05127 0.05134 1.34868 A35 2.04243 0.10530 0.00000 0.05475 0.05438 2.09681 A36 0.97049 0.06073 0.00000 0.04053 0.04019 1.01068 D1 -0.00021 0.00052 0.00000 0.00024 0.00016 -0.00005 D2 3.14148 -0.00678 0.00000 -0.00410 -0.00423 3.13726 D3 3.14143 0.01274 0.00000 0.00755 0.00769 -3.13407 D4 -0.00006 0.00544 0.00000 0.00321 0.00331 0.00325 D5 0.00021 0.00355 0.00000 0.00217 0.00222 0.00243 D6 -3.14138 0.00439 0.00000 0.00265 0.00269 -3.13869 D7 -3.14144 -0.01231 0.00000 -0.00732 -0.00735 3.13440 D8 0.00015 -0.01147 0.00000 -0.00684 -0.00688 -0.00673 D9 2.08888 -0.00776 0.00000 -0.00431 -0.00462 2.08426 D10 0.00003 -0.01920 0.00000 -0.01148 -0.01174 -0.01171 D11 -2.08881 -0.04118 0.00000 -0.02531 -0.02547 -2.11429 D12 -1.05266 0.00655 0.00000 0.00426 0.00409 -1.04857 D13 -3.14151 -0.00489 0.00000 -0.00292 -0.00303 3.13864 D14 1.05283 -0.02687 0.00000 -0.01674 -0.01676 1.03607 D15 0.00011 -0.00409 0.00000 -0.00240 -0.00235 -0.00224 D16 -3.14144 -0.00302 0.00000 -0.00178 -0.00174 3.14001 D17 3.14156 0.00539 0.00000 0.00323 0.00323 -3.13839 D18 0.00002 0.00646 0.00000 0.00386 0.00384 0.00386 D19 -2.08874 0.00100 0.00000 -0.00023 -0.00018 -2.08893 D20 0.00007 0.01021 0.00000 0.00618 0.00625 0.00632 D21 2.08888 0.04559 0.00000 0.02786 0.02765 2.11654 D22 1.05297 -0.00755 0.00000 -0.00531 -0.00525 1.04772 D23 -3.14140 0.00166 0.00000 0.00110 0.00118 -3.14022 D24 -1.05259 0.03704 0.00000 0.02278 0.02259 -1.03000 D25 -0.00001 0.00365 0.00000 0.00218 0.00218 0.00217 D26 3.14157 0.00164 0.00000 0.00097 0.00096 -3.14065 D27 3.14153 0.00259 0.00000 0.00157 0.00158 -3.14007 D28 -0.00007 0.00058 0.00000 0.00035 0.00036 0.00029 D29 0.00001 0.00044 0.00000 0.00024 0.00023 0.00024 D30 3.14145 -0.00246 0.00000 -0.00148 -0.00149 3.13996 D31 -3.14157 0.00247 0.00000 0.00146 0.00146 -3.14011 D32 -0.00013 -0.00043 0.00000 -0.00026 -0.00026 -0.00039 D33 -0.00011 -0.00404 0.00000 -0.00242 -0.00243 -0.00255 D34 3.14148 -0.00488 0.00000 -0.00290 -0.00290 3.13858 D35 -3.14155 -0.00116 0.00000 -0.00071 -0.00073 3.14090 D36 0.00004 -0.00200 0.00000 -0.00119 -0.00119 -0.00115 D37 0.00001 0.02610 0.00000 0.01566 0.01524 0.01525 D38 -1.52152 -0.00310 0.00000 -0.00807 -0.00821 -1.52973 D39 -2.05022 -0.07234 0.00000 -0.03570 -0.03621 -2.08643 D40 -2.08883 0.03659 0.00000 0.02065 0.02045 -2.06838 D41 2.67282 0.00739 0.00000 -0.00307 -0.00299 2.66982 D42 2.14412 -0.06185 0.00000 -0.03071 -0.03100 2.11312 D43 2.08886 0.03431 0.00000 0.02113 0.02097 2.10983 D44 0.56732 0.00511 0.00000 -0.00259 -0.00248 0.56485 D45 0.03863 -0.06413 0.00000 -0.03023 -0.03048 0.00815 D46 -0.00005 -0.02265 0.00000 -0.01363 -0.01318 -0.01324 D47 2.32003 0.08046 0.00000 0.04006 0.03957 2.35960 D48 1.67927 -0.05648 0.00000 -0.02505 -0.02573 1.65355 D49 2.08876 -0.02481 0.00000 -0.01392 -0.01333 2.07543 D50 -1.87434 0.07831 0.00000 0.03976 0.03943 -1.83491 D51 -2.51510 -0.05864 0.00000 -0.02535 -0.02587 -2.54097 D52 -2.08887 -0.01070 0.00000 -0.00844 -0.00784 -2.09670 D53 0.23122 0.09242 0.00000 0.04524 0.04492 0.27613 D54 -0.40954 -0.04453 0.00000 -0.01987 -0.02038 -0.42992 Item Value Threshold Converged? Maximum Force 0.623081 0.000450 NO RMS Force 0.117715 0.000300 NO Maximum Displacement 0.235973 0.001800 NO RMS Displacement 0.049278 0.001200 NO Predicted change in Energy=-3.253696D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.256902 -0.840060 -0.424687 2 6 0 -4.603343 -0.389604 -0.129516 3 6 0 -5.432948 -1.153842 0.667794 4 6 0 -4.945890 -2.368865 1.179131 5 6 0 -3.656464 -2.800346 0.896384 6 6 0 -2.795965 -2.036092 0.089809 7 6 0 -2.609532 0.172803 -1.279890 8 6 0 -4.811772 0.907247 -0.801348 9 1 0 -6.454152 -0.826774 0.902114 10 1 0 -5.600216 -2.983047 1.813593 11 1 0 -3.297025 -3.753511 1.308859 12 1 0 -1.778886 -2.390501 -0.121439 13 1 0 -1.738100 0.556637 -0.770200 14 1 0 -5.033733 1.662635 -0.061366 15 16 0 -3.568915 1.266554 -1.538014 16 8 0 -4.581198 1.557162 -2.476187 17 8 0 -3.441158 0.952879 -2.873455 18 1 0 -5.657045 0.813999 -1.481832 19 1 0 -2.305735 -0.285274 -2.213488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450151 0.000000 3 C 2.455026 1.381307 0.000000 4 C 2.786064 2.397367 1.405337 0.000000 5 C 2.397415 2.785808 2.432926 1.388791 0.000000 6 C 1.381181 2.454717 2.840090 2.433009 1.405384 7 C 1.475246 2.369587 3.677654 4.238564 3.830385 8 C 2.369087 1.475339 2.606209 3.830561 4.238311 9 H 3.461644 2.163532 1.097605 2.174774 3.423752 10 H 3.885024 3.390483 2.164908 1.099047 2.157040 11 H 3.390426 3.884747 3.425115 2.157042 1.099025 12 H 2.163414 3.461389 3.937561 3.423721 2.174681 13 H 2.092104 3.084714 4.318040 4.759030 4.210339 14 H 3.090730 2.097991 2.936595 4.218950 4.767846 15 S 2.403055 2.407648 3.768093 4.742911 4.740637 16 O 3.421854 3.049140 4.237881 5.376620 5.587240 17 O 3.040566 3.268353 4.576674 5.451756 5.323977 18 H 3.100670 2.094686 2.922928 4.209167 4.766731 19 H 2.100551 3.103679 4.340006 4.777198 4.221535 6 7 8 9 10 6 C 0.000000 7 C 2.605772 0.000000 8 C 3.677075 2.370289 0.000000 9 H 3.937590 4.532261 2.933602 0.000000 10 H 3.425197 5.336030 4.753309 2.491890 0.000000 11 H 2.164872 4.752916 5.335738 4.324198 2.480536 12 H 1.097580 2.933003 4.531646 5.034979 4.324121 13 H 2.929323 1.080049 3.093760 5.191493 5.841343 14 H 4.325626 3.095343 1.080487 3.023745 5.041700 15 S 3.762277 1.477611 1.488782 4.319819 5.780879 16 O 4.762653 2.689803 1.811253 4.539165 6.328832 17 O 4.258069 1.959482 2.484812 5.147835 6.490104 18 H 4.333457 3.120777 1.089147 3.001784 5.027983 19 H 2.934427 1.083389 3.113914 5.216278 5.860798 11 12 13 14 15 11 H 0.000000 12 H 2.491645 0.000000 13 H 5.032903 3.017975 0.000000 14 H 5.850497 5.198611 3.547798 0.000000 15 S 5.777514 4.311025 2.108412 2.117324 0.000000 16 O 6.646723 5.383478 3.463329 2.459120 1.410439 17 O 6.297827 4.638419 2.735159 3.308760 1.377721 18 H 5.849769 5.211488 3.991339 1.768170 2.137347 19 H 5.041651 3.014336 1.764683 3.983460 2.111885 16 17 18 19 16 O 0.000000 17 O 1.350063 0.000000 18 H 1.642706 2.620316 0.000000 19 H 2.939611 1.804928 3.602083 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641763 0.738293 0.114701 2 6 0 0.603207 -0.711315 0.124149 3 6 0 1.769137 -1.438668 -0.015750 4 6 0 2.982347 -0.746098 -0.168849 5 6 0 3.019299 0.642171 -0.178009 6 6 0 1.844743 1.400355 -0.034200 7 6 0 -0.735382 1.236770 0.291751 8 6 0 -0.799372 -1.132630 0.302730 9 1 0 1.757713 -2.536194 -0.009267 10 1 0 3.914249 -1.317715 -0.281625 11 1 0 3.980258 1.161892 -0.297610 12 1 0 1.892164 2.496891 -0.040827 13 1 0 -0.780141 1.830190 1.193059 14 1 0 -0.885845 -1.716002 1.208076 15 16 0 -1.652953 0.083445 0.397769 16 8 0 -2.385235 -0.742314 -0.480424 17 8 0 -2.276060 0.580756 -0.725857 18 1 0 -1.088185 -1.748073 -0.548186 19 1 0 -1.007057 1.853086 -0.556824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9111006 0.7839271 0.6561882 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 357.0462080853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003996 -0.002712 -0.000098 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.531825847124 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 1.0151 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 -0.025147997 -0.029440004 0.027841115 2 6 0.010695986 -0.041696618 0.021903672 3 6 -0.006064319 0.006005356 -0.001106403 4 6 -0.002488581 -0.006397495 0.004836125 5 6 0.000006996 -0.007210711 0.004452501 6 6 0.007866684 0.001848005 -0.004155276 7 6 0.193358460 -0.219168113 0.100792559 8 6 -0.213461675 -0.101586491 0.233355705 9 1 0.004531055 -0.001358979 -0.001263972 10 1 0.002560194 0.002651492 -0.002748586 11 1 -0.001378714 0.003987099 -0.001939820 12 1 -0.004564318 0.001608877 0.000724506 13 1 0.032694616 0.003070471 0.009896322 14 1 -0.018211898 0.019586390 0.020772839 15 16 0.225756548 0.338931126 0.306016115 16 8 -0.277804906 0.163834937 -0.277043908 17 8 0.097151220 -0.090109682 -0.422086784 18 1 -0.060428890 -0.011204773 -0.000188482 19 1 0.034929539 -0.033350887 -0.020058228 ------------------------------------------------------------------- Cartesian Forces: Max 0.422086784 RMS 0.122526465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.438658235 RMS 0.080939665 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.14D-01 DEPred=-3.25D-01 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6847D-01 Trust test= 9.65D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08277010 RMS(Int)= 0.01197458 Iteration 2 RMS(Cart)= 0.01775086 RMS(Int)= 0.00195583 Iteration 3 RMS(Cart)= 0.00009009 RMS(Int)= 0.00195458 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00195458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74039 0.03227 0.01652 0.00000 0.01345 2.75384 R2 2.61005 0.00349 0.00342 0.00000 0.00316 2.61322 R3 2.78781 0.05485 0.06645 0.00000 0.06558 2.85339 R4 2.61029 0.00353 0.00369 0.00000 0.00342 2.61371 R5 2.78799 0.05397 0.06741 0.00000 0.06651 2.85449 R6 2.65570 0.00055 0.00161 0.00000 0.00188 2.65759 R7 2.07417 -0.00489 -0.00494 0.00000 -0.00494 2.06923 R8 2.62443 -0.00666 -0.00443 0.00000 -0.00389 2.62054 R9 2.07690 -0.00459 -0.00458 0.00000 -0.00458 2.07232 R10 2.65579 0.00064 0.00176 0.00000 0.00204 2.65783 R11 2.07686 -0.00464 -0.00462 0.00000 -0.00462 2.07223 R12 2.07413 -0.00489 -0.00495 0.00000 -0.00495 2.06918 R13 2.04100 0.03214 0.03798 0.00000 0.03798 2.07898 R14 2.79228 0.36145 0.26622 0.00000 0.26822 3.06050 R15 2.04731 0.04118 0.05060 0.00000 0.05060 2.09791 R16 2.04182 0.03166 0.03963 0.00000 0.03963 2.08146 R17 2.81339 0.38365 0.30651 0.00000 0.30841 3.12180 R18 2.05819 0.04798 0.07236 0.00000 0.07236 2.13055 R19 2.66534 0.41742 0.24662 0.00000 0.24662 2.91196 R20 2.60352 0.43866 0.22701 0.00000 0.22701 2.83052 A1 2.09789 -0.01077 -0.00710 0.00000 -0.00623 2.09166 A2 1.88827 0.05988 0.04035 0.00000 0.03587 1.92414 A3 2.29699 -0.04917 -0.03332 0.00000 -0.02990 2.26709 A4 2.09818 -0.01028 -0.00673 0.00000 -0.00579 2.09238 A5 1.88760 0.05769 0.03898 0.00000 0.03454 1.92214 A6 2.29740 -0.04743 -0.03227 0.00000 -0.02883 2.26857 A7 2.07170 0.01167 0.00864 0.00000 0.00776 2.07946 A8 2.11431 -0.00604 -0.00455 0.00000 -0.00411 2.11020 A9 2.09718 -0.00563 -0.00409 0.00000 -0.00366 2.09352 A10 2.11334 -0.00129 -0.00185 0.00000 -0.00191 2.11143 A11 2.07929 0.00044 0.00081 0.00000 0.00084 2.08013 A12 2.09055 0.00084 0.00104 0.00000 0.00107 2.09162 A13 2.11340 -0.00120 -0.00182 0.00000 -0.00186 2.11154 A14 2.09059 0.00081 0.00102 0.00000 0.00103 2.09162 A15 2.07920 0.00039 0.00080 0.00000 0.00082 2.08001 A16 2.07186 0.01187 0.00885 0.00000 0.00800 2.07986 A17 2.11434 -0.00608 -0.00460 0.00000 -0.00418 2.11016 A18 2.09699 -0.00579 -0.00424 0.00000 -0.00382 2.09317 A19 1.90127 -0.01262 -0.02763 0.00000 -0.02917 1.87210 A20 1.90134 0.00782 0.02639 0.00000 0.02572 1.92707 A21 1.90955 -0.00618 -0.01107 0.00000 -0.01030 1.89925 A22 1.92117 0.00863 0.01217 0.00000 0.01345 1.93461 A23 1.90782 -0.01057 -0.01469 0.00000 -0.01539 1.89243 A24 1.92251 0.01261 0.01485 0.00000 0.01416 1.93667 A25 1.90889 -0.00560 -0.01243 0.00000 -0.01172 1.89717 A26 1.89603 0.00358 0.01602 0.00000 0.01519 1.91122 A27 1.89536 -0.01570 -0.03949 0.00000 -0.04089 1.85447 A28 1.91946 0.00741 0.00870 0.00000 0.00884 1.92830 A29 1.90532 -0.01169 -0.01975 0.00000 -0.02134 1.88398 A30 1.93842 0.02146 0.04663 0.00000 0.04716 1.98559 A31 1.85141 -0.12922 -0.12200 0.00000 -0.11231 1.73910 A32 2.39603 0.03650 0.07605 0.00000 0.08339 2.47941 A33 1.51135 0.03718 0.00377 0.00000 0.01197 1.52333 A34 1.34868 0.10030 0.10267 0.00000 0.10161 1.45029 A35 2.09681 0.05139 0.10877 0.00000 0.10679 2.20360 A36 1.01068 0.00809 0.08037 0.00000 0.07721 1.08789 D1 -0.00005 -0.00033 0.00032 0.00000 -0.00012 -0.00017 D2 3.13726 -0.00527 -0.00845 0.00000 -0.00915 3.12810 D3 -3.13407 0.00724 0.01538 0.00000 0.01608 -3.11799 D4 0.00325 0.00230 0.00662 0.00000 0.00704 0.01029 D5 0.00243 0.00250 0.00445 0.00000 0.00474 0.00717 D6 -3.13869 0.00262 0.00538 0.00000 0.00557 -3.13312 D7 3.13440 -0.00650 -0.01469 0.00000 -0.01471 3.11969 D8 -0.00673 -0.00639 -0.01376 0.00000 -0.01388 -0.02061 D9 2.08426 -0.00383 -0.00924 0.00000 -0.01094 2.07332 D10 -0.01171 -0.01144 -0.02349 0.00000 -0.02473 -0.03644 D11 -2.11429 -0.02788 -0.05094 0.00000 -0.05170 -2.16599 D12 -1.04857 0.00459 0.00818 0.00000 0.00718 -1.04139 D13 3.13864 -0.00302 -0.00607 0.00000 -0.00661 3.13203 D14 1.03607 -0.01946 -0.03353 0.00000 -0.03358 1.00249 D15 -0.00224 -0.00201 -0.00469 0.00000 -0.00440 -0.00664 D16 3.14001 -0.00167 -0.00348 0.00000 -0.00329 3.13672 D17 -3.13839 0.00395 0.00646 0.00000 0.00648 -3.13191 D18 0.00386 0.00428 0.00767 0.00000 0.00759 0.01145 D19 -2.08893 -0.00006 -0.00037 0.00000 0.00000 -2.08893 D20 0.00632 0.00777 0.01251 0.00000 0.01286 0.01918 D21 2.11654 0.02656 0.05531 0.00000 0.05413 2.17067 D22 1.04772 -0.00560 -0.01051 0.00000 -0.01012 1.03760 D23 -3.14022 0.00223 0.00237 0.00000 0.00274 -3.13748 D24 -1.03000 0.02102 0.04517 0.00000 0.04401 -0.98599 D25 0.00217 0.00218 0.00436 0.00000 0.00434 0.00651 D26 -3.14065 0.00086 0.00192 0.00000 0.00183 -3.13882 D27 -3.14007 0.00186 0.00316 0.00000 0.00324 -3.13683 D28 0.00029 0.00053 0.00071 0.00000 0.00074 0.00102 D29 0.00024 0.00003 0.00045 0.00000 0.00035 0.00058 D30 3.13996 -0.00149 -0.00298 0.00000 -0.00304 3.13691 D31 -3.14011 0.00136 0.00291 0.00000 0.00286 -3.13725 D32 -0.00039 -0.00015 -0.00052 0.00000 -0.00053 -0.00092 D33 -0.00255 -0.00239 -0.00487 0.00000 -0.00491 -0.00746 D34 3.13858 -0.00250 -0.00579 0.00000 -0.00573 3.13285 D35 3.14090 -0.00089 -0.00146 0.00000 -0.00155 3.13936 D36 -0.00115 -0.00100 -0.00238 0.00000 -0.00237 -0.00352 D37 0.01525 0.01431 0.03048 0.00000 0.02828 0.04354 D38 -1.52973 -0.00629 -0.01641 0.00000 -0.01715 -1.54688 D39 -2.08643 -0.03760 -0.07242 0.00000 -0.07498 -2.16141 D40 -2.06838 0.01976 0.04091 0.00000 0.03986 -2.02852 D41 2.66982 -0.00084 -0.00599 0.00000 -0.00557 2.66425 D42 2.11312 -0.03214 -0.06199 0.00000 -0.06340 2.04972 D43 2.10983 0.01926 0.04195 0.00000 0.04105 2.15088 D44 0.56485 -0.00134 -0.00495 0.00000 -0.00439 0.56046 D45 0.00815 -0.03264 -0.06096 0.00000 -0.06221 -0.05407 D46 -0.01324 -0.01304 -0.02637 0.00000 -0.02409 -0.03732 D47 2.35960 0.04659 0.07914 0.00000 0.07693 2.43653 D48 1.65355 -0.02937 -0.05145 0.00000 -0.05510 1.59844 D49 2.07543 -0.01327 -0.02665 0.00000 -0.02365 2.05178 D50 -1.83491 0.04636 0.07886 0.00000 0.07737 -1.75755 D51 -2.54097 -0.02960 -0.05174 0.00000 -0.05467 -2.59564 D52 -2.09670 -0.00895 -0.01568 0.00000 -0.01254 -2.10925 D53 0.27613 0.05068 0.08983 0.00000 0.08848 0.36461 D54 -0.42992 -0.02528 -0.04076 0.00000 -0.04356 -0.47348 Item Value Threshold Converged? Maximum Force 0.438658 0.000450 NO RMS Force 0.080940 0.000300 NO Maximum Displacement 0.501488 0.001800 NO RMS Displacement 0.099435 0.001200 NO Predicted change in Energy=-2.660195D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266602 -0.869515 -0.414454 2 6 0 -4.617952 -0.417849 -0.108708 3 6 0 -5.433551 -1.184528 0.703700 4 6 0 -4.942789 -2.398464 1.216816 5 6 0 -3.656955 -2.828506 0.925755 6 6 0 -2.804985 -2.063195 0.109306 7 6 0 -2.562079 0.142491 -1.285910 8 6 0 -4.884756 0.911679 -0.774197 9 1 0 -6.450083 -0.858937 0.947947 10 1 0 -5.589840 -3.008114 1.858876 11 1 0 -3.291776 -3.776132 1.339437 12 1 0 -1.790053 -2.415208 -0.102694 13 1 0 -1.683168 0.498206 -0.727961 14 1 0 -5.113921 1.656532 0.004195 15 16 0 -3.555531 1.371343 -1.640753 16 8 0 -4.611604 1.822538 -2.668195 17 8 0 -3.292888 1.072987 -3.084897 18 1 0 -5.810077 0.769988 -1.402550 19 1 0 -2.210368 -0.363316 -2.209452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457268 0.000000 3 C 2.458693 1.383114 0.000000 4 C 2.794339 2.405280 1.406334 0.000000 5 C 2.405448 2.793724 2.430691 1.386730 0.000000 6 C 1.382855 2.457955 2.834558 2.430883 1.406465 7 C 1.509948 2.434420 3.736961 4.288108 3.862258 8 C 2.433206 1.510532 2.622869 3.863231 4.287927 9 H 3.462774 2.160506 1.094991 2.171260 3.417785 10 H 3.890896 3.394912 2.164330 1.096626 2.153837 11 H 3.394877 3.890236 3.421662 2.153799 1.096579 12 H 2.160222 3.462151 3.929366 3.417767 2.171139 13 H 2.115706 3.136174 4.352772 4.774724 4.206855 14 H 3.157336 2.135835 2.943314 4.235886 4.804955 15 S 2.570746 2.584010 3.944097 4.929669 4.923005 16 O 3.759724 3.401522 4.592137 5.746290 5.954833 17 O 3.302312 3.582748 4.902272 5.768698 5.607095 18 H 3.183326 2.122768 2.897964 4.201470 4.796466 19 H 2.143335 3.195710 4.421511 4.831901 4.242558 6 7 8 9 10 6 C 0.000000 7 C 2.621199 0.000000 8 C 3.735760 2.499666 0.000000 9 H 3.929414 4.594513 2.924228 0.000000 10 H 3.421883 5.383616 4.774410 2.487724 0.000000 11 H 2.164334 4.772894 5.383364 4.317198 2.478057 12 H 1.094963 2.921960 4.593069 5.024113 4.317137 13 H 2.918950 1.100148 3.228508 5.232016 5.852187 14 H 4.379339 3.235520 1.101461 3.000597 5.042347 15 S 3.927095 1.619548 1.651984 4.478164 5.963679 16 O 5.106594 2.988950 2.119317 4.862798 6.692273 17 O 4.502956 2.153197 2.810587 5.473942 6.809718 18 H 4.398091 3.310112 1.127440 2.930502 4.995944 19 H 2.935949 1.110168 3.292100 5.309426 5.913297 11 12 13 14 15 11 H 0.000000 12 H 2.487373 0.000000 13 H 5.013155 2.981672 0.000000 14 H 5.883616 5.257242 3.694298 0.000000 15 S 5.953789 4.452023 2.258605 2.283806 0.000000 16 O 7.010576 5.701003 3.754211 2.724252 1.540943 17 O 6.564197 4.829032 2.911480 3.633066 1.497847 18 H 5.876014 5.291095 4.190502 1.802643 2.345495 19 H 5.040970 2.970750 1.793036 4.172606 2.267581 16 17 18 19 16 O 0.000000 17 O 1.573047 0.000000 18 H 2.036187 3.042751 0.000000 19 H 3.279381 2.000305 3.859193 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723719 0.731633 0.110477 2 6 0 0.698383 -0.725410 0.106624 3 6 0 1.876738 -1.434764 -0.039328 4 6 0 3.085241 -0.731582 -0.190433 5 6 0 3.109466 0.654932 -0.187026 6 6 0 1.926315 1.399350 -0.031662 7 6 0 -0.668982 1.277882 0.315271 8 6 0 -0.716031 -1.221254 0.294441 9 1 0 1.877629 -2.529754 -0.040025 10 1 0 4.019563 -1.293375 -0.308835 11 1 0 4.062919 1.184292 -0.301874 12 1 0 1.966427 2.493546 -0.023301 13 1 0 -0.656467 1.863009 1.246826 14 1 0 -0.758075 -1.829724 1.211617 15 16 0 -1.742033 0.068437 0.408759 16 8 0 -2.653981 -0.817136 -0.462227 17 8 0 -2.471457 0.723232 -0.723818 18 1 0 -0.932217 -1.897601 -0.581311 19 1 0 -0.912830 1.961133 -0.525074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7500945 0.7066762 0.5944487 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 346.1270056672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008097 -0.005038 -0.000448 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.206782406680 A.U. after 21 cycles NFock= 20 Conv=0.71D-08 -V/T= 1.0060 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 -0.025421236 0.008161290 0.006291331 2 6 0.024996660 -0.006630759 -0.003461898 3 6 -0.003898362 0.007627070 -0.003547533 4 6 -0.002864218 -0.004365020 0.003938383 5 6 0.001178061 -0.005543773 0.003149208 6 6 0.006467882 0.004368692 -0.005830073 7 6 0.076463593 -0.122789228 0.054942900 8 6 -0.089476149 -0.072105415 0.091271837 9 1 0.003262900 -0.000956547 -0.000918119 10 1 0.001723834 0.002114257 -0.002132226 11 1 -0.000853327 0.002979698 -0.001611261 12 1 -0.003284948 0.001077851 0.000444865 13 1 0.012010348 0.002425236 0.000793151 14 1 -0.005814456 0.006563880 0.002598639 15 16 0.062914284 0.147413757 0.164995409 16 8 -0.052303548 0.043589218 -0.136525465 17 8 -0.014285921 -0.006758992 -0.176395278 18 1 -0.005030050 0.004153269 0.003745505 19 1 0.014214652 -0.011324483 -0.001749376 ------------------------------------------------------------------- Cartesian Forces: Max 0.176395278 RMS 0.052214596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168912098 RMS 0.032002927 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.541 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.90330. Iteration 1 RMS(Cart)= 0.07949533 RMS(Int)= 0.00848344 Iteration 2 RMS(Cart)= 0.01227603 RMS(Int)= 0.00200589 Iteration 3 RMS(Cart)= 0.00003876 RMS(Int)= 0.00200565 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00200565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75384 -0.01327 0.01215 0.00000 0.00926 2.76310 R2 2.61322 -0.00194 0.00286 0.00000 0.00259 2.61581 R3 2.85339 -0.00158 0.05924 0.00000 0.05833 2.91172 R4 2.61371 -0.00199 0.00309 0.00000 0.00281 2.61652 R5 2.85449 -0.00126 0.06007 0.00000 0.05921 2.91370 R6 2.65759 0.00134 0.00170 0.00000 0.00197 2.65956 R7 2.06923 -0.00352 -0.00446 0.00000 -0.00446 2.06477 R8 2.62054 -0.00182 -0.00352 0.00000 -0.00297 2.61757 R9 2.07232 -0.00344 -0.00413 0.00000 -0.00413 2.06819 R10 2.65783 0.00108 0.00184 0.00000 0.00213 2.65996 R11 2.07223 -0.00347 -0.00418 0.00000 -0.00418 2.06806 R12 2.06918 -0.00348 -0.00447 0.00000 -0.00447 2.06471 R13 2.07898 0.01078 0.03431 0.00000 0.03431 2.11329 R14 3.06050 0.16453 0.24228 0.00000 0.24406 3.30457 R15 2.09791 0.01112 0.04571 0.00000 0.04571 2.14362 R16 2.08146 0.00748 0.03580 0.00000 0.03580 2.11726 R17 3.12180 0.13970 0.27858 0.00000 0.28027 3.40206 R18 2.13055 0.00152 0.06537 0.00000 0.06537 2.19592 R19 2.91196 0.13964 0.22277 0.00000 0.22277 3.13473 R20 2.83052 0.16891 0.20505 0.00000 0.20505 3.03557 A1 2.09166 0.00030 -0.00563 0.00000 -0.00480 2.08686 A2 1.92414 0.02225 0.03240 0.00000 0.02786 1.95199 A3 2.26709 -0.02258 -0.02701 0.00000 -0.02356 2.24353 A4 2.09238 -0.00065 -0.00523 0.00000 -0.00433 2.08806 A5 1.92214 0.02288 0.03120 0.00000 0.02680 1.94893 A6 2.26857 -0.02225 -0.02604 0.00000 -0.02262 2.24595 A7 2.07946 0.00374 0.00701 0.00000 0.00615 2.08561 A8 2.11020 -0.00202 -0.00371 0.00000 -0.00328 2.10692 A9 2.09352 -0.00172 -0.00330 0.00000 -0.00287 2.09065 A10 2.11143 -0.00333 -0.00173 0.00000 -0.00176 2.10967 A11 2.08013 0.00128 0.00076 0.00000 0.00077 2.08090 A12 2.09162 0.00205 0.00096 0.00000 0.00098 2.09260 A13 2.11154 -0.00345 -0.00168 0.00000 -0.00170 2.10984 A14 2.09162 0.00214 0.00093 0.00000 0.00094 2.09256 A15 2.08001 0.00131 0.00074 0.00000 0.00074 2.08075 A16 2.07986 0.00339 0.00722 0.00000 0.00638 2.08623 A17 2.11016 -0.00178 -0.00377 0.00000 -0.00335 2.10681 A18 2.09317 -0.00161 -0.00345 0.00000 -0.00303 2.09014 A19 1.87210 -0.00210 -0.02635 0.00000 -0.02766 1.84444 A20 1.92707 0.00588 0.02324 0.00000 0.02220 1.94927 A21 1.89925 -0.00547 -0.00930 0.00000 -0.00861 1.89064 A22 1.93461 -0.00045 0.01215 0.00000 0.01346 1.94807 A23 1.89243 -0.00502 -0.01390 0.00000 -0.01470 1.87773 A24 1.93667 0.00659 0.01279 0.00000 0.01225 1.94892 A25 1.89717 -0.00414 -0.01059 0.00000 -0.00984 1.88733 A26 1.91122 0.01190 0.01372 0.00000 0.01256 1.92378 A27 1.85447 -0.00239 -0.03693 0.00000 -0.03805 1.81642 A28 1.92830 -0.00140 0.00799 0.00000 0.00812 1.93642 A29 1.88398 -0.00237 -0.01927 0.00000 -0.02103 1.86295 A30 1.98559 -0.00196 0.04260 0.00000 0.04321 2.02880 A31 1.73910 -0.06303 -0.10145 0.00000 -0.09108 1.64802 A32 2.47941 -0.00714 0.07532 0.00000 0.08159 2.56101 A33 1.52333 0.04936 0.01082 0.00000 0.01925 1.54257 A34 1.45029 0.05985 0.09178 0.00000 0.08845 1.53874 A35 2.20360 -0.00998 0.09647 0.00000 0.09489 2.29850 A36 1.08789 -0.05912 0.06974 0.00000 0.06406 1.15195 D1 -0.00017 -0.00055 -0.00011 0.00000 -0.00054 -0.00071 D2 3.12810 -0.00228 -0.00827 0.00000 -0.00898 3.11912 D3 -3.11799 0.00139 0.01452 0.00000 0.01513 -3.10286 D4 0.01029 -0.00033 0.00636 0.00000 0.00668 0.01697 D5 0.00717 0.00086 0.00428 0.00000 0.00456 0.01173 D6 -3.13312 0.00050 0.00503 0.00000 0.00518 -3.12794 D7 3.11969 -0.00073 -0.01328 0.00000 -0.01318 3.10651 D8 -0.02061 -0.00109 -0.01254 0.00000 -0.01255 -0.03316 D9 2.07332 -0.00036 -0.00988 0.00000 -0.01156 2.06176 D10 -0.03644 -0.00194 -0.02234 0.00000 -0.02340 -0.05985 D11 -2.16599 -0.01029 -0.04670 0.00000 -0.04729 -2.21328 D12 -1.04139 0.00132 0.00649 0.00000 0.00542 -1.03597 D13 3.13203 -0.00026 -0.00597 0.00000 -0.00642 3.12561 D14 1.00249 -0.00860 -0.03034 0.00000 -0.03031 0.97218 D15 -0.00664 -0.00013 -0.00397 0.00000 -0.00366 -0.01030 D16 3.13672 -0.00030 -0.00297 0.00000 -0.00279 3.13393 D17 -3.13191 0.00154 0.00585 0.00000 0.00593 -3.12598 D18 0.01145 0.00137 0.00685 0.00000 0.00680 0.01825 D19 -2.08893 0.00001 0.00000 0.00000 0.00046 -2.08846 D20 0.01918 0.00295 0.01162 0.00000 0.01189 0.03108 D21 2.17067 0.00604 0.04889 0.00000 0.04766 2.21833 D22 1.03760 -0.00166 -0.00914 0.00000 -0.00870 1.02890 D23 -3.13748 0.00128 0.00248 0.00000 0.00273 -3.13475 D24 -0.98599 0.00436 0.03975 0.00000 0.03850 -0.94749 D25 0.00651 0.00048 0.00392 0.00000 0.00388 0.01039 D26 -3.13882 0.00013 0.00166 0.00000 0.00157 -3.13725 D27 -3.13683 0.00066 0.00293 0.00000 0.00302 -3.13381 D28 0.00102 0.00030 0.00067 0.00000 0.00070 0.00173 D29 0.00058 -0.00019 0.00031 0.00000 0.00020 0.00078 D30 3.13691 -0.00027 -0.00275 0.00000 -0.00280 3.13411 D31 -3.13725 0.00017 0.00259 0.00000 0.00253 -3.13472 D32 -0.00092 0.00008 -0.00048 0.00000 -0.00047 -0.00139 D33 -0.00746 -0.00049 -0.00444 0.00000 -0.00446 -0.01192 D34 3.13285 -0.00014 -0.00518 0.00000 -0.00508 3.12777 D35 3.13936 -0.00041 -0.00140 0.00000 -0.00148 3.13788 D36 -0.00352 -0.00005 -0.00214 0.00000 -0.00210 -0.00562 D37 0.04354 0.00151 0.02555 0.00000 0.02359 0.06712 D38 -1.54688 -0.01406 -0.01549 0.00000 -0.01618 -1.56306 D39 -2.16141 0.00712 -0.06773 0.00000 -0.07006 -2.23147 D40 -2.02852 0.00066 0.03601 0.00000 0.03511 -1.99341 D41 2.66425 -0.01490 -0.00503 0.00000 -0.00466 2.65960 D42 2.04972 0.00627 -0.05727 0.00000 -0.05854 1.99119 D43 2.15088 0.00290 0.03708 0.00000 0.03629 2.18716 D44 0.56046 -0.01266 -0.00396 0.00000 -0.00348 0.55698 D45 -0.05407 0.00852 -0.05620 0.00000 -0.05736 -0.11143 D46 -0.03732 -0.00196 -0.02176 0.00000 -0.01974 -0.05706 D47 2.43653 -0.00322 0.06949 0.00000 0.06823 2.50476 D48 1.59844 0.01099 -0.04977 0.00000 -0.05368 1.54476 D49 2.05178 -0.00043 -0.02137 0.00000 -0.01877 2.03301 D50 -1.75755 -0.00169 0.06989 0.00000 0.06920 -1.68835 D51 -2.59564 0.01252 -0.04938 0.00000 -0.05272 -2.64835 D52 -2.10925 -0.00596 -0.01133 0.00000 -0.00851 -2.11776 D53 0.36461 -0.00722 0.07992 0.00000 0.07946 0.44407 D54 -0.47348 0.00700 -0.03934 0.00000 -0.04245 -0.51593 Item Value Threshold Converged? Maximum Force 0.168912 0.000450 NO RMS Force 0.032003 0.000300 NO Maximum Displacement 0.478879 0.001800 NO RMS Displacement 0.090614 0.001200 NO Predicted change in Energy=-1.613288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.277671 -0.898230 -0.406341 2 6 0 -4.631932 -0.445994 -0.091060 3 6 0 -5.434687 -1.212965 0.736262 4 6 0 -4.939631 -2.424921 1.252787 5 6 0 -3.656752 -2.853574 0.954227 6 6 0 -2.813390 -2.088212 0.127016 7 6 0 -2.527143 0.114045 -1.292974 8 6 0 -4.947547 0.910522 -0.752575 9 1 0 -6.446848 -0.888323 0.989197 10 1 0 -5.579393 -3.029689 1.902984 11 1 0 -3.285641 -3.795275 1.370305 12 1 0 -1.800261 -2.437476 -0.085959 13 1 0 -1.645545 0.447524 -0.691163 14 1 0 -5.180223 1.648108 0.058067 15 16 0 -3.547704 1.461328 -1.741572 16 8 0 -4.631582 2.075950 -2.836630 17 8 0 -3.151009 1.192482 -3.274783 18 1 0 -5.939580 0.720685 -1.327159 19 1 0 -2.132439 -0.433985 -2.204367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462170 0.000000 3 C 2.461161 1.384602 0.000000 4 C 2.801000 2.411795 1.407378 0.000000 5 C 2.412098 2.800008 2.429024 1.385157 0.000000 6 C 1.384227 2.459987 2.829918 2.429328 1.407592 7 C 1.540815 2.487645 3.785837 4.329820 3.890076 8 C 2.485950 1.541866 2.638776 3.891878 4.329866 9 H 3.462847 2.157900 1.092630 2.168482 3.412927 10 H 3.895385 3.398437 2.163946 1.094439 2.151210 11 H 3.398441 3.894325 3.418878 2.151131 1.094369 12 H 2.157466 3.461847 3.922310 3.412923 2.168337 13 H 2.134483 3.174430 4.376341 4.783397 4.201133 14 H 3.212353 2.169821 2.951345 4.251447 4.836239 15 S 2.724568 2.745471 4.105144 5.099664 5.088968 16 O 4.072484 3.728050 4.922144 6.089011 6.294529 17 O 3.551771 3.874768 5.204790 6.064953 5.874596 18 H 3.248777 2.144533 2.872564 4.189374 4.815740 19 H 2.181737 3.273175 4.489871 4.878121 4.260828 6 7 8 9 10 6 C 0.000000 7 C 2.635952 0.000000 8 C 3.784272 2.604758 0.000000 9 H 3.922386 4.645120 2.918478 0.000000 10 H 3.419242 5.423416 4.793379 2.484539 0.000000 11 H 2.163989 4.790736 5.423382 4.311478 2.476119 12 H 1.092599 2.914703 4.643153 5.014639 4.311432 13 H 2.909165 1.118303 3.334870 5.259336 5.856259 14 H 4.423431 3.349253 1.120406 2.984095 5.044288 15 S 4.077999 1.748702 1.800295 4.624175 6.130234 16 O 5.424875 3.265059 2.408598 5.169048 7.030635 17 O 4.738057 2.340899 3.109435 5.777009 7.108660 18 H 4.447201 3.466109 1.162030 2.865612 4.962747 19 H 2.938623 1.134357 3.440964 5.386965 5.957306 11 12 13 14 15 11 H 0.000000 12 H 2.484085 0.000000 13 H 4.994087 2.951853 0.000000 14 H 5.911161 5.304420 3.807453 0.000000 15 S 6.114272 4.582060 2.397784 2.436945 0.000000 16 O 7.347185 5.996130 4.021345 2.977133 1.658826 17 O 6.817088 5.016942 3.081636 3.928510 1.606357 18 H 5.891824 5.352431 4.349466 1.831826 2.537984 19 H 5.040478 2.934615 1.817667 4.329284 2.410262 16 17 18 19 16 O 0.000000 17 O 1.778929 0.000000 18 H 2.413733 3.433943 0.000000 19 H 3.597950 2.197424 4.073951 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799369 0.725433 0.103891 2 6 0 0.786844 -0.736597 0.087999 3 6 0 1.976258 -1.429935 -0.059306 4 6 0 3.180768 -0.716618 -0.204377 5 6 0 3.192892 0.668405 -0.189395 6 6 0 2.001086 1.399697 -0.027757 7 6 0 -0.608710 1.308313 0.331213 8 6 0 -0.637266 -1.295771 0.279271 9 1 0 1.988225 -2.522477 -0.066430 10 1 0 4.117845 -1.269087 -0.324624 11 1 0 4.139635 1.206777 -0.296530 12 1 0 2.033611 2.491589 -0.005671 13 1 0 -0.547573 1.881052 1.289770 14 1 0 -0.643500 -1.924287 1.206762 15 16 0 -1.823292 0.052551 0.407448 16 8 0 -2.901566 -0.887029 -0.432920 17 8 0 -2.655761 0.853064 -0.709045 18 1 0 -0.778845 -2.021091 -0.617490 19 1 0 -0.825561 2.050853 -0.498470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6242909 0.6440971 0.5436048 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3633327503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007113 -0.004004 -0.000690 Ang= -0.94 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) = 0.138435430721 A.U. after 24 cycles NFock= 23 Conv=0.62D-08 -V/T= 1.0041 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 -0.024560373 0.031522150 -0.007318515 2 6 0.032194409 0.015732431 -0.018903485 3 6 -0.002192112 0.008807739 -0.005588237 4 6 -0.003047768 -0.002470477 0.003023418 5 6 0.002077857 -0.003930196 0.001951291 6 6 0.005270767 0.006509550 -0.007234824 7 6 0.024445470 -0.069830421 0.028056253 8 6 -0.037481962 -0.054733449 0.029849459 9 1 0.002088154 -0.000611508 -0.000590547 10 1 0.000956018 0.001603997 -0.001548507 11 1 -0.000372552 0.002041319 -0.001328277 12 1 -0.002102909 0.000561834 0.000171094 13 1 -0.002697516 0.002911665 -0.007299832 14 1 0.003083730 -0.002121916 -0.011026067 15 16 -0.012156741 0.044543653 0.065405256 16 8 0.048878844 -0.020651911 -0.044202714 17 8 -0.057102571 0.023817400 -0.040639019 18 1 0.022430287 0.012076078 0.006746876 19 1 0.000288967 0.004222062 0.010476379 ------------------------------------------------------------------- Cartesian Forces: Max 0.069830421 RMS 0.024001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065308072 RMS 0.014376251 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01632 0.01673 0.02015 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02239 0.04444 Eigenvalues --- 0.05632 0.06699 0.07419 0.08130 0.08180 Eigenvalues --- 0.09292 0.09879 0.10352 0.10498 0.12105 Eigenvalues --- 0.13537 0.15222 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22577 0.23832 0.24085 Eigenvalues --- 0.24608 0.33653 0.33654 0.33802 0.33805 Eigenvalues --- 0.34831 0.35208 0.37208 0.37230 0.37230 Eigenvalues --- 0.37261 0.38651 0.41984 0.43709 0.46228 Eigenvalues --- 0.47654 0.48679 0.52450 1.11438 1.44415 Eigenvalues --- 1.80556 RFO step: Lambda=-7.47121938D-02 EMin= 1.63233696D-02 Quartic linear search produced a step of -0.01300. Iteration 1 RMS(Cart)= 0.05743546 RMS(Int)= 0.00616438 Iteration 2 RMS(Cart)= 0.00701707 RMS(Int)= 0.00069469 Iteration 3 RMS(Cart)= 0.00005481 RMS(Int)= 0.00069239 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00069239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76310 -0.03405 -0.00012 -0.07675 -0.07606 2.68704 R2 2.61581 -0.00569 -0.00003 -0.01100 -0.01103 2.60478 R3 2.91172 -0.03574 -0.00076 -0.07114 -0.07156 2.84016 R4 2.61652 -0.00577 -0.00004 -0.01141 -0.01145 2.60507 R5 2.91370 -0.03580 -0.00077 -0.07642 -0.07691 2.83680 R6 2.65956 0.00094 -0.00003 0.00343 0.00340 2.66296 R7 2.06477 -0.00225 0.00006 -0.00594 -0.00588 2.05889 R8 2.61757 0.00057 0.00004 0.00357 0.00360 2.62117 R9 2.06819 -0.00237 0.00005 -0.00620 -0.00614 2.06205 R10 2.65996 0.00056 -0.00003 0.00302 0.00299 2.66295 R11 2.06806 -0.00239 0.00005 -0.00626 -0.00620 2.06186 R12 2.06471 -0.00216 0.00006 -0.00572 -0.00566 2.05905 R13 2.11329 -0.00519 -0.00045 -0.00783 -0.00828 2.10500 R14 3.30457 0.04949 -0.00317 0.07113 0.06739 3.37196 R15 2.14362 -0.01036 -0.00059 -0.01814 -0.01873 2.12489 R16 2.11726 -0.01001 -0.00047 -0.01847 -0.01893 2.09833 R17 3.40206 0.01921 -0.00364 0.05044 0.04621 3.44827 R18 2.19592 -0.02446 -0.00085 -0.04742 -0.04827 2.14765 R19 3.13473 -0.01041 -0.00290 0.02312 0.02022 3.15495 R20 3.03557 0.02070 -0.00267 0.03750 0.03483 3.07041 A1 2.08686 0.00528 0.00006 0.01224 0.01221 2.09907 A2 1.95199 0.00821 -0.00036 0.02101 0.02093 1.97293 A3 2.24353 -0.01347 0.00031 -0.03321 -0.03310 2.21043 A4 2.08806 0.00394 0.00006 0.01113 0.01111 2.09916 A5 1.94893 0.00905 -0.00035 0.01647 0.01637 1.96530 A6 2.24595 -0.01300 0.00029 -0.02763 -0.02750 2.21845 A7 2.08561 0.00005 -0.00008 -0.00230 -0.00233 2.08327 A8 2.10692 -0.00011 0.00004 0.00075 0.00077 2.10770 A9 2.09065 0.00007 0.00004 0.00155 0.00156 2.09221 A10 2.10967 -0.00431 0.00002 -0.00908 -0.00902 2.10065 A11 2.08090 0.00161 -0.00001 0.00222 0.00219 2.08309 A12 2.09260 0.00270 -0.00001 0.00687 0.00684 2.09944 A13 2.10984 -0.00448 0.00002 -0.00911 -0.00904 2.10080 A14 2.09256 0.00284 -0.00001 0.00711 0.00708 2.09964 A15 2.08075 0.00165 -0.00001 0.00201 0.00198 2.08274 A16 2.08623 -0.00047 -0.00008 -0.00288 -0.00291 2.08332 A17 2.10681 0.00021 0.00004 0.00134 0.00135 2.10816 A18 2.09014 0.00026 0.00004 0.00155 0.00156 2.09170 A19 1.84444 0.00428 0.00036 0.01967 0.02057 1.86501 A20 1.94927 0.00179 -0.00029 0.00262 0.00118 1.95045 A21 1.89064 -0.00227 0.00011 -0.00461 -0.00430 1.88634 A22 1.94807 -0.00488 -0.00017 -0.02099 -0.02102 1.92705 A23 1.87773 -0.00146 0.00019 -0.01137 -0.01128 1.86645 A24 1.94892 0.00253 -0.00016 0.01464 0.01491 1.96384 A25 1.88733 -0.00029 0.00013 0.01292 0.01343 1.90076 A26 1.92378 0.00916 -0.00016 0.01184 0.01073 1.93451 A27 1.81642 0.00393 0.00049 0.03314 0.03432 1.85074 A28 1.93642 -0.00533 -0.00011 -0.01904 -0.01924 1.91718 A29 1.86295 0.00211 0.00027 0.00396 0.00304 1.86599 A30 2.02880 -0.00879 -0.00056 -0.03708 -0.03773 1.99107 A31 1.64802 -0.02811 0.00118 -0.05234 -0.04960 1.59842 A32 2.56101 -0.02310 -0.00106 -0.09196 -0.09287 2.46814 A33 1.54257 0.03744 -0.00025 0.13545 0.13669 1.67927 A34 1.53874 0.03309 -0.00115 0.10918 0.11085 1.64960 A35 2.29850 -0.02484 -0.00123 -0.09989 -0.10054 2.19796 A36 1.15195 -0.06531 -0.00083 -0.26603 -0.27087 0.88107 D1 -0.00071 -0.00038 0.00001 -0.00238 -0.00231 -0.00301 D2 3.11912 -0.00059 0.00012 -0.00392 -0.00371 3.11541 D3 -3.10286 -0.00049 -0.00020 -0.00239 -0.00264 -3.10550 D4 0.01697 -0.00070 -0.00009 -0.00393 -0.00404 0.01293 D5 0.01173 0.00011 -0.00006 0.00119 0.00106 0.01279 D6 -3.12794 -0.00026 -0.00007 -0.00155 -0.00166 -3.12960 D7 3.10651 0.00089 0.00017 0.00285 0.00302 3.10953 D8 -0.03316 0.00052 0.00016 0.00010 0.00030 -0.03287 D9 2.06176 -0.00092 0.00015 -0.01309 -0.01287 2.04889 D10 -0.05985 0.00126 0.00030 -0.00156 -0.00105 -0.06090 D11 -2.21328 -0.00153 0.00061 -0.01855 -0.01768 -2.23096 D12 -1.03597 -0.00164 -0.00007 -0.01457 -0.01463 -1.05060 D13 3.12561 0.00054 0.00008 -0.00304 -0.00281 3.12279 D14 0.97218 -0.00225 0.00039 -0.02003 -0.01945 0.95273 D15 -0.01030 0.00038 0.00005 0.00188 0.00190 -0.00840 D16 3.13393 0.00017 0.00004 0.00073 0.00077 3.13470 D17 -3.12598 0.00027 -0.00008 0.00297 0.00281 -3.12317 D18 0.01825 0.00006 -0.00009 0.00181 0.00167 0.01992 D19 -2.08846 0.00169 -0.00001 0.01639 0.01657 -2.07189 D20 0.03108 0.00054 -0.00015 0.00840 0.00807 0.03915 D21 2.21833 -0.00240 -0.00062 -0.00881 -0.00955 2.20879 D22 1.02890 0.00176 0.00011 0.01537 0.01572 1.04462 D23 -3.13475 0.00061 -0.00004 0.00737 0.00722 -3.12753 D24 -0.94749 -0.00233 -0.00050 -0.00983 -0.01040 -0.95790 D25 0.01039 -0.00017 -0.00005 -0.00039 -0.00044 0.00995 D26 -3.13725 -0.00007 -0.00002 0.00022 0.00022 -3.13703 D27 -3.13381 0.00004 -0.00004 0.00076 0.00068 -3.13313 D28 0.00173 0.00014 -0.00001 0.00136 0.00134 0.00307 D29 0.00078 -0.00015 0.00000 -0.00095 -0.00092 -0.00014 D30 3.13411 0.00023 0.00004 0.00151 0.00158 3.13569 D31 -3.13472 -0.00026 -0.00003 -0.00154 -0.00157 -3.13629 D32 -0.00139 0.00013 0.00001 0.00092 0.00093 -0.00046 D33 -0.01192 0.00021 0.00006 0.00058 0.00066 -0.01126 D34 3.12777 0.00059 0.00007 0.00330 0.00336 3.13113 D35 3.13788 -0.00017 0.00002 -0.00189 -0.00184 3.13604 D36 -0.00562 0.00020 0.00003 0.00083 0.00086 -0.00476 D37 0.06712 -0.00195 -0.00031 0.00325 0.00260 0.06972 D38 -1.56306 -0.01560 0.00021 -0.10102 -0.09961 -1.66267 D39 -2.23147 0.02091 0.00091 0.09448 0.09493 -2.13654 D40 -1.99341 -0.00531 -0.00046 -0.00943 -0.01017 -2.00358 D41 2.65960 -0.01895 0.00006 -0.11370 -0.11238 2.54721 D42 1.99119 0.01755 0.00076 0.08181 0.08215 2.07334 D43 2.18716 -0.00181 -0.00047 0.00954 0.00860 2.19576 D44 0.55698 -0.01546 0.00005 -0.09473 -0.09362 0.46337 D45 -0.11143 0.02105 0.00075 0.10078 0.10092 -0.01050 D46 -0.05706 0.00129 0.00026 -0.00597 -0.00537 -0.06244 D47 2.50476 -0.02055 -0.00089 -0.09141 -0.09114 2.41362 D48 1.54476 0.02385 0.00070 0.11872 0.11799 1.66275 D49 2.03301 0.00347 0.00024 0.00563 0.00586 2.03886 D50 -1.68835 -0.01836 -0.00090 -0.07981 -0.07991 -1.76826 D51 -2.64835 0.02604 0.00069 0.13032 0.12922 -2.51913 D52 -2.11776 -0.00477 0.00011 -0.03297 -0.03209 -2.14984 D53 0.44407 -0.02661 -0.00103 -0.11841 -0.11785 0.32622 D54 -0.51593 0.01779 0.00055 0.09172 0.09128 -0.42465 Item Value Threshold Converged? Maximum Force 0.065308 0.000450 NO RMS Force 0.014376 0.000300 NO Maximum Displacement 0.416168 0.001800 NO RMS Displacement 0.062452 0.001200 NO Predicted change in Energy=-4.786498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291412 -0.884596 -0.392446 2 6 0 -4.609661 -0.446421 -0.089006 3 6 0 -5.424601 -1.205557 0.723380 4 6 0 -4.942090 -2.424050 1.241296 5 6 0 -3.655502 -2.850508 0.946731 6 6 0 -2.816695 -2.070180 0.126205 7 6 0 -2.530674 0.088344 -1.248898 8 6 0 -4.934862 0.879648 -0.712939 9 1 0 -6.433729 -0.874305 0.966244 10 1 0 -5.588818 -3.026896 1.880837 11 1 0 -3.280955 -3.791441 1.352725 12 1 0 -1.804150 -2.408535 -0.091747 13 1 0 -1.655906 0.430460 -0.650101 14 1 0 -5.158102 1.611007 0.092195 15 16 0 -3.540790 1.479773 -1.725915 16 8 0 -4.508791 2.023088 -2.972950 17 8 0 -3.371236 1.278758 -3.329282 18 1 0 -5.898375 0.724784 -1.295399 19 1 0 -2.122630 -0.471374 -2.134669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421919 0.000000 3 C 2.428699 1.378544 0.000000 4 C 2.786354 2.406497 1.409177 0.000000 5 C 2.406401 2.786181 2.425996 1.387063 0.000000 6 C 1.378392 2.428505 2.811648 2.426099 1.409175 7 C 1.502946 2.439982 3.733480 4.281135 3.837040 8 C 2.432324 1.501169 2.578941 3.838425 4.278473 9 H 3.423492 2.150316 1.089518 2.168490 3.409443 10 H 3.877542 3.390852 2.164243 1.091188 2.154385 11 H 3.390498 3.877268 3.417322 2.154425 1.091088 12 H 2.150525 3.423564 3.901186 3.409386 2.168244 13 H 2.114389 3.131839 4.331981 4.746010 4.160890 14 H 3.153956 2.136968 2.898698 4.201045 4.784679 15 S 2.725907 2.744482 4.093749 5.099786 5.089944 16 O 4.073775 3.798129 4.992565 6.142040 6.312206 17 O 3.648490 3.874188 5.178050 6.088395 5.951129 18 H 3.194008 2.118464 2.833046 4.155053 4.779157 19 H 2.138257 3.220355 4.428372 4.812425 4.183898 6 7 8 9 10 6 C 0.000000 7 C 2.575256 0.000000 8 C 3.727235 2.587187 0.000000 9 H 3.901118 4.589922 2.853526 0.000000 10 H 3.417412 5.371425 4.734598 2.486765 0.000000 11 H 2.163938 4.731184 5.368562 4.312660 2.487904 12 H 1.089603 2.846268 4.582509 4.990612 4.312444 13 H 2.864137 1.113921 3.310176 5.209853 5.816077 14 H 4.362852 3.319700 1.110388 2.927107 4.989478 15 S 4.069008 1.784364 1.824748 4.599836 6.124797 16 O 5.405811 3.260144 2.568393 5.255237 7.087174 17 O 4.843892 2.540006 3.073999 5.697902 7.113485 18 H 4.396537 3.427628 1.136486 2.821120 4.925383 19 H 2.854725 1.124444 3.428590 5.325747 5.888076 11 12 13 14 15 11 H 0.000000 12 H 2.485937 0.000000 13 H 4.947378 2.897176 0.000000 14 H 5.856540 5.238277 3.769624 0.000000 15 S 6.109929 4.561289 2.410647 2.436892 0.000000 16 O 7.350360 5.937651 4.008871 3.160147 1.669525 17 O 6.901903 5.151070 3.292412 3.874246 1.624790 18 H 5.853183 5.294256 4.301346 1.805218 2.512679 19 H 4.952421 2.833293 1.798632 4.302246 2.446474 16 17 18 19 16 O 0.000000 17 O 1.405359 0.000000 18 H 2.535885 3.290897 0.000000 19 H 3.552298 2.459488 4.048632 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811805 0.708347 0.106408 2 6 0 0.793916 -0.713459 0.104543 3 6 0 1.964976 -1.422994 -0.055336 4 6 0 3.177438 -0.725673 -0.226968 5 6 0 3.195048 0.661273 -0.223299 6 6 0 2.000755 1.388417 -0.048082 7 6 0 -0.543803 1.313367 0.341189 8 6 0 -0.582032 -1.273456 0.320597 9 1 0 1.961359 -2.512500 -0.051611 10 1 0 4.103690 -1.287484 -0.357801 11 1 0 4.135138 1.200211 -0.350768 12 1 0 2.025776 2.477674 -0.036821 13 1 0 -0.480178 1.889144 1.292636 14 1 0 -0.581987 -1.878880 1.251415 15 16 0 -1.814532 0.065655 0.452630 16 8 0 -2.959533 -0.717515 -0.476309 17 8 0 -2.731870 0.640131 -0.759150 18 1 0 -0.767717 -1.991291 -0.540701 19 1 0 -0.740957 2.056783 -0.479077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7332702 0.6342086 0.5454325 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8854800089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007649 -0.002597 0.000743 Ang= 0.93 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) = 0.899362324145E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0026 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 -0.005201796 0.017438887 -0.006324617 2 6 0.013929139 0.012438482 -0.010015449 3 6 -0.007790505 -0.002988818 0.004045904 4 6 -0.003837784 0.000632486 0.001485571 5 6 0.003703513 -0.001803912 -0.000277099 6 6 0.005350485 -0.008154037 0.001290826 7 6 0.019114536 -0.041257724 0.005562794 8 6 -0.031094622 -0.022325359 0.006206879 9 1 0.000291466 -0.000552716 0.000117144 10 1 0.000498482 0.000774725 -0.000787503 11 1 -0.000246371 0.000924864 -0.000568117 12 1 -0.000596957 -0.000284773 0.000191623 13 1 -0.001104256 0.004591519 -0.006108173 14 1 0.002043023 0.002924682 -0.006327195 15 16 0.020261564 0.022258509 0.103814225 16 8 -0.066530034 0.038596454 -0.024980176 17 8 0.039966856 -0.038558421 -0.074126351 18 1 0.011128159 0.008841373 0.002374585 19 1 0.000115105 0.006503780 0.004425129 ------------------------------------------------------------------- Cartesian Forces: Max 0.103814225 RMS 0.023629944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082090081 RMS 0.013074598 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.85D-02 DEPred=-4.79D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 8.4853D-01 1.6153D+00 Trust test= 1.01D+00 RLast= 5.38D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01630 0.01678 0.02011 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04397 Eigenvalues --- 0.05588 0.06679 0.07703 0.08129 0.08198 Eigenvalues --- 0.09537 0.09856 0.10142 0.10502 0.12745 Eigenvalues --- 0.13800 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.19719 0.21999 0.22568 0.24110 0.24622 Eigenvalues --- 0.29609 0.33334 0.33654 0.33746 0.33804 Eigenvalues --- 0.33857 0.35182 0.37163 0.37227 0.37239 Eigenvalues --- 0.37263 0.38569 0.41919 0.43717 0.46214 Eigenvalues --- 0.47665 0.48644 0.59432 1.10138 1.56474 Eigenvalues --- 1.81342 RFO step: Lambda=-2.65934654D-02 EMin= 1.62955834D-02 Quartic linear search produced a step of -0.09811. Iteration 1 RMS(Cart)= 0.02823767 RMS(Int)= 0.00124943 Iteration 2 RMS(Cart)= 0.00118220 RMS(Int)= 0.00072720 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00072720 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68704 0.00751 0.00746 -0.03446 -0.02669 2.66034 R2 2.60478 0.00891 0.00108 0.00890 0.01001 2.61479 R3 2.84016 -0.00678 0.00702 -0.05776 -0.05054 2.78961 R4 2.60507 0.00843 0.00112 0.00770 0.00883 2.61390 R5 2.83680 -0.00476 0.00755 -0.05951 -0.05195 2.78485 R6 2.66296 0.00008 -0.00033 0.00185 0.00149 2.66444 R7 2.05889 -0.00041 0.00058 -0.00467 -0.00410 2.05479 R8 2.62117 0.00416 -0.00035 0.00899 0.00860 2.62977 R9 2.06205 -0.00119 0.00060 -0.00675 -0.00614 2.05590 R10 2.66295 -0.00004 -0.00029 0.00161 0.00131 2.66427 R11 2.06186 -0.00109 0.00061 -0.00656 -0.00596 2.05590 R12 2.05905 -0.00050 0.00056 -0.00475 -0.00419 2.05486 R13 2.10500 -0.00274 0.00081 -0.01098 -0.01017 2.09483 R14 3.37196 0.01936 -0.00661 0.08802 0.08129 3.45325 R15 2.12489 -0.00668 0.00184 -0.02575 -0.02391 2.10098 R16 2.09833 -0.00307 0.00186 -0.01811 -0.01626 2.08207 R17 3.44827 0.00236 -0.00453 0.07296 0.06816 3.51643 R18 2.14765 -0.01186 0.00474 -0.05134 -0.04661 2.10104 R19 3.15495 0.06979 -0.00198 0.08406 0.08208 3.23702 R20 3.07041 0.08209 -0.00342 0.08944 0.08603 3.15644 A1 2.09907 -0.00103 -0.00120 0.00579 0.00444 2.10351 A2 1.97293 0.00662 -0.00205 0.03701 0.03522 2.00815 A3 2.21043 -0.00555 0.00325 -0.04195 -0.03905 2.17138 A4 2.09916 -0.00174 -0.00109 0.00433 0.00320 2.10236 A5 1.96530 0.00952 -0.00161 0.03889 0.03743 2.00273 A6 2.21845 -0.00777 0.00270 -0.04288 -0.04040 2.17805 A7 2.08327 0.00030 0.00023 -0.00148 -0.00121 2.08206 A8 2.10770 0.00034 -0.00008 0.00283 0.00273 2.11043 A9 2.09221 -0.00064 -0.00015 -0.00135 -0.00153 2.09069 A10 2.10065 0.00137 0.00089 -0.00290 -0.00202 2.09862 A11 2.08309 -0.00093 -0.00021 -0.00155 -0.00177 2.08132 A12 2.09944 -0.00044 -0.00067 0.00449 0.00381 2.10324 A13 2.10080 0.00117 0.00089 -0.00322 -0.00232 2.09848 A14 2.09964 -0.00039 -0.00069 0.00457 0.00385 2.10349 A15 2.08274 -0.00078 -0.00019 -0.00130 -0.00152 2.08122 A16 2.08332 -0.00007 0.00029 -0.00237 -0.00200 2.08133 A17 2.10816 0.00048 -0.00013 0.00325 0.00307 2.11123 A18 2.09170 -0.00041 -0.00015 -0.00089 -0.00108 2.09062 A19 1.86501 0.01027 -0.00202 0.06135 0.05815 1.92316 A20 1.95045 -0.01561 -0.00012 -0.03972 -0.03950 1.91096 A21 1.88634 0.00683 0.00042 0.02987 0.02997 1.91631 A22 1.92705 -0.00177 0.00206 -0.04631 -0.04348 1.88357 A23 1.86645 -0.00260 0.00111 -0.00932 -0.00953 1.85692 A24 1.96384 0.00391 -0.00146 0.00937 0.00808 1.97191 A25 1.90076 0.00788 -0.00132 0.05378 0.05082 1.95158 A26 1.93451 -0.01285 -0.00105 -0.03575 -0.03636 1.89815 A27 1.85074 0.01001 -0.00337 0.08247 0.07777 1.92851 A28 1.91718 -0.00138 0.00189 -0.04377 -0.04169 1.87549 A29 1.86599 -0.00134 -0.00030 0.00873 0.00391 1.86990 A30 1.99107 -0.00114 0.00370 -0.05549 -0.05116 1.93991 A31 1.59842 0.01254 0.00487 0.00136 0.00478 1.60320 A32 2.46814 0.01570 0.00911 0.00691 0.01572 2.48386 A33 1.67927 -0.02379 -0.01341 -0.01720 -0.03076 1.64851 A34 1.64960 -0.01966 -0.01088 0.00214 -0.00801 1.64159 A35 2.19796 0.00320 0.00986 -0.06671 -0.05744 2.14051 A36 0.88107 0.04020 0.02658 -0.00633 0.02252 0.90359 D1 -0.00301 0.00011 0.00023 0.00113 0.00128 -0.00173 D2 3.11541 0.00072 0.00036 0.01501 0.01568 3.13109 D3 -3.10550 -0.00077 0.00026 -0.01973 -0.02019 -3.12569 D4 0.01293 -0.00016 0.00040 -0.00586 -0.00579 0.00714 D5 0.01279 -0.00046 -0.00010 -0.00861 -0.00857 0.00423 D6 -3.12960 -0.00054 0.00016 -0.01297 -0.01270 3.14089 D7 3.10953 0.00087 -0.00030 0.01743 0.01692 3.12645 D8 -0.03287 0.00079 -0.00003 0.01307 0.01280 -0.02007 D9 2.04889 -0.00237 0.00126 -0.02139 -0.02126 2.02763 D10 -0.06090 0.00240 0.00010 0.01936 0.01947 -0.04143 D11 -2.23096 0.00305 0.00173 0.01292 0.01516 -2.21580 D12 -1.05060 -0.00348 0.00144 -0.04531 -0.04494 -1.09555 D13 3.12279 0.00130 0.00028 -0.00456 -0.00422 3.11858 D14 0.95273 0.00195 0.00191 -0.01100 -0.00852 0.94421 D15 -0.00840 0.00031 -0.00019 0.00690 0.00667 -0.00172 D16 3.13470 0.00033 -0.00008 0.00673 0.00658 3.14128 D17 -3.12317 -0.00066 -0.00028 -0.01046 -0.01045 -3.13362 D18 0.01992 -0.00064 -0.00016 -0.01064 -0.01054 0.00938 D19 -2.07189 0.00316 -0.00163 0.03337 0.03351 -2.03838 D20 0.03915 -0.00150 -0.00079 -0.00845 -0.00926 0.02989 D21 2.20879 -0.00413 0.00094 -0.04428 -0.04513 2.16366 D22 1.04462 0.00394 -0.00154 0.04927 0.04939 1.09401 D23 -3.12753 -0.00072 -0.00071 0.00746 0.00663 -3.12090 D24 -0.95790 -0.00335 0.00102 -0.02837 -0.02924 -0.98714 D25 0.00995 -0.00036 0.00004 -0.00748 -0.00732 0.00263 D26 -3.13703 -0.00004 -0.00002 0.00003 0.00002 -3.13701 D27 -3.13313 -0.00038 -0.00007 -0.00731 -0.00723 -3.14036 D28 0.00307 -0.00006 -0.00013 0.00020 0.00011 0.00319 D29 -0.00014 0.00003 0.00009 -0.00004 0.00001 -0.00012 D30 3.13569 0.00034 -0.00016 0.00918 0.00894 -3.13855 D31 -3.13629 -0.00029 0.00015 -0.00761 -0.00740 3.13949 D32 -0.00046 0.00003 -0.00009 0.00161 0.00152 0.00107 D33 -0.01126 0.00038 -0.00007 0.00815 0.00796 -0.00330 D34 3.13113 0.00045 -0.00033 0.01247 0.01203 -3.14002 D35 3.13604 0.00006 0.00018 -0.00100 -0.00087 3.13517 D36 -0.00476 0.00014 -0.00008 0.00332 0.00320 -0.00155 D37 0.06972 -0.00247 -0.00026 -0.02131 -0.02137 0.04836 D38 -1.66267 0.00976 0.00977 -0.02811 -0.01816 -1.68083 D39 -2.13654 -0.00494 -0.00931 0.04799 0.03910 -2.09744 D40 -2.00358 -0.00414 0.00100 -0.04214 -0.04155 -2.04513 D41 2.54721 0.00809 0.01103 -0.04894 -0.03834 2.50887 D42 2.07334 -0.00660 -0.00806 0.02716 0.01892 2.09226 D43 2.19576 -0.00221 -0.00084 -0.00476 -0.00576 2.19000 D44 0.46337 0.01002 0.00918 -0.01157 -0.00255 0.46081 D45 -0.01050 -0.00468 -0.00990 0.06453 0.05471 0.04420 D46 -0.06244 0.00224 0.00053 0.01742 0.01783 -0.04461 D47 2.41362 0.01734 0.00894 0.02496 0.03335 2.44697 D48 1.66275 -0.01763 -0.01158 -0.01234 -0.02331 1.63944 D49 2.03886 0.00293 -0.00057 0.03300 0.03211 2.07097 D50 -1.76826 0.01803 0.00784 0.04054 0.04763 -1.72063 D51 -2.51913 -0.01694 -0.01268 0.00324 -0.00903 -2.52816 D52 -2.14984 -0.00056 0.00315 -0.02493 -0.02161 -2.17145 D53 0.32622 0.01454 0.01156 -0.01739 -0.00608 0.32013 D54 -0.42465 -0.02043 -0.00896 -0.05469 -0.06275 -0.48740 Item Value Threshold Converged? Maximum Force 0.082090 0.000450 NO RMS Force 0.013075 0.000300 NO Maximum Displacement 0.156533 0.001800 NO RMS Displacement 0.028478 0.001200 NO Predicted change in Energy=-1.326858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.288207 -0.865768 -0.381687 2 6 0 -4.595555 -0.434562 -0.087097 3 6 0 -5.422588 -1.200572 0.714483 4 6 0 -4.943394 -2.420996 1.233073 5 6 0 -3.650670 -2.846567 0.942655 6 6 0 -2.810774 -2.060466 0.127578 7 6 0 -2.503066 0.052732 -1.229673 8 6 0 -4.967012 0.860825 -0.683524 9 1 0 -6.433519 -0.874605 0.947064 10 1 0 -5.595941 -3.025009 1.859937 11 1 0 -3.277248 -3.788802 1.338071 12 1 0 -1.802461 -2.400735 -0.095865 13 1 0 -1.627666 0.437220 -0.668689 14 1 0 -5.178529 1.620356 0.086090 15 16 0 -3.539361 1.481527 -1.702926 16 8 0 -4.538143 2.073759 -2.962260 17 8 0 -3.412481 1.195924 -3.343743 18 1 0 -5.885386 0.755878 -1.301366 19 1 0 -2.096977 -0.498142 -2.105860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407793 0.000000 3 C 2.422657 1.383215 0.000000 4 C 2.786724 2.410344 1.409963 0.000000 5 C 2.410151 2.787645 2.429208 1.391614 0.000000 6 C 1.383690 2.423859 2.811662 2.429026 1.409869 7 C 1.476200 2.433402 3.724798 4.259066 3.800255 8 C 2.427059 1.473680 2.532061 3.800559 4.256991 9 H 3.414476 2.154353 1.087350 2.166471 3.410704 10 H 3.874641 3.391479 2.161177 1.087938 2.158084 11 H 3.391433 3.875560 3.419105 2.158231 1.087936 12 H 2.155286 3.415741 3.899022 3.410564 2.166371 13 H 2.130151 3.147478 4.358550 4.772855 4.179980 14 H 3.157997 2.143021 2.900358 4.207539 4.798068 15 S 2.705280 2.719897 4.072353 5.081444 5.073843 16 O 4.106399 3.815957 5.002192 6.161807 6.343940 17 O 3.611065 3.829346 5.123760 6.031007 5.896751 18 H 3.197011 2.134305 2.847020 4.171721 4.796581 19 H 2.127663 3.212840 4.416722 4.790400 4.150001 6 7 8 9 10 6 C 0.000000 7 C 2.530300 0.000000 8 C 3.720375 2.649967 0.000000 9 H 3.898987 4.587657 2.796637 0.000000 10 H 3.418855 5.346406 4.686625 2.481755 0.000000 11 H 2.161027 4.685088 5.344266 4.313638 2.496409 12 H 1.087384 2.792108 4.582303 4.986328 4.313394 13 H 2.876146 1.108539 3.366140 5.237152 5.841933 14 H 4.376806 3.368498 1.101786 2.922517 4.990008 15 S 4.053060 1.827383 1.860816 4.577112 6.101833 16 O 5.442676 3.350813 2.616825 5.250535 7.097180 17 O 4.797520 2.569672 3.099294 5.641346 7.047131 18 H 4.407597 3.455378 1.111824 2.830965 4.936873 19 H 2.817554 1.111790 3.479502 5.316735 5.861344 11 12 13 14 15 11 H 0.000000 12 H 2.481511 0.000000 13 H 4.960591 2.900460 0.000000 14 H 5.868672 5.253581 3.818132 0.000000 15 S 6.090380 4.546584 2.411390 2.430375 0.000000 16 O 7.379182 5.976728 4.050877 3.147715 1.712958 17 O 6.839968 5.106548 3.304105 3.881085 1.670314 18 H 5.867122 5.299784 4.316248 1.781011 2.488302 19 H 4.907356 2.783286 1.777812 4.334587 2.482321 16 17 18 19 16 O 0.000000 17 O 1.477578 0.000000 18 H 2.512060 3.237314 0.000000 19 H 3.647929 2.476442 4.070850 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803683 0.701707 0.124804 2 6 0 0.774123 -0.705741 0.114988 3 6 0 1.938852 -1.430265 -0.063217 4 6 0 3.158258 -0.744187 -0.237403 5 6 0 3.187455 0.647078 -0.226588 6 6 0 1.997798 1.380696 -0.041513 7 6 0 -0.502722 1.352998 0.344559 8 6 0 -0.560933 -1.296184 0.316824 9 1 0 1.924741 -2.517490 -0.071786 10 1 0 4.073290 -1.314689 -0.381811 11 1 0 4.125380 1.181109 -0.363378 12 1 0 2.028843 2.467622 -0.035788 13 1 0 -0.490523 1.924041 1.294622 14 1 0 -0.609543 -1.891878 1.242414 15 16 0 -1.805841 0.078200 0.471451 16 8 0 -2.999940 -0.735910 -0.448102 17 8 0 -2.678213 0.654401 -0.831203 18 1 0 -0.816940 -1.976525 -0.524454 19 1 0 -0.695650 2.092058 -0.463306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6615675 0.6380706 0.5478294 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2854244038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001623 0.000001 0.002691 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.739374825662E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 1.0022 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 0.002393082 0.001564861 -0.000285632 2 6 0.000497769 0.001888645 0.000334051 3 6 -0.004311453 -0.008733769 0.006522054 4 6 -0.002086009 0.003287928 -0.001180903 5 6 0.002846589 0.001698271 -0.002484994 6 6 0.000026818 -0.010739663 0.005448758 7 6 0.011838528 -0.009248820 -0.003955441 8 6 -0.008629036 0.001898136 -0.010079412 9 1 -0.000427397 0.000007033 0.000106881 10 1 0.000139524 -0.000258351 0.000195929 11 1 -0.000183891 -0.000195950 0.000356753 12 1 0.000257751 -0.000086062 0.000031996 13 1 0.000016831 0.002372657 -0.002783373 14 1 0.000256315 0.003204459 -0.000865473 15 16 0.012236088 0.008951700 0.056294980 16 8 -0.011643797 0.004595514 -0.017713984 17 8 -0.004414315 -0.007676219 -0.029158291 18 1 0.001016573 0.003143831 -0.000491490 19 1 0.000170029 0.004325796 -0.000292408 ------------------------------------------------------------------- Cartesian Forces: Max 0.056294980 RMS 0.009914059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029620588 RMS 0.004535160 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.60D-02 DEPred=-1.33D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.4270D+00 9.4213D-01 Trust test= 1.21D+00 RLast= 3.14D-01 DXMaxT set to 9.42D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.01685 0.01987 0.02086 0.02127 Eigenvalues --- 0.02135 0.02189 0.02224 0.02241 0.04345 Eigenvalues --- 0.05596 0.06158 0.06859 0.07910 0.08053 Eigenvalues --- 0.08297 0.09545 0.09845 0.10323 0.12472 Eigenvalues --- 0.13637 0.15993 0.16000 0.16000 0.16001 Eigenvalues --- 0.17741 0.22000 0.22577 0.24145 0.24669 Eigenvalues --- 0.29541 0.33654 0.33673 0.33804 0.33815 Eigenvalues --- 0.35288 0.36078 0.37195 0.37233 0.37240 Eigenvalues --- 0.37334 0.41913 0.42947 0.43806 0.46213 Eigenvalues --- 0.47670 0.48748 0.68955 1.09645 1.51223 Eigenvalues --- 1.78424 RFO step: Lambda=-8.16229139D-03 EMin= 1.61828412D-02 Quartic linear search produced a step of 0.33314. Iteration 1 RMS(Cart)= 0.03431029 RMS(Int)= 0.00165891 Iteration 2 RMS(Cart)= 0.00154019 RMS(Int)= 0.00090332 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00090332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.01008 -0.00889 0.02839 0.01990 2.68024 R2 2.61479 0.00933 0.00334 0.02616 0.02952 2.64431 R3 2.78961 0.00840 -0.01684 0.01975 0.00315 2.79276 R4 2.61390 0.00935 0.00294 0.02587 0.02881 2.64271 R5 2.78485 0.00975 -0.01731 0.02100 0.00379 2.78864 R6 2.66444 -0.00268 0.00050 -0.00831 -0.00784 2.65661 R7 2.05479 0.00042 -0.00137 0.00033 -0.00103 2.05376 R8 2.62977 0.00202 0.00287 0.00491 0.00775 2.63752 R9 2.05590 0.00017 -0.00205 -0.00093 -0.00297 2.05293 R10 2.66427 -0.00258 0.00044 -0.00793 -0.00749 2.65677 R11 2.05590 0.00024 -0.00198 -0.00067 -0.00265 2.05325 R12 2.05486 0.00026 -0.00140 -0.00027 -0.00167 2.05319 R13 2.09483 -0.00057 -0.00339 -0.00325 -0.00664 2.08819 R14 3.45325 0.00786 0.02708 0.04508 0.07195 3.52520 R15 2.10098 -0.00185 -0.00797 -0.01021 -0.01818 2.08280 R16 2.08207 0.00156 -0.00542 0.00229 -0.00313 2.07894 R17 3.51643 -0.00245 0.02271 0.03304 0.05541 3.57184 R18 2.10104 -0.00086 -0.01553 -0.01104 -0.02656 2.07448 R19 3.23702 0.02140 0.02734 0.04962 0.07696 3.31398 R20 3.15644 0.02962 0.02866 0.05343 0.08209 3.23853 A1 2.10351 -0.00238 0.00148 -0.00827 -0.00694 2.09657 A2 2.00815 -0.00071 0.01173 0.01069 0.02233 2.03048 A3 2.17138 0.00310 -0.01301 -0.00205 -0.01532 2.15606 A4 2.10236 -0.00218 0.00107 -0.00591 -0.00483 2.09753 A5 2.00273 0.00105 0.01247 0.01563 0.02798 2.03071 A6 2.17805 0.00114 -0.01346 -0.00962 -0.02314 2.15491 A7 2.08206 0.00011 -0.00040 0.00112 0.00073 2.08280 A8 2.11043 0.00006 0.00091 0.00058 0.00148 2.11191 A9 2.09069 -0.00017 -0.00051 -0.00170 -0.00222 2.08847 A10 2.09862 0.00212 -0.00067 0.00534 0.00464 2.10326 A11 2.08132 -0.00075 -0.00059 -0.00092 -0.00151 2.07981 A12 2.10324 -0.00136 0.00127 -0.00442 -0.00314 2.10010 A13 2.09848 0.00219 -0.00077 0.00600 0.00522 2.10370 A14 2.10349 -0.00146 0.00128 -0.00520 -0.00392 2.09957 A15 2.08122 -0.00073 -0.00051 -0.00080 -0.00131 2.07990 A16 2.08133 0.00015 -0.00067 0.00177 0.00115 2.08248 A17 2.11123 -0.00002 0.00102 -0.00023 0.00077 2.11200 A18 2.09062 -0.00012 -0.00036 -0.00153 -0.00192 2.08870 A19 1.92316 0.00410 0.01937 0.04229 0.05993 1.98309 A20 1.91096 -0.00393 -0.01316 -0.02425 -0.03713 1.87383 A21 1.91631 0.00303 0.00998 0.03717 0.04617 1.96248 A22 1.88357 -0.00175 -0.01449 -0.02923 -0.04254 1.84103 A23 1.85692 -0.00071 -0.00317 -0.00146 -0.00786 1.84905 A24 1.97191 -0.00052 0.00269 -0.02289 -0.01980 1.95211 A25 1.95158 0.00215 0.01693 0.02908 0.04361 1.99519 A26 1.89815 -0.00238 -0.01211 -0.02363 -0.03544 1.86271 A27 1.92851 0.00294 0.02591 0.04557 0.06981 1.99832 A28 1.87549 -0.00163 -0.01389 -0.02981 -0.04321 1.83229 A29 1.86990 -0.00065 0.00130 -0.00143 -0.00547 1.86443 A30 1.93991 -0.00051 -0.01704 -0.02153 -0.03743 1.90247 A31 1.60320 0.00609 0.00159 0.02310 0.02363 1.62683 A32 2.48386 -0.00347 0.00524 -0.03403 -0.02912 2.45473 A33 1.64851 -0.00242 -0.01025 -0.00353 -0.01267 1.63584 A34 1.64159 -0.00486 -0.00267 -0.01353 -0.01518 1.62641 A35 2.14051 -0.00717 -0.01914 -0.08355 -0.10296 2.03755 A36 0.90359 -0.00253 0.00750 -0.05150 -0.04266 0.86094 D1 -0.00173 0.00026 0.00043 0.00524 0.00551 0.00377 D2 3.13109 0.00080 0.00522 0.01713 0.02252 -3.12957 D3 -3.12569 -0.00062 -0.00673 -0.01716 -0.02455 3.13294 D4 0.00714 -0.00007 -0.00193 -0.00526 -0.00754 -0.00040 D5 0.00423 -0.00040 -0.00285 -0.00940 -0.01201 -0.00778 D6 3.14089 -0.00029 -0.00423 -0.00677 -0.01079 3.13010 D7 3.12645 0.00051 0.00564 0.01532 0.02071 -3.13602 D8 -0.02007 0.00062 0.00426 0.01795 0.02193 0.00186 D9 2.02763 -0.00058 -0.00708 -0.00327 -0.01212 2.01551 D10 -0.04143 0.00149 0.00648 0.02184 0.02829 -0.01314 D11 -2.21580 0.00277 0.00505 0.04201 0.04831 -2.16749 D12 -1.09555 -0.00143 -0.01497 -0.02659 -0.04343 -1.13897 D13 3.11858 0.00064 -0.00141 -0.00148 -0.00301 3.11556 D14 0.94421 0.00192 -0.00284 0.01868 0.01701 0.96121 D15 -0.00172 0.00005 0.00222 0.00232 0.00448 0.00275 D16 3.14128 0.00013 0.00219 0.00349 0.00557 -3.13633 D17 -3.13362 -0.00054 -0.00348 -0.01097 -0.01408 3.13548 D18 0.00938 -0.00047 -0.00351 -0.00979 -0.01298 -0.00360 D19 -2.03838 0.00103 0.01116 0.02121 0.03438 -2.00401 D20 0.02989 -0.00120 -0.00308 -0.01317 -0.01639 0.01350 D21 2.16366 -0.00153 -0.01503 -0.02640 -0.04352 2.12013 D22 1.09401 0.00158 0.01645 0.03372 0.05213 1.14614 D23 -3.12090 -0.00066 0.00221 -0.00065 0.00136 -3.11954 D24 -0.98714 -0.00098 -0.00974 -0.01389 -0.02577 -1.01291 D25 0.00263 -0.00021 -0.00244 -0.00553 -0.00786 -0.00523 D26 -3.13701 -0.00008 0.00001 -0.00361 -0.00359 -3.14061 D27 -3.14036 -0.00028 -0.00241 -0.00669 -0.00894 3.13389 D28 0.00319 -0.00016 0.00004 -0.00477 -0.00468 -0.00149 D29 -0.00012 0.00007 0.00000 0.00133 0.00131 0.00118 D30 -3.13855 0.00009 0.00298 0.00092 0.00381 -3.13474 D31 3.13949 -0.00006 -0.00247 -0.00060 -0.00301 3.13649 D32 0.00107 -0.00003 0.00051 -0.00102 -0.00050 0.00057 D33 -0.00330 0.00023 0.00265 0.00611 0.00865 0.00535 D34 -3.14002 0.00012 0.00401 0.00350 0.00744 -3.13258 D35 3.13517 0.00021 -0.00029 0.00651 0.00617 3.14133 D36 -0.00155 0.00009 0.00107 0.00390 0.00496 0.00340 D37 0.04836 -0.00163 -0.00712 -0.02393 -0.03106 0.01730 D38 -1.68083 -0.00077 -0.00605 -0.02380 -0.02950 -1.71033 D39 -2.09744 0.00511 0.01303 0.05790 0.07123 -2.02621 D40 -2.04513 -0.00327 -0.01384 -0.04362 -0.05786 -2.10299 D41 2.50887 -0.00241 -0.01277 -0.04349 -0.05630 2.45257 D42 2.09226 0.00347 0.00630 0.03820 0.04442 2.13668 D43 2.19000 -0.00096 -0.00192 -0.00962 -0.01200 2.17800 D44 0.46081 -0.00010 -0.00085 -0.00950 -0.01044 0.45037 D45 0.04420 0.00578 0.01822 0.07220 0.09028 0.13449 D46 -0.04461 0.00159 0.00594 0.02113 0.02716 -0.01745 D47 2.44697 -0.00167 0.01111 -0.01165 -0.00091 2.44606 D48 1.63944 0.00189 -0.00777 0.02309 0.01525 1.65469 D49 2.07097 0.00185 0.01070 0.02502 0.03569 2.10666 D50 -1.72063 -0.00141 0.01587 -0.00776 0.00762 -1.71301 D51 -2.52816 0.00216 -0.00301 0.02697 0.02378 -2.50439 D52 -2.17145 -0.00017 -0.00720 -0.00624 -0.01285 -2.18430 D53 0.32013 -0.00343 -0.00203 -0.03901 -0.04092 0.27921 D54 -0.48740 0.00013 -0.02090 -0.00428 -0.02476 -0.51217 Item Value Threshold Converged? Maximum Force 0.029621 0.000450 NO RMS Force 0.004535 0.000300 NO Maximum Displacement 0.195037 0.001800 NO RMS Displacement 0.034452 0.001200 NO Predicted change in Energy=-5.338532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266968 -0.855052 -0.363647 2 6 0 -4.587368 -0.423161 -0.077905 3 6 0 -5.428316 -1.210188 0.715250 4 6 0 -4.950110 -2.429002 1.227232 5 6 0 -3.651827 -2.855881 0.943930 6 6 0 -2.801349 -2.073315 0.143404 7 6 0 -2.456079 0.036646 -1.218880 8 6 0 -4.996820 0.866171 -0.667500 9 1 0 -6.444006 -0.894542 0.938597 10 1 0 -5.606048 -3.038625 1.842288 11 1 0 -3.287902 -3.801529 1.336183 12 1 0 -1.796179 -2.423049 -0.075231 13 1 0 -1.575311 0.462410 -0.705019 14 1 0 -5.199617 1.657300 0.069571 15 16 0 -3.524194 1.498038 -1.669866 16 8 0 -4.538788 2.084871 -2.974333 17 8 0 -3.515690 1.129933 -3.343600 18 1 0 -5.876335 0.808562 -1.321893 19 1 0 -2.066072 -0.477589 -2.112319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418321 0.000000 3 C 2.441632 1.398463 0.000000 4 C 2.800212 2.420406 1.405815 0.000000 5 C 2.420989 2.799555 2.432388 1.395716 0.000000 6 C 1.399309 2.441690 2.823641 2.432770 1.405903 7 C 1.477866 2.460821 3.758942 4.275871 3.804507 8 C 2.459131 1.475687 2.531689 3.801363 4.273100 9 H 3.433798 2.168543 1.086804 2.160927 3.412205 10 H 3.886571 3.400808 2.155223 1.086364 2.158569 11 H 3.401703 3.886081 3.417891 2.158387 1.086533 12 H 2.169105 3.433700 3.910027 3.412291 2.160894 13 H 2.171162 3.201561 4.434004 4.845940 4.247588 14 H 3.199176 2.173687 2.948167 4.254445 4.850666 15 S 2.703592 2.712137 4.080312 5.084100 5.079846 16 O 4.132355 3.831694 5.026101 6.180404 6.367929 17 O 3.589171 3.771652 5.060491 5.967922 5.855609 18 H 3.239544 2.173956 2.902761 4.223477 4.848766 19 H 2.154642 3.240176 4.453823 4.824759 4.184681 6 7 8 9 10 6 C 0.000000 7 C 2.535146 0.000000 8 C 3.757424 2.729010 0.000000 9 H 3.910343 4.628755 2.788190 0.000000 10 H 3.418240 5.361934 4.681626 2.473039 0.000000 11 H 2.155499 4.685281 5.359344 4.309250 2.492381 12 H 1.086500 2.791684 4.627511 4.996647 4.309398 13 H 2.941580 1.105025 3.445454 5.314789 5.915476 14 H 4.435609 3.437095 1.100130 2.969109 5.035814 15 S 4.070015 1.865456 1.890139 4.588445 6.103332 16 O 5.479917 3.408008 2.648868 5.274256 7.112601 17 O 4.788557 2.613903 3.069989 5.568729 6.974232 18 H 4.461821 3.507793 1.097768 2.886629 4.988581 19 H 2.859242 1.102169 3.533056 5.352406 5.893153 11 12 13 14 15 11 H 0.000000 12 H 2.473365 0.000000 13 H 5.027987 2.961636 0.000000 14 H 5.920960 5.315412 3.894014 0.000000 15 S 6.097342 4.572070 2.408651 2.420341 0.000000 16 O 7.402362 6.020635 4.069934 3.144020 1.753684 17 O 6.802321 5.124709 3.342568 3.842325 1.713755 18 H 5.917625 5.352117 4.358802 1.764787 2.475688 19 H 4.943037 2.829732 1.762083 4.374643 2.494992 16 17 18 19 16 O 0.000000 17 O 1.447410 0.000000 18 H 2.479628 3.124616 0.000000 19 H 3.663823 2.490296 4.098422 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803091 0.713343 0.142814 2 6 0 0.757376 -0.704219 0.134909 3 6 0 1.927886 -1.444283 -0.059803 4 6 0 3.147109 -0.769010 -0.243696 5 6 0 3.192196 0.625970 -0.238935 6 6 0 2.019555 1.377849 -0.048793 7 6 0 -0.484745 1.409777 0.344177 8 6 0 -0.570546 -1.317843 0.329175 9 1 0 1.907523 -2.530813 -0.073169 10 1 0 4.054541 -1.346649 -0.395643 11 1 0 4.135400 1.144408 -0.387737 12 1 0 2.069406 2.463181 -0.056016 13 1 0 -0.530843 1.993136 1.281539 14 1 0 -0.669777 -1.898330 1.258408 15 16 0 -1.805377 0.102222 0.505907 16 8 0 -3.029660 -0.713874 -0.448307 17 8 0 -2.623916 0.594006 -0.917153 18 1 0 -0.893700 -1.972622 -0.490539 19 1 0 -0.709442 2.121587 -0.466757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5809646 0.6364672 0.5476420 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2600191302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006856 0.000798 0.002844 Ang= 0.86 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) = 0.693827150296E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0020 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 -0.001464624 -0.004146282 0.002993114 2 6 0.000397372 -0.005920453 0.003190542 3 6 0.005084240 -0.002473639 -0.000442725 4 6 -0.000423463 0.003818740 -0.002250462 5 6 0.001696442 0.003313863 -0.002833120 6 6 -0.005913262 0.001161635 0.002045524 7 6 -0.002965627 0.008231356 -0.001396000 8 6 0.013683584 0.007530901 -0.012100606 9 1 -0.000037582 0.000884736 -0.000525241 10 1 -0.000254303 -0.001001206 0.000795884 11 1 -0.000076207 -0.001072028 0.000754258 12 1 0.000365129 0.000896454 -0.000514895 13 1 -0.000432639 -0.001508094 0.000754360 14 1 -0.000922303 0.000170338 0.002485626 15 16 0.003268388 -0.006399315 0.019834369 16 8 -0.013451622 0.010949695 -0.000471702 17 8 0.006194442 -0.012499162 -0.008978391 18 1 -0.003983821 -0.002218488 -0.001989412 19 1 -0.000764146 0.000280949 -0.001351121 ------------------------------------------------------------------- Cartesian Forces: Max 0.019834369 RMS 0.005495240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012670323 RMS 0.003270498 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.55D-03 DEPred=-5.34D-03 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.5845D+00 9.7648D-01 Trust test= 8.53D-01 RLast= 3.25D-01 DXMaxT set to 9.76D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01620 0.01690 0.01975 0.02085 0.02128 Eigenvalues --- 0.02134 0.02189 0.02224 0.02240 0.04263 Eigenvalues --- 0.05587 0.05806 0.06823 0.07628 0.07695 Eigenvalues --- 0.08309 0.09475 0.10220 0.10527 0.12117 Eigenvalues --- 0.13824 0.15998 0.16000 0.16000 0.16026 Eigenvalues --- 0.20550 0.22000 0.22601 0.24153 0.24662 Eigenvalues --- 0.29726 0.33654 0.33679 0.33804 0.33815 Eigenvalues --- 0.35396 0.36997 0.37201 0.37219 0.37245 Eigenvalues --- 0.37724 0.41946 0.42357 0.44623 0.46399 Eigenvalues --- 0.47664 0.50594 0.69817 1.09264 1.46297 Eigenvalues --- 1.77344 RFO step: Lambda=-2.31335100D-03 EMin= 1.62010037D-02 Quartic linear search produced a step of -0.07786. Iteration 1 RMS(Cart)= 0.01680318 RMS(Int)= 0.00035790 Iteration 2 RMS(Cart)= 0.00032661 RMS(Int)= 0.00014079 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68024 -0.00427 -0.00155 -0.00332 -0.00492 2.67531 R2 2.64431 -0.00452 -0.00230 -0.00130 -0.00360 2.64071 R3 2.79276 0.00179 -0.00025 0.01139 0.01112 2.80388 R4 2.64271 -0.00411 -0.00224 -0.00053 -0.00278 2.63993 R5 2.78864 0.00327 -0.00030 0.01396 0.01364 2.80228 R6 2.65661 -0.00394 0.00061 -0.01077 -0.01016 2.64645 R7 2.05376 0.00018 0.00008 0.00066 0.00074 2.05450 R8 2.63752 -0.00131 -0.00060 -0.00137 -0.00197 2.63555 R9 2.05293 0.00117 0.00023 0.00309 0.00332 2.05625 R10 2.65677 -0.00401 0.00058 -0.01078 -0.01019 2.64658 R11 2.05325 0.00118 0.00021 0.00319 0.00339 2.05664 R12 2.05319 0.00015 0.00013 0.00039 0.00052 2.05371 R13 2.08819 -0.00058 0.00052 -0.00241 -0.00190 2.08630 R14 3.52520 -0.00697 -0.00560 0.00391 -0.00165 3.52355 R15 2.08280 0.00069 0.00142 -0.00108 0.00034 2.08314 R16 2.07894 0.00196 0.00024 0.00556 0.00581 2.08475 R17 3.57184 -0.01246 -0.00431 -0.00448 -0.00875 3.56309 R18 2.07448 0.00449 0.00207 0.00822 0.01029 2.08477 R19 3.31398 0.01180 -0.00599 0.01518 0.00919 3.32317 R20 3.23853 0.01148 -0.00639 0.01569 0.00929 3.24782 A1 2.09657 -0.00012 0.00054 -0.00397 -0.00342 2.09316 A2 2.03048 -0.00141 -0.00174 -0.00124 -0.00299 2.02749 A3 2.15606 0.00152 0.00119 0.00510 0.00631 2.16237 A4 2.09753 0.00015 0.00038 -0.00125 -0.00087 2.09666 A5 2.03071 -0.00087 -0.00218 -0.00003 -0.00222 2.02849 A6 2.15491 0.00072 0.00180 0.00126 0.00308 2.15799 A7 2.08280 0.00057 -0.00006 0.00286 0.00280 2.08559 A8 2.11191 -0.00133 -0.00012 -0.00722 -0.00733 2.10458 A9 2.08847 0.00075 0.00017 0.00436 0.00454 2.09301 A10 2.10326 -0.00077 -0.00036 -0.00128 -0.00165 2.10162 A11 2.07981 0.00098 0.00012 0.00463 0.00475 2.08456 A12 2.10010 -0.00021 0.00024 -0.00334 -0.00309 2.09701 A13 2.10370 -0.00062 -0.00041 -0.00040 -0.00081 2.10289 A14 2.09957 -0.00027 0.00031 -0.00385 -0.00355 2.09602 A15 2.07990 0.00090 0.00010 0.00427 0.00437 2.08427 A16 2.08248 0.00079 -0.00009 0.00403 0.00394 2.08642 A17 2.11200 -0.00150 -0.00006 -0.00831 -0.00837 2.10363 A18 2.08870 0.00071 0.00015 0.00428 0.00443 2.09313 A19 1.98309 -0.00003 -0.00467 0.00483 0.00024 1.98333 A20 1.87383 -0.00050 0.00289 -0.00062 0.00229 1.87611 A21 1.96248 -0.00017 -0.00359 0.00741 0.00384 1.96632 A22 1.84103 0.00083 0.00331 0.00297 0.00621 1.84724 A23 1.84905 0.00029 0.00061 0.00105 0.00190 1.85095 A24 1.95211 -0.00036 0.00154 -0.01651 -0.01501 1.93710 A25 1.99519 -0.00135 -0.00340 -0.00522 -0.00855 1.98665 A26 1.86271 0.00017 0.00276 0.00008 0.00288 1.86559 A27 1.99832 -0.00101 -0.00544 0.00040 -0.00496 1.99336 A28 1.83229 0.00093 0.00336 0.00288 0.00623 1.83852 A29 1.86443 0.00030 0.00043 -0.00204 -0.00140 1.86304 A30 1.90247 0.00124 0.00291 0.00469 0.00750 1.90997 A31 1.62683 0.00263 -0.00184 0.00215 0.00023 1.62706 A32 2.45473 0.00635 0.00227 0.01322 0.01527 2.47001 A33 1.63584 -0.00673 0.00099 -0.02035 -0.01964 1.61620 A34 1.62641 -0.00513 0.00118 -0.01003 -0.00862 1.61778 A35 2.03755 -0.00151 0.00802 -0.05706 -0.04924 1.98831 A36 0.86094 0.01267 0.00332 0.01898 0.02333 0.88427 D1 0.00377 0.00018 -0.00043 0.00067 0.00024 0.00401 D2 -3.12957 0.00037 -0.00175 0.00301 0.00122 -3.12835 D3 3.13294 -0.00025 0.00191 -0.00844 -0.00646 3.12648 D4 -0.00040 -0.00006 0.00059 -0.00610 -0.00548 -0.00589 D5 -0.00778 -0.00020 0.00093 -0.00133 -0.00040 -0.00818 D6 3.13010 -0.00011 0.00084 0.00046 0.00129 3.13138 D7 -3.13602 0.00028 -0.00161 0.00852 0.00693 -3.12909 D8 0.00186 0.00038 -0.00171 0.01031 0.00861 0.01047 D9 2.01551 0.00129 0.00094 0.02113 0.02218 2.03769 D10 -0.01314 0.00060 -0.00220 0.01515 0.01292 -0.00022 D11 -2.16749 0.00152 -0.00376 0.03160 0.02775 -2.13974 D12 -1.13897 0.00082 0.00338 0.01160 0.01510 -1.12388 D13 3.11556 0.00014 0.00023 0.00563 0.00584 3.12140 D14 0.96121 0.00106 -0.00132 0.02208 0.02067 0.98188 D15 0.00275 -0.00005 -0.00035 0.00019 -0.00016 0.00260 D16 -3.13633 0.00001 -0.00043 0.00053 0.00009 -3.13624 D17 3.13548 -0.00026 0.00110 -0.00234 -0.00124 3.13424 D18 -0.00360 -0.00020 0.00101 -0.00200 -0.00099 -0.00459 D19 -2.00401 -0.00100 -0.00268 -0.00678 -0.00952 -2.01353 D20 0.01350 -0.00048 0.00128 -0.00607 -0.00474 0.00876 D21 2.12013 0.00058 0.00339 0.00015 0.00367 2.12380 D22 1.14614 -0.00080 -0.00406 -0.00434 -0.00848 1.13766 D23 -3.11954 -0.00028 -0.00011 -0.00362 -0.00370 -3.12324 D24 -1.01291 0.00078 0.00201 0.00259 0.00471 -1.00820 D25 -0.00523 -0.00006 0.00061 -0.00040 0.00021 -0.00502 D26 -3.14061 -0.00004 0.00028 -0.00321 -0.00294 3.13964 D27 3.13389 -0.00012 0.00070 -0.00075 -0.00005 3.13384 D28 -0.00149 -0.00011 0.00036 -0.00356 -0.00320 -0.00469 D29 0.00118 0.00004 -0.00010 -0.00026 -0.00036 0.00082 D30 -3.13474 0.00001 -0.00030 -0.00313 -0.00342 -3.13815 D31 3.13649 0.00003 0.00023 0.00261 0.00284 3.13933 D32 0.00057 -0.00001 0.00004 -0.00025 -0.00021 0.00035 D33 0.00535 0.00009 -0.00067 0.00114 0.00046 0.00581 D34 -3.13258 0.00001 -0.00058 -0.00060 -0.00118 -3.13376 D35 3.14133 0.00012 -0.00048 0.00394 0.00347 -3.13838 D36 0.00340 0.00004 -0.00039 0.00221 0.00182 0.00523 D37 0.01730 -0.00069 0.00242 -0.01530 -0.01286 0.00445 D38 -1.71033 0.00266 0.00230 -0.00527 -0.00302 -1.71335 D39 -2.02621 0.00122 -0.00555 0.04388 0.03838 -1.98783 D40 -2.10299 -0.00084 0.00450 -0.02222 -0.01770 -2.12068 D41 2.45257 0.00250 0.00438 -0.01218 -0.00786 2.44470 D42 2.13668 0.00106 -0.00346 0.03697 0.03354 2.17022 D43 2.17800 -0.00148 0.00093 -0.01707 -0.01609 2.16191 D44 0.45037 0.00186 0.00081 -0.00703 -0.00625 0.44412 D45 0.13449 0.00043 -0.00703 0.04211 0.03515 0.16963 D46 -0.01745 0.00066 -0.00211 0.01231 0.01015 -0.00730 D47 2.44606 0.00670 0.00007 0.02446 0.02433 2.47039 D48 1.65469 -0.00573 -0.00119 -0.01563 -0.01640 1.63829 D49 2.10666 -0.00033 -0.00278 0.00779 0.00494 2.11160 D50 -1.71301 0.00571 -0.00059 0.01995 0.01911 -1.69390 D51 -2.50439 -0.00672 -0.00185 -0.02014 -0.02161 -2.52600 D52 -2.18430 0.00103 0.00100 0.00898 0.00988 -2.17442 D53 0.27921 0.00708 0.00319 0.02113 0.02405 0.30326 D54 -0.51217 -0.00536 0.00193 -0.01896 -0.01667 -0.52884 Item Value Threshold Converged? Maximum Force 0.012670 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.102245 0.001800 NO RMS Displacement 0.016863 0.001200 NO Predicted change in Energy=-1.212577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.262141 -0.855491 -0.358210 2 6 0 -4.582040 -0.426046 -0.079477 3 6 0 -5.424240 -1.214288 0.708535 4 6 0 -4.951423 -2.428535 1.221641 5 6 0 -3.652242 -2.853768 0.945196 6 6 0 -2.802568 -2.072549 0.151990 7 6 0 -2.451043 0.039656 -1.219803 8 6 0 -4.989521 0.868951 -0.676093 9 1 0 -6.440789 -0.894006 0.923104 10 1 0 -5.607631 -3.040862 1.836825 11 1 0 -3.291241 -3.799860 1.344002 12 1 0 -1.794345 -2.416124 -0.063715 13 1 0 -1.561671 0.454370 -0.713945 14 1 0 -5.203959 1.654641 0.068060 15 16 0 -3.514441 1.505791 -1.662861 16 8 0 -4.538251 2.124461 -2.951869 17 8 0 -3.550889 1.075827 -3.326484 18 1 0 -5.872151 0.805778 -1.334922 19 1 0 -2.078392 -0.465947 -2.125711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415715 0.000000 3 C 2.437488 1.396993 0.000000 4 C 2.797154 2.416468 1.400439 0.000000 5 C 2.417469 2.794336 2.425670 1.394674 0.000000 6 C 1.397406 2.435380 2.814164 2.426615 1.400509 7 C 1.483748 2.461375 3.759090 4.278378 3.808149 8 C 2.461421 1.482905 2.538909 3.804768 4.274989 9 H 3.427397 2.163123 1.087195 2.159193 3.408393 10 H 3.885273 3.400194 2.154773 1.088119 2.157209 11 H 3.401130 3.882665 3.411552 2.156783 1.088329 12 H 2.162575 3.425187 3.900887 3.408730 2.158985 13 H 2.175749 3.209411 4.441544 4.852635 4.250531 14 H 3.202050 2.176650 2.947793 4.250512 4.847983 15 S 2.709506 2.716407 4.082852 5.085685 5.081998 16 O 4.151583 3.841567 5.032970 6.190209 6.383956 17 O 3.553029 3.723164 5.003544 5.909949 5.805105 18 H 3.244369 2.181265 2.908094 4.224280 4.849661 19 H 2.162653 3.233716 4.448333 4.828129 4.196327 6 7 8 9 10 6 C 0.000000 7 C 2.542989 0.000000 8 C 3.757780 2.725293 0.000000 9 H 3.901312 4.624051 2.787764 0.000000 10 H 3.412430 5.366247 4.688652 2.477505 0.000000 11 H 2.154831 4.692644 5.363091 4.305903 2.486889 12 H 1.086778 2.792606 4.623405 4.987995 4.306216 13 H 2.945334 1.104022 3.453038 5.320136 5.923924 14 H 4.434599 3.441702 1.103202 2.959130 5.033809 15 S 4.074919 1.864582 1.885507 4.583640 6.107479 16 O 5.501040 3.420951 2.638012 5.267468 7.124306 17 O 4.751005 2.592570 3.022753 5.503705 6.916436 18 H 4.462961 3.507730 1.103214 2.882933 4.992654 19 H 2.879848 1.102349 3.515398 5.339384 5.898085 11 12 13 14 15 11 H 0.000000 12 H 2.477315 0.000000 13 H 5.032399 2.952402 0.000000 14 H 5.919299 5.311681 3.913879 0.000000 15 S 6.102539 4.571369 2.412310 2.423369 0.000000 16 O 7.423418 6.040478 4.081365 3.127918 1.758545 17 O 6.756715 5.091644 3.341939 3.819764 1.718673 18 H 5.920274 5.350245 4.369135 1.770708 2.481201 19 H 4.962347 2.852315 1.762687 4.367916 2.482784 16 17 18 19 16 O 0.000000 17 O 1.488239 0.000000 18 H 2.476435 3.070424 0.000000 19 H 3.666560 2.446870 4.078632 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806604 0.714856 0.145294 2 6 0 0.752845 -0.699801 0.134960 3 6 0 1.918749 -1.444452 -0.059339 4 6 0 3.138635 -0.780832 -0.240222 5 6 0 3.192099 0.612798 -0.233059 6 6 0 2.027615 1.367564 -0.044039 7 6 0 -0.485918 1.417352 0.338676 8 6 0 -0.586877 -1.306042 0.326330 9 1 0 1.885187 -2.531035 -0.073573 10 1 0 4.046449 -1.361819 -0.389655 11 1 0 4.142443 1.123185 -0.377324 12 1 0 2.078601 2.453140 -0.047372 13 1 0 -0.529816 2.016490 1.264943 14 1 0 -0.681292 -1.894443 1.254729 15 16 0 -1.810612 0.116490 0.510754 16 8 0 -3.048719 -0.718745 -0.417663 17 8 0 -2.567074 0.580293 -0.961147 18 1 0 -0.908735 -1.962297 -0.499999 19 1 0 -0.719218 2.111903 -0.484939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5767177 0.6379189 0.5495971 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3139438846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003175 0.001010 0.001677 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.682702408710E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0020 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 -0.000039258 0.000435489 -0.001262908 2 6 0.000008126 -0.000096339 -0.000356281 3 6 0.001169351 0.001024992 -0.000853229 4 6 -0.001580415 0.000463358 0.000428914 5 6 0.001646074 -0.000522761 -0.000281979 6 6 -0.000759582 0.001608157 -0.000085169 7 6 -0.003708218 0.006453214 0.001047281 8 6 0.011851987 0.004844398 -0.007738437 9 1 -0.000338453 0.000559659 -0.000218124 10 1 -0.000117758 -0.000506691 0.000291260 11 1 -0.000073018 -0.000536648 0.000278272 12 1 0.000607871 0.000302667 -0.000369208 13 1 -0.000428315 -0.001699958 0.000964144 14 1 -0.000825665 -0.000876026 0.001259914 15 16 -0.000444266 -0.008934467 0.013570407 16 8 0.005437037 -0.006171302 -0.005188621 17 8 -0.010618347 0.006235063 -0.000114827 18 1 -0.001251567 -0.001896815 -0.000824491 19 1 -0.000535584 -0.000685989 -0.000546921 ------------------------------------------------------------------- Cartesian Forces: Max 0.013570407 RMS 0.003794349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011338836 RMS 0.002427366 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -1.11D-03 DEPred=-1.21D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.6422D+00 3.7383D-01 Trust test= 9.17D-01 RLast= 1.25D-01 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01684 0.01964 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02222 0.02240 0.03788 Eigenvalues --- 0.05131 0.05602 0.06822 0.07318 0.07676 Eigenvalues --- 0.08250 0.09512 0.09940 0.10259 0.11787 Eigenvalues --- 0.13960 0.15928 0.16000 0.16000 0.16005 Eigenvalues --- 0.21213 0.22000 0.22582 0.24157 0.24650 Eigenvalues --- 0.29819 0.33646 0.33654 0.33804 0.33830 Eigenvalues --- 0.35380 0.36986 0.37193 0.37237 0.37490 Eigenvalues --- 0.37654 0.41925 0.43234 0.44664 0.46318 Eigenvalues --- 0.47662 0.50525 0.99140 1.08544 1.61163 Eigenvalues --- 1.77441 RFO step: Lambda=-1.05586452D-03 EMin= 1.61926939D-02 Quartic linear search produced a step of -0.07446. Iteration 1 RMS(Cart)= 0.01473307 RMS(Int)= 0.00025430 Iteration 2 RMS(Cart)= 0.00025288 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67531 -0.00365 0.00037 -0.00718 -0.00681 2.66850 R2 2.64071 -0.00138 0.00027 -0.00207 -0.00180 2.63891 R3 2.80388 -0.00353 -0.00083 -0.00315 -0.00398 2.79990 R4 2.63993 -0.00144 0.00021 -0.00196 -0.00175 2.63818 R5 2.80228 -0.00239 -0.00102 0.00027 -0.00075 2.80153 R6 2.64645 0.00068 0.00076 -0.00397 -0.00321 2.64323 R7 2.05450 0.00044 -0.00006 0.00135 0.00130 2.05580 R8 2.63555 0.00184 0.00015 0.00385 0.00400 2.63955 R9 2.05625 0.00052 -0.00025 0.00267 0.00242 2.05867 R10 2.64658 0.00054 0.00076 -0.00423 -0.00347 2.64311 R11 2.05664 0.00054 -0.00025 0.00281 0.00256 2.05920 R12 2.05371 0.00054 -0.00004 0.00148 0.00144 2.05515 R13 2.08630 -0.00054 0.00014 -0.00289 -0.00274 2.08355 R14 3.52355 -0.00499 0.00012 -0.00035 -0.00022 3.52333 R15 2.08314 0.00058 -0.00003 -0.00023 -0.00025 2.08288 R16 2.08475 0.00039 -0.00043 0.00345 0.00302 2.08777 R17 3.56309 -0.01088 0.00065 -0.01121 -0.01055 3.55254 R18 2.08477 0.00160 -0.00077 0.00584 0.00507 2.08984 R19 3.32317 -0.00153 -0.00068 0.01235 0.01167 3.33484 R20 3.24782 -0.00122 -0.00069 0.01257 0.01188 3.25970 A1 2.09316 0.00092 0.00025 -0.00085 -0.00059 2.09257 A2 2.02749 -0.00146 0.00022 0.00055 0.00076 2.02824 A3 2.16237 0.00053 -0.00047 0.00022 -0.00024 2.16213 A4 2.09666 0.00084 0.00006 0.00079 0.00086 2.09752 A5 2.02849 -0.00104 0.00017 0.00199 0.00213 2.03062 A6 2.15799 0.00020 -0.00023 -0.00276 -0.00298 2.15501 A7 2.08559 -0.00012 -0.00021 0.00163 0.00142 2.08701 A8 2.10458 -0.00048 0.00055 -0.00672 -0.00617 2.09841 A9 2.09301 0.00061 -0.00034 0.00509 0.00476 2.09776 A10 2.10162 -0.00074 0.00012 -0.00215 -0.00203 2.09959 A11 2.08456 0.00067 -0.00035 0.00469 0.00433 2.08889 A12 2.09701 0.00008 0.00023 -0.00253 -0.00230 2.09470 A13 2.10289 -0.00078 0.00006 -0.00181 -0.00175 2.10114 A14 2.09602 0.00011 0.00026 -0.00267 -0.00240 2.09362 A15 2.08427 0.00067 -0.00033 0.00447 0.00415 2.08842 A16 2.08642 -0.00012 -0.00029 0.00240 0.00210 2.08852 A17 2.10363 -0.00050 0.00062 -0.00751 -0.00688 2.09675 A18 2.09313 0.00062 -0.00033 0.00511 0.00478 2.09791 A19 1.98333 -0.00077 -0.00002 -0.00065 -0.00066 1.98266 A20 1.87611 0.00099 -0.00017 -0.00305 -0.00325 1.87286 A21 1.96632 -0.00117 -0.00029 0.00043 0.00010 1.96643 A22 1.84724 0.00073 -0.00046 0.01164 0.01120 1.85844 A23 1.85095 0.00042 -0.00014 0.00164 0.00153 1.85248 A24 1.93710 -0.00011 0.00112 -0.00966 -0.00856 1.92855 A25 1.98665 -0.00164 0.00064 -0.00855 -0.00791 1.97874 A26 1.86559 0.00192 -0.00021 -0.00207 -0.00229 1.86330 A27 1.99336 -0.00127 0.00037 -0.00388 -0.00351 1.98986 A28 1.83852 0.00065 -0.00046 0.01176 0.01128 1.84980 A29 1.86304 0.00055 0.00010 -0.00031 -0.00027 1.86276 A30 1.90997 -0.00003 -0.00056 0.00488 0.00432 1.91429 A31 1.62706 -0.00041 -0.00002 0.00264 0.00260 1.62966 A32 2.47001 -0.00479 -0.00114 -0.00109 -0.00229 2.46772 A33 1.61620 0.00577 0.00146 0.00032 0.00186 1.61806 A34 1.61778 0.00186 0.00064 -0.01384 -0.01322 1.60457 A35 1.98831 -0.00469 0.00367 -0.05099 -0.04731 1.94100 A36 0.88427 -0.01134 -0.00174 -0.00822 -0.00991 0.87436 D1 0.00401 0.00003 -0.00002 -0.00240 -0.00242 0.00160 D2 -3.12835 0.00004 -0.00009 -0.00385 -0.00395 -3.13230 D3 3.12648 -0.00014 0.00048 -0.00656 -0.00609 3.12039 D4 -0.00589 -0.00013 0.00041 -0.00802 -0.00762 -0.01351 D5 -0.00818 -0.00005 0.00003 0.00185 0.00188 -0.00630 D6 3.13138 -0.00005 -0.00010 0.00135 0.00125 3.13264 D7 -3.12909 0.00016 -0.00052 0.00635 0.00584 -3.12325 D8 0.01047 0.00015 -0.00064 0.00585 0.00521 0.01568 D9 2.03769 0.00128 -0.00165 0.02661 0.02495 2.06264 D10 -0.00022 0.00018 -0.00096 0.01460 0.01363 0.01341 D11 -2.13974 0.00038 -0.00207 0.02862 0.02655 -2.11318 D12 -1.12388 0.00110 -0.00112 0.02224 0.02111 -1.10276 D13 3.12140 0.00001 -0.00043 0.01024 0.00979 3.13119 D14 0.98188 0.00020 -0.00154 0.02426 0.02271 1.00460 D15 0.00260 0.00001 0.00001 0.00110 0.00112 0.00372 D16 -3.13624 0.00002 -0.00001 0.00099 0.00098 -3.13526 D17 3.13424 -0.00001 0.00009 0.00270 0.00280 3.13704 D18 -0.00459 0.00000 0.00007 0.00258 0.00266 -0.00193 D19 -2.01353 -0.00108 0.00071 -0.01111 -0.01039 -2.02392 D20 0.00876 0.00004 0.00035 -0.00275 -0.00241 0.00635 D21 2.12380 0.00056 -0.00027 -0.00048 -0.00077 2.12304 D22 1.13766 -0.00107 0.00063 -0.01264 -0.01200 1.12565 D23 -3.12324 0.00004 0.00028 -0.00429 -0.00402 -3.12727 D24 -1.00820 0.00057 -0.00035 -0.00202 -0.00238 -1.01058 D25 -0.00502 -0.00001 -0.00002 0.00071 0.00070 -0.00432 D26 3.13964 0.00003 0.00022 -0.00040 -0.00019 3.13945 D27 3.13384 -0.00003 0.00000 0.00081 0.00082 3.13466 D28 -0.00469 0.00001 0.00024 -0.00030 -0.00006 -0.00476 D29 0.00082 -0.00001 0.00003 -0.00125 -0.00123 -0.00041 D30 -3.13815 0.00005 0.00025 -0.00086 -0.00061 -3.13876 D31 3.13933 -0.00004 -0.00021 -0.00012 -0.00033 3.13900 D32 0.00035 0.00001 0.00002 0.00027 0.00029 0.00064 D33 0.00581 0.00003 -0.00003 -0.00004 -0.00008 0.00573 D34 -3.13376 0.00004 0.00009 0.00047 0.00056 -3.13320 D35 -3.13838 -0.00002 -0.00026 -0.00044 -0.00070 -3.13909 D36 0.00523 -0.00001 -0.00014 0.00007 -0.00006 0.00516 D37 0.00445 -0.00013 0.00096 -0.01329 -0.01235 -0.00790 D38 -1.71335 -0.00147 0.00023 0.00609 0.00630 -1.70705 D39 -1.98783 0.00414 -0.00286 0.03769 0.03483 -1.95300 D40 -2.12068 -0.00014 0.00132 -0.01728 -0.01597 -2.13666 D41 2.44470 -0.00148 0.00059 0.00210 0.00267 2.44738 D42 2.17022 0.00413 -0.00250 0.03370 0.03120 2.20142 D43 2.16191 -0.00099 0.00120 -0.02093 -0.01971 2.14220 D44 0.44412 -0.00233 0.00047 -0.00154 -0.00107 0.44305 D45 0.16963 0.00328 -0.00262 0.03006 0.02746 0.19710 D46 -0.00730 0.00006 -0.00076 0.00936 0.00861 0.00131 D47 2.47039 -0.00456 -0.00181 0.00655 0.00475 2.47513 D48 1.63829 0.00579 0.00122 0.00632 0.00753 1.64582 D49 2.11160 -0.00054 -0.00037 0.00453 0.00415 2.11575 D50 -1.69390 -0.00516 -0.00142 0.00172 0.00028 -1.69362 D51 -2.52600 0.00519 0.00161 0.00149 0.00307 -2.52293 D52 -2.17442 0.00041 -0.00074 0.01244 0.01173 -2.16269 D53 0.30326 -0.00421 -0.00179 0.00963 0.00786 0.31112 D54 -0.52884 0.00615 0.00124 0.00940 0.01065 -0.51819 Item Value Threshold Converged? Maximum Force 0.011339 0.000450 NO RMS Force 0.002427 0.000300 NO Maximum Displacement 0.097623 0.001800 NO RMS Displacement 0.014800 0.001200 NO Predicted change in Energy=-5.366282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.256678 -0.852567 -0.355622 2 6 0 -4.574931 -0.424878 -0.084801 3 6 0 -5.421525 -1.212487 0.697470 4 6 0 -4.954052 -2.425156 1.214552 5 6 0 -3.650540 -2.849630 0.946780 6 6 0 -2.799582 -2.067592 0.159015 7 6 0 -2.444043 0.037391 -1.217520 8 6 0 -4.981687 0.870555 -0.679976 9 1 0 -6.439153 -0.886614 0.901738 10 1 0 -5.612535 -3.040186 1.826866 11 1 0 -3.292987 -3.796607 1.350262 12 1 0 -1.787798 -2.404707 -0.054036 13 1 0 -1.545062 0.435002 -0.718123 14 1 0 -5.209878 1.646346 0.072792 15 16 0 -3.503517 1.509345 -1.650062 16 8 0 -4.540265 2.132169 -2.935161 17 8 0 -3.602548 1.053312 -3.310700 18 1 0 -5.862744 0.803357 -1.344981 19 1 0 -2.089455 -0.465055 -2.132228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412109 0.000000 3 C 2.434154 1.396064 0.000000 4 C 2.796347 2.415193 1.398739 0.000000 5 C 2.416535 2.792504 2.424619 1.396790 0.000000 6 C 1.396451 2.431012 2.809933 2.425644 1.398674 7 C 1.481644 2.457118 3.754301 4.275424 3.804566 8 C 2.459677 1.482508 2.535720 3.801540 4.272945 9 H 3.422027 2.159117 1.087882 2.161132 3.410546 10 H 3.885742 3.401606 2.156966 1.089399 2.158769 11 H 3.402753 3.882182 3.410936 2.158340 1.089682 12 H 2.158171 3.418886 3.897451 3.410996 2.160879 13 H 2.172296 3.212569 4.443544 4.851489 4.241904 14 H 3.200484 2.172087 2.933929 4.236294 4.838305 15 S 2.704651 2.709094 4.074068 5.078421 5.076010 16 O 4.148526 3.829392 5.015909 6.177422 6.378040 17 O 3.533339 3.679266 4.950550 5.865509 5.775933 18 H 3.242298 2.180614 2.903430 4.219031 4.846682 19 H 2.160764 3.220429 4.434922 4.821705 4.195650 6 7 8 9 10 6 C 0.000000 7 C 2.540121 0.000000 8 C 3.754756 2.724472 0.000000 9 H 3.897798 4.615837 2.777349 0.000000 10 H 3.411799 5.364616 4.687869 2.485364 0.000000 11 H 2.156852 4.691882 5.362459 4.309013 2.485885 12 H 1.087540 2.783559 4.617366 4.985301 4.309320 13 H 2.933627 1.102569 3.464326 5.321912 5.924376 14 H 4.428352 3.450143 1.104800 2.934988 5.020208 15 S 4.069738 1.864464 1.879922 4.568399 6.102067 16 O 5.499263 3.425278 2.621523 5.238379 7.111955 17 O 4.735369 2.599159 2.975925 5.436384 6.869596 18 H 4.459520 3.505776 1.105898 2.869842 4.989593 19 H 2.884822 1.102214 3.501128 5.320013 5.892182 11 12 13 14 15 11 H 0.000000 12 H 2.484961 0.000000 13 H 5.023940 2.926410 0.000000 14 H 5.910341 5.304503 3.940023 0.000000 15 S 6.099131 4.561886 2.420387 2.428717 0.000000 16 O 7.420979 6.038228 4.094738 3.119645 1.764719 17 O 6.733655 5.084985 3.367048 3.792521 1.724961 18 H 5.918416 5.344474 4.378472 1.773963 2.481420 19 H 4.967440 2.858693 1.762429 4.365452 2.475947 16 17 18 19 16 O 0.000000 17 O 1.477929 0.000000 18 H 2.458325 3.005830 0.000000 19 H 3.660157 2.446158 4.057874 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806262 0.717866 0.143225 2 6 0 0.742594 -0.692797 0.137942 3 6 0 1.901655 -1.446917 -0.054088 4 6 0 3.126320 -0.796267 -0.236630 5 6 0 3.190478 0.599042 -0.232322 6 6 0 2.031788 1.359990 -0.046082 7 6 0 -0.479888 1.430277 0.326416 8 6 0 -0.599389 -1.291563 0.333880 9 1 0 1.852638 -2.533647 -0.064191 10 1 0 4.032187 -1.383031 -0.384626 11 1 0 4.147101 1.100187 -0.377688 12 1 0 2.083992 2.446265 -0.051056 13 1 0 -0.514338 2.052092 1.236262 14 1 0 -0.683574 -1.884208 1.262463 15 16 0 -1.808157 0.136203 0.519550 16 8 0 -3.048330 -0.715316 -0.403011 17 8 0 -2.534964 0.539196 -0.992018 18 1 0 -0.923985 -1.949111 -0.493935 19 1 0 -0.716079 2.103384 -0.513832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5745077 0.6410380 0.5529733 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6916705761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005633 0.000479 0.001541 Ang= 0.67 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) = 0.674462450918E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0020 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 0.000599580 -0.000008086 -0.001709818 2 6 -0.001302748 0.000735411 -0.000370151 3 6 -0.000798713 0.000910054 0.000072299 4 6 -0.000553529 -0.000923825 0.000892445 5 6 0.000189407 -0.001239809 0.000717944 6 6 0.001256005 0.000268613 -0.000128359 7 6 -0.003136609 0.007841989 0.000188259 8 6 0.010501780 0.005300727 -0.005268850 9 1 -0.000291233 0.000010165 0.000064738 10 1 0.000165223 0.000051977 -0.000180484 11 1 -0.000135325 0.000172259 -0.000091915 12 1 0.000350337 -0.000167828 -0.000013337 13 1 -0.000085939 -0.001110256 0.000944903 14 1 -0.000759322 -0.000833620 0.000350356 15 16 -0.002569718 -0.010266372 0.007842425 16 8 0.003071678 -0.002383051 -0.003275657 17 8 -0.006163860 0.004083812 0.001243860 18 1 -0.000203690 -0.001415000 -0.000678229 19 1 -0.000133324 -0.001027159 -0.000600429 ------------------------------------------------------------------- Cartesian Forces: Max 0.010501780 RMS 0.003002185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009450922 RMS 0.001628658 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.24D-04 DEPred=-5.37D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.6422D+00 3.1550D-01 Trust test= 1.54D+00 RLast= 1.05D-01 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01497 0.01681 0.01977 0.02086 0.02127 Eigenvalues --- 0.02133 0.02187 0.02215 0.02241 0.02799 Eigenvalues --- 0.04768 0.05698 0.06745 0.07221 0.07701 Eigenvalues --- 0.08291 0.09368 0.09704 0.10328 0.11724 Eigenvalues --- 0.14185 0.15985 0.16000 0.16000 0.16159 Eigenvalues --- 0.22000 0.22437 0.22607 0.24185 0.24686 Eigenvalues --- 0.29708 0.33654 0.33795 0.33805 0.34027 Eigenvalues --- 0.35444 0.37155 0.37204 0.37249 0.37613 Eigenvalues --- 0.38031 0.41915 0.43763 0.44559 0.46233 Eigenvalues --- 0.47662 0.53377 0.72210 1.08283 1.56978 Eigenvalues --- 1.78139 RFO step: Lambda=-6.75254065D-04 EMin= 1.49654359D-02 Quartic linear search produced a step of 1.14491. Iteration 1 RMS(Cart)= 0.02603238 RMS(Int)= 0.00079444 Iteration 2 RMS(Cart)= 0.00076219 RMS(Int)= 0.00013502 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00013502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66850 -0.00076 -0.00780 0.00800 0.00018 2.66868 R2 2.63891 0.00095 -0.00207 0.00574 0.00367 2.64258 R3 2.79990 -0.00132 -0.00455 0.00598 0.00143 2.80133 R4 2.63818 0.00081 -0.00201 0.00534 0.00333 2.64151 R5 2.80153 -0.00096 -0.00086 0.00616 0.00528 2.80681 R6 2.64323 0.00151 -0.00368 0.00262 -0.00106 2.64218 R7 2.05580 0.00029 0.00149 0.00142 0.00290 2.05870 R8 2.63955 0.00115 0.00458 0.00196 0.00654 2.64610 R9 2.05867 -0.00023 0.00277 -0.00115 0.00162 2.06028 R10 2.64311 0.00146 -0.00397 0.00266 -0.00131 2.64180 R11 2.05920 -0.00023 0.00293 -0.00114 0.00179 2.06099 R12 2.05515 0.00038 0.00165 0.00172 0.00336 2.05852 R13 2.08355 -0.00004 -0.00314 0.00018 -0.00296 2.08059 R14 3.52333 -0.00490 -0.00026 -0.01491 -0.01515 3.50818 R15 2.08288 0.00092 -0.00029 0.00443 0.00414 2.08702 R16 2.08777 -0.00019 0.00346 0.00065 0.00411 2.09188 R17 3.55254 -0.00945 -0.01208 -0.02334 -0.03542 3.51712 R18 2.08984 0.00066 0.00581 0.00462 0.01043 2.10027 R19 3.33484 -0.00026 0.01336 -0.00115 0.01221 3.34705 R20 3.25970 -0.00192 0.01360 -0.00343 0.01017 3.26987 A1 2.09257 0.00059 -0.00068 -0.00021 -0.00090 2.09167 A2 2.02824 -0.00164 0.00086 -0.00558 -0.00474 2.02350 A3 2.16213 0.00105 -0.00027 0.00602 0.00577 2.16790 A4 2.09752 0.00042 0.00098 -0.00003 0.00095 2.09847 A5 2.03062 -0.00156 0.00244 -0.00675 -0.00436 2.02626 A6 2.15501 0.00114 -0.00341 0.00682 0.00344 2.15845 A7 2.08701 -0.00042 0.00162 -0.00172 -0.00011 2.08690 A8 2.09841 0.00029 -0.00707 0.00220 -0.00486 2.09355 A9 2.09776 0.00014 0.00545 -0.00049 0.00497 2.10273 A10 2.09959 -0.00001 -0.00232 0.00191 -0.00041 2.09917 A11 2.08889 0.00007 0.00496 0.00004 0.00500 2.09390 A12 2.09470 -0.00006 -0.00264 -0.00195 -0.00459 2.09011 A13 2.10114 -0.00008 -0.00200 0.00175 -0.00026 2.10089 A14 2.09362 -0.00001 -0.00275 -0.00182 -0.00457 2.08904 A15 2.08842 0.00010 0.00475 0.00007 0.00483 2.09325 A16 2.08852 -0.00050 0.00241 -0.00167 0.00072 2.08924 A17 2.09675 0.00033 -0.00788 0.00211 -0.00576 2.09099 A18 2.09791 0.00017 0.00547 -0.00044 0.00504 2.10295 A19 1.98266 -0.00074 -0.00076 -0.00744 -0.00831 1.97435 A20 1.87286 0.00096 -0.00372 0.00267 -0.00113 1.87173 A21 1.96643 -0.00105 0.00012 -0.00854 -0.00852 1.95790 A22 1.85844 0.00059 0.01282 0.01289 0.02579 1.88424 A23 1.85248 0.00033 0.00175 0.00145 0.00322 1.85570 A24 1.92855 -0.00001 -0.00980 0.00019 -0.00969 1.91885 A25 1.97874 -0.00124 -0.00906 -0.00741 -0.01663 1.96211 A26 1.86330 0.00199 -0.00262 0.00543 0.00281 1.86610 A27 1.98986 -0.00097 -0.00401 -0.01026 -0.01433 1.97553 A28 1.84980 0.00045 0.01292 0.01549 0.02845 1.87826 A29 1.86276 0.00048 -0.00031 0.00121 0.00048 1.86324 A30 1.91429 -0.00064 0.00495 -0.00257 0.00233 1.91662 A31 1.62966 0.00026 0.00298 0.00423 0.00718 1.63684 A32 2.46772 -0.00194 -0.00262 0.01424 0.01125 2.47896 A33 1.61806 0.00369 0.00213 0.00519 0.00789 1.62596 A34 1.60457 0.00101 -0.01513 -0.00264 -0.01765 1.58692 A35 1.94100 -0.00265 -0.05417 -0.02432 -0.07861 1.86239 A36 0.87436 -0.00622 -0.01134 0.00289 -0.00748 0.86688 D1 0.00160 -0.00006 -0.00277 -0.00556 -0.00833 -0.00673 D2 -3.13230 -0.00018 -0.00452 -0.01110 -0.01563 3.13526 D3 3.12039 0.00001 -0.00697 0.00554 -0.00143 3.11896 D4 -0.01351 -0.00011 -0.00873 0.00000 -0.00873 -0.02224 D5 -0.00630 0.00006 0.00215 0.00622 0.00838 0.00208 D6 3.13264 0.00003 0.00143 0.00579 0.00724 3.13987 D7 -3.12325 0.00002 0.00668 -0.00561 0.00104 -3.12222 D8 0.01568 0.00000 0.00597 -0.00604 -0.00010 0.01558 D9 2.06264 0.00076 0.02857 0.01142 0.03990 2.10254 D10 0.01341 -0.00016 0.01561 -0.00195 0.01362 0.02703 D11 -2.11318 -0.00015 0.03040 0.00133 0.03169 -2.08149 D12 -1.10276 0.00082 0.02417 0.02291 0.04703 -1.05574 D13 3.13119 -0.00010 0.01121 0.00954 0.02074 -3.13125 D14 1.00460 -0.00009 0.02601 0.01282 0.03881 1.04341 D15 0.00372 0.00002 0.00128 0.00136 0.00263 0.00635 D16 -3.13526 0.00001 0.00112 0.00138 0.00249 -3.13276 D17 3.13704 0.00014 0.00320 0.00724 0.01047 -3.13567 D18 -0.00193 0.00013 0.00304 0.00727 0.01034 0.00840 D19 -2.02392 -0.00077 -0.01189 -0.01624 -0.02796 -2.05188 D20 0.00635 0.00035 -0.00276 0.00202 -0.00074 0.00561 D21 2.12304 0.00033 -0.00088 -0.00378 -0.00473 2.11831 D22 1.12565 -0.00090 -0.01374 -0.02194 -0.03553 1.09012 D23 -3.12727 0.00023 -0.00461 -0.00368 -0.00830 -3.13557 D24 -1.01058 0.00021 -0.00273 -0.00948 -0.01230 -1.02288 D25 -0.00432 0.00002 0.00080 0.00214 0.00295 -0.00137 D26 3.13945 0.00004 -0.00021 0.00227 0.00205 3.14151 D27 3.13466 0.00003 0.00094 0.00212 0.00307 3.13773 D28 -0.00476 0.00005 -0.00007 0.00225 0.00218 -0.00258 D29 -0.00041 -0.00002 -0.00140 -0.00147 -0.00287 -0.00328 D30 -3.13876 0.00001 -0.00070 -0.00148 -0.00219 -3.14095 D31 3.13900 -0.00004 -0.00037 -0.00160 -0.00196 3.13703 D32 0.00064 -0.00001 0.00033 -0.00161 -0.00128 -0.00064 D33 0.00573 -0.00002 -0.00009 -0.00273 -0.00284 0.00289 D34 -3.13320 0.00001 0.00064 -0.00231 -0.00168 -3.13488 D35 -3.13909 -0.00005 -0.00081 -0.00272 -0.00354 3.14056 D36 0.00516 -0.00002 -0.00007 -0.00230 -0.00238 0.00279 D37 -0.00790 0.00029 -0.01413 0.00255 -0.01165 -0.01955 D38 -1.70705 -0.00125 0.00721 -0.00171 0.00545 -1.70160 D39 -1.95300 0.00263 0.03988 0.02624 0.06613 -1.88687 D40 -2.13666 0.00033 -0.01829 0.00276 -0.01562 -2.15228 D41 2.44738 -0.00122 0.00306 -0.00150 0.00148 2.44886 D42 2.20142 0.00266 0.03572 0.02645 0.06216 2.26358 D43 2.14220 -0.00039 -0.02257 -0.00613 -0.02870 2.11350 D44 0.44305 -0.00193 -0.00122 -0.01039 -0.01160 0.43145 D45 0.19710 0.00195 0.03144 0.01757 0.04908 0.24618 D46 0.00131 -0.00036 0.00986 -0.00260 0.00731 0.00862 D47 2.47513 -0.00215 0.00544 0.01196 0.01717 2.49230 D48 1.64582 0.00348 0.00862 0.00251 0.01122 1.65704 D49 2.11575 -0.00054 0.00475 -0.00029 0.00452 2.12027 D50 -1.69362 -0.00233 0.00032 0.01427 0.01438 -1.67924 D51 -2.52293 0.00330 0.00351 0.00482 0.00843 -2.51450 D52 -2.16269 -0.00005 0.01343 0.00804 0.02163 -2.14106 D53 0.31112 -0.00184 0.00900 0.02261 0.03149 0.34262 D54 -0.51819 0.00379 0.01219 0.01316 0.02554 -0.49265 Item Value Threshold Converged? Maximum Force 0.009451 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.179256 0.001800 NO RMS Displacement 0.026168 0.001200 NO Predicted change in Energy=-6.955577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247578 -0.852659 -0.358405 2 6 0 -4.567701 -0.424527 -0.097055 3 6 0 -5.421642 -1.211142 0.681367 4 6 0 -4.957971 -2.421312 1.206158 5 6 0 -3.647439 -2.844549 0.953007 6 6 0 -2.791322 -2.064103 0.170496 7 6 0 -2.434711 0.040072 -1.218516 8 6 0 -4.962146 0.877786 -0.692469 9 1 0 -6.441749 -0.880386 0.873244 10 1 0 -5.618422 -3.039944 1.814232 11 1 0 -3.295803 -3.790479 1.366573 12 1 0 -1.773427 -2.394508 -0.032833 13 1 0 -1.521999 0.404876 -0.722456 14 1 0 -5.218899 1.632630 0.075438 15 16 0 -3.487341 1.511612 -1.634379 16 8 0 -4.540124 2.162031 -2.901536 17 8 0 -3.697407 1.016884 -3.279130 18 1 0 -5.838416 0.800934 -1.371797 19 1 0 -2.104883 -0.461218 -2.145676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412206 0.000000 3 C 2.436430 1.397827 0.000000 4 C 2.798924 2.416159 1.398180 0.000000 5 C 2.418123 2.793925 2.426851 1.400253 0.000000 6 C 1.398393 2.432142 2.811960 2.427872 1.397983 7 C 1.482401 2.454215 3.754577 4.278352 3.808840 8 C 2.458817 1.485302 2.542082 3.806421 4.276894 9 H 3.423515 2.159014 1.089419 2.164921 3.416499 10 H 3.889148 3.405501 2.160237 1.090255 2.159783 11 H 3.407149 3.884529 3.411990 2.159433 1.090627 12 H 2.157873 3.419491 3.901270 3.417182 2.164795 13 H 2.165999 3.217971 4.448534 4.848999 4.228881 14 H 3.201717 2.164650 2.914669 4.216759 4.825428 15 S 2.697290 2.697995 4.064184 5.069447 5.069156 16 O 4.150487 3.815253 4.999256 6.168855 6.381241 17 O 3.496880 3.600094 4.860311 5.790339 5.729236 18 H 3.236321 2.177485 2.904760 4.219467 4.847127 19 H 2.157154 3.203696 4.422155 4.818389 4.202569 6 7 8 9 10 6 C 0.000000 7 C 2.546386 0.000000 8 C 3.756581 2.714115 0.000000 9 H 3.901366 4.612923 2.780620 0.000000 10 H 3.412716 5.368433 4.697111 2.495399 0.000000 11 H 2.159971 4.700776 5.367406 4.313814 2.481584 12 H 1.089321 2.787530 4.616379 4.990668 4.314188 13 H 2.916231 1.101000 3.472630 5.329362 5.923027 14 H 4.423574 3.458650 1.106975 2.906391 5.001597 15 S 4.065435 1.856449 1.861177 4.553938 6.095169 16 O 5.509619 3.430456 2.589859 5.207825 7.103643 17 O 4.713109 2.606663 2.882660 5.326655 6.788998 18 H 4.457790 3.491076 1.111414 2.868982 4.995150 19 H 2.899154 1.104402 3.474003 5.300753 5.888604 11 12 13 14 15 11 H 0.000000 12 H 2.494935 0.000000 13 H 5.011130 2.894019 0.000000 14 H 5.897071 5.301023 3.976316 0.000000 15 S 6.095455 4.556339 2.432908 2.436476 0.000000 16 O 7.429500 6.053604 4.116438 3.098931 1.771181 17 O 6.697357 5.087017 3.412263 3.734596 1.730343 18 H 5.919850 5.341143 4.382917 1.780452 2.470134 19 H 4.983791 2.882982 1.765057 4.360579 2.462656 16 17 18 19 16 O 0.000000 17 O 1.471091 0.000000 18 H 2.424510 2.875495 0.000000 19 H 3.658300 2.450640 4.016365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806323 0.725866 0.132231 2 6 0 0.725084 -0.683985 0.139153 3 6 0 1.875852 -1.456211 -0.043376 4 6 0 3.109502 -0.823817 -0.225292 5 6 0 3.192860 0.573952 -0.226492 6 6 0 2.044024 1.350707 -0.049901 7 6 0 -0.475624 1.450059 0.304474 8 6 0 -0.628317 -1.259420 0.347248 9 1 0 1.806629 -2.543427 -0.045447 10 1 0 4.011225 -1.419756 -0.368151 11 1 0 4.159936 1.057367 -0.369815 12 1 0 2.105715 2.438258 -0.056737 13 1 0 -0.485820 2.106871 1.188043 14 1 0 -0.692653 -1.863156 1.272859 15 16 0 -1.804055 0.172281 0.525733 16 8 0 -3.056700 -0.708305 -0.364509 17 8 0 -2.476944 0.461791 -1.041906 18 1 0 -0.957818 -1.915761 -0.486950 19 1 0 -0.711400 2.092325 -0.562479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5751593 0.6450301 0.5573230 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1565297787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010535 0.000989 0.002842 Ang= 1.26 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) = 0.666465526481E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0020 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 -0.000732311 -0.000827999 -0.000151003 2 6 -0.000593321 -0.000207275 0.000196026 3 6 -0.000521541 0.001637024 -0.000524392 4 6 0.001399574 -0.001323726 0.000345200 5 6 -0.001736358 -0.000462454 0.000939714 6 6 0.001530396 0.001034130 -0.001090298 7 6 -0.002073321 0.004376783 0.000004515 8 6 0.005149725 0.001529704 0.000872476 9 1 0.000433329 -0.000617207 0.000164296 10 1 0.000271275 0.000665072 -0.000543848 11 1 -0.000004336 0.000814041 -0.000453835 12 1 -0.000648397 -0.000309331 0.000377766 13 1 0.000153769 0.000118151 0.000470067 14 1 -0.000468142 -0.000387113 -0.001174232 15 16 -0.003462489 -0.008780901 0.001265673 16 8 0.002047626 0.000289058 -0.002758042 17 8 -0.002304511 0.003569200 0.002036447 18 1 0.001104419 -0.000330941 0.000006429 19 1 0.000454613 -0.000786215 0.000017042 ------------------------------------------------------------------- Cartesian Forces: Max 0.008780901 RMS 0.001884349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004070724 RMS 0.000969551 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.00D-04 DEPred=-6.96D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.6422D+00 5.7112D-01 Trust test= 1.15D+00 RLast= 1.90D-01 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01504 0.01693 0.01991 0.02085 0.02128 Eigenvalues --- 0.02133 0.02186 0.02215 0.02240 0.02775 Eigenvalues --- 0.04719 0.05853 0.06628 0.07391 0.07791 Eigenvalues --- 0.08368 0.08913 0.09955 0.10335 0.11793 Eigenvalues --- 0.14402 0.16000 0.16000 0.16004 0.16577 Eigenvalues --- 0.21997 0.22089 0.22821 0.24188 0.24744 Eigenvalues --- 0.29301 0.33654 0.33780 0.33804 0.34177 Eigenvalues --- 0.35441 0.37196 0.37213 0.37291 0.37617 Eigenvalues --- 0.38647 0.41920 0.43028 0.44596 0.46631 Eigenvalues --- 0.47664 0.55169 0.65687 1.08587 1.57075 Eigenvalues --- 1.78657 RFO step: Lambda=-2.60407966D-04 EMin= 1.50365469D-02 Quartic linear search produced a step of 0.19068. Iteration 1 RMS(Cart)= 0.00658930 RMS(Int)= 0.00006036 Iteration 2 RMS(Cart)= 0.00004690 RMS(Int)= 0.00003722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66868 -0.00133 0.00003 -0.00222 -0.00219 2.66649 R2 2.64258 -0.00067 0.00070 -0.00276 -0.00206 2.64052 R3 2.80133 -0.00067 0.00027 -0.00027 -0.00001 2.80133 R4 2.64151 -0.00077 0.00063 -0.00292 -0.00228 2.63923 R5 2.80681 -0.00117 0.00101 -0.00127 -0.00026 2.80655 R6 2.64218 0.00041 -0.00020 -0.00028 -0.00048 2.64169 R7 2.05870 -0.00056 0.00055 -0.00150 -0.00095 2.05775 R8 2.64610 -0.00134 0.00125 -0.00306 -0.00181 2.64429 R9 2.06028 -0.00085 0.00031 -0.00181 -0.00150 2.05878 R10 2.64180 0.00043 -0.00025 -0.00024 -0.00049 2.64132 R11 2.06099 -0.00088 0.00034 -0.00190 -0.00156 2.05943 R12 2.05852 -0.00058 0.00064 -0.00157 -0.00093 2.05759 R13 2.08059 0.00038 -0.00057 0.00076 0.00019 2.08078 R14 3.50818 -0.00292 -0.00289 -0.00694 -0.00982 3.49836 R15 2.08702 0.00048 0.00079 0.00146 0.00224 2.08926 R16 2.09188 -0.00097 0.00078 -0.00172 -0.00094 2.09094 R17 3.51712 -0.00407 -0.00675 -0.00876 -0.01551 3.50161 R18 2.10027 -0.00085 0.00199 -0.00049 0.00150 2.10177 R19 3.34705 0.00086 0.00233 -0.00100 0.00133 3.34838 R20 3.26987 -0.00268 0.00194 -0.00312 -0.00118 3.26870 A1 2.09167 0.00051 -0.00017 0.00120 0.00102 2.09269 A2 2.02350 -0.00072 -0.00090 -0.00115 -0.00207 2.02143 A3 2.16790 0.00021 0.00110 0.00004 0.00113 2.16903 A4 2.09847 0.00028 0.00018 0.00061 0.00079 2.09926 A5 2.02626 -0.00104 -0.00083 -0.00244 -0.00328 2.02298 A6 2.15845 0.00076 0.00066 0.00184 0.00249 2.16094 A7 2.08690 -0.00048 -0.00002 -0.00128 -0.00130 2.08560 A8 2.09355 0.00078 -0.00093 0.00298 0.00206 2.09561 A9 2.10273 -0.00030 0.00095 -0.00170 -0.00075 2.10198 A10 2.09917 0.00018 -0.00008 0.00061 0.00053 2.09970 A11 2.09390 -0.00041 0.00095 -0.00178 -0.00082 2.09308 A12 2.09011 0.00023 -0.00088 0.00117 0.00030 2.09041 A13 2.10089 0.00011 -0.00005 0.00044 0.00039 2.10127 A14 2.08904 0.00026 -0.00087 0.00125 0.00038 2.08942 A15 2.09325 -0.00037 0.00092 -0.00168 -0.00076 2.09249 A16 2.08924 -0.00061 0.00014 -0.00156 -0.00143 2.08782 A17 2.09099 0.00088 -0.00110 0.00330 0.00220 2.09319 A18 2.10295 -0.00028 0.00096 -0.00173 -0.00077 2.10218 A19 1.97435 -0.00050 -0.00159 -0.00288 -0.00450 1.96985 A20 1.87173 0.00088 -0.00022 0.00130 0.00108 1.87281 A21 1.95790 -0.00051 -0.00163 -0.00320 -0.00484 1.95306 A22 1.88424 -0.00004 0.00492 0.00078 0.00571 1.88995 A23 1.85570 0.00010 0.00061 -0.00002 0.00056 1.85626 A24 1.91885 0.00007 -0.00185 0.00437 0.00250 1.92135 A25 1.96211 -0.00027 -0.00317 0.00106 -0.00219 1.95992 A26 1.86610 0.00151 0.00053 0.00273 0.00327 1.86937 A27 1.97553 -0.00033 -0.00273 -0.00339 -0.00615 1.96938 A28 1.87826 -0.00007 0.00543 0.00415 0.00958 1.88784 A29 1.86324 0.00018 0.00009 -0.00019 -0.00017 1.86307 A30 1.91662 -0.00106 0.00044 -0.00415 -0.00372 1.91290 A31 1.63684 -0.00061 0.00137 -0.00025 0.00110 1.63794 A32 2.47896 -0.00025 0.00214 0.00833 0.01037 2.48934 A33 1.62596 0.00270 0.00151 0.00766 0.00932 1.63528 A34 1.58692 0.00187 -0.00337 0.00718 0.00378 1.59070 A35 1.86239 -0.00011 -0.01499 0.00228 -0.01274 1.84965 A36 0.86688 -0.00324 -0.00143 -0.00102 -0.00217 0.86472 D1 -0.00673 -0.00010 -0.00159 -0.00055 -0.00214 -0.00887 D2 3.13526 -0.00030 -0.00298 -0.00179 -0.00476 3.13050 D3 3.11896 0.00017 -0.00027 0.00527 0.00500 3.12395 D4 -0.02224 -0.00004 -0.00167 0.00404 0.00238 -0.01987 D5 0.00208 0.00012 0.00160 0.00103 0.00263 0.00471 D6 3.13987 0.00008 0.00138 0.00130 0.00269 -3.14062 D7 -3.12222 -0.00015 0.00020 -0.00529 -0.00511 -3.12733 D8 0.01558 -0.00019 -0.00002 -0.00502 -0.00506 0.01053 D9 2.10254 -0.00024 0.00761 -0.00685 0.00074 2.10328 D10 0.02703 -0.00048 0.00260 -0.00697 -0.00438 0.02265 D11 -2.08149 -0.00084 0.00604 -0.01130 -0.00526 -2.08675 D12 -1.05574 0.00004 0.00897 -0.00073 0.00822 -1.04752 D13 -3.13125 -0.00020 0.00396 -0.00085 0.00310 -3.12815 D14 1.04341 -0.00056 0.00740 -0.00518 0.00222 1.04564 D15 0.00635 0.00001 0.00050 -0.00014 0.00036 0.00671 D16 -3.13276 -0.00002 0.00048 0.00036 0.00083 -3.13193 D17 -3.13567 0.00023 0.00200 0.00119 0.00319 -3.13248 D18 0.00840 0.00020 0.00197 0.00169 0.00367 0.01207 D19 -2.05188 -0.00014 -0.00533 -0.00628 -0.01157 -2.06345 D20 0.00561 0.00057 -0.00014 0.00109 0.00095 0.00657 D21 2.11831 0.00007 -0.00090 -0.00431 -0.00522 2.11308 D22 1.09012 -0.00036 -0.00677 -0.00756 -0.01429 1.07583 D23 -3.13557 0.00035 -0.00158 -0.00019 -0.00177 -3.13734 D24 -1.02288 -0.00015 -0.00234 -0.00559 -0.00795 -1.03082 D25 -0.00137 0.00005 0.00056 0.00033 0.00090 -0.00047 D26 3.14151 0.00002 0.00039 0.00076 0.00115 -3.14053 D27 3.13773 0.00008 0.00059 -0.00016 0.00043 3.13816 D28 -0.00258 0.00005 0.00042 0.00026 0.00068 -0.00190 D29 -0.00328 -0.00003 -0.00055 0.00016 -0.00039 -0.00367 D30 -3.14095 -0.00005 -0.00042 -0.00078 -0.00120 3.14104 D31 3.13703 0.00001 -0.00037 -0.00027 -0.00064 3.13639 D32 -0.00064 -0.00002 -0.00024 -0.00120 -0.00145 -0.00209 D33 0.00289 -0.00006 -0.00054 -0.00084 -0.00139 0.00151 D34 -3.13488 -0.00003 -0.00032 -0.00113 -0.00145 -3.13633 D35 3.14056 -0.00004 -0.00068 0.00010 -0.00058 3.13998 D36 0.00279 0.00000 -0.00045 -0.00019 -0.00064 0.00214 D37 -0.01955 0.00067 -0.00222 0.00629 0.00406 -0.01549 D38 -1.70160 -0.00154 0.00104 -0.00690 -0.00589 -1.70748 D39 -1.88687 0.00060 0.01261 0.00336 0.01597 -1.87091 D40 -2.15228 0.00078 -0.00298 0.00854 0.00555 -2.14672 D41 2.44886 -0.00143 0.00028 -0.00465 -0.00439 2.44446 D42 2.26358 0.00071 0.01185 0.00561 0.01746 2.28104 D43 2.11350 0.00064 -0.00547 0.00580 0.00032 2.11383 D44 0.43145 -0.00157 -0.00221 -0.00739 -0.00962 0.42183 D45 0.24618 0.00057 0.00936 0.00286 0.01223 0.25841 D46 0.00862 -0.00070 0.00139 -0.00431 -0.00292 0.00570 D47 2.49230 -0.00079 0.00327 0.00499 0.00818 2.50048 D48 1.65704 0.00193 0.00214 0.00385 0.00600 1.66304 D49 2.12027 -0.00022 0.00086 0.00072 0.00161 2.12188 D50 -1.67924 -0.00031 0.00274 0.01002 0.01272 -1.66652 D51 -2.51450 0.00241 0.00161 0.00888 0.01054 -2.50397 D52 -2.14106 -0.00061 0.00412 0.00060 0.00475 -2.13631 D53 0.34262 -0.00070 0.00600 0.00990 0.01585 0.35847 D54 -0.49265 0.00202 0.00487 0.00876 0.01367 -0.47898 Item Value Threshold Converged? Maximum Force 0.004071 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.047236 0.001800 NO RMS Displacement 0.006591 0.001200 NO Predicted change in Energy=-1.545833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248254 -0.855197 -0.361141 2 6 0 -4.566848 -0.426257 -0.099665 3 6 0 -5.420847 -1.209959 0.679462 4 6 0 -4.956916 -2.419249 1.205364 5 6 0 -3.647243 -2.842629 0.953302 6 6 0 -2.790692 -2.063900 0.170018 7 6 0 -2.435614 0.041167 -1.217675 8 6 0 -4.955261 0.877556 -0.695415 9 1 0 -6.440617 -0.879982 0.871621 10 1 0 -5.617467 -3.036565 1.813245 11 1 0 -3.295394 -3.786816 1.368498 12 1 0 -1.772999 -2.394894 -0.030704 13 1 0 -1.523622 0.400902 -0.716391 14 1 0 -5.221153 1.627729 0.073241 15 16 0 -3.486642 1.507294 -1.633546 16 8 0 -4.535117 2.175640 -2.895922 17 8 0 -3.722403 1.013573 -3.274457 18 1 0 -5.828341 0.796520 -1.379646 19 1 0 -2.103549 -0.462935 -2.143927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411046 0.000000 3 C 2.434927 1.396618 0.000000 4 C 2.796377 2.413975 1.397924 0.000000 5 C 2.415955 2.791643 2.426165 1.399296 0.000000 6 C 1.397302 2.430912 2.811844 2.427085 1.397725 7 C 1.482398 2.451650 3.751808 4.275714 3.807554 8 C 2.455208 1.485163 2.542592 3.805508 4.274220 9 H 3.422207 2.158766 1.088917 2.163816 3.414908 10 H 3.885807 3.402461 2.158846 1.089462 2.158447 11 H 3.404153 3.881425 3.410648 2.158126 1.089804 12 H 2.157830 3.418462 3.900667 3.415521 2.163684 13 H 2.162948 3.213374 4.442032 4.840858 4.221154 14 H 3.200929 2.162607 2.908583 4.210648 4.820353 15 S 2.693921 2.694115 4.058894 5.063483 5.063537 16 O 4.155371 3.819676 5.003016 6.173449 6.386539 17 O 3.493498 3.586851 4.843787 5.777291 5.722752 18 H 3.228370 2.173683 2.903779 4.216969 4.841822 19 H 2.154657 3.201280 4.419733 4.815249 4.199853 6 7 8 9 10 6 C 0.000000 7 C 2.546188 0.000000 8 C 3.753198 2.705721 0.000000 9 H 3.900752 4.610176 2.784030 0.000000 10 H 3.411295 5.364989 4.695982 2.493007 0.000000 11 H 2.158592 4.699038 5.363885 4.311496 2.480464 12 H 1.088827 2.789687 4.612761 4.989570 4.311824 13 H 2.909714 1.101102 3.464648 5.323466 5.913951 14 H 4.420931 3.455847 1.106477 2.900537 4.994029 15 S 4.060864 1.851253 1.852971 4.549826 6.088304 16 O 5.515134 3.432259 2.589165 5.211731 7.107378 17 O 4.712041 2.613762 2.861799 5.306995 6.773448 18 H 4.450929 3.479568 1.112209 2.872932 4.993152 19 H 2.896479 1.105589 3.468049 5.298832 5.884761 11 12 13 14 15 11 H 0.000000 12 H 2.492568 0.000000 13 H 5.002291 2.889434 0.000000 14 H 5.890971 5.299252 3.974968 0.000000 15 S 6.089043 4.553323 2.432843 2.436423 0.000000 16 O 7.434586 6.060409 4.119363 3.096253 1.771886 17 O 6.692017 5.093109 3.428368 3.718941 1.729720 18 H 5.913973 5.333908 4.373446 1.780580 2.460330 19 H 4.980543 2.882263 1.766461 4.359607 2.460739 16 17 18 19 16 O 0.000000 17 O 1.467716 0.000000 18 H 2.423530 2.841196 0.000000 19 H 3.666074 2.465535 4.005550 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807712 0.726253 0.127249 2 6 0 0.723196 -0.682219 0.137962 3 6 0 1.870798 -1.457913 -0.040504 4 6 0 3.105720 -0.828418 -0.221865 5 6 0 3.192569 0.568176 -0.225326 6 6 0 2.045933 1.348448 -0.052020 7 6 0 -0.473368 1.451271 0.302421 8 6 0 -0.633044 -1.249325 0.349423 9 1 0 1.800285 -2.544544 -0.040631 10 1 0 4.005238 -1.426716 -0.362697 11 1 0 4.160305 1.048892 -0.367005 12 1 0 2.111815 2.435255 -0.059457 13 1 0 -0.475307 2.109283 1.185281 14 1 0 -0.694225 -1.858727 1.270931 15 16 0 -1.800235 0.179315 0.523078 16 8 0 -3.065103 -0.702184 -0.350219 17 8 0 -2.468981 0.441744 -1.050403 18 1 0 -0.963692 -1.901523 -0.488621 19 1 0 -0.705082 2.094919 -0.566114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5845388 0.6456192 0.5581760 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3460297201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002212 -0.000003 0.000658 Ang= 0.26 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) = 0.664142247302E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0019 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 0.000259315 -0.000415283 -0.000066696 2 6 -0.000812510 0.000416023 0.000219068 3 6 -0.001132780 0.001424194 -0.000314366 4 6 0.000889964 -0.001509414 0.000560865 5 6 -0.001360084 -0.000850968 0.001048238 6 6 0.001819819 0.000488806 -0.001093524 7 6 -0.001025009 0.002388496 -0.000642327 8 6 0.002365806 0.000511734 0.001424791 9 1 0.000188778 -0.000419109 0.000182380 10 1 0.000011381 0.000374290 -0.000233157 11 1 0.000115741 0.000363831 -0.000251088 12 1 -0.000382906 -0.000301357 0.000242159 13 1 0.000207749 0.000465215 0.000202361 14 1 -0.000397263 0.000093427 -0.001126972 15 16 -0.001702340 -0.006207687 0.000675230 16 8 0.000726389 0.001543961 -0.002407897 17 8 -0.000932775 0.001976497 0.001221746 18 1 0.000621941 -0.000047798 0.000118754 19 1 0.000538786 -0.000294856 0.000240434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006207687 RMS 0.001268957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868050 RMS 0.000589439 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.32D-04 DEPred=-1.55D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 1.6422D+00 1.7764D-01 Trust test= 1.50D+00 RLast= 5.92D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01524 0.01691 0.01882 0.02085 0.02127 Eigenvalues --- 0.02132 0.02186 0.02222 0.02234 0.02505 Eigenvalues --- 0.04499 0.05623 0.07041 0.07177 0.07622 Eigenvalues --- 0.07846 0.08730 0.10023 0.10223 0.11816 Eigenvalues --- 0.13092 0.15979 0.16000 0.16000 0.16110 Eigenvalues --- 0.20870 0.22000 0.22630 0.24161 0.24664 Eigenvalues --- 0.29564 0.33654 0.33796 0.33804 0.33902 Eigenvalues --- 0.35375 0.37070 0.37205 0.37299 0.37594 Eigenvalues --- 0.38455 0.41919 0.43552 0.46167 0.46438 Eigenvalues --- 0.47665 0.57070 0.62452 1.08430 1.59105 Eigenvalues --- 1.77135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-9.51241332D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.10580 -1.10580 Iteration 1 RMS(Cart)= 0.00994724 RMS(Int)= 0.00016448 Iteration 2 RMS(Cart)= 0.00013058 RMS(Int)= 0.00008109 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66649 0.00046 -0.00242 0.00364 0.00115 2.66764 R2 2.64052 0.00043 -0.00228 0.00101 -0.00127 2.63925 R3 2.80133 0.00019 -0.00001 0.00105 0.00100 2.80233 R4 2.63923 0.00037 -0.00253 0.00099 -0.00153 2.63769 R5 2.80655 -0.00022 -0.00029 0.00067 0.00037 2.80692 R6 2.64169 0.00128 -0.00054 0.00421 0.00367 2.64537 R7 2.05775 -0.00027 -0.00105 -0.00014 -0.00119 2.05657 R8 2.64429 -0.00029 -0.00200 0.00119 -0.00081 2.64347 R9 2.05878 -0.00035 -0.00166 0.00046 -0.00120 2.05759 R10 2.64132 0.00132 -0.00054 0.00429 0.00375 2.64507 R11 2.05943 -0.00037 -0.00172 0.00041 -0.00131 2.05812 R12 2.05759 -0.00031 -0.00103 -0.00029 -0.00133 2.05626 R13 2.08078 0.00042 0.00021 0.00086 0.00107 2.08186 R14 3.49836 -0.00157 -0.01086 -0.00262 -0.01344 3.48492 R15 2.08926 0.00009 0.00248 -0.00050 0.00198 2.09125 R16 2.09094 -0.00062 -0.00104 -0.00094 -0.00198 2.08896 R17 3.50161 -0.00136 -0.01715 -0.00236 -0.01946 3.48215 R18 2.10177 -0.00056 0.00166 -0.00001 0.00165 2.10342 R19 3.34838 0.00187 0.00147 0.00205 0.00352 3.35190 R20 3.26870 -0.00160 -0.00130 -0.00040 -0.00170 3.26700 A1 2.09269 0.00027 0.00113 0.00065 0.00179 2.09448 A2 2.02143 -0.00051 -0.00229 -0.00081 -0.00317 2.01826 A3 2.16903 0.00024 0.00125 0.00017 0.00142 2.17045 A4 2.09926 0.00012 0.00087 0.00020 0.00108 2.10035 A5 2.02298 -0.00072 -0.00363 -0.00105 -0.00469 2.01828 A6 2.16094 0.00060 0.00275 0.00085 0.00361 2.16455 A7 2.08560 -0.00032 -0.00144 -0.00055 -0.00199 2.08360 A8 2.09561 0.00058 0.00227 0.00174 0.00402 2.09963 A9 2.10198 -0.00027 -0.00083 -0.00120 -0.00203 2.09995 A10 2.09970 0.00018 0.00058 0.00027 0.00085 2.10055 A11 2.09308 -0.00037 -0.00091 -0.00151 -0.00241 2.09066 A12 2.09041 0.00019 0.00033 0.00123 0.00156 2.09197 A13 2.10127 0.00014 0.00043 0.00020 0.00062 2.10190 A14 2.08942 0.00020 0.00042 0.00121 0.00164 2.09106 A15 2.09249 -0.00034 -0.00084 -0.00142 -0.00226 2.09023 A16 2.08782 -0.00040 -0.00158 -0.00077 -0.00235 2.08547 A17 2.09319 0.00066 0.00243 0.00198 0.00441 2.09760 A18 2.10218 -0.00025 -0.00086 -0.00121 -0.00206 2.10011 A19 1.96985 -0.00026 -0.00498 -0.00025 -0.00527 1.96457 A20 1.87281 0.00063 0.00120 0.00027 0.00153 1.87435 A21 1.95306 -0.00013 -0.00535 0.00140 -0.00398 1.94908 A22 1.88995 -0.00025 0.00632 -0.00422 0.00210 1.89205 A23 1.85626 -0.00001 0.00062 -0.00113 -0.00057 1.85570 A24 1.92135 0.00001 0.00277 0.00389 0.00662 1.92798 A25 1.95992 0.00010 -0.00242 0.00397 0.00142 1.96134 A26 1.86937 0.00082 0.00362 0.00041 0.00409 1.87347 A27 1.96938 -0.00008 -0.00680 -0.00058 -0.00743 1.96195 A28 1.88784 -0.00021 0.01059 -0.00086 0.00967 1.89751 A29 1.86307 -0.00005 -0.00018 -0.00271 -0.00287 1.86020 A30 1.91290 -0.00063 -0.00412 -0.00029 -0.00443 1.90847 A31 1.63794 -0.00021 0.00122 0.00133 0.00242 1.64036 A32 2.48934 0.00034 0.01147 0.00847 0.01965 2.50899 A33 1.63528 0.00148 0.01031 0.00507 0.01562 1.65090 A34 1.59070 0.00123 0.00418 0.00897 0.01275 1.60345 A35 1.84965 0.00027 -0.01409 0.00151 -0.01262 1.83704 A36 0.86472 -0.00132 -0.00239 0.00111 -0.00079 0.86393 D1 -0.00887 -0.00004 -0.00237 0.00274 0.00036 -0.00851 D2 3.13050 -0.00020 -0.00527 0.00515 -0.00012 3.13038 D3 3.12395 0.00016 0.00553 0.00357 0.00909 3.13304 D4 -0.01987 0.00001 0.00263 0.00599 0.00860 -0.01126 D5 0.00471 0.00007 0.00291 -0.00246 0.00046 0.00517 D6 -3.14062 0.00004 0.00297 -0.00238 0.00061 -3.14001 D7 -3.12733 -0.00015 -0.00565 -0.00337 -0.00904 -3.13637 D8 0.01053 -0.00018 -0.00559 -0.00329 -0.00890 0.00163 D9 2.10328 -0.00043 0.00081 -0.01214 -0.01135 2.09193 D10 0.02265 -0.00038 -0.00484 -0.00695 -0.01181 0.01083 D11 -2.08675 -0.00073 -0.00582 -0.01278 -0.01859 -2.10535 D12 -1.04752 -0.00022 0.00909 -0.01125 -0.00219 -1.04971 D13 -3.12815 -0.00017 0.00343 -0.00607 -0.00266 -3.13081 D14 1.04564 -0.00051 0.00246 -0.01190 -0.00944 1.03620 D15 0.00671 -0.00002 0.00040 -0.00118 -0.00078 0.00592 D16 -3.13193 -0.00004 0.00092 -0.00069 0.00023 -3.13170 D17 -3.13248 0.00015 0.00353 -0.00379 -0.00025 -3.13272 D18 0.01207 0.00013 0.00406 -0.00330 0.00077 0.01284 D19 -2.06345 0.00006 -0.01280 -0.00332 -0.01612 -2.07957 D20 0.00657 0.00039 0.00105 -0.00184 -0.00079 0.00578 D21 2.11308 0.00011 -0.00577 -0.00228 -0.00805 2.10504 D22 1.07583 -0.00010 -0.01581 -0.00082 -0.01662 1.05920 D23 -3.13734 0.00023 -0.00196 0.00067 -0.00129 -3.13863 D24 -1.03082 -0.00005 -0.00879 0.00023 -0.00855 -1.03938 D25 -0.00047 0.00004 0.00100 -0.00064 0.00036 -0.00011 D26 -3.14053 0.00001 0.00127 -0.00016 0.00111 -3.13941 D27 3.13816 0.00007 0.00047 -0.00113 -0.00065 3.13751 D28 -0.00190 0.00003 0.00075 -0.00064 0.00011 -0.00179 D29 -0.00367 -0.00001 -0.00043 0.00091 0.00048 -0.00319 D30 3.14104 -0.00003 -0.00132 0.00095 -0.00038 3.14066 D31 3.13639 0.00002 -0.00071 0.00042 -0.00028 3.13611 D32 -0.00209 0.00000 -0.00160 0.00046 -0.00114 -0.00323 D33 0.00151 -0.00005 -0.00154 0.00065 -0.00089 0.00062 D34 -3.13633 -0.00002 -0.00160 0.00056 -0.00105 -3.13738 D35 3.13998 -0.00003 -0.00064 0.00062 -0.00002 3.13996 D36 0.00214 0.00000 -0.00071 0.00053 -0.00018 0.00197 D37 -0.01549 0.00050 0.00449 0.00482 0.00936 -0.00612 D38 -1.70748 -0.00134 -0.00651 -0.01379 -0.02041 -1.72789 D39 -1.87091 0.00012 0.01766 0.00274 0.02040 -1.85051 D40 -2.14672 0.00060 0.00614 0.00739 0.01359 -2.13314 D41 2.44446 -0.00124 -0.00486 -0.01123 -0.01618 2.42828 D42 2.28104 0.00021 0.01931 0.00530 0.02462 2.30567 D43 2.11383 0.00074 0.00036 0.00901 0.00943 2.12326 D44 0.42183 -0.00110 -0.01064 -0.00960 -0.02034 0.40149 D45 0.25841 0.00036 0.01352 0.00693 0.02047 0.27888 D46 0.00570 -0.00051 -0.00323 -0.00189 -0.00515 0.00055 D47 2.50048 -0.00002 0.00905 0.00806 0.01699 2.51747 D48 1.66304 0.00099 0.00664 0.00394 0.01063 1.67367 D49 2.12188 -0.00004 0.00178 0.00259 0.00442 2.12630 D50 -1.66652 0.00045 0.01406 0.01255 0.02656 -1.63996 D51 -2.50397 0.00147 0.01165 0.00842 0.02020 -2.48377 D52 -2.13631 -0.00055 0.00525 -0.00127 0.00397 -2.13234 D53 0.35847 -0.00006 0.01753 0.00869 0.02611 0.38458 D54 -0.47898 0.00096 0.01512 0.00456 0.01975 -0.45923 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.060641 0.001800 NO RMS Displacement 0.009956 0.001200 NO Predicted change in Energy=-1.730556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248873 -0.859201 -0.364600 2 6 0 -4.566821 -0.427869 -0.100516 3 6 0 -5.420467 -1.207490 0.681635 4 6 0 -4.955294 -2.418311 1.208090 5 6 0 -3.647359 -2.843914 0.953154 6 6 0 -2.789676 -2.066742 0.166024 7 6 0 -2.436672 0.043634 -1.215655 8 6 0 -4.948542 0.876365 -0.700138 9 1 0 -6.439321 -0.878750 0.877178 10 1 0 -5.616249 -3.032650 1.817410 11 1 0 -3.294377 -3.787072 1.367907 12 1 0 -1.773853 -2.401296 -0.034465 13 1 0 -1.530703 0.405410 -0.703779 14 1 0 -5.226113 1.625604 0.063777 15 16 0 -3.488411 1.498977 -1.635992 16 8 0 -4.521751 2.201252 -2.895043 17 8 0 -3.754493 1.009307 -3.272526 18 1 0 -5.818107 0.788290 -1.389373 19 1 0 -2.091898 -0.463545 -2.136824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411656 0.000000 3 C 2.435514 1.395808 0.000000 4 C 2.795720 2.413550 1.399868 0.000000 5 C 2.415440 2.791578 2.428069 1.398866 0.000000 6 C 1.396631 2.432117 2.815178 2.428868 1.399710 7 C 1.482929 2.450181 3.750740 4.275415 3.808862 8 C 2.452275 1.485357 2.544496 3.807397 4.273983 9 H 3.423646 2.159962 1.088288 2.163813 3.415069 10 H 3.884523 3.400680 2.158594 1.088828 2.158493 11 H 3.402364 3.880674 3.412547 2.158169 1.089111 12 H 2.159335 3.420445 3.903301 3.415523 2.163637 13 H 2.160183 3.205665 4.432953 4.832852 4.217080 14 H 3.204253 2.162963 2.906190 4.211419 4.822868 15 S 2.689762 2.689496 4.053294 5.058230 5.058620 16 O 4.170100 3.837145 5.021935 6.193869 6.405223 17 O 3.493280 3.575891 4.829600 5.767703 5.719716 18 H 3.219527 2.169312 2.903503 4.215869 4.836579 19 H 2.153117 3.205162 4.424538 4.817530 4.199235 6 7 8 9 10 6 C 0.000000 7 C 2.547025 0.000000 8 C 3.751376 2.696051 0.000000 9 H 3.903456 4.609983 2.791196 0.000000 10 H 3.413146 5.364021 4.697264 2.490135 0.000000 11 H 2.158421 4.699443 5.362903 4.311592 2.482398 12 H 1.088126 2.795035 4.611381 4.991575 4.311851 13 H 2.907422 1.101670 3.450135 5.314416 5.904942 14 H 4.424941 3.452616 1.105427 2.899187 4.992672 15 S 4.055840 1.844142 1.842674 4.547249 6.081885 16 O 5.530459 3.438490 2.599054 5.233845 7.127332 17 O 4.713446 2.626765 2.839120 5.290850 6.760991 18 H 4.443182 3.466814 1.113080 2.881351 4.992373 19 H 2.891408 1.106639 3.466964 5.306287 5.887046 11 12 13 14 15 11 H 0.000000 12 H 2.489782 0.000000 13 H 4.997933 2.895634 0.000000 14 H 5.893168 5.305061 3.966619 0.000000 15 S 6.083040 4.551562 2.428483 2.434103 0.000000 16 O 7.452463 6.075960 4.119836 3.095498 1.773750 17 O 6.689587 5.102958 3.450854 3.698162 1.728820 18 H 5.908109 5.325901 4.358724 1.778538 2.448138 19 H 4.977441 2.876793 1.767382 4.362395 2.460198 16 17 18 19 16 O 0.000000 17 O 1.466939 0.000000 18 H 2.438040 2.802430 0.000000 19 H 3.685136 2.494662 4.001302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810327 0.726968 0.122748 2 6 0 0.722749 -0.681892 0.137497 3 6 0 1.867583 -1.461358 -0.035900 4 6 0 3.105254 -0.833021 -0.217537 5 6 0 3.194899 0.562947 -0.225485 6 6 0 2.048506 1.347930 -0.055858 7 6 0 -0.470652 1.451417 0.305347 8 6 0 -0.637834 -1.239096 0.348739 9 1 0 1.797921 -2.547411 -0.033605 10 1 0 4.002228 -1.434657 -0.355440 11 1 0 4.162490 1.042537 -0.366638 12 1 0 2.119579 2.433682 -0.066238 13 1 0 -0.465677 2.101219 1.194959 14 1 0 -0.702003 -1.857776 1.262570 15 16 0 -1.794741 0.185291 0.516478 16 8 0 -3.085938 -0.688958 -0.328915 17 8 0 -2.461530 0.417985 -1.061516 18 1 0 -0.967837 -1.884718 -0.495782 19 1 0 -0.696085 2.106870 -0.557330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5959107 0.6448330 0.5579901 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3722802427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002026 -0.000076 0.000780 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661977968506E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0019 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 0.000723358 -0.000386245 0.000541108 2 6 -0.000511754 0.000225591 0.000555929 3 6 -0.000283616 0.000183612 -0.000117240 4 6 0.000934591 -0.000560183 -0.000106119 5 6 -0.001046588 0.000116694 0.000362098 6 6 0.000295123 -0.000045812 -0.000364257 7 6 0.000046278 -0.000385583 -0.001112184 8 6 -0.001198920 -0.000943301 0.001544252 9 1 0.000059727 -0.000157200 0.000136814 10 1 -0.000048295 0.000147321 -0.000021530 11 1 0.000090668 0.000072924 -0.000088319 12 1 -0.000153114 -0.000156172 0.000081203 13 1 0.000237765 0.000649279 -0.000051727 14 1 -0.000286202 0.000577556 -0.000675190 15 16 0.000817992 -0.002090784 -0.000472739 16 8 0.000258510 0.000920747 -0.001758244 17 8 -0.000372346 0.001386256 0.000894920 18 1 -0.000028925 0.000158490 0.000229943 19 1 0.000465748 0.000286809 0.000421283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090784 RMS 0.000657764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001862421 RMS 0.000399536 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.16D-04 DEPred=-1.73D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 1.6422D+00 2.8865D-01 Trust test= 1.25D+00 RLast= 9.62D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01499 0.01627 0.01811 0.02085 0.02125 Eigenvalues --- 0.02133 0.02187 0.02220 0.02240 0.02564 Eigenvalues --- 0.04136 0.05228 0.06328 0.07326 0.07544 Eigenvalues --- 0.07881 0.08735 0.09750 0.10329 0.11596 Eigenvalues --- 0.13234 0.15909 0.16000 0.16000 0.16065 Eigenvalues --- 0.21667 0.22000 0.22625 0.24194 0.24695 Eigenvalues --- 0.29618 0.33654 0.33776 0.33804 0.33991 Eigenvalues --- 0.35380 0.37076 0.37213 0.37507 0.37648 Eigenvalues --- 0.38327 0.41928 0.44477 0.46260 0.46628 Eigenvalues --- 0.47670 0.56953 0.61670 1.08982 1.64072 Eigenvalues --- 1.76217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.56051484D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59887 -1.00707 0.40821 Iteration 1 RMS(Cart)= 0.00727353 RMS(Int)= 0.00006212 Iteration 2 RMS(Cart)= 0.00005273 RMS(Int)= 0.00002758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66764 0.00095 0.00159 0.00079 0.00234 2.66998 R2 2.63925 0.00014 0.00008 -0.00155 -0.00147 2.63778 R3 2.80233 0.00068 0.00060 0.00048 0.00107 2.80340 R4 2.63769 0.00014 0.00002 -0.00154 -0.00152 2.63617 R5 2.80692 0.00041 0.00033 -0.00011 0.00020 2.80711 R6 2.64537 0.00020 0.00240 -0.00114 0.00126 2.64663 R7 2.05657 -0.00008 -0.00032 -0.00064 -0.00096 2.05560 R8 2.64347 -0.00079 0.00025 -0.00368 -0.00342 2.64005 R9 2.05759 -0.00007 -0.00011 -0.00071 -0.00082 2.05677 R10 2.64507 0.00024 0.00245 -0.00108 0.00137 2.64644 R11 2.05812 -0.00007 -0.00015 -0.00072 -0.00087 2.05725 R12 2.05626 -0.00011 -0.00041 -0.00071 -0.00113 2.05513 R13 2.08186 0.00038 0.00057 0.00106 0.00163 2.08348 R14 3.48492 0.00010 -0.00404 0.00065 -0.00336 3.48156 R15 2.09125 -0.00034 0.00027 -0.00113 -0.00085 2.09039 R16 2.08896 0.00000 -0.00080 -0.00029 -0.00109 2.08787 R17 3.48215 0.00186 -0.00532 0.00313 -0.00217 3.47998 R18 2.10342 -0.00013 0.00037 -0.00088 -0.00050 2.10291 R19 3.35190 0.00146 0.00157 0.00113 0.00269 3.35459 R20 3.26700 -0.00118 -0.00054 -0.00051 -0.00105 3.26595 A1 2.09448 -0.00017 0.00065 -0.00032 0.00034 2.09481 A2 2.01826 -0.00001 -0.00105 0.00058 -0.00049 2.01777 A3 2.17045 0.00018 0.00039 -0.00026 0.00015 2.17060 A4 2.10035 -0.00016 0.00033 -0.00054 -0.00021 2.10014 A5 2.01828 -0.00003 -0.00147 0.00094 -0.00056 2.01773 A6 2.16455 0.00019 0.00114 -0.00039 0.00077 2.16532 A7 2.08360 -0.00002 -0.00066 0.00004 -0.00062 2.08298 A8 2.09963 0.00021 0.00157 0.00138 0.00295 2.10258 A9 2.09995 -0.00019 -0.00091 -0.00142 -0.00233 2.09762 A10 2.10055 0.00019 0.00029 0.00046 0.00075 2.10130 A11 2.09066 -0.00024 -0.00111 -0.00126 -0.00237 2.08829 A12 2.09197 0.00004 0.00081 0.00080 0.00162 2.09359 A13 2.10190 0.00020 0.00022 0.00044 0.00066 2.10255 A14 2.09106 0.00003 0.00082 0.00077 0.00160 2.09266 A15 2.09023 -0.00023 -0.00104 -0.00122 -0.00226 2.08797 A16 2.08547 -0.00003 -0.00082 -0.00007 -0.00090 2.08457 A17 2.09760 0.00022 0.00174 0.00145 0.00320 2.10080 A18 2.10011 -0.00019 -0.00092 -0.00139 -0.00230 2.09781 A19 1.96457 0.00001 -0.00132 0.00105 -0.00029 1.96428 A20 1.87435 0.00023 0.00048 -0.00082 -0.00034 1.87401 A21 1.94908 0.00027 -0.00041 0.00321 0.00278 1.95186 A22 1.89205 -0.00038 -0.00108 -0.00566 -0.00674 1.88531 A23 1.85570 -0.00011 -0.00057 -0.00121 -0.00175 1.85395 A24 1.92798 -0.00003 0.00295 0.00329 0.00622 1.93419 A25 1.96134 0.00042 0.00174 0.00431 0.00607 1.96741 A26 1.87347 -0.00014 0.00112 -0.00147 -0.00033 1.87314 A27 1.96195 0.00017 -0.00194 0.00178 -0.00016 1.96179 A28 1.89751 -0.00025 0.00188 -0.00374 -0.00187 1.89563 A29 1.86020 -0.00026 -0.00165 -0.00228 -0.00393 1.85627 A30 1.90847 0.00005 -0.00113 0.00122 0.00007 1.90854 A31 1.64036 -0.00005 0.00100 0.00082 0.00177 1.64213 A32 2.50899 -0.00006 0.00754 0.00177 0.00918 2.51817 A33 1.65090 0.00077 0.00555 0.00388 0.00943 1.66033 A34 1.60345 0.00065 0.00609 0.00474 0.01064 1.61409 A35 1.83704 0.00027 -0.00235 0.00752 0.00516 1.84219 A36 0.86393 -0.00089 0.00041 -0.00228 -0.00183 0.86210 D1 -0.00851 0.00002 0.00109 0.00293 0.00402 -0.00448 D2 3.13038 -0.00002 0.00187 0.00621 0.00807 3.13845 D3 3.13304 0.00010 0.00340 0.00129 0.00469 3.13773 D4 -0.01126 0.00005 0.00418 0.00456 0.00874 -0.00252 D5 0.00517 0.00000 -0.00080 -0.00277 -0.00357 0.00160 D6 -3.14001 -0.00001 -0.00073 -0.00256 -0.00329 3.13988 D7 -3.13637 -0.00008 -0.00333 -0.00097 -0.00430 -3.14067 D8 0.00163 -0.00009 -0.00327 -0.00076 -0.00402 -0.00239 D9 2.09193 -0.00045 -0.00709 -0.01097 -0.01806 2.07387 D10 0.01083 -0.00013 -0.00529 -0.00407 -0.00937 0.00146 D11 -2.10535 -0.00040 -0.00899 -0.00955 -0.01855 -2.12390 D12 -1.04971 -0.00037 -0.00467 -0.01270 -0.01736 -1.06707 D13 -3.13081 -0.00006 -0.00286 -0.00580 -0.00867 -3.13948 D14 1.03620 -0.00032 -0.00656 -0.01128 -0.01785 1.01835 D15 0.00592 -0.00003 -0.00062 -0.00099 -0.00160 0.00432 D16 -3.13170 -0.00005 -0.00020 -0.00128 -0.00148 -3.13318 D17 -3.13272 0.00002 -0.00145 -0.00455 -0.00600 -3.13873 D18 0.01284 0.00000 -0.00104 -0.00485 -0.00588 0.00695 D19 -2.07957 0.00021 -0.00493 0.00035 -0.00459 -2.08416 D20 0.00578 0.00006 -0.00086 -0.00267 -0.00352 0.00226 D21 2.10504 0.00013 -0.00269 -0.00106 -0.00374 2.10130 D22 1.05920 0.00016 -0.00412 0.00376 -0.00038 1.05882 D23 -3.13863 0.00001 -0.00005 0.00074 0.00069 -3.13794 D24 -1.03938 0.00008 -0.00188 0.00235 0.00047 -1.03890 D25 -0.00011 0.00002 -0.00015 -0.00109 -0.00124 -0.00135 D26 -3.13941 -0.00001 0.00020 -0.00090 -0.00070 -3.14012 D27 3.13751 0.00004 -0.00056 -0.00078 -0.00134 3.13617 D28 -0.00179 0.00001 -0.00021 -0.00060 -0.00081 -0.00260 D29 -0.00319 0.00001 0.00045 0.00123 0.00168 -0.00151 D30 3.14066 -0.00001 0.00026 0.00115 0.00140 -3.14112 D31 3.13611 0.00004 0.00009 0.00104 0.00114 3.13725 D32 -0.00323 0.00002 -0.00009 0.00096 0.00086 -0.00236 D33 0.00062 -0.00002 0.00004 0.00071 0.00075 0.00137 D34 -3.13738 -0.00001 -0.00003 0.00049 0.00046 -3.13691 D35 3.13996 -0.00001 0.00022 0.00080 0.00102 3.14098 D36 0.00197 0.00001 0.00015 0.00058 0.00074 0.00270 D37 -0.00612 0.00014 0.00395 0.00206 0.00603 -0.00009 D38 -1.72789 -0.00090 -0.00982 -0.00771 -0.01757 -1.74547 D39 -1.85051 -0.00020 0.00570 -0.00597 -0.00028 -1.85079 D40 -2.13314 0.00022 0.00587 0.00454 0.01043 -2.12271 D41 2.42828 -0.00082 -0.00790 -0.00523 -0.01318 2.41510 D42 2.30567 -0.00012 0.00762 -0.00349 0.00412 2.30978 D43 2.12326 0.00059 0.00552 0.00745 0.01301 2.13627 D44 0.40149 -0.00045 -0.00825 -0.00232 -0.01059 0.39089 D45 0.27888 0.00025 0.00726 -0.00058 0.00670 0.28557 D46 0.00055 -0.00012 -0.00189 0.00021 -0.00171 -0.00116 D47 2.51747 -0.00007 0.00683 0.00291 0.00977 2.52724 D48 1.67367 0.00070 0.00391 0.00521 0.00914 1.68281 D49 2.12630 0.00016 0.00199 0.00237 0.00432 2.13063 D50 -1.63996 0.00021 0.01072 0.00507 0.01580 -1.62416 D51 -2.48377 0.00098 0.00780 0.00737 0.01517 -2.46859 D52 -2.13234 -0.00027 0.00044 -0.00177 -0.00136 -2.13370 D53 0.38458 -0.00022 0.00917 0.00093 0.01012 0.39470 D54 -0.45923 0.00055 0.00625 0.00324 0.00949 -0.44973 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.027938 0.001800 NO RMS Displacement 0.007277 0.001200 NO Predicted change in Energy=-5.916872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249458 -0.861270 -0.364601 2 6 0 -4.567446 -0.428117 -0.097105 3 6 0 -5.419053 -1.206108 0.687451 4 6 0 -4.953003 -2.418321 1.211698 5 6 0 -3.648918 -2.846339 0.951077 6 6 0 -2.791408 -2.070451 0.161207 7 6 0 -2.436885 0.043988 -1.213710 8 6 0 -4.950534 0.873638 -0.701480 9 1 0 -6.436704 -0.878574 0.888369 10 1 0 -5.613679 -3.029902 1.823318 11 1 0 -3.295152 -3.790218 1.362302 12 1 0 -1.778509 -2.409976 -0.042458 13 1 0 -1.538499 0.417063 -0.694778 14 1 0 -5.230350 1.629278 0.054436 15 16 0 -3.491992 1.492976 -1.639718 16 8 0 -4.512247 2.211347 -2.902362 17 8 0 -3.757970 1.013878 -3.278809 18 1 0 -5.820059 0.782095 -1.389885 19 1 0 -2.077114 -0.462987 -2.128692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412894 0.000000 3 C 2.435748 1.395003 0.000000 4 C 2.794851 2.412992 1.400535 0.000000 5 C 2.414762 2.791088 2.427598 1.397053 0.000000 6 C 1.395851 2.432754 2.815765 2.428381 1.400436 7 C 1.483493 2.451322 3.751063 4.275092 3.809109 8 C 2.452969 1.485461 2.544403 3.807526 4.273567 9 H 3.424730 2.160601 1.087778 2.162575 3.412884 10 H 3.883233 3.398811 2.157382 1.088395 2.157495 11 H 3.400443 3.879732 3.412331 2.157139 1.088652 12 H 2.160083 3.421830 3.903284 3.413266 2.162395 13 H 2.161141 3.200947 4.427634 4.830413 4.220486 14 H 3.209728 2.166860 2.911311 4.218914 4.830738 15 S 2.688349 2.688281 4.051461 5.056023 5.056332 16 O 4.180412 3.852179 5.038656 6.209152 6.416737 17 O 3.502481 3.585784 4.839293 5.776915 5.727574 18 H 3.218672 2.169086 2.903289 4.214580 4.833166 19 H 2.155234 3.214081 4.432995 4.822061 4.199513 6 7 8 9 10 6 C 0.000000 7 C 2.546946 0.000000 8 C 3.751495 2.696133 0.000000 9 H 3.903526 4.611768 2.794024 0.000000 10 H 3.412971 5.363241 4.695955 2.485903 0.000000 11 H 2.157309 4.698254 5.361999 4.309481 2.483180 12 H 1.087530 2.797719 4.612828 4.991033 4.309751 13 H 2.913798 1.102530 3.442454 5.308243 5.901649 14 H 4.432587 3.453228 1.104851 2.905178 4.998384 15 S 4.053660 1.842363 1.841525 4.548275 6.078700 16 O 5.539001 3.443272 2.612554 5.255548 7.142541 17 O 4.720280 2.636397 2.843327 5.303053 6.769603 18 H 4.440229 3.467233 1.112814 2.885917 4.989849 19 H 2.887524 1.106188 3.475636 5.318025 5.891921 11 12 13 14 15 11 H 0.000000 12 H 2.485683 0.000000 13 H 5.001861 2.911233 0.000000 14 H 5.901392 5.314148 3.957341 0.000000 15 S 6.079721 4.551956 2.422114 2.431178 0.000000 16 O 7.462402 6.083502 4.115345 3.097923 1.775175 17 O 6.695779 5.110286 3.458245 3.695558 1.728265 18 H 5.903875 5.323440 4.352951 1.775258 2.446970 19 H 4.974044 2.869199 1.766551 4.368812 2.463081 16 17 18 19 16 O 0.000000 17 O 1.464438 0.000000 18 H 2.457787 2.806060 0.000000 19 H 3.698716 2.515786 4.013192 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812391 0.726707 0.123994 2 6 0 0.725987 -0.683466 0.138660 3 6 0 1.871093 -1.461216 -0.034171 4 6 0 3.108072 -0.830425 -0.217159 5 6 0 3.195748 0.563830 -0.228370 6 6 0 2.048498 1.348848 -0.058711 7 6 0 -0.469252 1.449654 0.312373 8 6 0 -0.635413 -1.241168 0.343966 9 1 0 1.806022 -2.547041 -0.031074 10 1 0 4.004465 -1.432421 -0.353846 11 1 0 4.161354 1.045734 -0.371676 12 1 0 2.121195 2.433858 -0.072537 13 1 0 -0.467476 2.085540 1.213050 14 1 0 -0.708715 -1.864235 1.253423 15 16 0 -1.791514 0.182350 0.512031 16 8 0 -3.098372 -0.680972 -0.323459 17 8 0 -2.469165 0.417007 -1.060426 18 1 0 -0.962663 -1.883911 -0.503467 19 1 0 -0.692419 2.120016 -0.538782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6012444 0.6433678 0.5569005 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2569081993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000761 -0.000274 -0.000029 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.661091912716E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0019 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 0.000699603 0.000088267 0.000229572 2 6 -0.000114842 0.000391898 0.000254615 3 6 -0.000109609 0.000019126 -0.000075048 4 6 -0.000025596 -0.000200982 0.000057100 5 6 -0.000051912 -0.000122121 0.000112963 6 6 -0.000060324 -0.000042443 -0.000116736 7 6 -0.000032514 -0.000759089 -0.000801916 8 6 -0.001514996 -0.001023506 0.000546492 9 1 -0.000135951 0.000106634 0.000049711 10 1 -0.000150343 -0.000113903 0.000165084 11 1 0.000089133 -0.000229969 0.000075600 12 1 0.000159613 -0.000016690 -0.000072132 13 1 0.000146276 0.000299477 -0.000037958 14 1 -0.000197320 0.000474545 -0.000161587 15 16 0.001694865 -0.000401903 -0.000730327 16 8 -0.000662694 0.001383424 -0.000694640 17 8 0.000317414 -0.000185485 0.000724733 18 1 -0.000231977 -0.000011018 0.000146547 19 1 0.000181176 0.000343739 0.000327926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694865 RMS 0.000491111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828673 RMS 0.000306890 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -8.86D-05 DEPred=-5.92D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 1.6422D+00 1.9564D-01 Trust test= 1.50D+00 RLast= 6.52D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01174 0.01567 0.01778 0.02086 0.02124 Eigenvalues --- 0.02133 0.02187 0.02211 0.02239 0.02428 Eigenvalues --- 0.03941 0.04948 0.06053 0.07513 0.07665 Eigenvalues --- 0.07924 0.08713 0.09371 0.10296 0.11581 Eigenvalues --- 0.13626 0.15950 0.16000 0.16000 0.16190 Eigenvalues --- 0.21555 0.22000 0.22723 0.24202 0.24759 Eigenvalues --- 0.29756 0.33654 0.33796 0.33805 0.34391 Eigenvalues --- 0.35427 0.37059 0.37233 0.37492 0.37642 Eigenvalues --- 0.38712 0.41932 0.44701 0.45034 0.47095 Eigenvalues --- 0.47671 0.57836 0.65112 1.07757 1.64044 Eigenvalues --- 1.73796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.60636243D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31944 0.02902 -0.88438 0.53592 Iteration 1 RMS(Cart)= 0.00508492 RMS(Int)= 0.00003283 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00002132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66998 0.00074 0.00232 -0.00052 0.00178 2.67177 R2 2.63778 0.00028 0.00019 -0.00056 -0.00037 2.63740 R3 2.80340 0.00033 0.00069 -0.00057 0.00013 2.80352 R4 2.63617 0.00032 0.00020 -0.00049 -0.00028 2.63589 R5 2.80711 0.00028 0.00033 -0.00033 -0.00001 2.80710 R6 2.64663 0.00042 0.00194 -0.00070 0.00125 2.64787 R7 2.05560 0.00017 -0.00021 0.00029 0.00008 2.05568 R8 2.64005 0.00027 -0.00041 -0.00046 -0.00086 2.63919 R9 2.05677 0.00025 0.00012 0.00021 0.00034 2.05711 R10 2.64644 0.00043 0.00201 -0.00074 0.00127 2.64771 R11 2.05725 0.00026 0.00010 0.00025 0.00035 2.05761 R12 2.05513 0.00017 -0.00032 0.00035 0.00003 2.05516 R13 2.08348 0.00020 0.00079 0.00030 0.00109 2.08457 R14 3.48156 0.00021 -0.00049 0.00034 -0.00014 3.48142 R15 2.09039 -0.00037 -0.00078 -0.00091 -0.00169 2.08870 R16 2.08787 0.00026 -0.00053 0.00071 0.00017 2.08804 R17 3.47998 0.00183 0.00084 0.00069 0.00154 3.48152 R18 2.10291 0.00009 -0.00039 0.00008 -0.00031 2.10260 R19 3.35459 0.00143 0.00137 0.00242 0.00380 3.35839 R20 3.26595 -0.00068 -0.00030 0.00102 0.00072 3.26667 A1 2.09481 -0.00014 0.00018 -0.00040 -0.00022 2.09460 A2 2.01777 0.00009 -0.00015 0.00019 0.00004 2.01781 A3 2.17060 0.00006 -0.00006 0.00022 0.00017 2.17077 A4 2.10014 -0.00006 -0.00011 -0.00014 -0.00025 2.09989 A5 2.01773 0.00013 -0.00006 0.00080 0.00072 2.01845 A6 2.16532 -0.00007 0.00017 -0.00067 -0.00049 2.16483 A7 2.08298 0.00011 -0.00019 0.00044 0.00024 2.08322 A8 2.10258 -0.00009 0.00124 -0.00066 0.00058 2.10316 A9 2.09762 -0.00001 -0.00105 0.00022 -0.00082 2.09680 A10 2.10130 -0.00004 0.00025 -0.00027 -0.00002 2.10128 A11 2.08829 0.00000 -0.00116 0.00028 -0.00088 2.08742 A12 2.09359 0.00003 0.00090 0.00000 0.00090 2.09449 A13 2.10255 -0.00001 0.00022 -0.00020 0.00001 2.10256 A14 2.09266 0.00002 0.00088 -0.00002 0.00085 2.09351 A15 2.08797 -0.00001 -0.00110 0.00023 -0.00087 2.08711 A16 2.08457 0.00015 -0.00034 0.00058 0.00023 2.08481 A17 2.10080 -0.00013 0.00138 -0.00086 0.00053 2.10132 A18 2.09781 -0.00002 -0.00104 0.00028 -0.00076 2.09705 A19 1.96428 0.00002 0.00048 -0.00033 0.00014 1.96442 A20 1.87401 0.00010 -0.00015 -0.00042 -0.00058 1.87343 A21 1.95186 0.00019 0.00210 0.00180 0.00388 1.95574 A22 1.88531 -0.00022 -0.00448 -0.00089 -0.00538 1.87993 A23 1.85395 -0.00007 -0.00106 -0.00063 -0.00163 1.85232 A24 1.93419 -0.00003 0.00295 0.00042 0.00335 1.93755 A25 1.96741 0.00024 0.00360 0.00045 0.00411 1.97152 A26 1.87314 -0.00034 -0.00043 -0.00092 -0.00134 1.87180 A27 1.96179 0.00012 0.00066 0.00035 0.00103 1.96282 A28 1.89563 -0.00012 -0.00236 -0.00048 -0.00283 1.89281 A29 1.85627 -0.00019 -0.00217 -0.00118 -0.00335 1.85292 A30 1.90854 0.00029 0.00048 0.00185 0.00231 1.91085 A31 1.64213 0.00003 0.00082 0.00036 0.00116 1.64329 A32 2.51817 0.00043 0.00422 0.00187 0.00604 2.52421 A33 1.66033 -0.00025 0.00346 0.00104 0.00444 1.66477 A34 1.61409 0.00003 0.00582 0.00079 0.00652 1.62061 A35 1.84219 -0.00001 0.00408 -0.00607 -0.00198 1.84021 A36 0.86210 0.00066 0.00030 0.00014 0.00034 0.86243 D1 -0.00448 0.00004 0.00256 0.00082 0.00339 -0.00110 D2 3.13845 0.00005 0.00509 0.00244 0.00753 -3.13721 D3 3.13773 0.00002 0.00199 -0.00028 0.00172 3.13945 D4 -0.00252 0.00004 0.00452 0.00134 0.00586 0.00333 D5 0.00160 -0.00002 -0.00239 -0.00055 -0.00295 -0.00134 D6 3.13988 -0.00002 -0.00228 -0.00051 -0.00279 3.13709 D7 -3.14067 0.00000 -0.00179 0.00066 -0.00112 3.14140 D8 -0.00239 -0.00001 -0.00168 0.00070 -0.00097 -0.00336 D9 2.07387 -0.00015 -0.01012 -0.00056 -0.01067 2.06321 D10 0.00146 0.00005 -0.00476 0.00101 -0.00376 -0.00230 D11 -2.12390 -0.00009 -0.00959 -0.00033 -0.00994 -2.13384 D12 -1.06707 -0.00016 -0.01071 -0.00172 -0.01242 -1.07948 D13 -3.13948 0.00003 -0.00536 -0.00015 -0.00551 3.13819 D14 1.01835 -0.00011 -0.01018 -0.00149 -0.01169 1.00666 D15 0.00432 -0.00003 -0.00098 -0.00041 -0.00139 0.00293 D16 -3.13318 -0.00003 -0.00084 -0.00074 -0.00157 -3.13476 D17 -3.13873 -0.00004 -0.00372 -0.00217 -0.00589 3.13857 D18 0.00695 -0.00005 -0.00358 -0.00250 -0.00607 0.00088 D19 -2.08416 0.00011 -0.00088 -0.00205 -0.00294 -2.08710 D20 0.00226 -0.00011 -0.00191 -0.00298 -0.00488 -0.00261 D21 2.10130 0.00010 -0.00120 -0.00109 -0.00228 2.09902 D22 1.05882 0.00013 0.00175 -0.00036 0.00137 1.06020 D23 -3.13794 -0.00009 0.00072 -0.00130 -0.00057 -3.13850 D24 -1.03890 0.00011 0.00143 0.00059 0.00203 -1.03687 D25 -0.00135 0.00000 -0.00075 -0.00026 -0.00101 -0.00236 D26 -3.14012 -0.00001 -0.00045 -0.00040 -0.00086 -3.14097 D27 3.13617 0.00001 -0.00088 0.00006 -0.00082 3.13535 D28 -0.00260 0.00000 -0.00058 -0.00008 -0.00067 -0.00327 D29 -0.00151 0.00001 0.00091 0.00053 0.00144 -0.00007 D30 -3.14112 0.00001 0.00096 0.00060 0.00155 -3.13957 D31 3.13725 0.00002 0.00061 0.00067 0.00128 3.13853 D32 -0.00236 0.00002 0.00065 0.00074 0.00140 -0.00096 D33 0.00137 0.00000 0.00067 -0.00012 0.00056 0.00193 D34 -3.13691 0.00000 0.00056 -0.00016 0.00040 -3.13651 D35 3.14098 0.00000 0.00063 -0.00018 0.00045 3.14143 D36 0.00270 0.00000 0.00052 -0.00023 0.00029 0.00299 D37 -0.00009 -0.00010 0.00301 -0.00231 0.00071 0.00062 D38 -1.74547 -0.00032 -0.00957 -0.00480 -0.01438 -1.75985 D39 -1.85079 -0.00007 -0.00154 0.00366 0.00212 -1.84866 D40 -2.12271 -0.00005 0.00509 -0.00117 0.00392 -2.11879 D41 2.41510 -0.00027 -0.00749 -0.00365 -0.01117 2.40393 D42 2.30978 -0.00002 0.00054 0.00481 0.00533 2.31511 D43 2.13627 0.00018 0.00727 -0.00012 0.00718 2.14345 D44 0.39089 -0.00004 -0.00531 -0.00260 -0.00791 0.38298 D45 0.28557 0.00021 0.00272 0.00586 0.00859 0.29417 D46 -0.00116 0.00012 -0.00078 0.00297 0.00219 0.00103 D47 2.52724 0.00057 0.00466 0.00509 0.00981 2.53706 D48 1.68281 -0.00014 0.00341 0.00353 0.00695 1.68976 D49 2.13063 0.00014 0.00206 0.00269 0.00470 2.13532 D50 -1.62416 0.00059 0.00749 0.00481 0.01232 -1.61184 D51 -2.46859 -0.00011 0.00624 0.00325 0.00945 -2.45914 D52 -2.13370 0.00000 -0.00160 0.00202 0.00040 -2.13330 D53 0.39470 0.00045 0.00384 0.00414 0.00802 0.40272 D54 -0.44973 -0.00025 0.00259 0.00258 0.00516 -0.44457 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.020047 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy=-2.389711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248782 -0.861992 -0.363917 2 6 0 -4.567096 -0.427753 -0.094802 3 6 0 -5.417751 -1.205053 0.691206 4 6 0 -4.951953 -2.418592 1.214369 5 6 0 -3.649763 -2.848601 0.950025 6 6 0 -2.792321 -2.072940 0.158673 7 6 0 -2.436012 0.043503 -1.212700 8 6 0 -4.953078 0.871132 -0.703481 9 1 0 -6.434697 -0.876932 0.894943 10 1 0 -5.612698 -3.028591 1.827812 11 1 0 -3.295920 -3.793773 1.358698 12 1 0 -1.780828 -2.414996 -0.047817 13 1 0 -1.542108 0.424053 -0.690237 14 1 0 -5.235048 1.631812 0.046692 15 16 0 -3.493093 1.490208 -1.641245 16 8 0 -4.504276 2.221955 -2.906330 17 8 0 -3.763441 1.013573 -3.280742 18 1 0 -5.822866 0.776687 -1.390895 19 1 0 -2.067247 -0.461704 -2.123990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413837 0.000000 3 C 2.436267 1.394854 0.000000 4 C 2.795493 2.413604 1.401194 0.000000 5 C 2.415335 2.791714 2.427760 1.396598 0.000000 6 C 1.395654 2.433252 2.815973 2.428576 1.401105 7 C 1.483560 2.452202 3.751602 4.275809 3.809834 8 C 2.454312 1.485455 2.543937 3.807944 4.274240 9 H 3.425639 2.160854 1.087820 2.162702 3.412678 10 H 3.884060 3.399130 2.157584 1.088574 2.157781 11 H 3.400730 3.880546 3.413090 2.157406 1.088839 12 H 2.160238 3.422663 3.903501 3.413087 2.162549 13 H 2.161744 3.198542 4.425266 4.830653 4.224090 14 H 3.214484 2.169790 2.914889 4.224853 4.837689 15 S 2.687768 2.687665 4.050810 5.055841 5.056134 16 O 4.189375 3.863883 5.051840 6.222159 6.427457 17 O 3.505779 3.587965 4.841014 5.779131 5.729634 18 H 3.219606 2.169676 2.902853 4.213751 4.831666 19 H 2.157340 3.219938 4.438894 4.826551 4.201334 6 7 8 9 10 6 C 0.000000 7 C 2.546949 0.000000 8 C 3.752298 2.698128 0.000000 9 H 3.903772 4.612899 2.793900 0.000000 10 H 3.413769 5.364122 4.695783 2.485069 0.000000 11 H 2.157531 4.698534 5.362844 4.309867 2.484559 12 H 1.087546 2.798291 4.614293 4.991285 4.310186 13 H 2.918673 1.103109 3.440171 5.304977 5.901782 14 H 4.438991 3.455922 1.104944 2.907315 5.003435 15 S 4.053000 1.842288 1.842339 4.548476 6.078373 16 O 5.547176 3.448442 2.622726 5.270607 7.156042 17 O 4.722204 2.641950 2.842147 5.305277 6.771718 18 H 4.439115 3.469884 1.112649 2.886840 4.988425 19 H 2.886584 1.105293 3.481713 5.325504 5.897107 11 12 13 14 15 11 H 0.000000 12 H 2.484917 0.000000 13 H 5.006401 2.920598 0.000000 14 H 5.909192 5.321392 3.954688 0.000000 15 S 6.079391 4.552085 2.418149 2.429731 0.000000 16 O 7.472588 6.090121 4.113145 3.098813 1.777185 17 O 6.697280 5.112499 3.463029 3.690483 1.728646 18 H 5.902103 5.322477 4.352030 1.772971 2.449414 19 H 4.974077 2.864940 1.765215 4.373744 2.464962 16 17 18 19 16 O 0.000000 17 O 1.466018 0.000000 18 H 2.474677 2.805151 0.000000 19 H 3.708530 2.528160 4.021905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813643 0.727041 0.125514 2 6 0 0.727398 -0.684088 0.140068 3 6 0 1.872800 -1.461277 -0.032122 4 6 0 3.110117 -0.829972 -0.216097 5 6 0 3.197084 0.563845 -0.230035 6 6 0 2.049118 1.349028 -0.060458 7 6 0 -0.467922 1.449864 0.315434 8 6 0 -0.634441 -1.243018 0.338985 9 1 0 1.809004 -2.547216 -0.027791 10 1 0 4.006435 -1.432710 -0.351426 11 1 0 4.162035 1.046855 -0.375435 12 1 0 2.122054 2.434001 -0.076915 13 1 0 -0.469183 2.077662 1.222472 14 1 0 -0.715099 -1.869304 1.245716 15 16 0 -1.790017 0.181660 0.509719 16 8 0 -3.109280 -0.674830 -0.317539 17 8 0 -2.469744 0.413758 -1.062642 18 1 0 -0.958959 -1.884363 -0.510340 19 1 0 -0.690604 2.128540 -0.528062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6031490 0.6422953 0.5561049 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1345839473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 -0.000078 0.000097 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660796327562E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0019 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 0.000289056 0.000083239 0.000085694 2 6 0.000072375 0.000162047 0.000117534 3 6 0.000120283 -0.000172763 0.000021421 4 6 -0.000231196 0.000119490 -0.000002999 5 6 0.000252230 0.000001016 -0.000088253 6 6 -0.000291012 -0.000059767 0.000119729 7 6 -0.000151015 -0.000279516 -0.000413007 8 6 -0.001189637 -0.000530804 0.000193363 9 1 -0.000099139 0.000117347 -0.000002186 10 1 -0.000057043 -0.000099939 0.000094767 11 1 0.000014031 -0.000144101 0.000059477 12 1 0.000152047 0.000037259 -0.000067565 13 1 0.000102683 0.000028666 0.000014118 14 1 -0.000131578 0.000221036 0.000066560 15 16 0.001208270 -0.000036364 -0.001588263 16 8 0.000053900 -0.000089076 -0.000115495 17 8 -0.000022493 0.000632406 0.001383654 18 1 -0.000091253 -0.000139255 0.000015473 19 1 -0.000000509 0.000149079 0.000105979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588263 RMS 0.000397392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483150 RMS 0.000208550 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.96D-05 DEPred=-2.39D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 1.6422D+00 1.3803D-01 Trust test= 1.24D+00 RLast= 4.60D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01092 0.01549 0.01783 0.02086 0.02124 Eigenvalues --- 0.02133 0.02187 0.02205 0.02237 0.02521 Eigenvalues --- 0.04061 0.04758 0.06183 0.07438 0.07704 Eigenvalues --- 0.07938 0.08683 0.09222 0.10245 0.11607 Eigenvalues --- 0.13370 0.15974 0.16000 0.16000 0.16230 Eigenvalues --- 0.21537 0.22001 0.22714 0.24156 0.24699 Eigenvalues --- 0.29560 0.33654 0.33801 0.33812 0.34208 Eigenvalues --- 0.35395 0.36859 0.37175 0.37332 0.37603 Eigenvalues --- 0.38679 0.41930 0.43646 0.45027 0.47457 Eigenvalues --- 0.47673 0.55509 0.59772 1.06717 1.67111 Eigenvalues --- 1.71508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.40434923D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18191 -0.08993 -0.16729 0.06560 0.00970 Iteration 1 RMS(Cart)= 0.00175346 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67177 0.00021 0.00047 0.00025 0.00073 2.67250 R2 2.63740 0.00008 -0.00009 0.00003 -0.00006 2.63735 R3 2.80352 0.00013 0.00005 0.00013 0.00018 2.80370 R4 2.63589 0.00011 -0.00005 0.00010 0.00005 2.63594 R5 2.80710 0.00009 -0.00001 0.00025 0.00024 2.80735 R6 2.64787 0.00004 0.00007 0.00025 0.00032 2.64819 R7 2.05568 0.00013 0.00002 0.00031 0.00033 2.05602 R8 2.63919 0.00025 -0.00039 0.00052 0.00013 2.63932 R9 2.05711 0.00014 0.00009 0.00031 0.00040 2.05751 R10 2.64771 0.00004 0.00008 0.00022 0.00030 2.64801 R11 2.05761 0.00015 0.00010 0.00033 0.00042 2.05803 R12 2.05516 0.00014 0.00001 0.00036 0.00037 2.05553 R13 2.08457 0.00010 0.00027 0.00035 0.00061 2.08519 R14 3.48142 0.00001 0.00077 -0.00063 0.00014 3.48156 R15 2.08870 -0.00016 -0.00056 -0.00023 -0.00079 2.08792 R16 2.08804 0.00023 0.00009 0.00051 0.00060 2.08864 R17 3.48152 0.00127 0.00170 0.00041 0.00210 3.48362 R18 2.10260 0.00007 -0.00024 0.00021 -0.00004 2.10257 R19 3.35839 0.00001 0.00066 -0.00003 0.00064 3.35903 R20 3.26667 -0.00148 0.00017 -0.00107 -0.00090 3.26577 A1 2.09460 -0.00010 -0.00015 -0.00018 -0.00033 2.09427 A2 2.01781 0.00011 0.00022 -0.00017 0.00006 2.01787 A3 2.17077 -0.00001 -0.00007 0.00034 0.00027 2.17104 A4 2.09989 -0.00001 -0.00015 -0.00004 -0.00020 2.09969 A5 2.01845 0.00010 0.00047 0.00008 0.00055 2.01899 A6 2.16483 -0.00009 -0.00031 -0.00004 -0.00036 2.16447 A7 2.08322 0.00009 0.00015 0.00028 0.00043 2.08365 A8 2.10316 -0.00013 0.00005 -0.00052 -0.00046 2.10270 A9 2.09680 0.00004 -0.00020 0.00024 0.00003 2.09683 A10 2.10128 -0.00006 0.00000 -0.00023 -0.00023 2.10105 A11 2.08742 0.00007 -0.00019 0.00026 0.00008 2.08749 A12 2.09449 -0.00001 0.00019 -0.00003 0.00016 2.09464 A13 2.10256 -0.00004 0.00001 -0.00019 -0.00018 2.10239 A14 2.09351 -0.00001 0.00018 -0.00004 0.00014 2.09365 A15 2.08711 0.00006 -0.00019 0.00022 0.00004 2.08714 A16 2.08481 0.00013 0.00015 0.00036 0.00051 2.08532 A17 2.10132 -0.00016 0.00004 -0.00061 -0.00058 2.10075 A18 2.09705 0.00003 -0.00019 0.00025 0.00007 2.09712 A19 1.96442 -0.00004 0.00044 -0.00093 -0.00049 1.96393 A20 1.87343 0.00008 -0.00026 0.00019 -0.00008 1.87334 A21 1.95574 0.00006 0.00131 0.00066 0.00197 1.95771 A22 1.87993 -0.00006 -0.00181 0.00007 -0.00174 1.87820 A23 1.85232 -0.00002 -0.00042 -0.00026 -0.00068 1.85163 A24 1.93755 -0.00003 0.00066 0.00024 0.00090 1.93845 A25 1.97152 0.00006 0.00122 -0.00025 0.00097 1.97249 A26 1.87180 -0.00025 -0.00061 -0.00026 -0.00088 1.87092 A27 1.96282 0.00005 0.00079 -0.00034 0.00046 1.96328 A28 1.89281 0.00001 -0.00151 0.00016 -0.00134 1.89147 A29 1.85292 -0.00006 -0.00075 -0.00020 -0.00096 1.85197 A30 1.91085 0.00020 0.00080 0.00096 0.00176 1.91261 A31 1.64329 -0.00004 0.00018 0.00015 0.00035 1.64363 A32 2.52421 -0.00013 0.00036 0.00047 0.00085 2.52506 A33 1.66477 0.00013 0.00041 0.00071 0.00109 1.66586 A34 1.62061 0.00002 0.00117 -0.00042 0.00079 1.62141 A35 1.84021 -0.00015 0.00119 -0.00087 0.00032 1.84053 A36 0.86243 -0.00027 -0.00003 -0.00027 -0.00036 0.86208 D1 -0.00110 0.00002 0.00098 0.00016 0.00115 0.00005 D2 -3.13721 0.00005 0.00217 0.00081 0.00298 -3.13423 D3 3.13945 -0.00002 0.00001 0.00011 0.00012 3.13957 D4 0.00333 0.00001 0.00120 0.00075 0.00196 0.00529 D5 -0.00134 -0.00001 -0.00092 0.00002 -0.00090 -0.00224 D6 3.13709 -0.00001 -0.00088 0.00015 -0.00074 3.13635 D7 3.14140 0.00002 0.00013 0.00008 0.00021 -3.14158 D8 -0.00336 0.00003 0.00017 0.00021 0.00038 -0.00298 D9 2.06321 0.00004 -0.00275 0.00048 -0.00228 2.06093 D10 -0.00230 0.00009 -0.00061 0.00080 0.00019 -0.00211 D11 -2.13384 0.00004 -0.00206 -0.00005 -0.00211 -2.13595 D12 -1.07948 0.00001 -0.00377 0.00042 -0.00335 -1.08283 D13 3.13819 0.00005 -0.00163 0.00074 -0.00088 3.13731 D14 1.00666 0.00000 -0.00308 -0.00010 -0.00318 1.00347 D15 0.00293 -0.00001 -0.00034 -0.00018 -0.00053 0.00240 D16 -3.13476 -0.00001 -0.00045 -0.00029 -0.00074 -3.13549 D17 3.13857 -0.00004 -0.00164 -0.00089 -0.00252 3.13605 D18 0.00088 -0.00004 -0.00174 -0.00099 -0.00273 -0.00185 D19 -2.08710 0.00000 0.00037 -0.00179 -0.00141 -2.08851 D20 -0.00261 -0.00011 -0.00116 -0.00191 -0.00307 -0.00568 D21 2.09902 0.00000 -0.00010 -0.00109 -0.00120 2.09782 D22 1.06020 0.00003 0.00161 -0.00111 0.00050 1.06070 D23 -3.13850 -0.00008 0.00008 -0.00124 -0.00116 -3.13966 D24 -1.03687 0.00003 0.00113 -0.00042 0.00071 -1.03616 D25 -0.00236 0.00000 -0.00033 0.00002 -0.00031 -0.00267 D26 -3.14097 0.00000 -0.00032 -0.00004 -0.00036 -3.14133 D27 3.13535 0.00000 -0.00023 0.00012 -0.00011 3.13524 D28 -0.00327 0.00000 -0.00021 0.00006 -0.00015 -0.00342 D29 -0.00007 0.00001 0.00038 0.00017 0.00055 0.00048 D30 -3.13957 0.00001 0.00045 0.00026 0.00071 -3.13886 D31 3.13853 0.00001 0.00036 0.00023 0.00060 3.13913 D32 -0.00096 0.00001 0.00043 0.00032 0.00076 -0.00021 D33 0.00193 0.00000 0.00025 -0.00019 0.00006 0.00199 D34 -3.13651 0.00000 0.00021 -0.00031 -0.00010 -3.13661 D35 3.14143 0.00000 0.00018 -0.00028 -0.00009 3.14133 D36 0.00299 -0.00001 0.00014 -0.00040 -0.00026 0.00273 D37 0.00062 -0.00013 -0.00006 -0.00161 -0.00168 -0.00106 D38 -1.75985 -0.00007 -0.00264 -0.00125 -0.00387 -1.76372 D39 -1.84866 0.00001 -0.00133 -0.00082 -0.00215 -1.85081 D40 -2.11879 -0.00009 0.00059 -0.00066 -0.00007 -2.11887 D41 2.40393 -0.00003 -0.00198 -0.00030 -0.00227 2.40166 D42 2.31511 0.00005 -0.00068 0.00013 -0.00055 2.31456 D43 2.14345 -0.00002 0.00179 -0.00051 0.00127 2.14471 D44 0.38298 0.00004 -0.00079 -0.00015 -0.00093 0.38206 D45 0.29417 0.00012 0.00052 0.00028 0.00079 0.29496 D46 0.00103 0.00013 0.00066 0.00198 0.00264 0.00367 D47 2.53706 0.00000 0.00132 0.00240 0.00374 2.54079 D48 1.68976 0.00024 0.00125 0.00267 0.00391 1.69367 D49 2.13532 0.00007 0.00090 0.00161 0.00252 2.13784 D50 -1.61184 -0.00007 0.00157 0.00203 0.00361 -1.60823 D51 -2.45914 0.00018 0.00149 0.00231 0.00379 -2.45535 D52 -2.13330 0.00011 -0.00040 0.00198 0.00159 -2.13171 D53 0.40272 -0.00003 0.00027 0.00240 0.00269 0.40541 D54 -0.44457 0.00022 0.00019 0.00267 0.00286 -0.44172 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.005744 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-4.919724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248515 -0.862271 -0.363709 2 6 0 -4.567007 -0.427668 -0.094026 3 6 0 -5.417177 -1.204791 0.692726 4 6 0 -4.951699 -2.418698 1.215771 5 6 0 -3.649952 -2.849451 0.950095 6 6 0 -2.792804 -2.073780 0.158152 7 6 0 -2.435886 0.042906 -1.213134 8 6 0 -4.954712 0.869911 -0.704707 9 1 0 -6.433886 -0.875860 0.897289 10 1 0 -5.612353 -3.028244 1.830135 11 1 0 -3.296185 -3.795245 1.357994 12 1 0 -1.781456 -2.416199 -0.049469 13 1 0 -1.542789 0.425076 -0.689792 14 1 0 -5.237844 1.632302 0.043754 15 16 0 -3.492925 1.489851 -1.641278 16 8 0 -4.501969 2.224877 -2.906644 17 8 0 -3.762313 1.016613 -3.281415 18 1 0 -5.824539 0.773859 -1.391818 19 1 0 -2.064969 -0.461192 -2.123661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414224 0.000000 3 C 2.436487 1.394880 0.000000 4 C 2.796079 2.414075 1.401363 0.000000 5 C 2.415806 2.792170 2.427804 1.396666 0.000000 6 C 1.395624 2.433327 2.815715 2.428653 1.401265 7 C 1.483656 2.452656 3.751953 4.276493 3.810413 8 C 2.455166 1.485583 2.543832 3.808306 4.274860 9 H 3.425914 2.160745 1.087997 2.163021 3.412937 10 H 3.884858 3.399727 2.157956 1.088786 2.158114 11 H 3.401304 3.881228 3.413450 2.157738 1.089063 12 H 2.160024 3.422797 3.903439 3.413397 2.162895 13 H 2.161735 3.198126 4.424784 4.831034 4.225151 14 H 3.216574 2.170825 2.915891 4.226831 4.840348 15 S 2.687824 2.687847 4.051101 5.056433 5.056621 16 O 4.191437 3.866658 5.055264 6.225701 6.430332 17 O 3.508162 3.590672 4.844276 5.782792 5.732779 18 H 3.220222 2.170096 2.902814 4.213525 4.831332 19 H 2.158491 3.221916 4.440978 4.828753 4.202848 6 7 8 9 10 6 C 0.000000 7 C 2.547189 0.000000 8 C 3.752825 2.699430 0.000000 9 H 3.903693 4.613244 2.793218 0.000000 10 H 3.414146 5.365016 4.696119 2.485533 0.000000 11 H 2.157882 4.699171 5.363686 4.310478 2.485125 12 H 1.087742 2.798140 4.614912 4.991403 4.310834 13 H 2.919902 1.103433 3.440832 5.304158 5.902272 14 H 4.441436 3.457878 1.105259 2.906874 5.005208 15 S 4.053096 1.842361 1.843451 4.548644 6.079135 16 O 5.549114 3.449300 2.624773 5.274162 7.159980 17 O 4.724521 2.642972 2.843020 5.308514 6.775800 18 H 4.438792 3.471195 1.112630 2.886675 4.988186 19 H 2.887361 1.104877 3.483660 5.327807 5.899679 11 12 13 14 15 11 H 0.000000 12 H 2.485382 0.000000 13 H 5.007887 2.922297 0.000000 14 H 5.912320 5.324065 3.955872 0.000000 15 S 6.080015 4.551946 2.417045 2.429891 0.000000 16 O 7.475488 6.091324 4.112233 3.097984 1.777521 17 O 6.700400 5.114046 3.463050 3.689582 1.728171 18 H 5.901758 5.322114 4.352916 1.772570 2.451794 19 H 4.975311 2.864386 1.764688 4.375791 2.465426 16 17 18 19 16 O 0.000000 17 O 1.465417 0.000000 18 H 2.479786 2.807540 0.000000 19 H 3.710390 2.530865 4.024340 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814000 0.727224 0.125809 2 6 0 0.728104 -0.684316 0.140185 3 6 0 1.873977 -1.460963 -0.031525 4 6 0 3.111415 -0.829520 -0.215493 5 6 0 3.197866 0.564390 -0.230254 6 6 0 2.049374 1.349130 -0.060866 7 6 0 -0.467871 1.449810 0.315315 8 6 0 -0.633851 -1.244434 0.335895 9 1 0 1.810278 -2.547083 -0.026606 10 1 0 4.008095 -1.432263 -0.350104 11 1 0 4.162719 1.047908 -0.376292 12 1 0 2.121672 2.434333 -0.077837 13 1 0 -0.469932 2.075759 1.224020 14 1 0 -0.716805 -1.872362 1.241667 15 16 0 -1.789681 0.181155 0.509289 16 8 0 -3.111528 -0.673896 -0.316052 17 8 0 -2.472392 0.414139 -1.061124 18 1 0 -0.956773 -1.885083 -0.514539 19 1 0 -0.691086 2.130461 -0.525900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6041957 0.6418575 0.5556881 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0873519738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 -0.000061 -0.000045 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660724755709E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0019 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 -0.000021499 0.000125372 -0.000023600 2 6 0.000175413 0.000082551 -0.000014665 3 6 0.000123854 -0.000166872 0.000067143 4 6 -0.000160624 0.000172409 -0.000033703 5 6 0.000209412 0.000060273 -0.000113559 6 6 -0.000208760 -0.000067946 0.000157983 7 6 -0.000162935 -0.000046131 -0.000087050 8 6 -0.000837230 -0.000348076 0.000213947 9 1 -0.000029269 0.000054784 -0.000014379 10 1 0.000016561 -0.000031005 0.000010038 11 1 -0.000025267 -0.000023150 0.000014440 12 1 0.000062280 0.000030632 -0.000028819 13 1 0.000055899 -0.000059992 -0.000008112 14 1 -0.000071316 0.000052846 0.000008421 15 16 0.000836729 -0.000086815 -0.001371466 16 8 -0.000108517 0.000114549 0.000078432 17 8 0.000133097 0.000268469 0.001157361 18 1 0.000084354 -0.000151451 -0.000029966 19 1 -0.000072184 0.000019553 0.000017554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371466 RMS 0.000305203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001192669 RMS 0.000147061 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -7.16D-06 DEPred=-4.92D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 1.6422D+00 4.5223D-02 Trust test= 1.45D+00 RLast= 1.51D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00912 0.01648 0.01775 0.02085 0.02124 Eigenvalues --- 0.02131 0.02180 0.02191 0.02232 0.02404 Eigenvalues --- 0.03681 0.04625 0.06225 0.06933 0.07573 Eigenvalues --- 0.07895 0.08898 0.09312 0.10207 0.11682 Eigenvalues --- 0.13124 0.15817 0.16000 0.16000 0.16037 Eigenvalues --- 0.21116 0.22000 0.22471 0.24062 0.24558 Eigenvalues --- 0.29851 0.33353 0.33655 0.33803 0.33881 Eigenvalues --- 0.35294 0.36458 0.37084 0.37409 0.37624 Eigenvalues --- 0.38246 0.41923 0.44516 0.46879 0.47100 Eigenvalues --- 0.47658 0.54574 0.63909 0.99589 1.57440 Eigenvalues --- 1.67081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.49557269D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84257 -0.70866 -0.28303 0.16927 -0.02016 Iteration 1 RMS(Cart)= 0.00242168 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67250 -0.00009 0.00053 -0.00035 0.00018 2.67268 R2 2.63735 -0.00001 0.00010 -0.00010 0.00000 2.63734 R3 2.80370 -0.00005 0.00003 -0.00020 -0.00017 2.80353 R4 2.63594 -0.00001 0.00020 -0.00012 0.00008 2.63602 R5 2.80735 -0.00010 0.00018 -0.00026 -0.00007 2.80727 R6 2.64819 -0.00015 0.00032 -0.00059 -0.00027 2.64792 R7 2.05602 0.00004 0.00041 -0.00001 0.00040 2.05642 R8 2.63932 0.00007 0.00049 -0.00035 0.00014 2.63946 R9 2.05751 0.00001 0.00048 -0.00021 0.00027 2.05778 R10 2.64801 -0.00015 0.00030 -0.00059 -0.00030 2.64771 R11 2.05803 0.00002 0.00051 -0.00019 0.00031 2.05834 R12 2.05553 0.00005 0.00046 0.00002 0.00048 2.05601 R13 2.08519 0.00002 0.00044 0.00020 0.00064 2.08583 R14 3.48156 -0.00010 0.00033 -0.00033 -0.00001 3.48155 R15 2.08792 -0.00005 -0.00072 -0.00012 -0.00084 2.08707 R16 2.08864 0.00006 0.00065 0.00003 0.00068 2.08931 R17 3.48362 0.00076 0.00191 0.00077 0.00267 3.48629 R18 2.10257 -0.00003 0.00004 -0.00025 -0.00021 2.10236 R19 3.35903 0.00005 0.00071 0.00018 0.00089 3.35992 R20 3.26577 -0.00119 -0.00054 -0.00098 -0.00152 3.26425 A1 2.09427 -0.00005 -0.00032 -0.00010 -0.00042 2.09384 A2 2.01787 0.00011 0.00007 0.00008 0.00015 2.01802 A3 2.17104 -0.00007 0.00026 0.00001 0.00027 2.17131 A4 2.09969 0.00001 -0.00015 -0.00005 -0.00020 2.09950 A5 2.01899 0.00007 0.00054 0.00015 0.00069 2.01968 A6 2.16447 -0.00007 -0.00041 -0.00010 -0.00051 2.16396 A7 2.08365 0.00003 0.00045 0.00003 0.00048 2.08413 A8 2.10270 -0.00007 -0.00067 -0.00007 -0.00074 2.10195 A9 2.09683 0.00003 0.00022 0.00004 0.00027 2.09710 A10 2.10105 -0.00003 -0.00029 0.00003 -0.00026 2.10078 A11 2.08749 0.00005 0.00025 0.00011 0.00036 2.08785 A12 2.09464 -0.00002 0.00004 -0.00014 -0.00010 2.09454 A13 2.10239 -0.00002 -0.00023 0.00003 -0.00020 2.10219 A14 2.09365 -0.00002 0.00003 -0.00013 -0.00011 2.09354 A15 2.08714 0.00004 0.00020 0.00010 0.00031 2.08745 A16 2.08532 0.00006 0.00055 0.00005 0.00060 2.08591 A17 2.10075 -0.00008 -0.00080 -0.00008 -0.00088 2.09987 A18 2.09712 0.00002 0.00026 0.00003 0.00029 2.09740 A19 1.96393 -0.00002 -0.00046 -0.00052 -0.00097 1.96296 A20 1.87334 0.00004 -0.00007 0.00009 0.00003 1.87337 A21 1.95771 -0.00002 0.00168 0.00029 0.00198 1.95969 A22 1.87820 0.00000 -0.00114 0.00011 -0.00103 1.87716 A23 1.85163 0.00000 -0.00054 -0.00021 -0.00076 1.85088 A24 1.93845 0.00000 0.00042 0.00023 0.00065 1.93910 A25 1.97249 0.00001 0.00049 0.00016 0.00065 1.97314 A26 1.87092 -0.00015 -0.00079 -0.00022 -0.00102 1.86990 A27 1.96328 0.00003 0.00040 0.00001 0.00040 1.96368 A28 1.89147 0.00003 -0.00103 0.00010 -0.00093 1.89054 A29 1.85197 0.00001 -0.00073 0.00025 -0.00047 1.85149 A30 1.91261 0.00007 0.00169 -0.00031 0.00138 1.91400 A31 1.64363 -0.00007 0.00023 -0.00012 0.00011 1.64375 A32 2.52506 0.00006 0.00056 0.00070 0.00127 2.52633 A33 1.66586 -0.00003 0.00042 0.00046 0.00089 1.66675 A34 1.62141 -0.00003 0.00021 -0.00021 0.00002 1.62143 A35 1.84053 -0.00013 -0.00102 -0.00130 -0.00232 1.83821 A36 0.86208 0.00009 0.00000 0.00018 0.00019 0.86227 D1 0.00005 0.00000 0.00083 -0.00006 0.00076 0.00081 D2 -3.13423 0.00002 0.00231 0.00009 0.00241 -3.13183 D3 3.13957 -0.00002 -0.00018 0.00042 0.00024 3.13981 D4 0.00529 0.00000 0.00130 0.00058 0.00188 0.00717 D5 -0.00224 -0.00001 -0.00061 0.00017 -0.00044 -0.00268 D6 3.13635 0.00000 -0.00049 0.00023 -0.00026 3.13609 D7 -3.14158 0.00002 0.00049 -0.00036 0.00013 -3.14144 D8 -0.00298 0.00003 0.00061 -0.00030 0.00032 -0.00266 D9 2.06093 0.00009 -0.00088 0.00094 0.00006 2.06099 D10 -0.00211 0.00008 0.00082 0.00105 0.00187 -0.00024 D11 -2.13595 0.00006 -0.00072 0.00052 -0.00020 -2.13615 D12 -1.08283 0.00006 -0.00194 0.00145 -0.00049 -1.08332 D13 3.13731 0.00005 -0.00024 0.00156 0.00132 3.13863 D14 1.00347 0.00004 -0.00178 0.00103 -0.00075 1.00272 D15 0.00240 0.00000 -0.00041 -0.00004 -0.00045 0.00195 D16 -3.13549 0.00000 -0.00061 -0.00011 -0.00072 -3.13621 D17 3.13605 -0.00002 -0.00202 -0.00021 -0.00223 3.13381 D18 -0.00185 -0.00002 -0.00222 -0.00028 -0.00250 -0.00435 D19 -2.08851 -0.00002 -0.00122 -0.00197 -0.00319 -2.09170 D20 -0.00568 -0.00007 -0.00273 -0.00190 -0.00463 -0.01031 D21 2.09782 -0.00006 -0.00092 -0.00242 -0.00334 2.09447 D22 1.06070 0.00000 0.00033 -0.00181 -0.00148 1.05921 D23 -3.13966 -0.00005 -0.00118 -0.00174 -0.00292 3.14060 D24 -1.03616 -0.00004 0.00063 -0.00226 -0.00163 -1.03779 D25 -0.00267 -0.00001 -0.00021 0.00003 -0.00017 -0.00284 D26 -3.14133 0.00000 -0.00029 0.00009 -0.00020 -3.14153 D27 3.13524 -0.00001 -0.00001 0.00010 0.00009 3.13533 D28 -0.00342 0.00000 -0.00010 0.00016 0.00006 -0.00336 D29 0.00048 0.00000 0.00042 0.00008 0.00050 0.00097 D30 -3.13886 0.00001 0.00059 0.00012 0.00071 -3.13815 D31 3.13913 0.00000 0.00050 0.00002 0.00052 3.13965 D32 -0.00021 0.00000 0.00067 0.00006 0.00073 0.00053 D33 0.00199 0.00001 0.00000 -0.00018 -0.00018 0.00181 D34 -3.13661 0.00000 -0.00012 -0.00024 -0.00037 -3.13698 D35 3.14133 0.00000 -0.00017 -0.00022 -0.00040 3.14094 D36 0.00273 0.00000 -0.00029 -0.00028 -0.00058 0.00216 D37 -0.00106 -0.00010 -0.00203 -0.00181 -0.00384 -0.00490 D38 -1.76372 0.00004 -0.00298 -0.00150 -0.00448 -1.76820 D39 -1.85081 0.00005 -0.00108 -0.00053 -0.00160 -1.85241 D40 -2.11887 -0.00010 -0.00082 -0.00131 -0.00212 -2.12099 D41 2.40166 0.00005 -0.00177 -0.00100 -0.00276 2.39890 D42 2.31456 0.00005 0.00013 -0.00002 0.00011 2.31468 D43 2.14471 -0.00010 0.00028 -0.00124 -0.00097 2.14375 D44 0.38206 0.00004 -0.00067 -0.00094 -0.00161 0.38045 D45 0.29496 0.00004 0.00123 0.00004 0.00127 0.29623 D46 0.00367 0.00010 0.00267 0.00209 0.00476 0.00843 D47 2.54079 0.00014 0.00335 0.00274 0.00608 2.54687 D48 1.69367 0.00003 0.00308 0.00239 0.00547 1.69913 D49 2.13784 0.00005 0.00219 0.00221 0.00441 2.14225 D50 -1.60823 0.00008 0.00287 0.00286 0.00573 -1.60249 D51 -2.45535 -0.00003 0.00260 0.00251 0.00512 -2.45023 D52 -2.13171 0.00011 0.00167 0.00240 0.00408 -2.12764 D53 0.40541 0.00015 0.00236 0.00305 0.00540 0.41081 D54 -0.44172 0.00004 0.00208 0.00270 0.00478 -0.43693 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.011592 0.001800 NO RMS Displacement 0.002422 0.001200 NO Predicted change in Energy=-4.845664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248398 -0.862817 -0.363955 2 6 0 -4.566834 -0.427953 -0.093924 3 6 0 -5.416434 -1.204642 0.693947 4 6 0 -4.951276 -2.418334 1.217396 5 6 0 -3.649853 -2.849723 0.950779 6 6 0 -2.793254 -2.074435 0.158147 7 6 0 -2.435969 0.041622 -1.214201 8 6 0 -4.956478 0.867964 -0.706800 9 1 0 -6.432920 -0.874656 0.899036 10 1 0 -5.611587 -3.027428 1.832835 11 1 0 -3.296314 -3.795876 1.358483 12 1 0 -1.781781 -2.416814 -0.050246 13 1 0 -1.542576 0.423476 -0.690414 14 1 0 -5.242561 1.631407 0.039993 15 16 0 -3.491805 1.490073 -1.640204 16 8 0 -4.498818 2.231011 -2.904401 17 8 0 -3.762745 1.020682 -3.280345 18 1 0 -5.824907 0.769565 -1.395167 19 1 0 -2.064469 -0.461124 -2.124697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414319 0.000000 3 C 2.436468 1.394921 0.000000 4 C 2.796443 2.414326 1.401221 0.000000 5 C 2.416089 2.792352 2.427563 1.396740 0.000000 6 C 1.395622 2.433111 2.815083 2.428442 1.401107 7 C 1.483566 2.452776 3.751982 4.276776 3.810581 8 C 2.455745 1.485543 2.543491 3.808190 4.275048 9 H 3.425853 2.160507 1.088208 2.163230 3.413068 10 H 3.885368 3.400173 2.158171 1.088931 2.158240 11 H 3.401753 3.881574 3.413358 2.157876 1.089228 12 H 2.159695 3.422572 3.903061 3.413593 2.163135 13 H 2.161239 3.197948 4.424251 4.830616 4.224685 14 H 3.218853 2.171521 2.915658 4.227473 4.842187 15 S 2.687778 2.688028 4.051412 5.056834 5.056876 16 O 4.193947 3.869560 5.059035 6.229794 6.434051 17 O 3.509623 3.591432 4.845797 5.785249 5.735433 18 H 3.219700 2.170260 2.903229 4.213243 4.830483 19 H 2.159457 3.222882 4.442210 4.830518 4.204450 6 7 8 9 10 6 C 0.000000 7 C 2.547290 0.000000 8 C 3.753049 2.700604 0.000000 9 H 3.903275 4.613129 2.792009 0.000000 10 H 3.414056 5.365449 4.696061 2.486161 0.000000 11 H 2.158064 4.699499 5.364042 4.310791 2.485158 12 H 1.087993 2.797616 4.615141 4.991241 4.311178 13 H 2.919556 1.103773 3.442755 5.303486 5.901895 14 H 4.443684 3.460835 1.105617 2.904352 5.005517 15 S 4.053116 1.842356 1.844866 4.548609 6.079744 16 O 5.552027 3.450441 2.626176 5.277505 7.164554 17 O 4.726826 2.643453 2.841031 5.309366 6.778644 18 H 4.437570 3.470958 1.112519 2.887302 4.988252 19 H 2.888818 1.104431 3.484339 5.328915 5.901696 11 12 13 14 15 11 H 0.000000 12 H 2.485989 0.000000 13 H 5.007645 2.921349 0.000000 14 H 5.914533 5.326653 3.960111 0.000000 15 S 6.080427 4.551473 2.416448 2.430675 0.000000 16 O 7.479410 6.093502 4.111968 3.095502 1.777993 17 O 6.703396 5.116066 3.463170 3.686120 1.727368 18 H 5.900816 5.320591 4.353712 1.772450 2.454086 19 H 4.977003 2.864957 1.764102 4.377766 2.465601 16 17 18 19 16 O 0.000000 17 O 1.465617 0.000000 18 H 2.484376 2.805257 0.000000 19 H 3.712355 2.532867 4.023394 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814386 0.727405 0.125007 2 6 0 0.728496 -0.684230 0.139465 3 6 0 1.874787 -1.460672 -0.030709 4 6 0 3.112415 -0.829646 -0.213743 5 6 0 3.198780 0.564335 -0.229335 6 6 0 2.050107 1.348781 -0.061131 7 6 0 -0.467507 1.450142 0.313074 8 6 0 -0.633583 -1.245289 0.331282 9 1 0 1.810599 -2.546971 -0.024971 10 1 0 4.009471 -1.432398 -0.346973 11 1 0 4.163855 1.047798 -0.375325 12 1 0 2.121886 2.434268 -0.078330 13 1 0 -0.469402 2.076149 1.222155 14 1 0 -0.718610 -1.876091 1.235299 15 16 0 -1.789235 0.181726 0.509119 16 8 0 -3.114636 -0.672991 -0.311873 17 8 0 -2.474191 0.412623 -1.059740 18 1 0 -0.955278 -1.883551 -0.521263 19 1 0 -0.691433 2.131178 -0.527053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6066641 0.6414795 0.5552945 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0592002652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000054 0.000021 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) = 0.660653662588E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0019 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 -0.000284205 0.000119847 -0.000106118 2 6 0.000188337 0.000013417 -0.000132531 3 6 -0.000039399 -0.000028188 0.000104038 4 6 -0.000124382 0.000088042 0.000020290 5 6 0.000142771 -0.000021492 -0.000051323 6 6 0.000090762 -0.000057495 0.000081464 7 6 -0.000017580 0.000255623 0.000197668 8 6 -0.000401828 0.000011158 0.000323708 9 1 0.000036931 -0.000021214 -0.000019949 10 1 0.000048917 0.000023627 -0.000046188 11 1 -0.000033758 0.000063387 -0.000015881 12 1 -0.000042565 0.000010360 0.000014091 13 1 0.000008727 -0.000101885 -0.000060379 14 1 -0.000021048 -0.000109618 -0.000099139 15 16 0.000237744 -0.000213804 -0.001035727 16 8 0.000026255 -0.000078601 0.000153196 17 8 0.000092506 0.000316751 0.000863336 18 1 0.000216004 -0.000137712 -0.000097829 19 1 -0.000124189 -0.000132202 -0.000092726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035727 RMS 0.000223081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920323 RMS 0.000107932 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -7.11D-06 DEPred=-4.85D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.6422D+00 6.1016D-02 Trust test= 1.47D+00 RLast= 2.03D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00768 0.01571 0.01752 0.02041 0.02092 Eigenvalues --- 0.02124 0.02136 0.02188 0.02222 0.02259 Eigenvalues --- 0.02993 0.03955 0.06198 0.07423 0.07655 Eigenvalues --- 0.08026 0.08922 0.09229 0.10431 0.11647 Eigenvalues --- 0.13752 0.15874 0.16000 0.16001 0.16189 Eigenvalues --- 0.21352 0.22000 0.22890 0.24179 0.24820 Eigenvalues --- 0.30044 0.33654 0.33744 0.33803 0.34237 Eigenvalues --- 0.35365 0.36848 0.37161 0.37687 0.37905 Eigenvalues --- 0.38372 0.41920 0.44644 0.46531 0.47658 Eigenvalues --- 0.49817 0.51257 0.63702 0.94728 1.51214 Eigenvalues --- 1.67862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.10920522D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31180 -1.61656 0.02659 0.35032 -0.07215 Iteration 1 RMS(Cart)= 0.00362379 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67268 -0.00019 -0.00031 -0.00004 -0.00035 2.67232 R2 2.63734 0.00003 0.00001 0.00029 0.00030 2.63764 R3 2.80353 -0.00008 -0.00024 0.00013 -0.00011 2.80343 R4 2.63602 0.00002 0.00006 0.00030 0.00035 2.63637 R5 2.80727 -0.00015 -0.00015 -0.00004 -0.00019 2.80708 R6 2.64792 -0.00010 -0.00070 0.00038 -0.00033 2.64760 R7 2.05642 -0.00004 0.00033 -0.00009 0.00024 2.05666 R8 2.63946 0.00006 0.00014 0.00051 0.00065 2.64011 R9 2.05778 -0.00007 0.00009 0.00003 0.00012 2.05790 R10 2.64771 -0.00010 -0.00074 0.00038 -0.00036 2.64735 R11 2.05834 -0.00007 0.00012 0.00002 0.00014 2.05848 R12 2.05601 -0.00005 0.00042 -0.00013 0.00030 2.05631 R13 2.08583 -0.00006 0.00047 -0.00005 0.00043 2.08625 R14 3.48155 -0.00014 -0.00026 -0.00029 -0.00055 3.48100 R15 2.08707 0.00009 -0.00046 0.00018 -0.00028 2.08679 R16 2.08931 -0.00014 0.00058 -0.00041 0.00017 2.08948 R17 3.48629 0.00023 0.00228 0.00047 0.00275 3.48904 R18 2.10236 -0.00010 -0.00021 -0.00009 -0.00031 2.10205 R19 3.35992 -0.00016 0.00011 0.00006 0.00017 3.36009 R20 3.26425 -0.00092 -0.00199 -0.00079 -0.00278 3.26147 A1 2.09384 0.00003 -0.00037 0.00019 -0.00017 2.09367 A2 2.01802 0.00008 0.00013 0.00009 0.00022 2.01824 A3 2.17131 -0.00011 0.00024 -0.00028 -0.00004 2.17127 A4 2.09950 0.00003 -0.00014 0.00009 -0.00005 2.09945 A5 2.01968 -0.00001 0.00050 -0.00010 0.00040 2.02008 A6 2.16396 -0.00003 -0.00037 0.00001 -0.00035 2.16361 A7 2.08413 -0.00003 0.00038 -0.00012 0.00026 2.08440 A8 2.10195 0.00002 -0.00078 0.00011 -0.00067 2.10128 A9 2.09710 0.00001 0.00040 0.00001 0.00041 2.09751 A10 2.10078 0.00000 -0.00021 0.00001 -0.00020 2.10058 A11 2.08785 0.00001 0.00052 -0.00003 0.00049 2.08835 A12 2.09454 -0.00002 -0.00031 0.00002 -0.00029 2.09425 A13 2.10219 0.00000 -0.00016 -0.00001 -0.00017 2.10202 A14 2.09354 -0.00001 -0.00031 0.00002 -0.00028 2.09326 A15 2.08745 0.00001 0.00047 -0.00002 0.00045 2.08790 A16 2.08591 -0.00003 0.00050 -0.00016 0.00033 2.08625 A17 2.09987 0.00002 -0.00090 0.00017 -0.00073 2.09914 A18 2.09740 0.00001 0.00040 -0.00001 0.00040 2.09780 A19 1.96296 0.00001 -0.00118 0.00003 -0.00115 1.96180 A20 1.87337 0.00001 0.00020 0.00005 0.00024 1.87361 A21 1.95969 -0.00009 0.00112 -0.00030 0.00082 1.96050 A22 1.87716 0.00004 0.00019 0.00013 0.00032 1.87748 A23 1.85088 0.00002 -0.00046 0.00003 -0.00043 1.85045 A24 1.93910 0.00002 0.00009 0.00009 0.00018 1.93928 A25 1.97314 -0.00002 -0.00015 0.00044 0.00030 1.97343 A26 1.86990 -0.00002 -0.00072 0.00000 -0.00072 1.86917 A27 1.96368 0.00001 0.00010 -0.00009 0.00001 1.96369 A28 1.89054 0.00004 -0.00016 0.00029 0.00014 1.89068 A29 1.85149 0.00006 0.00032 0.00037 0.00069 1.85218 A30 1.91400 -0.00007 0.00064 -0.00105 -0.00041 1.91359 A31 1.64375 -0.00007 -0.00015 -0.00006 -0.00022 1.64352 A32 2.52633 0.00001 0.00039 0.00054 0.00093 2.52726 A33 1.66675 0.00004 0.00027 0.00042 0.00069 1.66743 A34 1.62143 -0.00002 -0.00126 -0.00021 -0.00146 1.61996 A35 1.83821 -0.00007 -0.00222 -0.00040 -0.00262 1.83559 A36 0.86227 -0.00003 0.00013 0.00012 0.00024 0.86251 D1 0.00081 -0.00001 0.00000 0.00002 0.00002 0.00084 D2 -3.13183 0.00000 0.00074 -0.00026 0.00048 -3.13134 D3 3.13981 -0.00002 0.00014 0.00059 0.00072 3.14054 D4 0.00717 -0.00002 0.00087 0.00031 0.00118 0.00836 D5 -0.00268 0.00000 0.00026 0.00003 0.00029 -0.00239 D6 3.13609 0.00000 0.00043 -0.00001 0.00041 3.13651 D7 -3.14144 0.00002 0.00011 -0.00059 -0.00048 3.14127 D8 -0.00266 0.00001 0.00028 -0.00063 -0.00036 -0.00302 D9 2.06099 0.00010 0.00244 0.00102 0.00346 2.06445 D10 -0.00024 0.00004 0.00276 0.00081 0.00357 0.00333 D11 -2.13615 0.00006 0.00181 0.00086 0.00267 -2.13348 D12 -1.08332 0.00008 0.00258 0.00161 0.00419 -1.07913 D13 3.13863 0.00003 0.00291 0.00140 0.00431 -3.14025 D14 1.00272 0.00005 0.00195 0.00145 0.00340 1.00613 D15 0.00195 0.00001 -0.00016 -0.00007 -0.00023 0.00172 D16 -3.13621 0.00001 -0.00039 0.00008 -0.00031 -3.13653 D17 3.13381 0.00000 -0.00095 0.00023 -0.00073 3.13309 D18 -0.00435 0.00001 -0.00118 0.00037 -0.00081 -0.00516 D19 -2.09170 -0.00005 -0.00327 -0.00188 -0.00516 -2.09686 D20 -0.01031 -0.00002 -0.00403 -0.00126 -0.00529 -0.01560 D21 2.09447 -0.00012 -0.00365 -0.00262 -0.00628 2.08820 D22 1.05921 -0.00004 -0.00251 -0.00217 -0.00468 1.05453 D23 3.14060 -0.00001 -0.00327 -0.00155 -0.00481 3.13579 D24 -1.03779 -0.00011 -0.00289 -0.00291 -0.00580 -1.04359 D25 -0.00284 0.00000 0.00006 0.00007 0.00013 -0.00271 D26 -3.14153 0.00000 0.00004 0.00005 0.00008 -3.14145 D27 3.13533 -0.00001 0.00028 -0.00007 0.00021 3.13554 D28 -0.00336 0.00000 0.00026 -0.00010 0.00016 -0.00320 D29 0.00097 0.00000 0.00020 -0.00002 0.00018 0.00116 D30 -3.13815 0.00000 0.00038 -0.00021 0.00017 -3.13798 D31 3.13965 -0.00001 0.00023 0.00001 0.00023 3.13989 D32 0.00053 -0.00001 0.00041 -0.00019 0.00022 0.00075 D33 0.00181 0.00001 -0.00036 -0.00003 -0.00040 0.00141 D34 -3.13698 0.00001 -0.00053 0.00002 -0.00051 -3.13749 D35 3.14094 0.00000 -0.00054 0.00016 -0.00038 3.14056 D36 0.00216 0.00000 -0.00071 0.00021 -0.00050 0.00166 D37 -0.00490 -0.00004 -0.00429 -0.00129 -0.00558 -0.01048 D38 -1.76820 0.00009 -0.00197 -0.00103 -0.00299 -1.77119 D39 -1.85241 0.00003 -0.00206 -0.00093 -0.00298 -1.85540 D40 -2.12099 -0.00008 -0.00310 -0.00143 -0.00453 -2.12552 D41 2.39890 0.00006 -0.00078 -0.00117 -0.00194 2.39696 D42 2.31468 0.00000 -0.00087 -0.00106 -0.00193 2.31275 D43 2.14375 -0.00013 -0.00271 -0.00158 -0.00429 2.13945 D44 0.38045 0.00000 -0.00039 -0.00132 -0.00171 0.37874 D45 0.29623 -0.00006 -0.00048 -0.00122 -0.00170 0.29453 D46 0.00843 0.00003 0.00471 0.00144 0.00615 0.01458 D47 2.54687 0.00002 0.00481 0.00194 0.00676 2.55363 D48 1.69913 0.00005 0.00471 0.00182 0.00652 1.70566 D49 2.14225 0.00003 0.00402 0.00214 0.00616 2.14840 D50 -1.60249 0.00002 0.00413 0.00264 0.00677 -1.59573 D51 -2.45023 0.00004 0.00402 0.00251 0.00653 -2.44370 D52 -2.12764 0.00008 0.00465 0.00218 0.00683 -2.12081 D53 0.41081 0.00007 0.00476 0.00268 0.00744 0.41825 D54 -0.43693 0.00010 0.00465 0.00255 0.00721 -0.42973 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.014393 0.001800 NO RMS Displacement 0.003624 0.001200 NO Predicted change in Energy=-3.084480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248918 -0.863797 -0.364965 2 6 0 -4.567087 -0.428851 -0.094734 3 6 0 -5.416121 -1.204771 0.694833 4 6 0 -4.950838 -2.417705 1.219466 5 6 0 -3.649229 -2.849405 0.952459 6 6 0 -2.793412 -2.074813 0.158637 7 6 0 -2.436647 0.039855 -1.216099 8 6 0 -4.958051 0.865735 -0.709336 9 1 0 -6.432456 -0.873948 0.900006 10 1 0 -5.610498 -3.026359 1.836147 11 1 0 -3.295655 -3.795234 1.361076 12 1 0 -1.781638 -2.416670 -0.049970 13 1 0 -1.541332 0.418630 -0.692885 14 1 0 -5.248926 1.628894 0.036029 15 16 0 -3.489854 1.491075 -1.637909 16 8 0 -4.495975 2.238628 -2.899046 17 8 0 -3.762043 1.028166 -3.278137 18 1 0 -5.822921 0.764601 -1.401512 19 1 0 -2.067379 -0.462035 -2.127796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414133 0.000000 3 C 2.436432 1.395108 0.000000 4 C 2.796709 2.414524 1.401048 0.000000 5 C 2.416298 2.792519 2.427570 1.397084 0.000000 6 C 1.395781 2.432963 2.814796 2.428460 1.400917 7 C 1.483509 2.452737 3.752069 4.277000 3.810619 8 C 2.455811 1.485443 2.543328 3.808058 4.275143 9 H 3.425663 2.160375 1.088337 2.163431 3.413435 10 H 3.885695 3.400596 2.158370 1.088993 2.158424 11 H 3.402165 3.881811 3.413319 2.158071 1.089300 12 H 2.159525 3.422303 3.902934 3.413986 2.163336 13 H 2.160556 3.198625 4.424385 4.829763 4.222611 14 H 3.220921 2.171709 2.914042 4.226623 4.842937 15 S 2.687723 2.688482 4.052132 5.057432 5.057190 16 O 4.195444 3.871003 5.061584 6.233015 6.437324 17 O 3.511324 3.592360 4.848348 5.789274 5.739881 18 H 3.217390 2.170050 2.904923 4.213921 4.829820 19 H 2.159865 3.222263 4.442179 4.831474 4.205919 6 7 8 9 10 6 C 0.000000 7 C 2.547351 0.000000 8 C 3.753114 2.701179 0.000000 9 H 3.903120 4.612963 2.791119 0.000000 10 H 3.414008 5.365743 4.696122 2.486936 0.000000 11 H 2.158230 4.699748 5.364215 4.311151 2.485027 12 H 1.088150 2.797035 4.615035 4.991248 4.311534 13 H 2.917200 1.103999 3.445888 5.303881 5.901022 14 H 4.445450 3.464359 1.105707 2.900244 5.004252 15 S 4.053167 1.842067 1.846321 4.548983 6.080575 16 O 5.554630 3.450760 2.625486 5.279288 7.168284 17 O 4.730554 2.642998 2.838232 5.310934 6.783204 18 H 4.435568 3.467923 1.112356 2.890218 4.989883 19 H 2.890666 1.104284 3.482956 5.328335 5.902735 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 5.005303 2.917192 0.000000 14 H 5.915419 5.328796 3.967657 0.000000 15 S 6.080846 4.550826 2.416598 2.432158 0.000000 16 O 7.483107 6.095626 4.112110 3.090853 1.778084 17 O 6.708577 5.119567 3.462170 3.681765 1.725897 18 H 5.900090 5.317812 4.353603 1.772850 2.454965 19 H 4.979066 2.866985 1.763878 4.379082 2.465372 16 17 18 19 16 O 0.000000 17 O 1.465463 0.000000 18 H 2.485186 2.799716 0.000000 19 H 3.713015 2.532957 4.016991 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814700 0.727343 0.122632 2 6 0 0.728782 -0.684102 0.137251 3 6 0 1.875629 -1.460636 -0.030268 4 6 0 3.113594 -0.830003 -0.211050 5 6 0 3.200014 0.564315 -0.226928 6 6 0 2.051069 1.348519 -0.061039 7 6 0 -0.467252 1.450386 0.308663 8 6 0 -0.633483 -1.245620 0.325596 9 1 0 1.810791 -2.547022 -0.024013 10 1 0 4.011142 -1.432571 -0.342291 11 1 0 4.165553 1.047484 -0.371350 12 1 0 2.122361 2.434201 -0.077887 13 1 0 -0.467876 2.079076 1.216166 14 1 0 -0.719616 -1.880573 1.226709 15 16 0 -1.788733 0.182856 0.509321 16 8 0 -3.116725 -0.673294 -0.306170 17 8 0 -2.477513 0.411044 -1.056640 18 1 0 -0.955175 -1.878932 -0.530422 19 1 0 -0.691862 2.129420 -0.532709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6105023 0.6411390 0.5548472 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0495682680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 -0.000082 0.000012 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660575116353E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0019 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 -0.000343010 0.000044971 -0.000082791 2 6 0.000101662 -0.000055957 -0.000126399 3 6 -0.000096403 0.000046966 0.000088501 4 6 0.000070045 0.000007385 -0.000008066 5 6 -0.000063349 0.000015825 0.000007838 6 6 0.000229321 -0.000036645 0.000008794 7 6 0.000195016 0.000318616 0.000339459 8 6 0.000027073 0.000238676 0.000351335 9 1 0.000080353 -0.000078506 -0.000012114 10 1 0.000060969 0.000066190 -0.000077384 11 1 -0.000029715 0.000114842 -0.000039250 12 1 -0.000117212 -0.000014961 0.000044089 13 1 -0.000030667 -0.000075931 -0.000131793 14 1 0.000001770 -0.000164326 -0.000195859 15 16 -0.000239034 -0.000269292 -0.000181331 16 8 -0.000008710 0.000037803 0.000083148 17 8 0.000103336 0.000105681 0.000177712 18 1 0.000202737 -0.000095513 -0.000119256 19 1 -0.000144182 -0.000205826 -0.000126634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351335 RMS 0.000144515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245913 RMS 0.000070084 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -7.85D-06 DEPred=-3.08D-06 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.6422D+00 8.4792D-02 Trust test= 2.55D+00 RLast= 2.83D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00491 0.01286 0.01757 0.01955 0.02088 Eigenvalues --- 0.02125 0.02134 0.02187 0.02211 0.02250 Eigenvalues --- 0.02746 0.03935 0.06072 0.07493 0.07828 Eigenvalues --- 0.08461 0.08651 0.09150 0.10461 0.11619 Eigenvalues --- 0.13734 0.15957 0.16000 0.16001 0.16596 Eigenvalues --- 0.21445 0.22000 0.23267 0.24236 0.25274 Eigenvalues --- 0.30389 0.33654 0.33803 0.33836 0.34713 Eigenvalues --- 0.35478 0.37048 0.37395 0.37686 0.37944 Eigenvalues --- 0.40354 0.41936 0.43834 0.45499 0.47660 Eigenvalues --- 0.48801 0.53669 0.65455 0.96449 1.48273 Eigenvalues --- 1.65653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.26786459D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.59131 -2.36966 0.47947 0.44938 -0.15050 Iteration 1 RMS(Cart)= 0.00486089 RMS(Int)= 0.00001169 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67232 -0.00018 -0.00065 0.00000 -0.00065 2.67168 R2 2.63764 0.00000 0.00044 -0.00007 0.00036 2.63801 R3 2.80343 -0.00006 -0.00008 0.00005 -0.00003 2.80340 R4 2.63637 -0.00003 0.00045 -0.00012 0.00033 2.63670 R5 2.80708 -0.00013 -0.00032 -0.00003 -0.00035 2.80673 R6 2.64760 -0.00011 -0.00022 -0.00032 -0.00054 2.64706 R7 2.05666 -0.00010 -0.00001 -0.00013 -0.00014 2.05651 R8 2.64011 -0.00013 0.00076 -0.00052 0.00024 2.64035 R9 2.05790 -0.00012 -0.00010 -0.00013 -0.00022 2.05767 R10 2.64735 -0.00010 -0.00024 -0.00029 -0.00052 2.64683 R11 2.05848 -0.00012 -0.00010 -0.00013 -0.00023 2.05825 R12 2.05631 -0.00011 0.00000 -0.00016 -0.00016 2.05615 R13 2.08625 -0.00011 0.00016 -0.00020 -0.00005 2.08621 R14 3.48100 -0.00007 -0.00093 0.00022 -0.00070 3.48030 R15 2.08679 0.00015 0.00019 0.00009 0.00028 2.08708 R16 2.08948 -0.00025 -0.00041 -0.00033 -0.00074 2.08875 R17 3.48904 -0.00017 0.00190 0.00056 0.00246 3.49150 R18 2.10205 -0.00007 -0.00036 0.00011 -0.00025 2.10180 R19 3.36009 -0.00004 -0.00004 0.00028 0.00024 3.36033 R20 3.26147 -0.00021 -0.00286 -0.00008 -0.00295 3.25853 A1 2.09367 0.00006 0.00012 0.00003 0.00015 2.09382 A2 2.01824 0.00005 0.00021 0.00020 0.00041 2.01865 A3 2.17127 -0.00010 -0.00033 -0.00023 -0.00055 2.17072 A4 2.09945 0.00001 0.00009 -0.00007 0.00002 2.09947 A5 2.02008 -0.00003 0.00004 0.00012 0.00016 2.02024 A6 2.16361 0.00002 -0.00013 -0.00005 -0.00018 2.16344 A7 2.08440 -0.00006 -0.00005 -0.00008 -0.00013 2.08427 A8 2.10128 0.00008 -0.00027 0.00019 -0.00008 2.10120 A9 2.09751 -0.00001 0.00031 -0.00010 0.00021 2.09771 A10 2.10058 0.00005 -0.00005 0.00015 0.00009 2.10068 A11 2.08835 -0.00003 0.00035 -0.00011 0.00024 2.08858 A12 2.09425 -0.00002 -0.00030 -0.00004 -0.00033 2.09392 A13 2.10202 0.00004 -0.00006 0.00013 0.00007 2.10209 A14 2.09326 -0.00001 -0.00028 -0.00004 -0.00032 2.09294 A15 2.08790 -0.00003 0.00034 -0.00009 0.00025 2.08815 A16 2.08625 -0.00009 -0.00005 -0.00015 -0.00020 2.08605 A17 2.09914 0.00010 -0.00022 0.00025 0.00003 2.09917 A18 2.09780 -0.00001 0.00027 -0.00010 0.00017 2.09797 A19 1.96180 0.00005 -0.00091 0.00047 -0.00044 1.96136 A20 1.87361 -0.00004 0.00030 -0.00021 0.00009 1.87370 A21 1.96050 -0.00010 -0.00025 -0.00026 -0.00051 1.96000 A22 1.87748 0.00004 0.00102 -0.00009 0.00093 1.87842 A23 1.85045 0.00002 -0.00014 0.00011 -0.00003 1.85042 A24 1.93928 0.00004 0.00002 0.00000 0.00002 1.93930 A25 1.97343 0.00000 0.00029 0.00055 0.00085 1.97428 A26 1.86917 0.00005 -0.00030 -0.00023 -0.00054 1.86864 A27 1.96369 -0.00001 -0.00029 -0.00001 -0.00030 1.96339 A28 1.89068 0.00002 0.00091 0.00003 0.00094 1.89162 A29 1.85218 0.00006 0.00124 0.00003 0.00127 1.85345 A30 1.91359 -0.00013 -0.00191 -0.00039 -0.00230 1.91129 A31 1.64352 -0.00002 -0.00037 0.00010 -0.00028 1.64325 A32 2.52726 0.00005 0.00115 0.00001 0.00114 2.52840 A33 1.66743 0.00000 0.00075 0.00018 0.00093 1.66837 A34 1.61996 -0.00003 -0.00160 -0.00019 -0.00179 1.61817 A35 1.83559 0.00003 -0.00275 0.00012 -0.00262 1.83297 A36 0.86251 0.00005 0.00039 -0.00015 0.00024 0.86275 D1 0.00084 -0.00001 -0.00039 0.00015 -0.00024 0.00060 D2 -3.13134 -0.00002 -0.00086 0.00021 -0.00065 -3.13200 D3 3.14054 -0.00002 0.00119 0.00005 0.00124 -3.14140 D4 0.00836 -0.00002 0.00072 0.00011 0.00083 0.00919 D5 -0.00239 0.00000 0.00063 -0.00029 0.00034 -0.00205 D6 3.13651 0.00000 0.00065 -0.00033 0.00032 3.13682 D7 3.14127 0.00000 -0.00109 -0.00019 -0.00128 3.13998 D8 -0.00302 0.00000 -0.00107 -0.00023 -0.00130 -0.00432 D9 2.06445 0.00005 0.00453 0.00093 0.00546 2.06991 D10 0.00333 0.00001 0.00361 0.00091 0.00452 0.00786 D11 -2.13348 0.00005 0.00353 0.00122 0.00475 -2.12873 D12 -1.07913 0.00005 0.00619 0.00083 0.00702 -1.07211 D13 -3.14025 0.00001 0.00527 0.00081 0.00608 -3.13417 D14 1.00613 0.00005 0.00519 0.00112 0.00631 1.01244 D15 0.00172 0.00001 -0.00007 0.00006 -0.00001 0.00170 D16 -3.13653 0.00002 0.00005 0.00008 0.00013 -3.13640 D17 3.13309 0.00002 0.00044 -0.00001 0.00044 3.13352 D18 -0.00516 0.00002 0.00056 0.00002 0.00058 -0.00458 D19 -2.09686 -0.00004 -0.00574 -0.00128 -0.00702 -2.10388 D20 -0.01560 0.00002 -0.00463 -0.00107 -0.00571 -0.02131 D21 2.08820 -0.00011 -0.00737 -0.00172 -0.00909 2.07911 D22 1.05453 -0.00004 -0.00623 -0.00122 -0.00745 1.04708 D23 3.13579 0.00002 -0.00513 -0.00101 -0.00614 3.12965 D24 -1.04359 -0.00011 -0.00786 -0.00165 -0.00952 -1.05311 D25 -0.00271 0.00000 0.00029 -0.00012 0.00016 -0.00255 D26 -3.14145 0.00000 0.00026 -0.00005 0.00021 -3.14124 D27 3.13554 0.00000 0.00017 -0.00015 0.00002 3.13556 D28 -0.00320 0.00000 0.00015 -0.00008 0.00007 -0.00313 D29 0.00116 -0.00001 -0.00004 -0.00002 -0.00006 0.00109 D30 -3.13798 0.00000 -0.00026 0.00006 -0.00020 -3.13818 D31 3.13989 -0.00001 -0.00002 -0.00009 -0.00011 3.13978 D32 0.00075 -0.00001 -0.00024 -0.00001 -0.00025 0.00050 D33 0.00141 0.00001 -0.00042 0.00023 -0.00019 0.00122 D34 -3.13749 0.00001 -0.00044 0.00027 -0.00017 -3.13766 D35 3.14056 0.00000 -0.00021 0.00015 -0.00005 3.14050 D36 0.00166 0.00001 -0.00023 0.00019 -0.00003 0.00162 D37 -0.01048 0.00001 -0.00528 -0.00129 -0.00657 -0.01705 D38 -1.77119 0.00007 -0.00228 -0.00110 -0.00339 -1.77458 D39 -1.85540 -0.00002 -0.00254 -0.00144 -0.00398 -1.85938 D40 -2.12552 -0.00005 -0.00494 -0.00167 -0.00661 -2.13213 D41 2.39696 0.00002 -0.00194 -0.00149 -0.00343 2.39353 D42 2.31275 -0.00008 -0.00219 -0.00183 -0.00402 2.30873 D43 2.13945 -0.00012 -0.00538 -0.00175 -0.00713 2.13232 D44 0.37874 -0.00005 -0.00238 -0.00157 -0.00395 0.37479 D45 0.29453 -0.00015 -0.00263 -0.00191 -0.00454 0.28999 D46 0.01458 -0.00001 0.00562 0.00134 0.00696 0.02154 D47 2.55363 0.00002 0.00638 0.00133 0.00771 2.56135 D48 1.70566 -0.00001 0.00600 0.00157 0.00757 1.71323 D49 2.14840 0.00003 0.00632 0.00188 0.00820 2.15660 D50 -1.59573 0.00007 0.00708 0.00187 0.00896 -1.58677 D51 -2.44370 0.00003 0.00670 0.00211 0.00882 -2.43489 D52 -2.12081 0.00004 0.00728 0.00172 0.00900 -2.11180 D53 0.41825 0.00008 0.00805 0.00171 0.00976 0.42801 D54 -0.42973 0.00004 0.00766 0.00195 0.00962 -0.42011 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.019114 0.001800 NO RMS Displacement 0.004861 0.001200 NO Predicted change in Energy=-2.748796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.249971 -0.865159 -0.366339 2 6 0 -4.567764 -0.430258 -0.095998 3 6 0 -5.416113 -1.205132 0.695635 4 6 0 -4.950034 -2.416731 1.221883 5 6 0 -3.648297 -2.848425 0.954817 6 6 0 -2.793368 -2.075107 0.159287 7 6 0 -2.437593 0.037652 -1.218239 8 6 0 -4.959561 0.863208 -0.711974 9 1 0 -6.432357 -0.874262 0.900780 10 1 0 -5.608778 -3.024792 1.839917 11 1 0 -3.294409 -3.793279 1.365088 12 1 0 -1.781594 -2.416739 -0.049248 13 1 0 -1.539339 0.411946 -0.696892 14 1 0 -5.257046 1.625357 0.031235 15 16 0 -3.487538 1.492368 -1.634476 16 8 0 -4.492720 2.248291 -2.891546 17 8 0 -3.760824 1.038281 -3.275348 18 1 0 -5.818876 0.758948 -1.410367 19 1 0 -2.072797 -0.464170 -2.131953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413790 0.000000 3 C 2.436297 1.395281 0.000000 4 C 2.796434 2.414336 1.400764 0.000000 5 C 2.416084 2.792340 2.427501 1.397213 0.000000 6 C 1.395974 2.432937 2.814839 2.428380 1.400640 7 C 1.483495 2.452752 3.752200 4.276745 3.810172 8 C 2.455487 1.485256 2.543194 3.807611 4.274790 9 H 3.425385 2.160420 1.088261 2.163238 3.413390 10 H 3.885300 3.400454 2.158162 1.088875 2.158239 11 H 3.402014 3.881509 3.412960 2.157889 1.089177 12 H 2.159647 3.422139 3.902893 3.413911 2.163118 13 H 2.160214 3.200272 4.425320 4.828660 4.219700 14 H 3.223210 2.171831 2.911769 4.224971 4.843119 15 S 2.687479 2.688921 4.052818 5.057544 5.056953 16 O 4.196983 3.872383 5.064253 6.236334 6.440813 17 O 3.513743 3.593888 4.851968 5.794516 5.745733 18 H 3.213564 2.169576 2.907761 4.215278 4.828939 19 H 2.159612 3.220423 4.440951 4.831067 4.206545 6 7 8 9 10 6 C 0.000000 7 C 2.547136 0.000000 8 C 3.753023 2.701512 0.000000 9 H 3.903086 4.613021 2.790862 0.000000 10 H 3.413642 5.365379 4.695762 2.486974 0.000000 11 H 2.158034 4.699334 5.363748 4.310795 2.484419 12 H 1.088065 2.796588 4.614838 4.991131 4.311150 13 H 2.913944 1.103975 3.449896 5.305518 5.899738 14 H 4.447420 3.468617 1.105318 2.895783 5.001893 15 S 4.052942 1.841695 1.847621 4.549772 6.080774 16 O 5.557621 3.451149 2.624296 5.281502 7.172011 17 O 4.735597 2.642707 2.835226 5.313658 6.788920 18 H 4.432762 3.462695 1.112225 2.895710 4.992513 19 H 2.892079 1.104434 3.480184 5.326482 5.902178 11 12 13 14 15 11 H 0.000000 12 H 2.486729 0.000000 13 H 5.001595 2.911973 0.000000 14 H 5.915464 5.331396 3.977924 0.000000 15 S 6.080522 4.550199 2.416993 2.433812 0.000000 16 O 7.487019 6.098472 4.112314 3.084622 1.778211 17 O 6.715293 5.124669 3.460597 3.676524 1.724338 18 H 5.899055 5.313876 4.352458 1.773283 2.454234 19 H 4.980422 2.869666 1.763961 4.380062 2.465161 16 17 18 19 16 O 0.000000 17 O 1.465299 0.000000 18 H 2.484094 2.791372 0.000000 19 H 3.713550 2.532617 4.006221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815155 0.727001 0.119200 2 6 0 0.729150 -0.684094 0.133884 3 6 0 1.876557 -1.460838 -0.030230 4 6 0 3.114737 -0.830293 -0.207608 5 6 0 3.201279 0.564148 -0.223367 6 6 0 2.052192 1.348349 -0.060826 7 6 0 -0.466743 1.450670 0.303038 8 6 0 -0.633337 -1.245653 0.319003 9 1 0 1.811532 -2.547137 -0.024025 10 1 0 4.012707 -1.432551 -0.336383 11 1 0 4.167309 1.046888 -0.364987 12 1 0 2.123496 2.433949 -0.077394 13 1 0 -0.466079 2.083664 1.207515 14 1 0 -0.720631 -1.886099 1.215628 15 16 0 -1.787815 0.184216 0.509684 16 8 0 -3.118970 -0.673927 -0.298803 17 8 0 -2.482206 0.409378 -1.052514 18 1 0 -0.956225 -1.871496 -0.541875 19 1 0 -0.691603 2.125977 -0.541458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6155022 0.6407893 0.5543442 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0506310577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000121 0.000023 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) = 0.660508591056E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0019 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 -0.000144524 -0.000020541 -0.000009890 2 6 -0.000028630 -0.000046987 -0.000039497 3 6 -0.000096609 0.000136138 -0.000000093 4 6 0.000106786 -0.000095645 0.000021481 5 6 -0.000134187 -0.000037412 0.000064183 6 6 0.000222443 0.000050758 -0.000078779 7 6 0.000290277 0.000197071 0.000237779 8 6 0.000414521 0.000313429 0.000091828 9 1 0.000044112 -0.000057255 -0.000000166 10 1 0.000009776 0.000037956 -0.000030647 11 1 0.000005561 0.000051910 -0.000018224 12 1 -0.000077705 -0.000019775 0.000031318 13 1 -0.000025827 -0.000023066 -0.000157503 14 1 -0.000016030 -0.000086095 -0.000159806 15 16 -0.000543614 -0.000192666 0.000771573 16 8 -0.000044381 0.000155357 -0.000009309 17 8 0.000099694 -0.000128443 -0.000547117 18 1 0.000053732 -0.000057235 -0.000078759 19 1 -0.000135396 -0.000177501 -0.000088373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771573 RMS 0.000189279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538658 RMS 0.000084183 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.65D-06 DEPred=-2.75D-06 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 1.6422D+00 1.1555D-01 Trust test= 2.42D+00 RLast= 3.85D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00333 0.01199 0.01752 0.01908 0.02088 Eigenvalues --- 0.02126 0.02134 0.02187 0.02206 0.02243 Eigenvalues --- 0.02781 0.04025 0.06055 0.07495 0.07890 Eigenvalues --- 0.08057 0.08776 0.09187 0.10319 0.11509 Eigenvalues --- 0.13356 0.15982 0.16000 0.16001 0.16438 Eigenvalues --- 0.21314 0.22000 0.23003 0.24179 0.24830 Eigenvalues --- 0.30424 0.33654 0.33803 0.33847 0.34477 Eigenvalues --- 0.35436 0.37013 0.37240 0.37463 0.37799 Eigenvalues --- 0.39081 0.41931 0.44751 0.45283 0.47664 Eigenvalues --- 0.48866 0.51717 0.62948 1.04569 1.60024 Eigenvalues --- 1.64849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.01589004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81719 -1.16343 0.24953 0.16013 -0.06342 Iteration 1 RMS(Cart)= 0.00354339 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000762 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 2.67168 -0.00003 -0.00038 0.00005 -0.00033 2.67135 R2 2.63801 0.00000 0.00019 -0.00001 0.00019 2.63819 R3 2.80340 -0.00001 0.00004 0.00005 0.00009 2.80349 R4 2.63670 -0.00001 0.00014 0.00001 0.00015 2.63685 R5 2.80673 -0.00002 -0.00020 0.00001 -0.00019 2.80654 R6 2.64706 0.00005 -0.00028 0.00026 -0.00002 2.64704 R7 2.05651 -0.00006 -0.00022 0.00002 -0.00020 2.05632 R8 2.64035 -0.00007 -0.00003 0.00014 0.00010 2.64045 R9 2.05767 -0.00004 -0.00022 0.00010 -0.00012 2.05755 R10 2.64683 0.00006 -0.00026 0.00025 -0.00001 2.64682 R11 2.05825 -0.00005 -0.00024 0.00009 -0.00015 2.05810 R12 2.05615 -0.00007 -0.00026 0.00000 -0.00025 2.05589 R13 2.08621 -0.00010 -0.00021 -0.00015 -0.00036 2.08585 R14 3.48030 0.00004 -0.00038 0.00003 -0.00035 3.47995 R15 2.08708 0.00011 0.00036 0.00009 0.00045 2.08753 R16 2.08875 -0.00016 -0.00069 -0.00012 -0.00081 2.08794 R17 3.49150 -0.00045 0.00093 0.00001 0.00094 3.49244 R18 2.10180 0.00001 -0.00008 0.00016 0.00008 2.10188 R19 3.36033 0.00010 0.00009 0.00019 0.00028 3.36062 R20 3.25853 0.00054 -0.00136 0.00003 -0.00133 3.25720 A1 2.09382 0.00005 0.00020 0.00005 0.00025 2.09407 A2 2.01865 -0.00002 0.00025 0.00001 0.00026 2.01891 A3 2.17072 -0.00003 -0.00045 -0.00006 -0.00051 2.17021 A4 2.09947 0.00000 0.00004 0.00002 0.00006 2.09953 A5 2.02024 -0.00004 -0.00004 -0.00003 -0.00008 2.02017 A6 2.16344 0.00003 0.00000 0.00001 0.00002 2.16346 A7 2.08427 -0.00004 -0.00022 0.00001 -0.00021 2.08406 A8 2.10120 0.00006 0.00021 0.00000 0.00021 2.10141 A9 2.09771 -0.00002 0.00000 -0.00001 0.00000 2.09771 A10 2.10068 0.00003 0.00016 -0.00004 0.00012 2.10079 A11 2.08858 -0.00004 -0.00001 -0.00004 -0.00005 2.08854 A12 2.09392 0.00001 -0.00015 0.00008 -0.00007 2.09385 A13 2.10209 0.00002 0.00012 -0.00004 0.00009 2.10218 A14 2.09294 0.00001 -0.00014 0.00008 -0.00007 2.09287 A15 2.08815 -0.00003 0.00002 -0.00004 -0.00002 2.08813 A16 2.08605 -0.00007 -0.00030 0.00000 -0.00030 2.08575 A17 2.09917 0.00008 0.00033 0.00000 0.00033 2.09950 A18 2.09797 -0.00001 -0.00002 0.00000 -0.00003 2.09794 A19 1.96136 0.00006 0.00010 0.00021 0.00031 1.96167 A20 1.87370 -0.00006 -0.00002 -0.00003 -0.00005 1.87365 A21 1.96000 -0.00005 -0.00076 -0.00031 -0.00108 1.95892 A22 1.87842 0.00002 0.00064 0.00006 0.00070 1.87911 A23 1.85042 0.00001 0.00016 0.00012 0.00028 1.85070 A24 1.93930 0.00004 -0.00005 -0.00003 -0.00008 1.93922 A25 1.97428 0.00001 0.00059 0.00022 0.00081 1.97509 A26 1.86864 0.00008 -0.00015 0.00001 -0.00014 1.86850 A27 1.96339 -0.00003 -0.00025 -0.00022 -0.00048 1.96292 A28 1.89162 -0.00001 0.00073 0.00009 0.00082 1.89244 A29 1.85345 0.00002 0.00079 -0.00009 0.00070 1.85415 A30 1.91129 -0.00007 -0.00176 -0.00001 -0.00177 1.90951 A31 1.64325 0.00004 -0.00014 0.00000 -0.00014 1.64310 A32 2.52840 0.00006 0.00054 0.00008 0.00063 2.52903 A33 1.66837 -0.00006 0.00051 -0.00001 0.00050 1.66886 A34 1.61817 -0.00005 -0.00091 0.00000 -0.00091 1.61727 A35 1.83297 0.00011 -0.00099 0.00003 -0.00096 1.83201 A36 0.86275 0.00013 0.00007 0.00009 0.00017 0.86291 D1 0.00060 -0.00001 -0.00021 0.00002 -0.00018 0.00041 D2 -3.13200 -0.00001 -0.00074 0.00005 -0.00069 -3.13269 D3 -3.14140 0.00000 0.00075 -0.00004 0.00071 -3.14069 D4 0.00919 -0.00001 0.00021 -0.00001 0.00020 0.00939 D5 -0.00205 0.00000 0.00016 -0.00002 0.00014 -0.00191 D6 3.13682 0.00000 0.00010 -0.00004 0.00006 3.13688 D7 3.13998 0.00000 -0.00088 0.00004 -0.00084 3.13915 D8 -0.00432 0.00000 -0.00095 0.00003 -0.00092 -0.00524 D9 2.06991 0.00001 0.00312 0.00126 0.00437 2.07428 D10 0.00786 -0.00001 0.00229 0.00109 0.00338 0.01123 D11 -2.12873 0.00002 0.00285 0.00134 0.00419 -2.12454 D12 -1.07211 0.00001 0.00412 0.00120 0.00531 -1.06680 D13 -3.13417 0.00000 0.00329 0.00102 0.00432 -3.12985 D14 1.01244 0.00003 0.00385 0.00128 0.00513 1.01757 D15 0.00170 0.00001 0.00008 0.00000 0.00008 0.00178 D16 -3.13640 0.00001 0.00024 0.00000 0.00024 -3.13616 D17 3.13352 0.00001 0.00067 -0.00004 0.00063 3.13415 D18 -0.00458 0.00001 0.00082 -0.00003 0.00079 -0.00379 D19 -2.10388 -0.00003 -0.00373 -0.00133 -0.00506 -2.10894 D20 -0.02131 0.00002 -0.00258 -0.00107 -0.00365 -0.02496 D21 2.07911 -0.00004 -0.00501 -0.00121 -0.00622 2.07290 D22 1.04708 -0.00003 -0.00429 -0.00130 -0.00559 1.04150 D23 3.12965 0.00001 -0.00314 -0.00104 -0.00418 3.12547 D24 -1.05311 -0.00005 -0.00557 -0.00118 -0.00675 -1.05986 D25 -0.00255 0.00000 0.00008 -0.00002 0.00007 -0.00248 D26 -3.14124 0.00000 0.00014 -0.00011 0.00003 -3.14121 D27 3.13556 0.00000 -0.00007 -0.00002 -0.00009 3.13547 D28 -0.00313 0.00000 -0.00001 -0.00011 -0.00013 -0.00326 D29 0.00109 0.00000 -0.00013 0.00002 -0.00011 0.00098 D30 -3.13818 0.00000 -0.00025 -0.00012 -0.00037 -3.13855 D31 3.13978 0.00000 -0.00018 0.00011 -0.00007 3.13970 D32 0.00050 -0.00001 -0.00030 -0.00003 -0.00033 0.00017 D33 0.00122 0.00000 0.00000 0.00000 0.00000 0.00123 D34 -3.13766 0.00001 0.00007 0.00002 0.00009 -3.13757 D35 3.14050 0.00000 0.00012 0.00014 0.00026 3.14077 D36 0.00162 0.00001 0.00019 0.00016 0.00034 0.00197 D37 -0.01705 0.00001 -0.00317 -0.00143 -0.00460 -0.02165 D38 -1.77458 0.00001 -0.00154 -0.00146 -0.00300 -1.77758 D39 -1.85938 -0.00010 -0.00220 -0.00146 -0.00366 -1.86304 D40 -2.13213 -0.00003 -0.00363 -0.00169 -0.00533 -2.13746 D41 2.39353 -0.00003 -0.00201 -0.00172 -0.00373 2.38980 D42 2.30873 -0.00014 -0.00266 -0.00172 -0.00439 2.30434 D43 2.13232 -0.00007 -0.00417 -0.00186 -0.00602 2.12630 D44 0.37479 -0.00007 -0.00254 -0.00189 -0.00442 0.37037 D45 0.28999 -0.00019 -0.00320 -0.00189 -0.00508 0.28491 D46 0.02154 -0.00002 0.00327 0.00143 0.00469 0.02623 D47 2.56135 0.00004 0.00361 0.00151 0.00513 2.56647 D48 1.71323 -0.00006 0.00365 0.00142 0.00507 1.71830 D49 2.15660 0.00004 0.00430 0.00176 0.00606 2.16266 D50 -1.58677 0.00010 0.00465 0.00184 0.00649 -1.58028 D51 -2.43489 0.00000 0.00469 0.00175 0.00644 -2.42845 D52 -2.11180 0.00002 0.00470 0.00169 0.00639 -2.10541 D53 0.42801 0.00008 0.00504 0.00178 0.00682 0.43483 D54 -0.42011 -0.00002 0.00508 0.00169 0.00677 -0.41334 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.014434 0.001800 NO RMS Displacement 0.003543 0.001200 NO Predicted change in Energy=-1.648529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.250732 -0.866106 -0.367133 2 6 0 -4.568377 -0.431303 -0.096815 3 6 0 -5.416304 -1.205458 0.696112 4 6 0 -4.949470 -2.416214 1.223596 5 6 0 -3.647604 -2.847762 0.956632 6 6 0 -2.793170 -2.075231 0.159812 7 6 0 -2.438313 0.036160 -1.219656 8 6 0 -4.960428 0.861573 -0.713623 9 1 0 -6.432558 -0.874898 0.901159 10 1 0 -5.607688 -3.023774 1.842567 11 1 0 -3.293211 -3.791766 1.368215 12 1 0 -1.781505 -2.416833 -0.048601 13 1 0 -1.537749 0.407314 -0.700453 14 1 0 -5.262758 1.622905 0.027832 15 16 0 -3.486174 1.493315 -1.631781 16 8 0 -4.490370 2.255180 -2.886262 17 8 0 -3.759094 1.045919 -3.273815 18 1 0 -5.815862 0.755106 -1.416503 19 1 0 -2.077610 -0.466128 -2.135023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413617 0.000000 3 C 2.436258 1.395360 0.000000 4 C 2.796241 2.414246 1.400751 0.000000 5 C 2.415952 2.792283 2.427619 1.397268 0.000000 6 C 1.396072 2.433046 2.815129 2.428484 1.400637 7 C 1.483544 2.452849 3.752361 4.276626 3.809937 8 C 2.455197 1.485155 2.543186 3.807470 4.274626 9 H 3.425296 2.160531 1.088157 2.163138 3.413390 10 H 3.885041 3.400334 2.158068 1.088809 2.158191 11 H 3.401871 3.881375 3.412951 2.157835 1.089100 12 H 2.159825 3.422179 3.903049 3.413867 2.162988 13 H 2.160327 3.201932 4.426581 4.828470 4.218168 14 H 3.224814 2.171974 2.910294 4.224036 4.843372 15 S 2.687311 2.689134 4.053131 5.057552 5.056767 16 O 4.198230 3.873537 5.066239 6.238880 6.443454 17 O 3.516116 3.595894 4.855447 5.799143 5.750640 18 H 3.210825 2.169185 2.909742 4.216400 4.828434 19 H 2.159081 3.218606 4.439461 4.830190 4.206589 6 7 8 9 10 6 C 0.000000 7 C 2.546925 0.000000 8 C 3.752961 2.701563 0.000000 9 H 3.903272 4.613228 2.791060 0.000000 10 H 3.413636 5.365197 4.695634 2.486830 0.000000 11 H 2.157956 4.699037 5.363509 4.310656 2.484276 12 H 1.087931 2.796416 4.614733 4.991182 4.310982 13 H 2.911902 1.103786 3.452718 5.307390 5.899468 14 H 4.448876 3.471523 1.104891 2.893121 5.000386 15 S 4.052726 1.841511 1.848118 4.550319 6.080791 16 O 5.559812 3.451458 2.623634 5.283374 7.174787 17 O 4.739660 2.642659 2.834038 5.316705 6.793899 18 H 4.430829 3.458825 1.112269 2.899790 4.994478 19 H 2.892664 1.104671 3.477616 5.324571 5.901205 11 12 13 14 15 11 H 0.000000 12 H 2.486577 0.000000 13 H 4.999331 2.908632 0.000000 14 H 5.915607 5.333334 3.985443 0.000000 15 S 6.080239 4.549903 2.417257 2.434617 0.000000 16 O 7.489948 6.100653 4.112218 3.080308 1.778361 17 O 6.720766 5.128696 3.458957 3.673526 1.723637 18 H 5.898514 5.311157 4.351545 1.773443 2.453313 19 H 4.980987 2.871600 1.764184 4.380316 2.465101 16 17 18 19 16 O 0.000000 17 O 1.465357 0.000000 18 H 2.483414 2.786481 0.000000 19 H 3.713662 2.531901 3.997776 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815568 0.726714 0.116900 2 6 0 0.729536 -0.684209 0.131362 3 6 0 1.877274 -1.461068 -0.030553 4 6 0 3.115711 -0.830347 -0.205388 5 6 0 3.202279 0.564153 -0.220747 6 6 0 2.052921 1.348417 -0.060469 7 6 0 -0.466404 1.450744 0.299195 8 6 0 -0.633171 -1.245623 0.314477 9 1 0 1.812366 -2.547272 -0.024757 10 1 0 4.013927 -1.432478 -0.332469 11 1 0 4.168593 1.046825 -0.360045 12 1 0 2.124351 2.433878 -0.076810 13 1 0 -0.465415 2.087103 1.201076 14 1 0 -0.721330 -1.890110 1.207589 15 16 0 -1.787007 0.184753 0.509994 16 8 0 -3.120595 -0.674413 -0.293712 17 8 0 -2.486229 0.408999 -1.049405 18 1 0 -0.956931 -1.866148 -0.549972 19 1 0 -0.691153 2.122784 -0.548242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6189104 0.6404854 0.5539426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0425978258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000100 0.000005 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) = 0.660473475041E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0019 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 0.000050794 -0.000055258 0.000057909 2 6 -0.000100947 -0.000032528 0.000054034 3 6 -0.000006100 0.000087365 -0.000043796 4 6 0.000123758 -0.000080943 -0.000002528 5 6 -0.000141186 0.000002377 0.000053814 6 6 0.000061127 0.000071013 -0.000060399 7 6 0.000233825 0.000027523 0.000061449 8 6 0.000537510 0.000241230 -0.000191791 9 1 0.000009360 -0.000024687 0.000007826 10 1 -0.000008865 0.000017042 -0.000006539 11 1 0.000013662 0.000011472 -0.000009200 12 1 -0.000022536 -0.000014714 0.000014584 13 1 0.000013430 0.000013513 -0.000134189 14 1 -0.000039670 0.000013602 -0.000069760 15 16 -0.000616417 -0.000087200 0.001215448 16 8 -0.000005450 0.000120794 -0.000059571 17 8 0.000048034 -0.000173790 -0.000839997 18 1 -0.000041284 -0.000029631 -0.000016699 19 1 -0.000109043 -0.000107180 -0.000030593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215448 RMS 0.000237266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837733 RMS 0.000103169 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.51D-06 DEPred=-1.65D-06 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 1.6422D+00 8.6219D-02 Trust test= 2.13D+00 RLast= 2.87D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00203 0.01147 0.01745 0.01864 0.02086 Eigenvalues --- 0.02126 0.02133 0.02186 0.02205 0.02237 Eigenvalues --- 0.02735 0.04130 0.06121 0.06569 0.07650 Eigenvalues --- 0.07962 0.08875 0.09272 0.10209 0.11349 Eigenvalues --- 0.13232 0.15876 0.16000 0.16000 0.16062 Eigenvalues --- 0.21033 0.22000 0.22530 0.24038 0.24527 Eigenvalues --- 0.30534 0.33474 0.33655 0.33803 0.33884 Eigenvalues --- 0.35273 0.36149 0.37156 0.37456 0.37809 Eigenvalues --- 0.38316 0.41924 0.44761 0.46167 0.47661 Eigenvalues --- 0.48273 0.55875 0.63505 1.02504 1.59916 Eigenvalues --- 1.65215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.39899512D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34237 -1.41559 -0.17066 0.33843 -0.09454 Iteration 1 RMS(Cart)= 0.00510029 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67135 0.00004 -0.00029 0.00010 -0.00018 2.67117 R2 2.63819 -0.00005 0.00015 -0.00008 0.00007 2.63827 R3 2.80349 0.00000 0.00014 0.00001 0.00015 2.80364 R4 2.63685 -0.00005 0.00010 -0.00007 0.00002 2.63687 R5 2.80654 0.00004 -0.00019 0.00000 -0.00019 2.80635 R6 2.64704 0.00004 0.00006 -0.00003 0.00003 2.64707 R7 2.05632 -0.00001 -0.00028 0.00003 -0.00025 2.05607 R8 2.64045 -0.00009 -0.00002 -0.00014 -0.00016 2.64029 R9 2.05755 -0.00001 -0.00015 0.00000 -0.00015 2.05740 R10 2.64682 0.00004 0.00009 -0.00002 0.00007 2.64689 R11 2.05810 -0.00001 -0.00018 0.00001 -0.00017 2.05793 R12 2.05589 -0.00002 -0.00036 0.00004 -0.00032 2.05557 R13 2.08585 -0.00005 -0.00052 -0.00007 -0.00059 2.08526 R14 3.47995 0.00010 -0.00028 0.00017 -0.00011 3.47984 R15 2.08753 0.00004 0.00057 0.00003 0.00060 2.08812 R16 2.08794 -0.00003 -0.00101 0.00003 -0.00098 2.08696 R17 3.49244 -0.00052 0.00066 0.00011 0.00077 3.49320 R18 2.10188 0.00005 0.00018 0.00006 0.00024 2.10212 R19 3.36062 0.00010 0.00041 0.00008 0.00049 3.36111 R20 3.25720 0.00084 -0.00103 0.00005 -0.00098 3.25623 A1 2.09407 0.00002 0.00033 -0.00005 0.00028 2.09434 A2 2.01891 -0.00006 0.00028 0.00003 0.00030 2.01921 A3 2.17021 0.00004 -0.00061 0.00002 -0.00058 2.16963 A4 2.09953 -0.00001 0.00007 -0.00004 0.00003 2.09956 A5 2.02017 -0.00002 -0.00015 0.00004 -0.00011 2.02006 A6 2.16346 0.00003 0.00008 0.00000 0.00008 2.16353 A7 2.08406 -0.00001 -0.00029 0.00005 -0.00024 2.08382 A8 2.10141 0.00003 0.00038 0.00000 0.00038 2.10179 A9 2.09771 -0.00002 -0.00009 -0.00004 -0.00014 2.09757 A10 2.10079 0.00002 0.00017 0.00000 0.00017 2.10096 A11 2.08854 -0.00003 -0.00017 -0.00004 -0.00020 2.08833 A12 2.09385 0.00001 -0.00001 0.00004 0.00003 2.09388 A13 2.10218 0.00001 0.00013 0.00000 0.00013 2.10231 A14 2.09287 0.00001 0.00000 0.00004 0.00004 2.09291 A15 2.08813 -0.00002 -0.00013 -0.00004 -0.00017 2.08796 A16 2.08575 -0.00002 -0.00042 0.00005 -0.00037 2.08537 A17 2.09950 0.00004 0.00054 -0.00001 0.00053 2.10002 A18 2.09794 -0.00001 -0.00012 -0.00004 -0.00015 2.09779 A19 1.96167 0.00004 0.00063 0.00022 0.00086 1.96252 A20 1.87365 -0.00007 -0.00013 -0.00010 -0.00024 1.87341 A21 1.95892 0.00000 -0.00142 -0.00018 -0.00160 1.95732 A22 1.87911 0.00000 0.00069 0.00000 0.00069 1.87981 A23 1.85070 0.00000 0.00041 0.00007 0.00048 1.85118 A24 1.93922 0.00003 -0.00009 0.00000 -0.00010 1.93912 A25 1.97509 0.00002 0.00102 0.00018 0.00119 1.97629 A26 1.86850 0.00006 -0.00006 -0.00009 -0.00016 1.86834 A27 1.96292 -0.00004 -0.00058 -0.00005 -0.00063 1.96229 A28 1.89244 -0.00003 0.00091 -0.00013 0.00079 1.89322 A29 1.85415 -0.00001 0.00063 -0.00015 0.00049 1.85464 A30 1.90951 0.00000 -0.00198 0.00025 -0.00173 1.90778 A31 1.64310 0.00008 -0.00011 0.00004 -0.00008 1.64303 A32 2.52903 0.00000 0.00065 -0.00044 0.00021 2.52924 A33 1.66886 -0.00007 0.00052 -0.00018 0.00034 1.66920 A34 1.61727 -0.00005 -0.00073 -0.00026 -0.00098 1.61628 A35 1.83201 0.00013 -0.00068 0.00065 -0.00003 1.83198 A36 0.86291 0.00008 0.00016 -0.00018 -0.00001 0.86290 D1 0.00041 0.00000 -0.00016 0.00000 -0.00017 0.00024 D2 -3.13269 0.00000 -0.00077 0.00007 -0.00070 -3.13339 D3 -3.14069 0.00000 0.00071 -0.00025 0.00046 -3.14023 D4 0.00939 0.00000 0.00010 -0.00017 -0.00007 0.00932 D5 -0.00191 0.00000 0.00005 -0.00002 0.00003 -0.00188 D6 3.13688 0.00000 -0.00007 -0.00002 -0.00008 3.13680 D7 3.13915 0.00000 -0.00090 0.00025 -0.00065 3.13850 D8 -0.00524 0.00000 -0.00102 0.00025 -0.00077 -0.00601 D9 2.07428 -0.00001 0.00464 0.00196 0.00659 2.08088 D10 0.01123 0.00000 0.00351 0.00189 0.00540 0.01663 D11 -2.12454 0.00001 0.00461 0.00208 0.00669 -2.11785 D12 -1.06680 -0.00001 0.00555 0.00170 0.00725 -1.05955 D13 -3.12985 0.00000 0.00442 0.00164 0.00606 -3.12379 D14 1.01757 0.00001 0.00552 0.00182 0.00735 1.02491 D15 0.00178 0.00000 0.00012 0.00001 0.00013 0.00192 D16 -3.13616 0.00000 0.00032 -0.00001 0.00030 -3.13586 D17 3.13415 0.00000 0.00078 -0.00007 0.00071 3.13486 D18 -0.00379 0.00000 0.00098 -0.00010 0.00088 -0.00291 D19 -2.10894 -0.00002 -0.00532 -0.00152 -0.00684 -2.11577 D20 -0.02496 -0.00001 -0.00363 -0.00163 -0.00526 -0.03022 D21 2.07290 0.00001 -0.00647 -0.00141 -0.00788 2.06502 D22 1.04150 -0.00002 -0.00596 -0.00143 -0.00739 1.03411 D23 3.12547 -0.00001 -0.00426 -0.00155 -0.00581 3.11966 D24 -1.05986 0.00001 -0.00710 -0.00133 -0.00843 -1.06829 D25 -0.00248 0.00000 0.00003 0.00000 0.00003 -0.00245 D26 -3.14121 0.00000 -0.00001 0.00002 0.00001 -3.14120 D27 3.13547 0.00000 -0.00016 0.00003 -0.00014 3.13533 D28 -0.00326 0.00000 -0.00021 0.00005 -0.00016 -0.00342 D29 0.00098 0.00000 -0.00014 -0.00002 -0.00017 0.00082 D30 -3.13855 0.00000 -0.00045 0.00008 -0.00037 -3.13892 D31 3.13970 0.00000 -0.00010 -0.00004 -0.00014 3.13956 D32 0.00017 0.00000 -0.00041 0.00006 -0.00035 -0.00018 D33 0.00123 0.00000 0.00010 0.00003 0.00013 0.00136 D34 -3.13757 0.00000 0.00022 0.00003 0.00025 -3.13733 D35 3.14077 0.00000 0.00041 -0.00007 0.00034 3.14110 D36 0.00197 0.00000 0.00053 -0.00007 0.00046 0.00242 D37 -0.02165 -0.00001 -0.00470 -0.00238 -0.00708 -0.02873 D38 -1.77758 -0.00004 -0.00347 -0.00182 -0.00529 -1.78287 D39 -1.86304 -0.00014 -0.00405 -0.00302 -0.00707 -1.87012 D40 -2.13746 -0.00002 -0.00576 -0.00258 -0.00835 -2.14580 D41 2.38980 -0.00005 -0.00454 -0.00203 -0.00657 2.38324 D42 2.30434 -0.00015 -0.00512 -0.00323 -0.00834 2.29599 D43 2.12630 -0.00004 -0.00661 -0.00267 -0.00928 2.11702 D44 0.37037 -0.00007 -0.00538 -0.00211 -0.00750 0.36288 D45 0.28491 -0.00017 -0.00596 -0.00332 -0.00927 0.27563 D46 0.02623 0.00001 0.00474 0.00229 0.00703 0.03326 D47 2.56647 0.00002 0.00524 0.00180 0.00704 2.57351 D48 1.71830 -0.00003 0.00518 0.00218 0.00736 1.72566 D49 2.16266 0.00005 0.00645 0.00237 0.00882 2.17148 D50 -1.58028 0.00006 0.00695 0.00188 0.00883 -1.57145 D51 -2.42845 0.00001 0.00689 0.00226 0.00915 -2.41930 D52 -2.10541 0.00002 0.00664 0.00226 0.00890 -2.09652 D53 0.43483 0.00003 0.00714 0.00177 0.00891 0.44374 D54 -0.41334 -0.00002 0.00708 0.00215 0.00922 -0.40412 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.022294 0.001800 NO RMS Displacement 0.005100 0.001200 NO Predicted change in Energy=-2.338665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.251644 -0.867388 -0.367921 2 6 0 -4.569278 -0.432780 -0.097747 3 6 0 -5.416549 -1.206016 0.696797 4 6 0 -4.948617 -2.415600 1.226039 5 6 0 -3.646678 -2.846820 0.959354 6 6 0 -2.792880 -2.075334 0.160781 7 6 0 -2.439417 0.033932 -1.221767 8 6 0 -4.961785 0.859194 -0.715915 9 1 0 -6.432891 -0.876074 0.901702 10 1 0 -5.606239 -3.022423 1.846225 11 1 0 -3.291480 -3.789678 1.372624 12 1 0 -1.781377 -2.417016 -0.047404 13 1 0 -1.535362 0.400958 -0.706373 14 1 0 -5.270802 1.619593 0.022964 15 16 0 -3.484622 1.494679 -1.627610 16 8 0 -4.486983 2.264533 -2.879043 17 8 0 -3.754941 1.057717 -3.272339 18 1 0 -5.812272 0.749659 -1.424505 19 1 0 -2.085161 -0.469139 -2.139601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413520 0.000000 3 C 2.436207 1.395372 0.000000 4 C 2.795959 2.414101 1.400768 0.000000 5 C 2.415753 2.792176 2.427678 1.397181 0.000000 6 C 1.396111 2.433190 2.815434 2.428530 1.400672 7 C 1.483625 2.453069 3.752555 4.276452 3.809659 8 C 2.454948 1.485055 2.543159 3.807313 4.274409 9 H 3.425253 2.160663 1.088026 2.162962 3.413232 10 H 3.884680 3.400084 2.157893 1.088730 2.158068 11 H 3.401597 3.881176 3.412912 2.157702 1.089008 12 H 2.160038 3.422298 3.903183 3.413659 2.162786 13 H 2.160758 3.204714 4.428867 4.828822 4.216677 14 H 3.227207 2.172312 2.908497 4.223029 4.843909 15 S 2.687090 2.689248 4.053265 5.057358 5.056407 16 O 4.200086 3.875290 5.069066 6.242471 6.447119 17 O 3.520651 3.600383 4.862043 5.807254 5.758850 18 H 3.207496 2.168751 2.912247 4.217837 4.827758 19 H 2.158271 3.215793 4.436923 4.828625 4.206569 6 7 8 9 10 6 C 0.000000 7 C 2.546640 0.000000 8 C 3.752893 2.701719 0.000000 9 H 3.903444 4.613574 2.791414 0.000000 10 H 3.413604 5.364946 4.695405 2.486421 0.000000 11 H 2.157809 4.698603 5.363201 4.310373 2.484167 12 H 1.087762 2.796300 4.614700 4.991182 4.310675 13 H 2.909524 1.103474 3.456942 5.310604 5.899774 14 H 4.451020 3.475690 1.104374 2.889807 4.998510 15 S 4.052387 1.841451 1.848524 4.550844 6.080542 16 O 5.562820 3.451764 2.622887 5.286209 7.178635 17 O 4.746355 2.642647 2.833935 5.322930 6.802540 18 H 4.428369 3.453914 1.112396 2.905067 4.996872 19 H 2.893524 1.104987 3.473660 5.321455 5.899497 11 12 13 14 15 11 H 0.000000 12 H 2.486180 0.000000 13 H 4.996760 2.904435 0.000000 14 H 5.916038 5.336221 3.996313 0.000000 15 S 6.079731 4.549665 2.417543 2.435249 0.000000 16 O 7.493956 6.103720 4.111627 3.074405 1.778620 17 O 6.729615 5.135069 3.455727 3.670499 1.723121 18 H 5.897788 5.307764 4.350778 1.773455 2.452400 19 H 4.981657 2.874682 1.764508 4.380388 2.465199 16 17 18 19 16 O 0.000000 17 O 1.465256 0.000000 18 H 2.483327 2.782446 0.000000 19 H 3.713286 2.530326 3.985999 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816264 0.726382 0.113991 2 6 0 0.730307 -0.684454 0.127759 3 6 0 1.878511 -1.461220 -0.031377 4 6 0 3.117266 -0.830080 -0.202555 5 6 0 3.203739 0.564348 -0.217020 6 6 0 2.053925 1.348601 -0.059685 7 6 0 -0.466007 1.450688 0.293725 8 6 0 -0.632711 -1.245846 0.307789 9 1 0 1.814010 -2.547321 -0.026446 10 1 0 4.015797 -1.432055 -0.327459 11 1 0 4.170331 1.047169 -0.353116 12 1 0 2.125560 2.433885 -0.075591 13 1 0 -0.465340 2.091983 1.191720 14 1 0 -0.722242 -1.896062 1.195958 15 16 0 -1.785627 0.184782 0.510585 16 8 0 -3.122712 -0.675188 -0.287002 17 8 0 -2.493283 0.409831 -1.044317 18 1 0 -0.957263 -1.859421 -0.561473 19 1 0 -0.690629 2.117649 -0.558159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6237284 0.6399857 0.5533110 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0221927654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 -0.000170 -0.000024 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660428592292E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0019 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 0.000252131 -0.000047258 0.000113117 2 6 -0.000133206 0.000008579 0.000137478 3 6 0.000078226 0.000035553 -0.000083113 4 6 0.000057455 -0.000053677 -0.000001294 5 6 -0.000068254 0.000003416 0.000028717 6 6 -0.000115057 0.000087420 -0.000029703 7 6 0.000075061 -0.000162631 -0.000170569 8 6 0.000633043 0.000110665 -0.000564492 9 1 -0.000036505 0.000024009 0.000013111 10 1 -0.000030955 -0.000017053 0.000028081 11 1 0.000021171 -0.000043248 0.000009108 12 1 0.000052593 -0.000001397 -0.000009767 13 1 0.000077735 0.000044551 -0.000080840 14 1 -0.000067250 0.000128727 0.000061179 15 16 -0.000645985 0.000025655 0.001555740 16 8 0.000004791 0.000146943 -0.000061279 17 8 0.000029651 -0.000284595 -0.001053743 18 1 -0.000118718 0.000001322 0.000064604 19 1 -0.000065927 -0.000006982 0.000043666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555740 RMS 0.000298685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073322 RMS 0.000128023 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.49D-06 DEPred=-2.34D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 1.6422D+00 1.2555D-01 Trust test= 1.92D+00 RLast= 4.18D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00123 0.01097 0.01749 0.01815 0.02087 Eigenvalues --- 0.02125 0.02133 0.02187 0.02209 0.02240 Eigenvalues --- 0.02644 0.03998 0.05438 0.06525 0.07718 Eigenvalues --- 0.08059 0.08924 0.09388 0.10300 0.11303 Eigenvalues --- 0.13576 0.15626 0.16000 0.16001 0.16066 Eigenvalues --- 0.20988 0.22000 0.22518 0.23971 0.24509 Eigenvalues --- 0.30352 0.32814 0.33654 0.33803 0.33895 Eigenvalues --- 0.35155 0.35888 0.37189 0.37520 0.37814 Eigenvalues --- 0.38243 0.41923 0.44750 0.46714 0.47645 Eigenvalues --- 0.47933 0.58232 0.64418 0.98690 1.55356 Eigenvalues --- 1.65835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.06599118D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89636 -1.93893 -0.86896 1.34167 -0.43014 Iteration 1 RMS(Cart)= 0.00865638 RMS(Int)= 0.00003699 Iteration 2 RMS(Cart)= 0.00004492 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67117 0.00010 0.00010 -0.00005 0.00005 2.67122 R2 2.63827 -0.00006 -0.00007 -0.00006 -0.00014 2.63813 R3 2.80364 -0.00001 0.00026 -0.00008 0.00018 2.80382 R4 2.63687 -0.00005 -0.00011 -0.00007 -0.00018 2.63669 R5 2.80635 0.00009 -0.00011 -0.00001 -0.00012 2.80623 R6 2.64707 0.00007 0.00041 -0.00020 0.00022 2.64729 R7 2.05607 0.00004 -0.00022 0.00003 -0.00019 2.05588 R8 2.64029 -0.00002 -0.00026 -0.00012 -0.00037 2.63992 R9 2.05740 0.00004 -0.00002 -0.00006 -0.00008 2.05732 R10 2.64689 0.00006 0.00045 -0.00020 0.00025 2.64713 R11 2.05793 0.00005 -0.00006 -0.00005 -0.00010 2.05783 R12 2.05557 0.00005 -0.00032 0.00006 -0.00026 2.05531 R13 2.08526 0.00004 -0.00088 0.00004 -0.00084 2.08442 R14 3.47984 0.00013 0.00021 0.00003 0.00024 3.48007 R15 2.08812 -0.00005 0.00073 -0.00003 0.00071 2.08883 R16 2.08696 0.00015 -0.00108 0.00022 -0.00085 2.08611 R17 3.49320 -0.00059 0.00036 -0.00054 -0.00019 3.49302 R18 2.10212 0.00005 0.00054 -0.00005 0.00050 2.10262 R19 3.36111 0.00010 0.00077 0.00034 0.00111 3.36221 R20 3.25623 0.00107 -0.00030 0.00037 0.00007 3.25630 A1 2.09434 -0.00001 0.00031 -0.00009 0.00022 2.09456 A2 2.01921 -0.00009 0.00028 -0.00005 0.00022 2.01943 A3 2.16963 0.00011 -0.00059 0.00014 -0.00044 2.16919 A4 2.09956 -0.00002 0.00002 -0.00001 0.00002 2.09958 A5 2.02006 0.00000 -0.00017 -0.00001 -0.00020 2.01986 A6 2.16353 0.00001 0.00015 0.00002 0.00019 2.16372 A7 2.08382 0.00003 -0.00022 0.00003 -0.00019 2.08363 A8 2.10179 -0.00002 0.00049 -0.00006 0.00043 2.10222 A9 2.09757 -0.00001 -0.00027 0.00003 -0.00025 2.09733 A10 2.10096 -0.00002 0.00015 -0.00001 0.00014 2.10110 A11 2.08833 0.00000 -0.00039 0.00006 -0.00033 2.08800 A12 2.09388 0.00002 0.00024 -0.00005 0.00019 2.09408 A13 2.10231 -0.00001 0.00011 0.00000 0.00011 2.10242 A14 2.09291 0.00002 0.00024 -0.00005 0.00019 2.09310 A15 2.08796 0.00000 -0.00035 0.00005 -0.00030 2.08767 A16 2.08537 0.00003 -0.00037 0.00007 -0.00030 2.08507 A17 2.10002 -0.00003 0.00064 -0.00009 0.00055 2.10057 A18 2.09779 0.00000 -0.00027 0.00002 -0.00025 2.09754 A19 1.96252 0.00001 0.00152 0.00005 0.00159 1.96411 A20 1.87341 -0.00006 -0.00042 -0.00012 -0.00058 1.87283 A21 1.95732 0.00006 -0.00217 -0.00006 -0.00222 1.95509 A22 1.87981 -0.00001 0.00057 0.00026 0.00084 1.88064 A23 1.85118 -0.00002 0.00074 -0.00007 0.00068 1.85186 A24 1.93912 0.00002 -0.00012 -0.00005 -0.00017 1.93896 A25 1.97629 0.00000 0.00158 -0.00016 0.00143 1.97772 A26 1.86834 0.00005 -0.00012 -0.00002 -0.00017 1.86817 A27 1.96229 -0.00004 -0.00090 0.00004 -0.00085 1.96143 A28 1.89322 -0.00005 0.00065 0.00007 0.00073 1.89396 A29 1.85464 -0.00004 0.00002 -0.00022 -0.00020 1.85444 A30 1.90778 0.00008 -0.00129 0.00032 -0.00096 1.90682 A31 1.64303 0.00010 0.00002 0.00005 0.00003 1.64306 A32 2.52924 0.00000 -0.00026 -0.00021 -0.00047 2.52877 A33 1.66920 -0.00012 0.00007 -0.00038 -0.00030 1.66890 A34 1.61628 -0.00005 -0.00082 -0.00023 -0.00103 1.61526 A35 1.83198 0.00012 0.00125 -0.00068 0.00057 1.83255 A36 0.86290 0.00012 -0.00015 0.00015 0.00001 0.86291 D1 0.00024 0.00000 -0.00008 -0.00016 -0.00024 0.00000 D2 -3.13339 0.00001 -0.00049 -0.00027 -0.00076 -3.13414 D3 -3.14023 0.00000 0.00002 -0.00026 -0.00025 -3.14048 D4 0.00932 0.00001 -0.00039 -0.00037 -0.00076 0.00856 D5 -0.00188 0.00000 -0.00013 0.00019 0.00006 -0.00182 D6 3.13680 0.00000 -0.00028 0.00025 -0.00003 3.13677 D7 3.13850 0.00000 -0.00023 0.00030 0.00007 3.13857 D8 -0.00601 0.00000 -0.00038 0.00036 -0.00002 -0.00603 D9 2.08088 -0.00002 0.00882 0.00316 0.01197 2.09285 D10 0.01663 0.00002 0.00751 0.00289 0.01040 0.02703 D11 -2.11785 0.00000 0.00932 0.00307 0.01239 -2.10546 D12 -1.05955 -0.00002 0.00892 0.00305 0.01197 -1.04758 D13 -3.12379 0.00002 0.00761 0.00278 0.01039 -3.11340 D14 1.02491 0.00000 0.00942 0.00296 0.01238 1.03730 D15 0.00192 0.00000 0.00016 0.00003 0.00019 0.00211 D16 -3.13586 0.00000 0.00031 -0.00006 0.00025 -3.13560 D17 3.13486 -0.00001 0.00061 0.00014 0.00075 3.13561 D18 -0.00291 -0.00001 0.00076 0.00005 0.00081 -0.00210 D19 -2.11577 -0.00001 -0.00857 -0.00231 -0.01088 -2.12665 D20 -0.03022 -0.00004 -0.00690 -0.00234 -0.00923 -0.03945 D21 2.06502 0.00006 -0.00909 -0.00193 -0.01103 2.05399 D22 1.03411 0.00000 -0.00900 -0.00242 -0.01141 1.02269 D23 3.11966 -0.00003 -0.00732 -0.00244 -0.00977 3.10989 D24 -1.06829 0.00007 -0.00952 -0.00204 -0.01156 -1.07985 D25 -0.00245 0.00000 -0.00004 0.00008 0.00004 -0.00241 D26 -3.14120 0.00000 -0.00014 0.00006 -0.00008 -3.14129 D27 3.13533 0.00000 -0.00019 0.00016 -0.00002 3.13531 D28 -0.00342 0.00000 -0.00029 0.00015 -0.00015 -0.00357 D29 0.00082 0.00000 -0.00017 -0.00005 -0.00022 0.00060 D30 -3.13892 0.00000 -0.00044 -0.00001 -0.00044 -3.13936 D31 3.13956 0.00000 -0.00007 -0.00003 -0.00010 3.13947 D32 -0.00018 0.00000 -0.00033 0.00001 -0.00032 -0.00050 D33 0.00136 0.00000 0.00025 -0.00009 0.00017 0.00152 D34 -3.13733 0.00000 0.00040 -0.00014 0.00026 -3.13707 D35 3.14110 0.00000 0.00052 -0.00013 0.00039 3.14149 D36 0.00242 0.00000 0.00066 -0.00019 0.00048 0.00290 D37 -0.02873 -0.00004 -0.00963 -0.00355 -0.01319 -0.04192 D38 -1.78287 -0.00009 -0.00811 -0.00315 -0.01126 -1.79413 D39 -1.87012 -0.00016 -0.01091 -0.00283 -0.01374 -1.88385 D40 -2.14580 -0.00002 -0.01153 -0.00369 -0.01522 -2.16102 D41 2.38324 -0.00007 -0.01000 -0.00329 -0.01329 2.36995 D42 2.29599 -0.00014 -0.01280 -0.00297 -0.01577 2.28023 D43 2.11702 0.00000 -0.01269 -0.00373 -0.01643 2.10059 D44 0.36288 -0.00005 -0.01116 -0.00334 -0.01450 0.34838 D45 0.27563 -0.00012 -0.01396 -0.00301 -0.01698 0.25866 D46 0.03326 0.00005 0.00943 0.00336 0.01279 0.04605 D47 2.57351 0.00005 0.00901 0.00312 0.01213 2.58564 D48 1.72566 -0.00003 0.00964 0.00291 0.01255 1.73820 D49 2.17148 0.00005 0.01164 0.00319 0.01483 2.18631 D50 -1.57145 0.00005 0.01122 0.00295 0.01416 -1.55728 D51 -2.41930 -0.00003 0.01185 0.00274 0.01458 -2.40472 D52 -2.09652 0.00002 0.01133 0.00314 0.01448 -2.08204 D53 0.44374 0.00002 0.01091 0.00290 0.01381 0.45755 D54 -0.40412 -0.00006 0.01154 0.00269 0.01423 -0.38989 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.037845 0.001800 NO RMS Displacement 0.008657 0.001200 NO Predicted change in Energy=-1.599233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.252715 -0.869462 -0.368809 2 6 0 -4.570638 -0.435285 -0.099206 3 6 0 -5.416844 -1.207087 0.697696 4 6 0 -4.947297 -2.414808 1.230058 5 6 0 -3.645182 -2.845363 0.964185 6 6 0 -2.792318 -2.075355 0.162962 7 6 0 -2.441455 0.029997 -1.225696 8 6 0 -4.964033 0.855008 -0.720160 9 1 0 -6.433438 -0.878012 0.902209 10 1 0 -5.604193 -3.020382 1.852157 11 1 0 -3.288589 -3.786446 1.380150 12 1 0 -1.780801 -2.416962 -0.044555 13 1 0 -1.531159 0.390355 -0.717588 14 1 0 -5.283935 1.614026 0.014823 15 16 0 -3.482530 1.497004 -1.619973 16 8 0 -4.480808 2.280456 -2.867058 17 8 0 -3.746857 1.077743 -3.270314 18 1 0 -5.807459 0.740587 -1.436786 19 1 0 -2.098730 -0.474016 -2.147833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413547 0.000000 3 C 2.436160 1.395276 0.000000 4 C 2.795724 2.413985 1.400883 0.000000 5 C 2.415593 2.792086 2.427705 1.396986 0.000000 6 C 1.396039 2.433307 2.815665 2.428550 1.400803 7 C 1.483720 2.453342 3.752699 4.276335 3.809493 8 C 2.454761 1.484992 2.543145 3.807273 4.274241 9 H 3.425282 2.160755 1.087924 2.162832 3.413017 10 H 3.884404 3.399820 2.157758 1.088687 2.157974 11 H 3.401315 3.881034 3.412962 2.157598 1.088955 12 H 2.160192 3.422458 3.903273 3.413406 2.162638 13 H 2.161606 3.209752 4.433215 4.830347 4.215130 14 H 3.231213 2.172895 2.905625 4.221567 4.844889 15 S 2.686706 2.688950 4.052809 5.056727 5.055737 16 O 4.203741 3.878701 5.074109 6.248957 6.453736 17 O 3.529096 3.608850 4.873849 5.821711 5.773395 18 H 3.203053 2.168299 2.915823 4.220006 4.826918 19 H 2.157078 3.210717 4.432190 4.826091 4.207072 6 7 8 9 10 6 C 0.000000 7 C 2.546367 0.000000 8 C 3.752770 2.701780 0.000000 9 H 3.903572 4.613934 2.791879 0.000000 10 H 3.413663 5.364784 4.695239 2.485920 0.000000 11 H 2.157699 4.698224 5.362976 4.310161 2.484283 12 H 1.087624 2.796277 4.614672 4.991168 4.310448 13 H 2.906134 1.103028 3.464179 5.316468 5.901383 14 H 4.454395 3.482489 1.103922 2.884279 4.995608 15 S 4.051790 1.841576 1.848424 4.550819 6.079795 16 O 5.568223 3.452187 2.621942 5.291130 7.185532 17 O 4.758210 2.642406 2.834505 5.334102 6.817920 18 H 4.424907 3.446662 1.112660 2.912492 5.000335 19 H 2.895708 1.105362 3.466197 5.315606 5.896793 11 12 13 14 15 11 H 0.000000 12 H 2.485699 0.000000 13 H 4.993469 2.897640 0.000000 14 H 5.916977 5.340818 4.014613 0.000000 15 S 6.078914 4.549391 2.418020 2.435428 0.000000 16 O 7.501164 6.109197 4.110125 3.065025 1.779206 17 O 6.745159 5.146248 3.449381 3.666379 1.723159 18 H 5.896937 5.303055 4.350476 1.773173 2.451737 19 H 4.983435 2.880954 1.764901 4.379787 2.465454 16 17 18 19 16 O 0.000000 17 O 1.465543 0.000000 18 H 2.485332 2.778773 0.000000 19 H 3.711967 2.526707 3.966802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817569 0.726124 0.109595 2 6 0 0.731681 -0.684759 0.121723 3 6 0 1.880544 -1.461248 -0.033113 4 6 0 3.119997 -0.829580 -0.198118 5 6 0 3.206387 0.564676 -0.210673 6 6 0 2.055754 1.348852 -0.057833 7 6 0 -0.465506 1.450486 0.284074 8 6 0 -0.632021 -1.246131 0.296021 9 1 0 1.816545 -2.547282 -0.029733 10 1 0 4.018996 -1.431485 -0.319564 11 1 0 4.173443 1.047895 -0.341529 12 1 0 2.127700 2.433994 -0.072522 13 1 0 -0.466192 2.100518 1.175212 14 1 0 -0.723707 -1.905827 1.176384 15 16 0 -1.782965 0.184057 0.511807 16 8 0 -3.126597 -0.676212 -0.275699 17 8 0 -2.505718 0.412224 -1.035721 18 1 0 -0.956993 -1.849585 -0.580476 19 1 0 -0.690261 2.108236 -0.575390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6318477 0.6390704 0.5522107 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9749727259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 -0.000298 -0.000044 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660346992201E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0019 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 0.000393064 0.000008968 0.000141809 2 6 -0.000110155 0.000066897 0.000188414 3 6 0.000132132 -0.000042545 -0.000081717 4 6 -0.000057642 0.000003589 0.000006964 5 6 0.000059809 -0.000003431 -0.000010779 6 6 -0.000264104 0.000059199 0.000027520 7 6 -0.000165989 -0.000345332 -0.000424117 8 6 0.000580213 -0.000066160 -0.000869554 9 1 -0.000071695 0.000067596 0.000013364 10 1 -0.000037605 -0.000046567 0.000050274 11 1 0.000016242 -0.000082125 0.000022771 12 1 0.000116120 0.000013859 -0.000032490 13 1 0.000164045 0.000069621 0.000001601 14 1 -0.000090783 0.000224864 0.000201680 15 16 -0.000660312 0.000133884 0.001462040 16 8 0.000206312 -0.000083757 -0.000031192 17 8 -0.000084193 -0.000127969 -0.000942061 18 1 -0.000133050 0.000041052 0.000152986 19 1 0.000007589 0.000108357 0.000122487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462040 RMS 0.000312032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946303 RMS 0.000125669 Search for a local minimum. Step number 21 out of a maximum of 114 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -8.16D-06 DEPred=-1.60D-06 R= 5.10D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 1.6422D+00 2.1501D-01 Trust test= 5.10D+00 RLast= 7.17D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00071 0.01053 0.01701 0.01769 0.02089 Eigenvalues --- 0.02125 0.02134 0.02187 0.02210 0.02251 Eigenvalues --- 0.02543 0.03826 0.04946 0.06732 0.07781 Eigenvalues --- 0.08164 0.08831 0.09454 0.10441 0.11467 Eigenvalues --- 0.13792 0.15731 0.16000 0.16001 0.16148 Eigenvalues --- 0.20808 0.22000 0.22850 0.23928 0.24594 Eigenvalues --- 0.29652 0.32780 0.33654 0.33803 0.33904 Eigenvalues --- 0.35051 0.35791 0.37235 0.37627 0.37781 Eigenvalues --- 0.38379 0.41923 0.44593 0.46760 0.47622 Eigenvalues --- 0.47799 0.59600 0.66216 0.86006 1.41854 Eigenvalues --- 1.71855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.45252778D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.17720 -1.74650 -3.77165 4.12780 -0.78685 Iteration 1 RMS(Cart)= 0.01550747 RMS(Int)= 0.00012311 Iteration 2 RMS(Cart)= 0.00014527 RMS(Int)= 0.00002856 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67122 0.00012 0.00061 0.00005 0.00067 2.67188 R2 2.63813 -0.00005 -0.00060 0.00012 -0.00048 2.63765 R3 2.80382 -0.00003 0.00012 0.00000 0.00013 2.80396 R4 2.63669 -0.00002 -0.00063 0.00016 -0.00047 2.63622 R5 2.80623 0.00011 0.00002 0.00002 0.00004 2.80627 R6 2.64729 0.00006 0.00015 0.00048 0.00063 2.64792 R7 2.05588 0.00009 0.00002 0.00005 0.00007 2.05595 R8 2.63992 0.00008 -0.00104 0.00057 -0.00045 2.63947 R9 2.05732 0.00008 0.00000 0.00011 0.00011 2.05743 R10 2.64713 0.00005 0.00018 0.00045 0.00063 2.64776 R11 2.05783 0.00008 0.00001 0.00010 0.00011 2.05794 R12 2.05531 0.00011 0.00001 0.00006 0.00007 2.05538 R13 2.08442 0.00016 -0.00094 0.00042 -0.00051 2.08391 R14 3.48007 0.00012 0.00107 -0.00049 0.00058 3.48065 R15 2.08883 -0.00015 0.00053 -0.00014 0.00039 2.08922 R16 2.08611 0.00032 -0.00016 0.00030 0.00014 2.08625 R17 3.49302 -0.00054 -0.00128 -0.00065 -0.00194 3.49108 R18 2.10262 0.00000 0.00072 -0.00031 0.00041 2.10303 R19 3.36221 -0.00013 0.00186 -0.00015 0.00172 3.36393 R20 3.25630 0.00095 0.00185 -0.00036 0.00149 3.25778 A1 2.09456 -0.00004 -0.00012 0.00004 -0.00006 2.09450 A2 2.01943 -0.00011 0.00006 -0.00014 -0.00015 2.01928 A3 2.16919 0.00015 0.00005 0.00010 0.00021 2.16940 A4 2.09958 -0.00001 -0.00014 0.00011 -0.00002 2.09956 A5 2.01986 0.00002 -0.00010 -0.00017 -0.00034 2.01952 A6 2.16372 0.00000 0.00024 0.00006 0.00036 2.16409 A7 2.08363 0.00006 0.00008 0.00001 0.00007 2.08370 A8 2.10222 -0.00007 0.00035 -0.00007 0.00029 2.10251 A9 2.09733 0.00001 -0.00042 0.00005 -0.00036 2.09696 A10 2.10110 -0.00004 0.00006 -0.00012 -0.00005 2.10105 A11 2.08800 0.00003 -0.00047 0.00008 -0.00039 2.08761 A12 2.09408 0.00001 0.00040 0.00005 0.00045 2.09452 A13 2.10242 -0.00004 0.00007 -0.00010 -0.00003 2.10239 A14 2.09310 0.00001 0.00039 0.00005 0.00044 2.09354 A15 2.08767 0.00003 -0.00046 0.00005 -0.00041 2.08726 A16 2.08507 0.00008 0.00005 0.00006 0.00009 2.08517 A17 2.10057 -0.00009 0.00034 -0.00010 0.00025 2.10082 A18 2.09754 0.00001 -0.00039 0.00004 -0.00034 2.09720 A19 1.96411 -0.00004 0.00245 -0.00041 0.00207 1.96618 A20 1.87283 -0.00003 -0.00112 -0.00001 -0.00126 1.87157 A21 1.95509 0.00012 -0.00233 0.00044 -0.00186 1.95324 A22 1.88064 -0.00002 0.00052 -0.00012 0.00045 1.88109 A23 1.85186 -0.00004 0.00073 -0.00048 0.00023 1.85209 A24 1.93896 0.00000 -0.00012 0.00058 0.00050 1.93946 A25 1.97772 -0.00003 0.00158 -0.00019 0.00142 1.97913 A26 1.86817 0.00003 -0.00041 0.00003 -0.00049 1.86768 A27 1.96143 -0.00002 -0.00077 0.00016 -0.00057 1.96087 A28 1.89396 -0.00006 -0.00007 0.00002 -0.00002 1.89394 A29 1.85444 -0.00006 -0.00156 -0.00032 -0.00190 1.85254 A30 1.90682 0.00014 0.00128 0.00032 0.00164 1.90847 A31 1.64306 0.00009 0.00030 0.00004 0.00021 1.64326 A32 2.52877 -0.00012 -0.00211 0.00006 -0.00205 2.52673 A33 1.66890 -0.00003 -0.00145 0.00025 -0.00118 1.66772 A34 1.61526 0.00000 -0.00104 0.00036 -0.00060 1.61466 A35 1.83255 0.00008 0.00238 0.00070 0.00309 1.83564 A36 0.86291 -0.00009 -0.00036 -0.00018 -0.00054 0.86236 D1 0.00000 0.00001 -0.00017 0.00002 -0.00016 -0.00016 D2 -3.13414 0.00002 -0.00015 -0.00003 -0.00019 -3.13433 D3 -3.14048 0.00000 -0.00174 0.00033 -0.00142 3.14129 D4 0.00856 0.00002 -0.00172 0.00029 -0.00144 0.00712 D5 -0.00182 0.00000 -0.00005 0.00020 0.00015 -0.00166 D6 3.13677 0.00000 -0.00004 0.00025 0.00021 3.13698 D7 3.13857 0.00000 0.00166 -0.00014 0.00153 3.14009 D8 -0.00603 0.00001 0.00167 -0.00010 0.00158 -0.00445 D9 2.09285 -0.00002 0.01859 0.00232 0.02090 2.11375 D10 0.02703 0.00004 0.01725 0.00272 0.01996 0.04699 D11 -2.10546 -0.00001 0.01959 0.00173 0.02133 -2.08412 D12 -1.04758 -0.00003 0.01695 0.00265 0.01958 -1.02800 D13 -3.11340 0.00004 0.01560 0.00305 0.01864 -3.09476 D14 1.03730 -0.00002 0.01795 0.00206 0.02002 1.05731 D15 0.00211 -0.00001 0.00019 -0.00018 0.00002 0.00212 D16 -3.13560 -0.00001 0.00000 -0.00019 -0.00020 -3.13580 D17 3.13561 -0.00002 0.00017 -0.00013 0.00004 3.13565 D18 -0.00210 -0.00002 -0.00003 -0.00015 -0.00017 -0.00227 D19 -2.12665 -0.00001 -0.01525 -0.00306 -0.01829 -2.14494 D20 -0.03945 -0.00007 -0.01466 -0.00313 -0.01779 -0.05724 D21 2.05399 0.00010 -0.01378 -0.00262 -0.01641 2.03758 D22 1.02269 0.00001 -0.01522 -0.00310 -0.01831 1.00438 D23 3.10989 -0.00006 -0.01463 -0.00317 -0.01781 3.09208 D24 -1.07985 0.00011 -0.01376 -0.00266 -0.01644 -1.09629 D25 -0.00241 0.00000 0.00001 0.00012 0.00013 -0.00228 D26 -3.14129 0.00000 -0.00011 -0.00003 -0.00014 -3.14143 D27 3.13531 0.00000 0.00021 0.00014 0.00035 3.13566 D28 -0.00357 0.00000 0.00008 -0.00001 0.00007 -0.00350 D29 0.00060 0.00000 -0.00024 0.00010 -0.00014 0.00046 D30 -3.13936 0.00001 -0.00005 -0.00019 -0.00024 -3.13960 D31 3.13947 0.00001 -0.00011 0.00025 0.00014 3.13960 D32 -0.00050 0.00001 0.00007 -0.00004 0.00004 -0.00046 D33 0.00152 0.00000 0.00025 -0.00026 -0.00001 0.00152 D34 -3.13707 -0.00001 0.00024 -0.00030 -0.00006 -3.13713 D35 3.14149 -0.00001 0.00007 0.00003 0.00010 3.14159 D36 0.00290 -0.00001 0.00006 -0.00002 0.00004 0.00294 D37 -0.04192 -0.00008 -0.02155 -0.00380 -0.02537 -0.06728 D38 -1.79413 -0.00016 -0.01943 -0.00452 -0.02393 -1.81806 D39 -1.88385 -0.00016 -0.02385 -0.00454 -0.02839 -1.91224 D40 -2.16102 0.00000 -0.02413 -0.00324 -0.02737 -2.18839 D41 2.36995 -0.00009 -0.02200 -0.00395 -0.02593 2.34402 D42 2.28023 -0.00009 -0.02642 -0.00398 -0.03039 2.24984 D43 2.10059 0.00005 -0.02525 -0.00291 -0.02818 2.07241 D44 0.34838 -0.00003 -0.02312 -0.00363 -0.02674 0.32164 D45 0.25866 -0.00003 -0.02754 -0.00365 -0.03120 0.22745 D46 0.04605 0.00008 0.02068 0.00394 0.02463 0.07068 D47 2.58564 -0.00003 0.01838 0.00408 0.02246 2.60810 D48 1.73820 0.00008 0.01950 0.00428 0.02378 1.76198 D49 2.18631 0.00003 0.02230 0.00373 0.02603 2.21234 D50 -1.55728 -0.00007 0.02000 0.00388 0.02387 -1.53342 D51 -2.40472 0.00003 0.02112 0.00408 0.02518 -2.37954 D52 -2.08204 0.00001 0.02109 0.00354 0.02465 -2.05739 D53 0.45755 -0.00010 0.01879 0.00368 0.02249 0.48004 D54 -0.38989 0.00001 0.01991 0.00389 0.02380 -0.36608 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.070802 0.001800 NO RMS Displacement 0.015515 0.001200 NO Predicted change in Energy=-2.326603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254181 -0.873291 -0.370188 2 6 0 -4.572944 -0.439874 -0.101634 3 6 0 -5.417094 -1.209049 0.699540 4 6 0 -4.945090 -2.413665 1.237619 5 6 0 -3.642632 -2.843204 0.973048 6 6 0 -2.791483 -2.075505 0.167217 7 6 0 -2.445809 0.022563 -1.233675 8 6 0 -4.968482 0.846791 -0.728780 9 1 0 -6.434104 -0.880832 0.903565 10 1 0 -5.600857 -3.016912 1.863263 11 1 0 -3.283643 -3.781518 1.393344 12 1 0 -1.779513 -2.416643 -0.039065 13 1 0 -1.524623 0.372171 -0.738436 14 1 0 -5.306705 1.603980 -0.000033 15 16 0 -3.479871 1.500619 -1.605952 16 8 0 -4.468697 2.308433 -2.846302 17 8 0 -3.729702 1.115210 -3.267587 18 1 0 -5.801242 0.724350 -1.456801 19 1 0 -2.122308 -0.481628 -2.162880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413899 0.000000 3 C 2.436236 1.395027 0.000000 4 C 2.795885 2.414113 1.401219 0.000000 5 C 2.415726 2.792207 2.427753 1.396746 0.000000 6 C 1.395783 2.433346 2.815661 2.428608 1.401135 7 C 1.483789 2.453583 3.752696 4.276554 3.809807 8 C 2.454812 1.485015 2.543193 3.807604 4.274361 9 H 3.425553 2.160737 1.087962 2.162945 3.412924 10 H 3.884624 3.399787 2.157866 1.088746 2.158079 11 H 3.401278 3.881216 3.413293 2.157702 1.089015 12 H 2.160144 3.422687 3.903308 3.413328 2.162761 13 H 2.162904 3.218260 4.440649 4.833764 4.213523 14 H 3.238324 2.173951 2.900814 4.219481 4.847006 15 S 2.685796 2.687619 4.050979 5.055135 5.054358 16 O 4.210648 3.885519 5.083811 6.261276 6.466002 17 O 3.546150 3.626652 4.897711 5.850386 5.801690 18 H 3.196984 2.168089 2.921543 4.223747 4.826097 19 H 2.155987 3.202515 4.424727 4.823304 4.209807 6 7 8 9 10 6 C 0.000000 7 C 2.546346 0.000000 8 C 3.752592 2.701509 0.000000 9 H 3.903606 4.614154 2.792361 0.000000 10 H 3.414001 5.365050 4.695401 2.485590 0.000000 11 H 2.157797 4.698321 5.363146 4.310367 2.484940 12 H 1.087662 2.796564 4.614675 4.991240 4.310666 13 H 2.901079 1.102756 3.476423 5.326273 5.905117 14 H 4.460148 3.493921 1.103994 2.874336 4.991096 15 S 4.050514 1.841881 1.847400 4.549339 6.078003 16 O 5.577925 3.452223 2.621084 5.300541 7.198686 17 O 4.781087 2.641790 2.837634 5.356910 6.848451 18 H 4.419872 3.435291 1.112877 2.923774 5.005999 19 H 2.901308 1.105569 3.452831 5.306038 5.893878 11 12 13 14 15 11 H 0.000000 12 H 2.485374 0.000000 13 H 4.989165 2.886446 0.000000 14 H 5.919279 5.348646 4.045582 0.000000 15 S 6.077438 4.548768 2.418464 2.434540 0.000000 16 O 7.514416 6.118711 4.106066 3.049551 1.780115 17 O 6.775042 5.167260 3.436725 3.660976 1.723945 18 H 5.896141 5.296236 4.350810 1.772142 2.452265 19 H 4.988457 2.893507 1.765004 4.378133 2.466262 16 17 18 19 16 O 0.000000 17 O 1.465393 0.000000 18 H 2.493132 2.779028 0.000000 19 H 3.709049 2.520711 3.935414 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819965 0.726095 0.102274 2 6 0 0.734486 -0.685192 0.110881 3 6 0 1.884627 -1.460796 -0.036477 4 6 0 3.125436 -0.828272 -0.190494 5 6 0 3.211417 0.565796 -0.199376 6 6 0 2.059032 1.349405 -0.053957 7 6 0 -0.465113 1.449495 0.266280 8 6 0 -0.630543 -1.246935 0.273396 9 1 0 1.821359 -2.546916 -0.035650 10 1 0 4.025382 -1.430052 -0.305934 11 1 0 4.179165 1.050077 -0.321404 12 1 0 2.131051 2.434616 -0.065739 13 1 0 -0.469020 2.114283 1.146116 14 1 0 -0.725907 -1.923131 1.140844 15 16 0 -1.777551 0.181145 0.513906 16 8 0 -3.133682 -0.677471 -0.255833 17 8 0 -2.530228 0.418490 -1.018782 18 1 0 -0.954698 -1.834742 -0.614243 19 1 0 -0.691071 2.091821 -0.604720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6470208 0.6372636 0.5501216 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8702066995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000740 -0.000577 -0.000141 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.660217391112E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0019 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 0.000273859 0.000099893 0.000094051 2 6 0.000014322 0.000067407 0.000133786 3 6 0.000132826 -0.000167058 0.000010432 4 6 -0.000138907 0.000127714 -0.000025332 5 6 0.000178048 0.000049879 -0.000083352 6 6 -0.000297959 -0.000057892 0.000128184 7 6 -0.000319546 -0.000381673 -0.000437627 8 6 0.000301336 -0.000176195 -0.000821222 9 1 -0.000053390 0.000068619 -0.000001550 10 1 -0.000002324 -0.000044688 0.000029405 11 1 -0.000014845 -0.000056500 0.000018910 12 1 0.000101166 0.000025897 -0.000036765 13 1 0.000190904 0.000042495 0.000063095 14 1 -0.000066101 0.000184579 0.000253487 15 16 -0.000556081 0.000283040 0.000726303 16 8 0.000318340 -0.000167072 0.000171237 17 8 -0.000082226 -0.000121181 -0.000530937 18 1 -0.000048864 0.000058120 0.000166896 19 1 0.000069441 0.000164617 0.000140998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821222 RMS 0.000237649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550755 RMS 0.000094828 Search for a local minimum. Step number 22 out of a maximum of 114 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.30D-05 DEPred=-2.33D-07 R= 5.57D+01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.6422D+00 3.8430D-01 Trust test= 5.57D+01 RLast= 1.28D-01 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00058 0.01017 0.01604 0.01765 0.02090 Eigenvalues --- 0.02125 0.02134 0.02187 0.02210 0.02246 Eigenvalues --- 0.02505 0.03718 0.04775 0.06835 0.07805 Eigenvalues --- 0.08166 0.08687 0.09516 0.10443 0.11672 Eigenvalues --- 0.13621 0.15941 0.16000 0.16002 0.16352 Eigenvalues --- 0.20646 0.22000 0.23102 0.23893 0.24761 Eigenvalues --- 0.28395 0.32950 0.33654 0.33803 0.33889 Eigenvalues --- 0.34886 0.35656 0.37284 0.37692 0.37773 Eigenvalues --- 0.38485 0.41913 0.42761 0.45930 0.47655 Eigenvalues --- 0.47820 0.50662 0.64484 0.84139 1.39720 Eigenvalues --- 1.72836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.50641398D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01476 -1.28403 -1.79986 3.40304 -1.33392 Iteration 1 RMS(Cart)= 0.00838726 RMS(Int)= 0.00003628 Iteration 2 RMS(Cart)= 0.00004331 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67188 0.00001 0.00061 -0.00017 0.00044 2.67232 R2 2.63765 -0.00001 -0.00036 0.00009 -0.00026 2.63738 R3 2.80396 -0.00007 -0.00011 -0.00013 -0.00023 2.80372 R4 2.63622 0.00001 -0.00028 0.00004 -0.00024 2.63598 R5 2.80627 0.00006 0.00021 0.00001 0.00022 2.80649 R6 2.64792 -0.00008 0.00048 -0.00053 -0.00004 2.64788 R7 2.05595 0.00007 0.00037 -0.00008 0.00029 2.05625 R8 2.63947 0.00009 0.00012 -0.00019 -0.00007 2.63940 R9 2.05743 0.00004 0.00028 -0.00016 0.00011 2.05755 R10 2.64776 -0.00009 0.00043 -0.00050 -0.00008 2.64768 R11 2.05794 0.00005 0.00031 -0.00016 0.00015 2.05809 R12 2.05538 0.00009 0.00047 -0.00006 0.00041 2.05579 R13 2.08391 0.00020 0.00045 0.00015 0.00060 2.08451 R14 3.48065 0.00009 0.00029 0.00004 0.00033 3.48098 R15 2.08922 -0.00017 -0.00043 -0.00010 -0.00053 2.08869 R16 2.08625 0.00031 0.00131 0.00013 0.00144 2.08769 R17 3.49108 -0.00034 -0.00225 -0.00026 -0.00251 3.48857 R18 2.10303 -0.00008 -0.00010 -0.00022 -0.00032 2.10271 R19 3.36393 -0.00037 0.00081 -0.00030 0.00051 3.36444 R20 3.25778 0.00055 0.00174 0.00009 0.00183 3.25961 A1 2.09450 -0.00005 -0.00037 -0.00003 -0.00040 2.09410 A2 2.01928 -0.00007 -0.00049 0.00004 -0.00045 2.01883 A3 2.16940 0.00012 0.00086 -0.00001 0.00084 2.17025 A4 2.09956 -0.00001 -0.00002 -0.00001 -0.00003 2.09953 A5 2.01952 0.00003 -0.00018 0.00003 -0.00015 2.01937 A6 2.16409 -0.00002 0.00019 -0.00001 0.00017 2.16426 A7 2.08370 0.00005 0.00035 -0.00009 0.00027 2.08397 A8 2.10251 -0.00007 -0.00033 -0.00001 -0.00034 2.10217 A9 2.09696 0.00003 -0.00002 0.00010 0.00008 2.09704 A10 2.10105 -0.00003 -0.00029 0.00012 -0.00017 2.10088 A11 2.08761 0.00005 0.00005 0.00012 0.00017 2.08778 A12 2.09452 -0.00002 0.00024 -0.00024 0.00000 2.09452 A13 2.10239 -0.00002 -0.00022 0.00011 -0.00011 2.10227 A14 2.09354 -0.00002 0.00024 -0.00024 -0.00001 2.09353 A15 2.08726 0.00004 -0.00002 0.00014 0.00012 2.08738 A16 2.08517 0.00007 0.00054 -0.00010 0.00044 2.08561 A17 2.10082 -0.00009 -0.00054 0.00001 -0.00054 2.10028 A18 2.09720 0.00002 0.00000 0.00009 0.00009 2.09729 A19 1.96618 -0.00006 0.00031 -0.00010 0.00020 1.96638 A20 1.87157 -0.00001 -0.00069 -0.00015 -0.00085 1.87073 A21 1.95324 0.00013 0.00059 0.00028 0.00087 1.95411 A22 1.88109 0.00000 -0.00027 0.00024 -0.00002 1.88107 A23 1.85209 -0.00005 -0.00057 -0.00034 -0.00091 1.85118 A24 1.93946 0.00000 0.00064 0.00008 0.00073 1.94018 A25 1.97913 -0.00006 -0.00033 -0.00047 -0.00080 1.97833 A26 1.86768 0.00000 -0.00030 -0.00011 -0.00041 1.86727 A27 1.96087 0.00001 0.00032 0.00026 0.00058 1.96145 A28 1.89394 -0.00003 -0.00074 0.00020 -0.00055 1.89339 A29 1.85254 -0.00003 -0.00194 0.00012 -0.00182 1.85072 A30 1.90847 0.00011 0.00314 0.00002 0.00317 1.91164 A31 1.64326 0.00004 0.00017 0.00005 0.00022 1.64348 A32 2.52673 -0.00008 -0.00156 -0.00028 -0.00184 2.52489 A33 1.66772 -0.00004 -0.00116 -0.00033 -0.00149 1.66623 A34 1.61466 0.00002 0.00049 -0.00002 0.00048 1.61513 A35 1.83564 -0.00001 0.00175 -0.00017 0.00157 1.83721 A36 0.86236 -0.00005 -0.00031 0.00004 -0.00028 0.86209 D1 -0.00016 0.00001 0.00000 -0.00015 -0.00015 -0.00030 D2 -3.13433 0.00002 0.00054 -0.00047 0.00007 -3.13426 D3 3.14129 0.00000 -0.00137 0.00004 -0.00133 3.13996 D4 0.00712 0.00001 -0.00084 -0.00027 -0.00111 0.00600 D5 -0.00166 0.00000 0.00026 0.00004 0.00030 -0.00137 D6 3.13698 0.00000 0.00047 -0.00004 0.00043 3.13740 D7 3.14009 0.00001 0.00176 -0.00017 0.00159 -3.14151 D8 -0.00445 0.00001 0.00197 -0.00025 0.00171 -0.00274 D9 2.11375 0.00000 0.01018 0.00139 0.01157 2.12531 D10 0.04699 0.00005 0.01078 0.00125 0.01202 0.05901 D11 -2.08412 -0.00002 0.01006 0.00108 0.01115 -2.07298 D12 -1.02800 0.00000 0.00874 0.00159 0.01033 -1.01767 D13 -3.09476 0.00004 0.00934 0.00145 0.01078 -3.08398 D14 1.05731 -0.00002 0.00862 0.00128 0.00991 1.06722 D15 0.00212 0.00000 -0.00021 0.00011 -0.00010 0.00203 D16 -3.13580 -0.00001 -0.00058 0.00021 -0.00038 -3.13617 D17 3.13565 -0.00002 -0.00079 0.00045 -0.00033 3.13532 D18 -0.00227 -0.00002 -0.00116 0.00055 -0.00061 -0.00288 D19 -2.14494 -0.00001 -0.00823 -0.00073 -0.00896 -2.15390 D20 -0.05724 -0.00007 -0.00955 -0.00085 -0.01039 -0.06764 D21 2.03758 0.00007 -0.00568 -0.00074 -0.00641 2.03116 D22 1.00438 0.00001 -0.00767 -0.00106 -0.00874 0.99565 D23 3.09208 -0.00006 -0.00899 -0.00118 -0.01017 3.08191 D24 -1.09629 0.00009 -0.00512 -0.00107 -0.00619 -1.10248 D25 -0.00228 0.00000 0.00015 0.00004 0.00019 -0.00209 D26 -3.14143 0.00000 -0.00010 0.00026 0.00016 -3.14127 D27 3.13566 0.00000 0.00052 -0.00006 0.00047 3.13612 D28 -0.00350 0.00000 0.00028 0.00016 0.00044 -0.00306 D29 0.00046 0.00000 0.00012 -0.00015 -0.00004 0.00042 D30 -3.13960 0.00001 0.00016 0.00020 0.00036 -3.13925 D31 3.13960 0.00000 0.00036 -0.00037 -0.00001 3.13960 D32 -0.00046 0.00001 0.00040 -0.00002 0.00038 -0.00008 D33 0.00152 0.00000 -0.00032 0.00011 -0.00021 0.00131 D34 -3.13713 -0.00001 -0.00053 0.00019 -0.00033 -3.13746 D35 3.14159 -0.00001 -0.00036 -0.00024 -0.00060 3.14099 D36 0.00294 -0.00001 -0.00057 -0.00016 -0.00072 0.00222 D37 -0.06728 -0.00008 -0.01369 -0.00146 -0.01515 -0.08244 D38 -1.81806 -0.00015 -0.01430 -0.00141 -0.01570 -1.83376 D39 -1.91224 -0.00008 -0.01536 -0.00126 -0.01662 -1.92886 D40 -2.18839 0.00000 -0.01351 -0.00139 -0.01491 -2.20329 D41 2.34402 -0.00007 -0.01412 -0.00133 -0.01545 2.32857 D42 2.24984 0.00000 -0.01518 -0.00118 -0.01637 2.23347 D43 2.07241 0.00006 -0.01301 -0.00117 -0.01419 2.05822 D44 0.32164 -0.00001 -0.01362 -0.00111 -0.01474 0.30690 D45 0.22745 0.00007 -0.01469 -0.00096 -0.01565 0.21180 D46 0.07068 0.00009 0.01326 0.00132 0.01458 0.08526 D47 2.60810 0.00001 0.01180 0.00104 0.01284 2.62094 D48 1.76198 0.00006 0.01229 0.00097 0.01326 1.77524 D49 2.21234 0.00000 0.01225 0.00080 0.01305 2.22540 D50 -1.53342 -0.00007 0.01079 0.00052 0.01131 -1.52211 D51 -2.37954 -0.00003 0.01129 0.00045 0.01173 -2.36780 D52 -2.05739 0.00001 0.01123 0.00106 0.01229 -2.04510 D53 0.48004 -0.00007 0.00977 0.00077 0.01055 0.49058 D54 -0.36608 -0.00002 0.01026 0.00071 0.01097 -0.35511 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.037781 0.001800 NO RMS Displacement 0.008391 0.001200 NO Predicted change in Energy=-1.624696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254717 -0.875488 -0.371064 2 6 0 -4.574047 -0.442564 -0.103266 3 6 0 -5.417048 -1.210251 0.700322 4 6 0 -4.943987 -2.412930 1.241735 5 6 0 -3.641197 -2.841921 0.978108 6 6 0 -2.791103 -2.075561 0.169962 7 6 0 -2.448698 0.018178 -1.238795 8 6 0 -4.971018 0.841877 -0.734334 9 1 0 -6.434302 -0.881979 0.903872 10 1 0 -5.599073 -3.015105 1.869228 11 1 0 -3.281303 -3.778955 1.400690 12 1 0 -1.778501 -2.416015 -0.035485 13 1 0 -1.521512 0.362122 -0.750121 14 1 0 -5.318325 1.597918 -0.007512 15 16 0 -3.479039 1.502283 -1.597951 16 8 0 -4.461116 2.323824 -2.835032 17 8 0 -3.720188 1.135203 -3.266011 18 1 0 -5.799370 0.716036 -1.466531 19 1 0 -2.134433 -0.484675 -2.171553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414132 0.000000 3 C 2.436310 1.394901 0.000000 4 C 2.796155 2.414172 1.401196 0.000000 5 C 2.415882 2.792220 2.427582 1.396708 0.000000 6 C 1.395643 2.433150 2.815249 2.428461 1.401094 7 C 1.483665 2.453327 3.752374 4.276655 3.810102 8 C 2.454994 1.485133 2.543307 3.807801 4.274487 9 H 3.425677 2.160547 1.088118 2.163100 3.412963 10 H 3.884955 3.399908 2.158001 1.088806 2.158094 11 H 3.401461 3.881311 3.413232 2.157732 1.089097 12 H 2.159872 3.422598 3.903114 3.413444 2.162961 13 H 2.163184 3.222407 4.444248 4.835467 4.212568 14 H 3.241665 2.174094 2.897688 4.217542 4.847306 15 S 2.685027 2.686178 4.049170 5.053591 5.053165 16 O 4.214515 3.889499 5.089422 6.268176 6.472806 17 O 3.555314 3.636121 4.910426 5.865723 5.816897 18 H 3.195036 2.168470 2.924381 4.225732 4.826285 19 H 2.156277 3.198640 4.421503 4.823100 4.212755 6 7 8 9 10 6 C 0.000000 7 C 2.546680 0.000000 8 C 3.752495 2.700937 0.000000 9 H 3.903352 4.613712 2.792238 0.000000 10 H 3.413934 5.365209 4.695667 2.485909 0.000000 11 H 2.157901 4.698758 5.363352 4.310533 2.484965 12 H 1.087879 2.796858 4.614587 4.991206 4.310871 13 H 2.898398 1.103074 3.482744 5.330946 5.907043 14 H 4.462376 3.499485 1.104758 2.868086 4.988081 15 S 4.049659 1.842054 1.846070 4.547241 6.076402 16 O 5.583325 3.451637 2.620897 5.305660 7.206189 17 O 4.793549 2.640840 2.839015 5.368739 6.864833 18 H 4.418234 3.430142 1.112706 2.928412 5.008873 19 H 2.905998 1.105289 3.445512 5.301411 5.893617 11 12 13 14 15 11 H 0.000000 12 H 2.485682 0.000000 13 H 4.987120 2.880068 0.000000 14 H 5.919735 5.351896 4.061336 0.000000 15 S 6.076382 4.548207 2.418821 2.433437 0.000000 16 O 7.521782 6.123721 4.103218 3.042468 1.780386 17 O 6.791145 5.178570 3.429509 3.658683 1.724913 18 H 5.896317 5.293866 4.351846 1.771399 2.453445 19 H 4.992846 2.901646 1.764428 4.376921 2.466777 16 17 18 19 16 O 0.000000 17 O 1.465448 0.000000 18 H 2.499740 2.781516 0.000000 19 H 3.706929 2.517233 3.920526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821183 0.726389 0.098340 2 6 0 0.735915 -0.685156 0.104747 3 6 0 1.886760 -1.460260 -0.038488 4 6 0 3.128240 -0.827622 -0.186306 5 6 0 3.214105 0.566429 -0.192909 6 6 0 2.060960 1.349564 -0.051417 7 6 0 -0.465174 1.448708 0.255828 8 6 0 -0.629942 -1.247195 0.260206 9 1 0 1.823386 -2.546531 -0.038953 10 1 0 4.028794 -1.429183 -0.298673 11 1 0 4.182352 1.051006 -0.310447 12 1 0 2.132741 2.435029 -0.061067 13 1 0 -0.470675 2.121422 1.130012 14 1 0 -0.726240 -1.931857 1.121865 15 16 0 -1.774184 0.178891 0.515092 16 8 0 -3.137865 -0.677368 -0.244493 17 8 0 -2.543373 0.422090 -1.009548 18 1 0 -0.953007 -1.828456 -0.631914 19 1 0 -0.692774 2.083406 -0.619969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6558483 0.6363042 0.5490365 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8162992888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000463 -0.000317 -0.000075 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) = 0.660163915120E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0019 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 -0.000028940 0.000110132 0.000004910 2 6 0.000101982 0.000021149 -0.000010684 3 6 -0.000018514 -0.000074775 0.000057497 4 6 -0.000121598 0.000073386 0.000004094 5 6 0.000135740 -0.000009031 -0.000054128 6 6 -0.000028335 -0.000080562 0.000067554 7 6 -0.000069646 -0.000160541 -0.000106136 8 6 -0.000014597 -0.000060705 -0.000197048 9 1 -0.000004465 0.000018254 -0.000010501 10 1 0.000008935 -0.000017513 0.000009162 11 1 -0.000012639 -0.000010190 0.000013689 12 1 0.000012698 0.000014226 -0.000013455 13 1 0.000076088 0.000006500 0.000012986 14 1 -0.000000981 0.000020731 0.000083027 15 16 -0.000410453 0.000310702 -0.000133683 16 8 0.000378702 -0.000252869 0.000272953 17 8 -0.000076761 0.000010559 -0.000093430 18 1 0.000034763 0.000023432 0.000049421 19 1 0.000038020 0.000057114 0.000043771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410453 RMS 0.000116742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515237 RMS 0.000058572 Search for a local minimum. Step number 23 out of a maximum of 114 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.35D-06 DEPred=-1.62D-07 R= 3.29D+01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 1.6422D+00 2.0656D-01 Trust test= 3.29D+01 RLast= 6.89D-02 DXMaxT set to 9.76D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00065 0.01051 0.01555 0.01772 0.02086 Eigenvalues --- 0.02124 0.02132 0.02187 0.02207 0.02232 Eigenvalues --- 0.02558 0.03484 0.04791 0.06628 0.07348 Eigenvalues --- 0.07843 0.08371 0.08874 0.10207 0.11383 Eigenvalues --- 0.13084 0.15827 0.16000 0.16000 0.16114 Eigenvalues --- 0.20597 0.22000 0.22718 0.23935 0.24618 Eigenvalues --- 0.27365 0.33484 0.33654 0.33796 0.33804 Eigenvalues --- 0.34269 0.35296 0.36459 0.37352 0.37696 Eigenvalues --- 0.37968 0.38664 0.41934 0.45167 0.45987 Eigenvalues --- 0.47672 0.48799 0.64460 0.84481 1.40020 Eigenvalues --- 1.70136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.15302312D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44227 -0.57181 -0.19316 0.64984 -0.32715 Iteration 1 RMS(Cart)= 0.00079937 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67232 -0.00005 0.00003 -0.00014 -0.00011 2.67221 R2 2.63738 0.00006 0.00001 0.00012 0.00013 2.63752 R3 2.80372 -0.00002 -0.00013 0.00001 -0.00012 2.80360 R4 2.63598 0.00006 0.00002 0.00012 0.00014 2.63612 R5 2.80649 0.00001 0.00007 0.00004 0.00010 2.80660 R6 2.64788 -0.00003 -0.00016 0.00004 -0.00013 2.64775 R7 2.05625 0.00001 0.00010 -0.00003 0.00007 2.05632 R8 2.63940 0.00010 0.00009 0.00020 0.00029 2.63968 R9 2.05755 0.00001 0.00001 0.00003 0.00004 2.05759 R10 2.64768 -0.00003 -0.00017 0.00003 -0.00015 2.64754 R11 2.05809 0.00001 0.00003 0.00002 0.00005 2.05814 R12 2.05579 0.00001 0.00015 -0.00005 0.00010 2.05589 R13 2.08451 0.00007 0.00041 0.00001 0.00042 2.08493 R14 3.48098 0.00009 -0.00004 0.00009 0.00005 3.48103 R15 2.08869 -0.00005 -0.00032 0.00001 -0.00031 2.08838 R16 2.08769 0.00007 0.00058 -0.00004 0.00053 2.08822 R17 3.48857 -0.00003 -0.00055 -0.00006 -0.00061 3.48796 R18 2.10271 -0.00006 -0.00028 -0.00007 -0.00034 2.10237 R19 3.36444 -0.00052 -0.00019 -0.00039 -0.00058 3.36386 R20 3.25961 0.00010 0.00027 0.00006 0.00034 3.25995 A1 2.09410 0.00000 -0.00015 0.00006 -0.00009 2.09401 A2 2.01883 0.00000 -0.00015 0.00004 -0.00009 2.01875 A3 2.17025 0.00000 0.00030 -0.00010 0.00018 2.17043 A4 2.09953 0.00001 0.00000 0.00004 0.00004 2.09957 A5 2.01937 0.00001 0.00001 -0.00001 0.00002 2.01939 A6 2.16426 -0.00002 -0.00001 -0.00003 -0.00005 2.16421 A7 2.08397 0.00000 0.00009 -0.00004 0.00005 2.08402 A8 2.10217 -0.00002 -0.00020 -0.00003 -0.00023 2.10194 A9 2.09704 0.00002 0.00012 0.00007 0.00018 2.09722 A10 2.10088 -0.00001 -0.00006 -0.00001 -0.00007 2.10082 A11 2.08778 0.00003 0.00017 0.00006 0.00023 2.08801 A12 2.09452 -0.00001 -0.00011 -0.00005 -0.00016 2.09436 A13 2.10227 -0.00001 -0.00004 -0.00001 -0.00005 2.10223 A14 2.09353 -0.00002 -0.00011 -0.00005 -0.00016 2.09337 A15 2.08738 0.00002 0.00015 0.00006 0.00021 2.08758 A16 2.08561 0.00001 0.00016 -0.00005 0.00012 2.08573 A17 2.10028 -0.00003 -0.00027 -0.00001 -0.00029 2.09999 A18 2.09729 0.00002 0.00012 0.00006 0.00017 2.09746 A19 1.96638 -0.00002 -0.00041 0.00010 -0.00032 1.96607 A20 1.87073 0.00000 -0.00010 -0.00004 -0.00010 1.87062 A21 1.95411 0.00004 0.00082 0.00003 0.00084 1.95495 A22 1.88107 0.00000 -0.00011 0.00003 -0.00010 1.88097 A23 1.85118 -0.00003 -0.00049 -0.00012 -0.00061 1.85057 A24 1.94018 0.00000 0.00028 0.00000 0.00027 1.94046 A25 1.97833 -0.00004 -0.00061 -0.00016 -0.00078 1.97755 A26 1.86727 0.00001 -0.00012 0.00002 -0.00006 1.86721 A27 1.96145 0.00001 0.00040 0.00007 0.00045 1.96190 A28 1.89339 0.00000 -0.00022 0.00003 -0.00020 1.89320 A29 1.85072 0.00001 -0.00034 0.00013 -0.00020 1.85052 A30 1.91164 0.00001 0.00093 -0.00010 0.00082 1.91246 A31 1.64348 -0.00003 0.00003 -0.00003 0.00005 1.64353 A32 2.52489 -0.00005 -0.00033 -0.00011 -0.00044 2.52445 A33 1.66623 0.00003 -0.00029 -0.00021 -0.00051 1.66572 A34 1.61513 0.00006 0.00030 0.00024 0.00052 1.61565 A35 1.83721 -0.00003 0.00010 0.00027 0.00038 1.83759 A36 0.86209 -0.00009 -0.00006 0.00010 0.00004 0.86213 D1 -0.00030 0.00000 -0.00002 -0.00003 -0.00005 -0.00035 D2 -3.13426 0.00000 0.00007 -0.00025 -0.00018 -3.13444 D3 3.13996 0.00000 -0.00017 0.00009 -0.00008 3.13988 D4 0.00600 0.00000 -0.00008 -0.00014 -0.00021 0.00579 D5 -0.00137 0.00000 0.00010 0.00000 0.00010 -0.00127 D6 3.13740 0.00000 0.00014 0.00001 0.00015 3.13755 D7 -3.14151 0.00000 0.00027 -0.00013 0.00013 -3.14137 D8 -0.00274 0.00000 0.00031 -0.00012 0.00019 -0.00255 D9 2.12531 0.00001 0.00070 0.00025 0.00095 2.12627 D10 0.05901 0.00002 0.00114 0.00018 0.00133 0.06034 D11 -2.07298 -0.00001 0.00036 0.00018 0.00053 -2.07244 D12 -1.01767 0.00001 0.00054 0.00037 0.00091 -1.01676 D13 -3.08398 0.00002 0.00098 0.00030 0.00129 -3.08269 D14 1.06722 -0.00001 0.00020 0.00030 0.00050 1.06772 D15 0.00203 0.00000 -0.00006 0.00005 -0.00001 0.00201 D16 -3.13617 0.00000 -0.00012 0.00003 -0.00009 -3.13627 D17 3.13532 0.00000 -0.00016 0.00029 0.00013 3.13545 D18 -0.00288 0.00000 -0.00022 0.00028 0.00005 -0.00283 D19 -2.15390 -0.00001 -0.00032 0.00005 -0.00027 -2.15417 D20 -0.06764 -0.00002 -0.00104 0.00001 -0.00102 -0.06865 D21 2.03116 0.00001 0.00027 -0.00005 0.00023 2.03139 D22 0.99565 0.00000 -0.00023 -0.00018 -0.00041 0.99523 D23 3.08191 -0.00002 -0.00094 -0.00022 -0.00116 3.08075 D24 -1.10248 0.00001 0.00037 -0.00028 0.00009 -1.10239 D25 -0.00209 0.00000 0.00006 -0.00004 0.00002 -0.00207 D26 -3.14127 0.00000 0.00012 -0.00016 -0.00004 -3.14131 D27 3.13612 0.00000 0.00012 -0.00002 0.00010 3.13622 D28 -0.00306 0.00000 0.00018 -0.00014 0.00004 -0.00302 D29 0.00042 0.00000 0.00002 0.00001 0.00003 0.00045 D30 -3.13925 0.00000 0.00021 -0.00024 -0.00003 -3.13927 D31 3.13960 0.00000 -0.00004 0.00013 0.00009 3.13969 D32 -0.00008 0.00000 0.00015 -0.00012 0.00004 -0.00004 D33 0.00131 0.00000 -0.00010 0.00001 -0.00009 0.00122 D34 -3.13746 0.00000 -0.00014 0.00000 -0.00014 -3.13760 D35 3.14099 0.00000 -0.00029 0.00026 -0.00003 3.14096 D36 0.00222 0.00000 -0.00033 0.00025 -0.00009 0.00213 D37 -0.08244 -0.00002 -0.00148 -0.00014 -0.00161 -0.08405 D38 -1.83376 -0.00008 -0.00195 -0.00049 -0.00244 -1.83620 D39 -1.92886 0.00001 -0.00155 -0.00039 -0.00195 -1.93081 D40 -2.20329 0.00000 -0.00087 -0.00025 -0.00112 -2.20441 D41 2.32857 -0.00006 -0.00134 -0.00060 -0.00195 2.32662 D42 2.23347 0.00003 -0.00095 -0.00050 -0.00145 2.23202 D43 2.05822 0.00003 -0.00036 -0.00012 -0.00047 2.05775 D44 0.30690 -0.00003 -0.00083 -0.00047 -0.00130 0.30560 D45 0.21180 0.00006 -0.00044 -0.00037 -0.00081 0.21099 D46 0.08526 0.00002 0.00143 0.00008 0.00150 0.08676 D47 2.62094 -0.00002 0.00116 0.00001 0.00116 2.62210 D48 1.77524 0.00004 0.00114 -0.00012 0.00102 1.77626 D49 2.22540 -0.00001 0.00050 -0.00009 0.00042 2.22581 D50 -1.52211 -0.00006 0.00023 -0.00016 0.00008 -1.52203 D51 -2.36780 0.00001 0.00021 -0.00028 -0.00006 -2.36787 D52 -2.04510 0.00000 0.00048 0.00004 0.00051 -2.04459 D53 0.49058 -0.00005 0.00021 -0.00003 0.00017 0.49075 D54 -0.35511 0.00002 0.00019 -0.00016 0.00003 -0.35508 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003223 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-3.057232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254884 -0.875774 -0.371366 2 6 0 -4.574208 -0.442971 -0.103656 3 6 0 -5.417116 -1.210488 0.700322 4 6 0 -4.943968 -2.412854 1.242181 5 6 0 -3.640989 -2.841809 0.978628 6 6 0 -2.791121 -2.075619 0.170221 7 6 0 -2.449235 0.017674 -1.239555 8 6 0 -4.971403 0.841298 -0.735061 9 1 0 -6.434371 -0.882004 0.903728 10 1 0 -5.598808 -3.014982 1.870011 11 1 0 -3.281085 -3.778667 1.401654 12 1 0 -1.778349 -2.415766 -0.035180 13 1 0 -1.521491 0.361171 -0.751123 14 1 0 -5.319007 1.597016 -0.007617 15 16 0 -3.479277 1.502380 -1.597220 16 8 0 -4.459839 2.325267 -2.834165 17 8 0 -3.719012 1.136908 -3.266021 18 1 0 -5.799773 0.715701 -1.467002 19 1 0 -2.135040 -0.484484 -2.172517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414073 0.000000 3 C 2.436349 1.394975 0.000000 4 C 2.796275 2.414215 1.401130 0.000000 5 C 2.415958 2.792249 2.427610 1.396860 0.000000 6 C 1.395715 2.433094 2.815193 2.428493 1.401016 7 C 1.483601 2.453155 3.752309 4.276701 3.810152 8 C 2.455004 1.485188 2.543385 3.807852 4.274577 9 H 3.425645 2.160505 1.088156 2.163181 3.413126 10 H 3.885095 3.400060 2.158097 1.088827 2.158149 11 H 3.401628 3.881365 3.413216 2.157790 1.089122 12 H 2.159804 3.422489 3.903112 3.413620 2.163041 13 H 2.163076 3.222567 4.444401 4.835475 4.212290 14 H 3.241544 2.173821 2.897047 4.216836 4.846813 15 S 2.684900 2.685889 4.048898 5.053373 5.053031 16 O 4.214731 3.889975 5.090240 6.269032 6.473529 17 O 3.556027 3.637022 4.911792 5.867300 5.818361 18 H 3.195258 2.168697 2.924709 4.226101 4.826731 19 H 2.156688 3.198663 4.421799 4.823779 4.213618 6 7 8 9 10 6 C 0.000000 7 C 2.546808 0.000000 8 C 3.752541 2.700778 0.000000 9 H 3.903335 4.613501 2.792074 0.000000 10 H 3.413912 5.365279 4.695842 2.486255 0.000000 11 H 2.157978 4.698954 5.363469 4.310661 2.484837 12 H 1.087932 2.796827 4.614530 4.991244 4.310999 13 H 2.898064 1.103297 3.483198 5.331079 5.907052 14 H 4.462072 3.499655 1.105040 2.867077 4.987415 15 S 4.049628 1.842081 1.845749 4.546715 6.076238 16 O 5.583793 3.451129 2.621088 5.306337 7.207273 17 O 4.794692 2.640375 2.839300 5.369915 6.866633 18 H 4.418592 3.430026 1.112524 2.928436 5.009395 19 H 2.906987 1.105124 3.445131 5.301467 5.894331 11 12 13 14 15 11 H 0.000000 12 H 2.486002 0.000000 13 H 4.986871 2.879224 0.000000 14 H 5.919218 5.351583 4.062172 0.000000 15 S 6.076347 4.548076 2.418918 2.433187 0.000000 16 O 7.522608 6.123896 4.102514 3.042678 1.780078 17 O 6.792780 5.179382 3.428641 3.659081 1.725091 18 H 5.896806 5.294153 4.352226 1.771343 2.453676 19 H 4.993973 2.902635 1.764067 4.376880 2.466894 16 17 18 19 16 O 0.000000 17 O 1.465442 0.000000 18 H 2.501052 2.782705 0.000000 19 H 3.706368 2.516671 3.920263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821196 0.726402 0.097885 2 6 0 0.736064 -0.685093 0.103913 3 6 0 1.887094 -1.460136 -0.038895 4 6 0 3.128585 -0.827484 -0.185919 5 6 0 3.214362 0.566725 -0.192142 6 6 0 2.061120 1.349647 -0.051025 7 6 0 -0.465336 1.448416 0.254749 8 6 0 -0.629842 -1.247345 0.258694 9 1 0 1.823544 -2.546434 -0.039529 10 1 0 4.029362 -1.428818 -0.297921 11 1 0 4.182736 1.051256 -0.309051 12 1 0 2.132609 2.435188 -0.060215 13 1 0 -0.470831 2.121678 1.128792 14 1 0 -0.725530 -1.932493 1.120395 15 16 0 -1.773813 0.178252 0.515199 16 8 0 -3.138376 -0.676932 -0.243289 17 8 0 -2.544627 0.422729 -1.008617 18 1 0 -0.952783 -1.828619 -0.633236 19 1 0 -0.693537 2.083043 -0.620734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6569341 0.6362037 0.5489304 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8112502527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000033 -0.000021 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) = 0.660156818703E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0019 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 -0.000069521 0.000050808 -0.000012690 2 6 0.000059141 -0.000007856 -0.000030293 3 6 -0.000025651 -0.000040650 0.000045061 4 6 -0.000033127 0.000040078 -0.000009281 5 6 0.000043084 0.000013235 -0.000023176 6 6 0.000022746 -0.000056877 0.000033920 7 6 0.000084081 -0.000056785 0.000044439 8 6 -0.000066047 -0.000002084 0.000044233 9 1 0.000008480 -0.000003579 -0.000007411 10 1 0.000009260 -0.000000402 -0.000004750 11 1 -0.000008550 0.000006896 0.000000721 12 1 -0.000013074 0.000002829 -0.000002801 13 1 0.000005593 -0.000003825 -0.000020349 14 1 0.000014946 -0.000023573 -0.000001431 15 16 -0.000297792 0.000276118 -0.000246252 16 8 0.000312615 -0.000202366 0.000244378 17 8 -0.000067151 0.000014125 -0.000044624 18 1 0.000020021 -0.000002624 -0.000007082 19 1 0.000000945 -0.000003466 -0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312615 RMS 0.000091593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435569 RMS 0.000046385 Search for a local minimum. Step number 24 out of a maximum of 114 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -7.10D-07 DEPred=-3.06D-07 R= 2.32D+00 Trust test= 2.32D+00 RLast= 6.46D-03 DXMaxT set to 9.76D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00056 0.01154 0.01597 0.01780 0.02084 Eigenvalues --- 0.02125 0.02132 0.02188 0.02206 0.02244 Eigenvalues --- 0.02642 0.02922 0.04796 0.05805 0.07197 Eigenvalues --- 0.07879 0.08054 0.08794 0.10138 0.11146 Eigenvalues --- 0.13105 0.15405 0.16000 0.16000 0.16105 Eigenvalues --- 0.20587 0.22000 0.22817 0.23988 0.24584 Eigenvalues --- 0.28775 0.32622 0.33654 0.33803 0.33859 Eigenvalues --- 0.34383 0.35350 0.35841 0.37192 0.37630 Eigenvalues --- 0.38015 0.38935 0.41942 0.43195 0.45218 Eigenvalues --- 0.47672 0.49232 0.64575 0.85172 1.39119 Eigenvalues --- 1.43256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.54571177D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94554 -1.04461 0.01655 0.27972 -0.19719 Iteration 1 RMS(Cart)= 0.00042959 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67221 -0.00004 -0.00019 -0.00001 -0.00020 2.67201 R2 2.63752 0.00004 0.00017 0.00003 0.00020 2.63771 R3 2.80360 -0.00001 -0.00007 -0.00001 -0.00007 2.80353 R4 2.63612 0.00003 0.00016 0.00002 0.00018 2.63630 R5 2.80660 0.00000 0.00005 0.00002 0.00007 2.80667 R6 2.64775 -0.00004 -0.00012 -0.00009 -0.00022 2.64753 R7 2.05632 -0.00001 -0.00001 -0.00002 -0.00002 2.05630 R8 2.63968 0.00002 0.00024 -0.00005 0.00020 2.63988 R9 2.05759 -0.00001 0.00000 -0.00002 -0.00002 2.05757 R10 2.64754 -0.00004 -0.00014 -0.00008 -0.00022 2.64732 R11 2.05814 -0.00001 0.00000 -0.00002 -0.00002 2.05812 R12 2.05589 -0.00001 0.00000 -0.00002 -0.00002 2.05587 R13 2.08493 -0.00001 0.00021 -0.00005 0.00017 2.08510 R14 3.48103 0.00009 0.00002 0.00009 0.00011 3.48114 R15 2.08838 0.00000 -0.00013 0.00001 -0.00013 2.08825 R16 2.08822 -0.00002 0.00018 -0.00005 0.00013 2.08836 R17 3.48796 0.00005 -0.00020 0.00003 -0.00018 3.48778 R18 2.10237 -0.00001 -0.00023 0.00003 -0.00019 2.10217 R19 3.36386 -0.00044 -0.00052 -0.00023 -0.00075 3.36311 R20 3.25995 0.00005 0.00003 0.00010 0.00013 3.26008 A1 2.09401 0.00000 0.00000 0.00000 0.00000 2.09401 A2 2.01875 0.00002 0.00002 0.00004 0.00005 2.01879 A3 2.17043 -0.00002 -0.00002 -0.00004 -0.00005 2.17038 A4 2.09957 0.00000 0.00004 -0.00001 0.00004 2.09960 A5 2.01939 0.00001 0.00002 0.00004 0.00005 2.01943 A6 2.16421 -0.00001 -0.00006 -0.00003 -0.00008 2.16412 A7 2.08402 -0.00001 -0.00002 -0.00002 -0.00004 2.08398 A8 2.10194 0.00000 -0.00012 0.00002 -0.00011 2.10183 A9 2.09722 0.00001 0.00014 0.00000 0.00015 2.09737 A10 2.10082 0.00001 -0.00001 0.00003 0.00002 2.10083 A11 2.08801 0.00000 0.00016 -0.00001 0.00016 2.08816 A12 2.09436 -0.00001 -0.00015 -0.00002 -0.00017 2.09419 A13 2.10223 0.00001 -0.00001 0.00003 0.00002 2.10225 A14 2.09337 -0.00001 -0.00015 -0.00003 -0.00018 2.09320 A15 2.08758 0.00000 0.00016 0.00000 0.00015 2.08774 A16 2.08573 -0.00001 0.00000 -0.00003 -0.00003 2.08569 A17 2.09999 0.00000 -0.00013 0.00002 -0.00012 2.09988 A18 2.09746 0.00001 0.00014 0.00001 0.00015 2.09761 A19 1.96607 0.00001 -0.00018 0.00014 -0.00003 1.96603 A20 1.87062 0.00000 -0.00003 -0.00007 -0.00012 1.87051 A21 1.95495 0.00000 0.00042 -0.00001 0.00042 1.95537 A22 1.88097 0.00000 0.00004 -0.00005 -0.00001 1.88096 A23 1.85057 -0.00001 -0.00037 -0.00003 -0.00040 1.85016 A24 1.94046 0.00000 0.00011 0.00002 0.00014 1.94059 A25 1.97755 -0.00001 -0.00049 0.00007 -0.00042 1.97713 A26 1.86721 0.00001 -0.00001 -0.00006 -0.00009 1.86712 A27 1.96190 0.00000 0.00025 -0.00002 0.00024 1.96214 A28 1.89320 0.00000 0.00001 -0.00002 0.00000 1.89320 A29 1.85052 0.00001 0.00011 0.00002 0.00012 1.85064 A30 1.91246 -0.00001 0.00014 0.00001 0.00016 1.91261 A31 1.64353 -0.00003 0.00001 0.00004 0.00004 1.64357 A32 2.52445 -0.00002 -0.00016 0.00007 -0.00009 2.52436 A33 1.66572 0.00004 -0.00030 0.00003 -0.00026 1.66546 A34 1.61565 0.00006 0.00029 0.00025 0.00054 1.61619 A35 1.83759 -0.00003 0.00006 -0.00011 -0.00005 1.83754 A36 0.86213 -0.00007 0.00011 -0.00001 0.00010 0.86223 D1 -0.00035 0.00000 -0.00006 0.00004 -0.00002 -0.00037 D2 -3.13444 0.00000 -0.00031 0.00010 -0.00021 -3.13466 D3 3.13988 0.00000 0.00012 -0.00006 0.00007 3.13994 D4 0.00579 0.00000 -0.00012 0.00000 -0.00012 0.00566 D5 -0.00127 0.00000 0.00006 -0.00009 -0.00003 -0.00130 D6 3.13755 0.00000 0.00008 -0.00019 -0.00012 3.13744 D7 -3.14137 0.00000 -0.00014 0.00001 -0.00013 -3.14150 D8 -0.00255 0.00000 -0.00013 -0.00009 -0.00021 -0.00276 D9 2.12627 0.00000 0.00039 0.00006 0.00045 2.12671 D10 0.06034 0.00000 0.00047 0.00008 0.00055 0.06089 D11 -2.07244 0.00000 0.00008 0.00012 0.00020 -2.07224 D12 -1.01676 0.00000 0.00059 -0.00004 0.00054 -1.01622 D13 -3.08269 0.00000 0.00066 -0.00002 0.00065 -3.08204 D14 1.06772 0.00000 0.00028 0.00002 0.00030 1.06801 D15 0.00201 0.00000 0.00003 0.00001 0.00005 0.00206 D16 -3.13627 0.00000 0.00002 0.00011 0.00013 -3.13614 D17 3.13545 0.00000 0.00030 -0.00005 0.00025 3.13571 D18 -0.00283 0.00000 0.00029 0.00005 0.00034 -0.00249 D19 -2.15417 0.00000 -0.00001 -0.00006 -0.00007 -2.15424 D20 -0.06865 0.00000 -0.00029 -0.00008 -0.00037 -0.06903 D21 2.03139 -0.00001 0.00003 -0.00012 -0.00010 2.03129 D22 0.99523 0.00000 -0.00026 0.00000 -0.00027 0.99497 D23 3.08075 0.00000 -0.00055 -0.00003 -0.00057 3.08018 D24 -1.10239 -0.00001 -0.00023 -0.00006 -0.00030 -1.10269 D25 -0.00207 0.00000 0.00000 -0.00001 -0.00001 -0.00208 D26 -3.14131 0.00000 -0.00006 0.00009 0.00003 -3.14128 D27 3.13622 0.00000 0.00002 -0.00011 -0.00010 3.13613 D28 -0.00302 0.00000 -0.00004 -0.00001 -0.00005 -0.00307 D29 0.00045 0.00000 0.00000 -0.00004 -0.00005 0.00041 D30 -3.13927 0.00000 -0.00013 0.00016 0.00003 -3.13925 D31 3.13969 0.00000 0.00006 -0.00015 -0.00009 3.13960 D32 -0.00004 0.00000 -0.00007 0.00005 -0.00002 -0.00005 D33 0.00122 0.00000 -0.00003 0.00010 0.00007 0.00129 D34 -3.13760 0.00000 -0.00005 0.00019 0.00015 -3.13745 D35 3.14096 0.00000 0.00010 -0.00010 -0.00001 3.14095 D36 0.00213 0.00000 0.00008 0.00000 0.00008 0.00221 D37 -0.08405 0.00000 -0.00053 -0.00011 -0.00064 -0.08469 D38 -1.83620 -0.00004 -0.00100 -0.00063 -0.00162 -1.83783 D39 -1.93081 0.00003 -0.00056 -0.00001 -0.00057 -1.93137 D40 -2.20441 -0.00001 -0.00032 -0.00021 -0.00054 -2.20495 D41 2.32662 -0.00005 -0.00079 -0.00073 -0.00152 2.32510 D42 2.23202 0.00003 -0.00035 -0.00011 -0.00046 2.23156 D43 2.05775 0.00000 0.00004 -0.00016 -0.00012 2.05763 D44 0.30560 -0.00004 -0.00042 -0.00068 -0.00110 0.30450 D45 0.21099 0.00003 0.00002 -0.00006 -0.00004 0.21095 D46 0.08676 0.00000 0.00047 0.00011 0.00058 0.08734 D47 2.62210 -0.00002 0.00036 0.00023 0.00060 2.62270 D48 1.77626 0.00002 0.00016 0.00015 0.00031 1.77657 D49 2.22581 -0.00001 -0.00012 0.00015 0.00003 2.22584 D50 -1.52203 -0.00003 -0.00023 0.00027 0.00005 -1.52198 D51 -2.36787 0.00002 -0.00043 0.00019 -0.00024 -2.36811 D52 -2.04459 0.00000 0.00009 0.00017 0.00025 -2.04433 D53 0.49075 -0.00002 -0.00002 0.00029 0.00027 0.49103 D54 -0.35508 0.00002 -0.00022 0.00020 -0.00002 -0.35510 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.820587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.255070 -0.875895 -0.371567 2 6 0 -4.574325 -0.443203 -0.103908 3 6 0 -5.417211 -1.210651 0.700321 4 6 0 -4.943928 -2.412726 1.242411 5 6 0 -3.640810 -2.841629 0.978912 6 6 0 -2.791115 -2.075652 0.170317 7 6 0 -2.449491 0.017427 -1.239884 8 6 0 -4.971673 0.841045 -0.735348 9 1 0 -6.434495 -0.882164 0.903518 10 1 0 -5.598553 -3.014915 1.870390 11 1 0 -3.280969 -3.778373 1.402221 12 1 0 -1.778344 -2.415688 -0.035213 13 1 0 -1.521476 0.360701 -0.751612 14 1 0 -5.319362 1.596468 -0.007532 15 16 0 -3.479442 1.502424 -1.596899 16 8 0 -4.458729 2.326214 -2.833681 17 8 0 -3.718846 1.137399 -3.265918 18 1 0 -5.799891 0.715604 -1.467332 19 1 0 -2.135247 -0.484390 -2.172933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413966 0.000000 3 C 2.436362 1.395069 0.000000 4 C 2.796250 2.414167 1.401015 0.000000 5 C 2.415926 2.792203 2.427613 1.396963 0.000000 6 C 1.395818 2.433090 2.815228 2.428499 1.400902 7 C 1.483562 2.453068 3.752324 4.276640 3.810052 8 C 2.454984 1.485225 2.543444 3.807798 4.274573 9 H 3.425584 2.160515 1.088145 2.163159 3.413190 10 H 3.885060 3.400088 2.158082 1.088817 2.158128 11 H 3.401672 3.881309 3.413121 2.157768 1.089112 12 H 2.159818 3.422416 3.903138 3.413687 2.163020 13 H 2.163089 3.222681 4.444548 4.835412 4.212031 14 H 3.241358 2.173620 2.896644 4.216272 4.846371 15 S 2.684806 2.685751 4.048820 5.053197 5.052884 16 O 4.214772 3.890333 5.090901 6.269569 6.473906 17 O 3.556080 3.637094 4.912111 5.867644 5.818705 18 H 3.195260 2.168818 2.924999 4.226326 4.826971 19 H 2.156896 3.198697 4.422028 4.824080 4.213956 6 7 8 9 10 6 C 0.000000 7 C 2.546832 0.000000 8 C 3.752623 2.700797 0.000000 9 H 3.903359 4.613425 2.791985 0.000000 10 H 3.413820 5.365211 4.695879 2.486417 0.000000 11 H 2.157963 4.698955 5.363460 4.310622 2.484601 12 H 1.087922 2.796733 4.614526 4.991258 4.310962 13 H 2.897888 1.103386 3.483512 5.331222 5.906965 14 H 4.461852 3.499745 1.105110 2.866558 4.986922 15 S 4.049626 1.842138 1.845656 4.546503 6.076107 16 O 5.584028 3.450757 2.621419 5.306976 7.207992 17 O 4.795007 2.640154 2.839222 5.370063 6.867071 18 H 4.418794 3.429922 1.112421 2.928568 5.009760 19 H 2.907421 1.105057 3.445104 5.301538 5.894617 11 12 13 14 15 11 H 0.000000 12 H 2.486164 0.000000 13 H 4.986657 2.878809 0.000000 14 H 5.918730 5.351352 4.062599 0.000000 15 S 6.076260 4.547988 2.419023 2.433154 0.000000 16 O 7.523029 6.123848 4.101916 3.043080 1.779681 17 O 6.793237 5.179520 3.428328 3.659163 1.725161 18 H 5.897045 5.294223 4.352362 1.771396 2.453642 19 H 4.994470 2.902953 1.763816 4.376930 2.467003 16 17 18 19 16 O 0.000000 17 O 1.465447 0.000000 18 H 2.501937 2.782728 0.000000 19 H 3.706029 2.516466 3.920138 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821154 0.726330 0.097612 2 6 0 0.736121 -0.685064 0.103421 3 6 0 1.887295 -1.460105 -0.039154 4 6 0 3.128689 -0.827395 -0.185652 5 6 0 3.214401 0.566924 -0.191620 6 6 0 2.061176 1.349724 -0.050825 7 6 0 -0.465394 1.448277 0.254270 8 6 0 -0.629772 -1.247510 0.257971 9 1 0 1.823649 -2.546387 -0.040057 10 1 0 4.029623 -1.428501 -0.297506 11 1 0 4.182862 1.051347 -0.308167 12 1 0 2.132458 2.435269 -0.059938 13 1 0 -0.470917 2.121806 1.128220 14 1 0 -0.725022 -1.932830 1.119673 15 16 0 -1.773656 0.177907 0.515194 16 8 0 -3.138803 -0.676327 -0.242382 17 8 0 -2.544883 0.422745 -1.008434 18 1 0 -0.952790 -1.828600 -0.633924 19 1 0 -0.693883 2.082958 -0.621016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6575428 0.6361696 0.5488970 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8115260010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000047 -0.000011 -0.000008 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) = 0.660152805049E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0019 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 -0.000031788 -0.000002992 -0.000012330 2 6 0.000002772 -0.000008877 -0.000021671 3 6 -0.000015407 0.000006625 0.000002351 4 6 0.000011318 -0.000007770 -0.000000442 5 6 -0.000014402 -0.000001871 0.000002596 6 6 0.000027130 -0.000004851 -0.000006735 7 6 0.000142805 -0.000002568 0.000090145 8 6 -0.000062680 0.000006564 0.000123130 9 1 0.000003854 -0.000004641 -0.000000158 10 1 -0.000000340 0.000002993 -0.000000446 11 1 0.000002038 0.000003691 0.000000544 12 1 -0.000008042 -0.000001112 0.000002610 13 1 -0.000030904 -0.000006160 -0.000025793 14 1 0.000011883 -0.000024199 -0.000031606 15 16 -0.000185933 0.000233305 -0.000223053 16 8 0.000232248 -0.000150606 0.000194329 17 8 -0.000056867 0.000008108 -0.000046933 18 1 -0.000004631 -0.000015995 -0.000025048 19 1 -0.000023053 -0.000029644 -0.000021492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233305 RMS 0.000074436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332559 RMS 0.000036724 Search for a local minimum. Step number 25 out of a maximum of 114 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.01D-07 DEPred=-1.82D-07 R= 2.20D+00 Trust test= 2.20D+00 RLast= 3.60D-03 DXMaxT set to 9.76D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00059 0.01029 0.01582 0.01773 0.02064 Eigenvalues --- 0.02125 0.02132 0.02188 0.02199 0.02206 Eigenvalues --- 0.02445 0.02823 0.04563 0.06160 0.07007 Eigenvalues --- 0.07832 0.08002 0.08974 0.10157 0.11254 Eigenvalues --- 0.13012 0.15189 0.15999 0.16000 0.16100 Eigenvalues --- 0.20586 0.22000 0.22581 0.23969 0.24576 Eigenvalues --- 0.26192 0.31418 0.33654 0.33768 0.33803 Eigenvalues --- 0.34094 0.35405 0.36633 0.36916 0.37525 Eigenvalues --- 0.38380 0.38947 0.41885 0.42462 0.45145 Eigenvalues --- 0.47672 0.49086 0.64547 0.77067 1.04154 Eigenvalues --- 1.40794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.11778299D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.64085 -2.04928 0.33818 0.12524 -0.05499 Iteration 1 RMS(Cart)= 0.00061813 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67201 0.00000 -0.00028 0.00005 -0.00023 2.67178 R2 2.63771 0.00001 0.00026 -0.00003 0.00023 2.63795 R3 2.80353 0.00001 -0.00005 0.00001 -0.00004 2.80349 R4 2.63630 0.00001 0.00022 -0.00002 0.00021 2.63651 R5 2.80667 0.00000 0.00006 0.00000 0.00006 2.80673 R6 2.64753 0.00000 -0.00027 0.00008 -0.00019 2.64735 R7 2.05630 -0.00001 -0.00008 0.00003 -0.00005 2.05625 R8 2.63988 -0.00001 0.00019 0.00001 0.00020 2.64008 R9 2.05757 0.00000 -0.00005 0.00004 -0.00001 2.05755 R10 2.64732 0.00000 -0.00025 0.00006 -0.00019 2.64713 R11 2.05812 0.00000 -0.00005 0.00004 -0.00001 2.05811 R12 2.05587 -0.00001 -0.00010 0.00004 -0.00006 2.05581 R13 2.08510 -0.00004 0.00003 -0.00007 -0.00004 2.08506 R14 3.48114 0.00008 0.00017 0.00011 0.00027 3.48141 R15 2.08825 0.00003 -0.00002 0.00002 0.00000 2.08825 R16 2.08836 -0.00004 -0.00009 0.00000 -0.00009 2.08826 R17 3.48778 0.00009 0.00003 0.00006 0.00009 3.48788 R18 2.10217 0.00002 -0.00013 0.00006 -0.00008 2.10209 R19 3.36311 -0.00033 -0.00093 -0.00024 -0.00118 3.36193 R20 3.26008 0.00005 0.00003 0.00012 0.00016 3.26024 A1 2.09401 0.00000 0.00006 -0.00003 0.00004 2.09405 A2 2.01879 0.00001 0.00014 0.00000 0.00013 2.01892 A3 2.17038 -0.00002 -0.00020 0.00003 -0.00017 2.17022 A4 2.09960 0.00000 0.00005 -0.00001 0.00004 2.09964 A5 2.01943 0.00001 0.00006 0.00003 0.00009 2.01952 A6 2.16412 -0.00001 -0.00011 -0.00002 -0.00012 2.16400 A7 2.08398 0.00000 -0.00011 0.00004 -0.00006 2.08391 A8 2.10183 0.00000 -0.00004 -0.00004 -0.00008 2.10175 A9 2.09737 0.00000 0.00015 0.00000 0.00014 2.09751 A10 2.10083 0.00000 0.00006 -0.00003 0.00003 2.10087 A11 2.08816 0.00000 0.00013 0.00000 0.00013 2.08829 A12 2.09419 0.00000 -0.00019 0.00003 -0.00016 2.09402 A13 2.10225 0.00000 0.00006 -0.00003 0.00003 2.10228 A14 2.09320 0.00000 -0.00020 0.00003 -0.00017 2.09303 A15 2.08774 0.00000 0.00014 -0.00001 0.00013 2.08787 A16 2.08569 -0.00001 -0.00013 0.00005 -0.00007 2.08562 A17 2.09988 0.00001 -0.00002 -0.00005 -0.00007 2.09980 A18 2.09761 0.00000 0.00015 0.00000 0.00015 2.09776 A19 1.96603 0.00001 0.00018 0.00008 0.00026 1.96630 A20 1.87051 0.00000 -0.00016 -0.00001 -0.00018 1.87033 A21 1.95537 -0.00002 0.00018 -0.00010 0.00008 1.95544 A22 1.88096 0.00000 0.00005 -0.00002 0.00004 1.88100 A23 1.85016 0.00001 -0.00034 0.00012 -0.00022 1.84995 A24 1.94059 0.00000 0.00009 -0.00007 0.00002 1.94061 A25 1.97713 0.00001 -0.00023 0.00007 -0.00016 1.97697 A26 1.86712 0.00001 -0.00012 -0.00001 -0.00014 1.86698 A27 1.96214 -0.00001 0.00013 -0.00010 0.00004 1.96218 A28 1.89320 0.00000 0.00012 -0.00003 0.00009 1.89329 A29 1.85064 0.00001 0.00030 -0.00003 0.00027 1.85091 A30 1.91261 -0.00001 -0.00021 0.00010 -0.00010 1.91251 A31 1.64357 -0.00003 0.00004 0.00000 0.00002 1.64359 A32 2.52436 -0.00001 0.00005 0.00007 0.00012 2.52448 A33 1.66546 0.00003 -0.00018 -0.00001 -0.00019 1.66527 A34 1.61619 0.00004 0.00062 0.00017 0.00080 1.61699 A35 1.83754 -0.00003 -0.00018 -0.00018 -0.00036 1.83717 A36 0.86223 -0.00005 0.00013 0.00004 0.00017 0.86240 D1 -0.00037 0.00000 -0.00002 0.00000 -0.00001 -0.00039 D2 -3.13466 0.00000 -0.00029 0.00005 -0.00025 -3.13490 D3 3.13994 0.00000 0.00016 -0.00011 0.00005 3.13999 D4 0.00566 0.00000 -0.00012 -0.00007 -0.00019 0.00547 D5 -0.00130 0.00000 -0.00011 0.00001 -0.00009 -0.00140 D6 3.13744 0.00000 -0.00027 0.00015 -0.00012 3.13732 D7 -3.14150 0.00000 -0.00030 0.00014 -0.00016 3.14152 D8 -0.00276 0.00000 -0.00046 0.00028 -0.00018 -0.00295 D9 2.12671 0.00000 0.00068 0.00002 0.00070 2.12742 D10 0.06089 -0.00001 0.00062 0.00000 0.00062 0.06151 D11 -2.07224 0.00001 0.00050 0.00016 0.00067 -2.07158 D12 -1.01622 0.00000 0.00087 -0.00010 0.00077 -1.01545 D13 -3.08204 -0.00001 0.00080 -0.00012 0.00068 -3.08136 D14 1.06801 0.00001 0.00069 0.00004 0.00073 1.06874 D15 0.00206 0.00000 0.00009 0.00002 0.00010 0.00216 D16 -3.13614 0.00000 0.00026 -0.00016 0.00010 -3.13603 D17 3.13571 0.00000 0.00039 -0.00003 0.00036 3.13607 D18 -0.00249 0.00000 0.00057 -0.00020 0.00036 -0.00213 D19 -2.15424 0.00000 -0.00037 0.00011 -0.00027 -2.15450 D20 -0.06903 0.00001 -0.00044 0.00010 -0.00034 -0.06937 D21 2.03129 -0.00001 -0.00070 0.00016 -0.00054 2.03075 D22 0.99497 0.00000 -0.00066 0.00015 -0.00051 0.99446 D23 3.08018 0.00001 -0.00073 0.00014 -0.00059 3.07959 D24 -1.10269 -0.00001 -0.00099 0.00021 -0.00079 -1.10347 D25 -0.00208 0.00000 -0.00003 -0.00005 -0.00009 -0.00217 D26 -3.14128 0.00000 0.00005 -0.00020 -0.00015 -3.14143 D27 3.13613 0.00000 -0.00021 0.00012 -0.00009 3.13604 D28 -0.00307 0.00000 -0.00013 -0.00002 -0.00015 -0.00322 D29 0.00041 0.00000 -0.00009 0.00007 -0.00002 0.00039 D30 -3.13925 0.00000 0.00002 -0.00016 -0.00014 -3.13939 D31 3.13960 0.00000 -0.00018 0.00022 0.00004 3.13964 D32 -0.00005 0.00000 -0.00007 -0.00002 -0.00008 -0.00014 D33 0.00129 0.00000 0.00016 -0.00005 0.00011 0.00140 D34 -3.13745 0.00000 0.00032 -0.00019 0.00014 -3.13732 D35 3.14095 0.00000 0.00005 0.00018 0.00023 3.14118 D36 0.00221 0.00000 0.00021 0.00005 0.00026 0.00247 D37 -0.08469 0.00001 -0.00073 0.00005 -0.00068 -0.08537 D38 -1.83783 -0.00001 -0.00188 -0.00028 -0.00216 -1.83999 D39 -1.93137 0.00004 -0.00053 0.00023 -0.00030 -1.93167 D40 -2.20495 -0.00001 -0.00088 -0.00003 -0.00091 -2.20586 D41 2.32510 -0.00003 -0.00203 -0.00036 -0.00239 2.32271 D42 2.23156 0.00002 -0.00068 0.00015 -0.00053 2.23102 D43 2.05763 -0.00001 -0.00056 -0.00013 -0.00069 2.05694 D44 0.30450 -0.00004 -0.00171 -0.00046 -0.00217 0.30233 D45 0.21095 0.00001 -0.00036 0.00005 -0.00031 0.21064 D46 0.08734 -0.00001 0.00067 -0.00008 0.00059 0.08792 D47 2.62270 -0.00002 0.00084 0.00002 0.00086 2.62356 D48 1.77657 0.00001 0.00047 -0.00011 0.00036 1.77693 D49 2.22584 0.00000 0.00039 -0.00002 0.00036 2.22621 D50 -1.52198 -0.00001 0.00056 0.00008 0.00064 -1.52134 D51 -2.36811 0.00002 0.00019 -0.00005 0.00013 -2.36797 D52 -2.04433 0.00000 0.00070 -0.00002 0.00069 -2.04365 D53 0.49103 -0.00001 0.00088 0.00009 0.00096 0.49199 D54 -0.35510 0.00002 0.00050 -0.00005 0.00046 -0.35464 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003223 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-1.825933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.255283 -0.875990 -0.371738 2 6 0 -4.574477 -0.443451 -0.104178 3 6 0 -5.417361 -1.210874 0.700268 4 6 0 -4.943876 -2.412627 1.242640 5 6 0 -3.640600 -2.841442 0.979214 6 6 0 -2.791076 -2.075670 0.170418 7 6 0 -2.449671 0.017161 -1.240164 8 6 0 -4.972019 0.840793 -0.735577 9 1 0 -6.434675 -0.882432 0.903255 10 1 0 -5.598243 -3.014819 1.870874 11 1 0 -3.280724 -3.777960 1.402975 12 1 0 -1.778311 -2.415564 -0.035204 13 1 0 -1.521294 0.360121 -0.752405 14 1 0 -5.320051 1.595889 -0.007657 15 16 0 -3.479540 1.502553 -1.596507 16 8 0 -4.457024 2.327742 -2.832885 17 8 0 -3.719069 1.137892 -3.265673 18 1 0 -5.799802 0.715224 -1.467969 19 1 0 -2.135883 -0.484549 -2.173424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413843 0.000000 3 C 2.436375 1.395179 0.000000 4 C 2.796214 2.414131 1.400916 0.000000 5 C 2.415894 2.792172 2.427642 1.397070 0.000000 6 C 1.395942 2.433117 2.815313 2.428528 1.400803 7 C 1.483541 2.453045 3.752404 4.276593 3.809929 8 C 2.454976 1.485257 2.543485 3.807739 4.274581 9 H 3.425519 2.160546 1.088120 2.163137 3.413260 10 H 3.885017 3.400127 2.158067 1.088811 2.158120 11 H 3.401718 3.881270 3.413055 2.157757 1.089105 12 H 2.159858 3.422357 3.903188 3.413751 2.162992 13 H 2.163238 3.223019 4.444954 4.835535 4.211884 14 H 3.241297 2.173500 2.896298 4.215798 4.846068 15 S 2.684738 2.685678 4.048829 5.053085 5.052779 16 O 4.214893 3.890906 5.091878 6.270409 6.474497 17 O 3.556076 3.636952 4.912187 5.867812 5.818962 18 H 3.195037 2.168842 2.925298 4.226519 4.827083 19 H 2.156932 3.198470 4.421962 4.824086 4.214053 6 7 8 9 10 6 C 0.000000 7 C 2.546810 0.000000 8 C 3.752745 2.700967 0.000000 9 H 3.903419 4.613434 2.791887 0.000000 10 H 3.413757 5.365162 4.695901 2.486560 0.000000 11 H 2.157949 4.698912 5.363466 4.310593 2.484393 12 H 1.087888 2.796570 4.614559 4.991284 4.310930 13 H 2.897763 1.103365 3.484083 5.331646 5.907057 14 H 4.461812 3.500077 1.105062 2.866046 4.986472 15 S 4.049653 1.842281 1.845704 4.546404 6.076042 16 O 5.584375 3.450364 2.622011 5.308018 7.209070 17 O 4.795297 2.640094 2.838933 5.369933 6.867344 18 H 4.418804 3.429660 1.112380 2.928868 5.010162 19 H 2.907669 1.105056 3.444939 5.301309 5.894620 11 12 13 14 15 11 H 0.000000 12 H 2.486308 0.000000 13 H 4.986479 2.878344 0.000000 14 H 5.918360 5.351302 4.063536 0.000000 15 S 6.076203 4.547910 2.419170 2.433236 0.000000 16 O 7.523682 6.123845 4.101029 3.043409 1.779057 17 O 6.793675 5.179722 3.428069 3.658902 1.725243 18 H 5.897184 5.294057 4.352443 1.771508 2.453574 19 H 4.994782 2.903216 1.763656 4.376950 2.467148 16 17 18 19 16 O 0.000000 17 O 1.465478 0.000000 18 H 2.503250 2.782056 0.000000 19 H 3.705612 2.516306 3.919365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821122 0.726219 0.097322 2 6 0 0.736183 -0.685059 0.102863 3 6 0 1.887517 -1.460106 -0.039463 4 6 0 3.128830 -0.827301 -0.185294 5 6 0 3.214470 0.567130 -0.190978 6 6 0 2.061242 1.349820 -0.050583 7 6 0 -0.465408 1.448214 0.253716 8 6 0 -0.629671 -1.247752 0.257164 9 1 0 1.823808 -2.546358 -0.040654 10 1 0 4.029947 -1.428184 -0.296817 11 1 0 4.183042 1.051466 -0.306891 12 1 0 2.132325 2.435346 -0.059584 13 1 0 -0.471165 2.122205 1.127281 14 1 0 -0.724665 -1.933407 1.118567 15 16 0 -1.773541 0.177603 0.515132 16 8 0 -3.139491 -0.675368 -0.240953 17 8 0 -2.544958 0.422366 -1.008505 18 1 0 -0.952751 -1.828243 -0.635046 19 1 0 -0.694002 2.082549 -0.621791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6582537 0.6361174 0.5488538 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8108838307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000007 -0.000004 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) = 0.660148650454E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0019 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 0.000041148 -0.000059549 -0.000002219 2 6 -0.000061640 -0.000005482 0.000009247 3 6 0.000019052 0.000042970 -0.000038845 4 6 0.000051840 -0.000042717 0.000004954 5 6 -0.000061188 -0.000004048 0.000030833 6 6 -0.000003457 0.000053500 -0.000035411 7 6 0.000120156 0.000026627 0.000066145 8 6 -0.000035357 -0.000013567 0.000101240 9 1 -0.000004861 -0.000003219 0.000006113 10 1 -0.000008646 0.000004410 -0.000001236 11 1 0.000008100 -0.000002358 -0.000005676 12 1 0.000005193 -0.000005355 0.000004857 13 1 -0.000041918 -0.000004397 -0.000009286 14 1 -0.000001243 -0.000003333 -0.000029868 15 16 -0.000043531 0.000147367 -0.000113771 16 8 0.000115629 -0.000087610 0.000109996 17 8 -0.000042234 0.000004111 -0.000057089 18 1 -0.000022245 -0.000015574 -0.000019022 19 1 -0.000034796 -0.000031777 -0.000020962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147367 RMS 0.000049399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180610 RMS 0.000024203 Search for a local minimum. Step number 26 out of a maximum of 114 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.15D-07 DEPred=-1.83D-07 R= 2.28D+00 Trust test= 2.28D+00 RLast= 5.41D-03 DXMaxT set to 9.76D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00058 0.01016 0.01591 0.01773 0.02031 Eigenvalues --- 0.02117 0.02130 0.02141 0.02194 0.02207 Eigenvalues --- 0.02306 0.02885 0.04395 0.06235 0.06332 Eigenvalues --- 0.07809 0.08188 0.09020 0.10188 0.11452 Eigenvalues --- 0.12919 0.15306 0.15998 0.16000 0.16077 Eigenvalues --- 0.20215 0.20758 0.22002 0.23041 0.24098 Eigenvalues --- 0.24518 0.31663 0.33492 0.33655 0.33803 Eigenvalues --- 0.33959 0.35291 0.36284 0.36671 0.37475 Eigenvalues --- 0.38235 0.38772 0.41920 0.44128 0.45386 Eigenvalues --- 0.47670 0.49028 0.63841 0.65872 0.96751 Eigenvalues --- 1.41755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.55198287D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.20700 -2.18659 0.95779 0.05636 -0.03457 Iteration 1 RMS(Cart)= 0.00039309 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67178 0.00004 -0.00006 0.00008 0.00002 2.67179 R2 2.63795 -0.00004 0.00008 -0.00007 0.00000 2.63795 R3 2.80349 0.00001 0.00002 -0.00001 0.00001 2.80350 R4 2.63651 -0.00003 0.00007 -0.00007 0.00000 2.63651 R5 2.80673 0.00000 0.00001 -0.00001 0.00000 2.80673 R6 2.64735 0.00003 -0.00001 0.00002 0.00000 2.64735 R7 2.05625 0.00000 -0.00003 0.00002 0.00000 2.05624 R8 2.64008 -0.00004 0.00004 -0.00007 -0.00003 2.64005 R9 2.05755 0.00000 0.00001 -0.00001 0.00000 2.05756 R10 2.64713 0.00003 -0.00002 0.00002 0.00001 2.64714 R11 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R12 2.05581 0.00001 -0.00004 0.00004 -0.00001 2.05580 R13 2.08506 -0.00004 -0.00020 -0.00001 -0.00021 2.08485 R14 3.48141 0.00005 0.00023 0.00005 0.00028 3.48169 R15 2.08825 0.00002 0.00011 -0.00002 0.00010 2.08835 R16 2.08826 -0.00002 -0.00020 0.00005 -0.00015 2.08811 R17 3.48788 0.00008 0.00021 0.00006 0.00027 3.48814 R18 2.10209 0.00003 0.00009 -0.00001 0.00009 2.10218 R19 3.36193 -0.00018 -0.00066 -0.00019 -0.00085 3.36108 R20 3.26024 0.00006 0.00011 0.00007 0.00018 3.26042 A1 2.09405 0.00000 0.00004 -0.00004 0.00000 2.09405 A2 2.01892 0.00000 0.00009 -0.00002 0.00008 2.01900 A3 2.17022 0.00000 -0.00013 0.00005 -0.00008 2.17014 A4 2.09964 -0.00001 0.00001 -0.00002 -0.00001 2.09962 A5 2.01952 0.00000 0.00005 0.00002 0.00007 2.01960 A6 2.16400 0.00000 -0.00006 0.00000 -0.00006 2.16394 A7 2.08391 0.00001 -0.00003 0.00004 0.00001 2.08392 A8 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A9 2.09751 -0.00001 0.00003 -0.00004 -0.00002 2.09750 A10 2.10087 0.00000 0.00002 -0.00001 0.00000 2.10087 A11 2.08829 -0.00001 0.00001 -0.00003 -0.00002 2.08827 A12 2.09402 0.00001 -0.00002 0.00004 0.00002 2.09405 A13 2.10228 0.00000 0.00002 -0.00001 0.00000 2.10229 A14 2.09303 0.00001 -0.00002 0.00004 0.00002 2.09305 A15 2.08787 -0.00001 0.00001 -0.00003 -0.00002 2.08785 A16 2.08562 0.00001 -0.00004 0.00004 0.00000 2.08562 A17 2.09980 0.00000 0.00001 -0.00001 0.00001 2.09981 A18 2.09776 -0.00001 0.00003 -0.00004 -0.00001 2.09775 A19 1.96630 0.00001 0.00036 -0.00005 0.00031 1.96661 A20 1.87033 0.00001 -0.00013 0.00003 -0.00010 1.87023 A21 1.95544 -0.00003 -0.00030 -0.00003 -0.00034 1.95511 A22 1.88100 0.00000 0.00006 -0.00002 0.00004 1.88104 A23 1.84995 0.00002 0.00012 0.00012 0.00024 1.85019 A24 1.94061 0.00000 -0.00009 -0.00005 -0.00014 1.94047 A25 1.97697 0.00001 0.00021 -0.00001 0.00020 1.97717 A26 1.86698 0.00000 -0.00009 0.00001 -0.00008 1.86690 A27 1.96218 -0.00001 -0.00018 0.00000 -0.00017 1.96201 A28 1.89329 0.00000 0.00009 -0.00005 0.00005 1.89334 A29 1.85091 0.00000 0.00016 -0.00004 0.00012 1.85103 A30 1.91251 0.00000 -0.00019 0.00008 -0.00011 1.91240 A31 1.64359 -0.00002 0.00000 0.00000 0.00000 1.64359 A32 2.52448 -0.00001 0.00017 0.00001 0.00018 2.52466 A33 1.66527 0.00002 -0.00001 0.00001 0.00000 1.66526 A34 1.61699 0.00002 0.00044 0.00003 0.00047 1.61746 A35 1.83717 -0.00002 -0.00034 -0.00006 -0.00040 1.83677 A36 0.86240 -0.00003 0.00010 -0.00001 0.00009 0.86249 D1 -0.00039 0.00000 0.00000 -0.00005 -0.00005 -0.00043 D2 -3.13490 0.00000 -0.00008 0.00005 -0.00003 -3.13494 D3 3.13999 0.00000 -0.00005 -0.00014 -0.00020 3.13979 D4 0.00547 0.00000 -0.00014 -0.00004 -0.00018 0.00529 D5 -0.00140 0.00000 -0.00007 0.00011 0.00003 -0.00136 D6 3.13732 0.00000 -0.00002 -0.00003 -0.00005 3.13727 D7 3.14152 0.00000 -0.00001 0.00021 0.00020 -3.14147 D8 -0.00295 0.00000 0.00004 0.00007 0.00012 -0.00283 D9 2.12742 0.00000 0.00079 -0.00026 0.00053 2.12795 D10 0.06151 -0.00001 0.00059 -0.00022 0.00037 0.06188 D11 -2.07158 0.00001 0.00098 -0.00016 0.00082 -2.07075 D12 -1.01545 0.00000 0.00073 -0.00035 0.00038 -1.01507 D13 -3.08136 -0.00001 0.00053 -0.00032 0.00021 -3.08115 D14 1.06874 0.00001 0.00092 -0.00026 0.00067 1.06941 D15 0.00216 0.00000 0.00008 -0.00007 0.00001 0.00217 D16 -3.13603 0.00000 -0.00001 0.00010 0.00009 -3.13595 D17 3.13607 0.00000 0.00017 -0.00018 -0.00001 3.13606 D18 -0.00213 0.00000 0.00008 -0.00001 0.00007 -0.00206 D19 -2.15450 0.00000 -0.00056 0.00033 -0.00023 -2.15473 D20 -0.06937 0.00001 -0.00039 0.00028 -0.00010 -0.06947 D21 2.03075 0.00000 -0.00078 0.00039 -0.00040 2.03035 D22 0.99446 0.00000 -0.00065 0.00044 -0.00021 0.99425 D23 3.07959 0.00001 -0.00048 0.00039 -0.00009 3.07950 D24 -1.10347 0.00000 -0.00087 0.00049 -0.00038 -1.10386 D25 -0.00217 0.00000 -0.00009 0.00013 0.00005 -0.00212 D26 -3.14143 0.00000 -0.00020 0.00029 0.00008 -3.14134 D27 3.13604 0.00000 0.00000 -0.00003 -0.00003 3.13600 D28 -0.00322 0.00000 -0.00012 0.00012 0.00000 -0.00322 D29 0.00039 0.00000 0.00002 -0.00008 -0.00006 0.00033 D30 -3.13939 0.00000 -0.00019 0.00024 0.00005 -3.13934 D31 3.13964 0.00000 0.00013 -0.00023 -0.00010 3.13954 D32 -0.00014 0.00000 -0.00007 0.00008 0.00001 -0.00013 D33 0.00140 0.00000 0.00006 -0.00004 0.00002 0.00142 D34 -3.13732 0.00000 0.00001 0.00009 0.00010 -3.13722 D35 3.14118 0.00000 0.00027 -0.00036 -0.00009 3.14110 D36 0.00247 0.00000 0.00022 -0.00022 -0.00001 0.00246 D37 -0.08537 0.00001 -0.00068 0.00032 -0.00036 -0.08573 D38 -1.83999 0.00001 -0.00151 0.00027 -0.00123 -1.84122 D39 -1.93167 0.00003 -0.00034 0.00038 0.00005 -1.93162 D40 -2.20586 0.00000 -0.00107 0.00038 -0.00069 -2.20656 D41 2.32271 -0.00001 -0.00190 0.00033 -0.00157 2.32114 D42 2.23102 0.00002 -0.00073 0.00044 -0.00029 2.23074 D43 2.05694 -0.00002 -0.00120 0.00027 -0.00092 2.05602 D44 0.30233 -0.00002 -0.00202 0.00022 -0.00180 0.30053 D45 0.21064 0.00000 -0.00085 0.00033 -0.00052 0.21012 D46 0.08792 -0.00001 0.00061 -0.00034 0.00027 0.08819 D47 2.62356 -0.00001 0.00087 -0.00033 0.00054 2.62411 D48 1.77693 0.00001 0.00056 -0.00034 0.00022 1.77715 D49 2.22621 0.00001 0.00086 -0.00037 0.00048 2.22669 D50 -1.52134 0.00000 0.00112 -0.00036 0.00076 -1.52058 D51 -2.36797 0.00002 0.00081 -0.00037 0.00044 -2.36753 D52 -2.04365 0.00000 0.00099 -0.00040 0.00059 -2.04306 D53 0.49199 0.00000 0.00125 -0.00039 0.00087 0.49286 D54 -0.35464 0.00002 0.00094 -0.00040 0.00055 -0.35410 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001979 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-6.891106D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.255248 -0.875932 -0.371632 2 6 0 -4.574493 -0.443462 -0.104161 3 6 0 -5.417368 -1.210931 0.700250 4 6 0 -4.943837 -2.412642 1.242679 5 6 0 -3.640513 -2.841347 0.979396 6 6 0 -2.790986 -2.075547 0.170623 7 6 0 -2.449628 0.017053 -1.240234 8 6 0 -4.972174 0.840727 -0.735582 9 1 0 -6.434742 -0.882605 0.903115 10 1 0 -5.598250 -3.014885 1.870819 11 1 0 -3.280601 -3.777853 1.403158 12 1 0 -1.778208 -2.415414 -0.034958 13 1 0 -1.521031 0.359869 -0.753043 14 1 0 -5.320534 1.595799 -0.007919 15 16 0 -3.479511 1.502675 -1.596354 16 8 0 -4.455977 2.328626 -2.832383 17 8 0 -3.719537 1.137993 -3.265543 18 1 0 -5.799689 0.714797 -1.468285 19 1 0 -2.136651 -0.484924 -2.173681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413852 0.000000 3 C 2.436374 1.395180 0.000000 4 C 2.796214 2.414139 1.400918 0.000000 5 C 2.415898 2.792180 2.427632 1.397054 0.000000 6 C 1.395943 2.433127 2.815307 2.428520 1.400807 7 C 1.483548 2.453117 3.752453 4.276606 3.809911 8 C 2.455038 1.485256 2.543445 3.807720 4.274593 9 H 3.425522 2.160551 1.088118 2.163126 3.413239 10 H 3.885018 3.400124 2.158055 1.088812 2.158120 11 H 3.401716 3.881280 3.413055 2.157756 1.089107 12 H 2.159861 3.422366 3.903178 3.413733 2.162988 13 H 2.163374 3.223355 4.445326 4.835838 4.212046 14 H 3.241473 2.173574 2.896310 4.215862 4.846187 15 S 2.684773 2.685716 4.048869 5.053124 5.052815 16 O 4.215001 3.891235 5.092370 6.270866 6.474818 17 O 3.556146 3.636796 4.911984 5.867707 5.819012 18 H 3.194878 2.168757 2.925260 4.226427 4.826940 19 H 2.156740 3.198078 4.421502 4.823683 4.213815 6 7 8 9 10 6 C 0.000000 7 C 2.546766 0.000000 8 C 3.752792 2.701176 0.000000 9 H 3.903410 4.613508 2.791828 0.000000 10 H 3.413760 5.365176 4.695854 2.486521 0.000000 11 H 2.157941 4.698867 5.363480 4.310581 2.484416 12 H 1.087884 2.796496 4.614623 4.991271 4.310925 13 H 2.897791 1.103254 3.484526 5.332087 5.907396 14 H 4.461981 3.500448 1.104980 2.865995 4.986501 15 S 4.049685 1.842431 1.845846 4.546459 6.076075 16 O 5.584531 3.450180 2.622380 5.308621 7.209577 17 O 4.795444 2.640275 2.838691 5.369624 6.867181 18 H 4.418636 3.429543 1.112427 2.928912 5.010062 19 H 2.907576 1.105106 3.444659 5.300793 5.894180 11 12 13 14 15 11 H 0.000000 12 H 2.486283 0.000000 13 H 4.986585 2.878190 0.000000 14 H 5.918497 5.351508 4.064352 0.000000 15 S 6.076233 4.547945 2.419261 2.433344 0.000000 16 O 7.523988 6.123883 4.100435 3.043368 1.778608 17 O 6.793745 5.179975 3.428055 3.658537 1.725340 18 H 5.897025 5.293861 4.352524 1.771559 2.453646 19 H 4.994576 2.903345 1.763767 4.376876 2.467211 16 17 18 19 16 O 0.000000 17 O 1.465462 0.000000 18 H 2.504150 2.781414 0.000000 19 H 3.705297 2.516257 3.918516 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821148 0.726212 0.097341 2 6 0 0.736214 -0.685076 0.102764 3 6 0 1.887574 -1.460092 -0.039529 4 6 0 3.128895 -0.827264 -0.185201 5 6 0 3.214534 0.567152 -0.190704 6 6 0 2.061286 1.349830 -0.050357 7 6 0 -0.465380 1.448292 0.253420 8 6 0 -0.629612 -1.247884 0.256883 9 1 0 1.823884 -2.546343 -0.040895 10 1 0 4.030003 -1.428153 -0.296775 11 1 0 4.183101 1.051523 -0.306537 12 1 0 2.132369 2.435352 -0.059311 13 1 0 -0.471462 2.122663 1.126551 14 1 0 -0.724787 -1.933778 1.117971 15 16 0 -1.773558 0.177556 0.515054 16 8 0 -3.139876 -0.674745 -0.240067 17 8 0 -2.544846 0.421848 -1.008834 18 1 0 -0.952567 -1.827970 -0.635694 19 1 0 -0.693786 2.081970 -0.622675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6585400 0.6360843 0.5488346 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8099702372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000003 0.000003 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) = 0.660146544538E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0019 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 0.000048531 -0.000048707 0.000007294 2 6 -0.000052472 0.000001025 0.000021737 3 6 0.000019283 0.000041018 -0.000043144 4 6 0.000040659 -0.000040328 0.000008581 5 6 -0.000050376 -0.000011461 0.000023436 6 6 -0.000011726 0.000052859 -0.000034795 7 6 0.000030299 0.000020292 0.000005254 8 6 -0.000011317 -0.000029027 0.000023329 9 1 -0.000004829 -0.000000270 0.000008104 10 1 -0.000006495 0.000004338 0.000000811 11 1 0.000007801 -0.000000574 -0.000002395 12 1 0.000008164 -0.000003638 0.000006402 13 1 -0.000017942 -0.000000370 0.000009716 14 1 -0.000007726 0.000009089 -0.000008082 15 16 0.000025254 0.000058643 -0.000018499 16 8 0.000026467 -0.000027146 0.000052770 17 8 -0.000015160 -0.000013715 -0.000053825 18 1 -0.000009483 -0.000001885 -0.000001392 19 1 -0.000018930 -0.000010143 -0.000005302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058643 RMS 0.000026162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063809 RMS 0.000012451 Search for a local minimum. Step number 27 out of a maximum of 114 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.11D-07 DEPred=-6.89D-08 R= 3.06D+00 Trust test= 3.06D+00 RLast= 4.00D-03 DXMaxT set to 9.76D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.01061 0.01576 0.01771 0.02073 Eigenvalues --- 0.02081 0.02125 0.02132 0.02200 0.02209 Eigenvalues --- 0.02270 0.02934 0.03986 0.05567 0.06523 Eigenvalues --- 0.07723 0.07921 0.08958 0.10157 0.11197 Eigenvalues --- 0.12716 0.15582 0.15999 0.16000 0.16065 Eigenvalues --- 0.19372 0.20569 0.22000 0.22646 0.24211 Eigenvalues --- 0.24518 0.31766 0.33135 0.33655 0.33803 Eigenvalues --- 0.33925 0.34909 0.35663 0.36624 0.37340 Eigenvalues --- 0.37706 0.38732 0.41929 0.44152 0.45289 Eigenvalues --- 0.47659 0.49413 0.50679 0.65053 0.96288 Eigenvalues --- 1.43693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.80519076D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66353 -0.67693 -0.57464 0.82784 -0.23980 Iteration 1 RMS(Cart)= 0.00018668 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67179 0.00003 0.00011 0.00002 0.00013 2.67192 R2 2.63795 -0.00004 -0.00008 -0.00004 -0.00012 2.63783 R3 2.80350 0.00000 0.00002 0.00000 0.00003 2.80353 R4 2.63651 -0.00003 -0.00007 -0.00004 -0.00011 2.63640 R5 2.80673 -0.00001 -0.00002 -0.00001 -0.00003 2.80670 R6 2.64735 0.00003 0.00010 0.00001 0.00011 2.64746 R7 2.05624 0.00001 0.00003 0.00000 0.00003 2.05627 R8 2.64005 -0.00003 -0.00007 -0.00005 -0.00012 2.63993 R9 2.05756 0.00000 0.00002 -0.00002 0.00001 2.05756 R10 2.64714 0.00003 0.00010 0.00001 0.00011 2.64725 R11 2.05811 0.00000 0.00002 -0.00002 0.00001 2.05812 R12 2.05580 0.00001 0.00003 0.00000 0.00003 2.05584 R13 2.08485 -0.00001 -0.00014 0.00002 -0.00011 2.08474 R14 3.48169 0.00000 0.00013 -0.00003 0.00010 3.48179 R15 2.08835 0.00000 0.00006 -0.00002 0.00005 2.08840 R16 2.08811 0.00000 -0.00005 0.00002 -0.00003 2.08808 R17 3.48814 0.00004 0.00013 -0.00001 0.00013 3.48827 R18 2.10218 0.00001 0.00009 -0.00003 0.00007 2.10225 R19 3.36108 -0.00006 -0.00024 -0.00006 -0.00031 3.36077 R20 3.26042 0.00006 0.00012 0.00002 0.00014 3.26056 A1 2.09405 0.00000 -0.00002 -0.00001 -0.00003 2.09402 A2 2.01900 0.00000 0.00000 -0.00001 -0.00001 2.01898 A3 2.17014 0.00001 0.00002 0.00002 0.00004 2.17018 A4 2.09962 0.00000 -0.00002 0.00000 -0.00002 2.09960 A5 2.01960 0.00000 0.00002 -0.00001 0.00001 2.01960 A6 2.16394 0.00000 0.00000 0.00002 0.00001 2.16396 A7 2.08392 0.00001 0.00004 0.00000 0.00004 2.08397 A8 2.10176 0.00000 0.00001 0.00003 0.00005 2.10181 A9 2.09750 -0.00001 -0.00006 -0.00003 -0.00009 2.09741 A10 2.10087 0.00000 -0.00002 0.00000 -0.00002 2.10085 A11 2.08827 -0.00001 -0.00006 -0.00002 -0.00008 2.08819 A12 2.09405 0.00001 0.00008 0.00002 0.00010 2.09415 A13 2.10229 0.00000 -0.00002 0.00000 -0.00002 2.10226 A14 2.09305 0.00001 0.00008 0.00002 0.00010 2.09315 A15 2.08785 -0.00001 -0.00006 -0.00002 -0.00008 2.08777 A16 2.08562 0.00001 0.00005 0.00000 0.00005 2.08567 A17 2.09981 0.00000 0.00000 0.00003 0.00004 2.09985 A18 2.09775 -0.00001 -0.00005 -0.00004 -0.00009 2.09766 A19 1.96661 0.00000 0.00014 -0.00008 0.00006 1.96667 A20 1.87023 0.00001 -0.00002 0.00002 0.00000 1.87023 A21 1.95511 -0.00001 -0.00027 0.00001 -0.00026 1.95485 A22 1.88104 0.00000 0.00001 0.00000 0.00001 1.88105 A23 1.85019 0.00001 0.00025 0.00005 0.00030 1.85048 A24 1.94047 0.00000 -0.00011 0.00000 -0.00011 1.94036 A25 1.97717 0.00001 0.00019 -0.00003 0.00016 1.97733 A26 1.86690 0.00000 -0.00001 0.00002 0.00001 1.86691 A27 1.96201 0.00000 -0.00015 0.00004 -0.00010 1.96191 A28 1.89334 0.00000 -0.00002 0.00001 -0.00001 1.89333 A29 1.85103 0.00000 -0.00004 -0.00002 -0.00006 1.85097 A30 1.91240 0.00000 0.00003 -0.00003 0.00000 1.91240 A31 1.64359 0.00000 -0.00001 -0.00001 -0.00002 1.64356 A32 2.52466 0.00001 0.00007 0.00007 0.00014 2.52479 A33 1.66526 0.00000 0.00003 0.00004 0.00007 1.66533 A34 1.61746 0.00000 0.00010 -0.00002 0.00008 1.61754 A35 1.83677 -0.00001 -0.00014 -0.00013 -0.00027 1.83651 A36 0.86249 0.00000 0.00001 0.00003 0.00004 0.86253 D1 -0.00043 0.00000 -0.00003 -0.00002 -0.00005 -0.00048 D2 -3.13494 0.00000 0.00007 -0.00005 0.00002 -3.13492 D3 3.13979 0.00000 -0.00019 0.00003 -0.00015 3.13964 D4 0.00529 0.00000 -0.00010 0.00000 -0.00009 0.00520 D5 -0.00136 0.00000 0.00007 0.00001 0.00007 -0.00129 D6 3.13727 0.00000 0.00007 0.00011 0.00019 3.13746 D7 -3.14147 0.00000 0.00024 -0.00005 0.00019 -3.14127 D8 -0.00283 0.00000 0.00025 0.00006 0.00031 -0.00252 D9 2.12795 0.00000 0.00031 -0.00009 0.00022 2.12817 D10 0.06188 0.00000 0.00023 -0.00007 0.00017 0.06204 D11 -2.07075 0.00001 0.00055 -0.00008 0.00046 -2.07029 D12 -1.01507 0.00000 0.00014 -0.00004 0.00010 -1.01497 D13 -3.08115 0.00000 0.00006 -0.00001 0.00005 -3.08110 D14 1.06941 0.00000 0.00038 -0.00003 0.00035 1.06975 D15 0.00217 0.00000 -0.00003 0.00003 0.00000 0.00217 D16 -3.13595 0.00000 -0.00004 -0.00008 -0.00013 -3.13607 D17 3.13606 0.00000 -0.00013 0.00006 -0.00007 3.13599 D18 -0.00206 0.00000 -0.00014 -0.00005 -0.00019 -0.00225 D19 -2.15473 0.00000 -0.00017 0.00005 -0.00012 -2.15485 D20 -0.06947 0.00000 -0.00009 0.00006 -0.00003 -0.06950 D21 2.03035 0.00000 -0.00015 0.00006 -0.00008 2.03027 D22 0.99425 0.00000 -0.00007 0.00002 -0.00005 0.99419 D23 3.07950 0.00000 0.00001 0.00003 0.00004 3.07954 D24 -1.10386 0.00000 -0.00005 0.00003 -0.00002 -1.10388 D25 -0.00212 0.00000 0.00004 -0.00003 0.00001 -0.00211 D26 -3.14134 0.00000 0.00003 -0.00006 -0.00003 -3.14137 D27 3.13600 0.00000 0.00006 0.00008 0.00014 3.13615 D28 -0.00322 0.00000 0.00004 0.00006 0.00010 -0.00312 D29 0.00033 0.00000 -0.00001 0.00002 0.00001 0.00034 D30 -3.13934 0.00000 0.00001 -0.00006 -0.00004 -3.13939 D31 3.13954 0.00000 0.00001 0.00005 0.00006 3.13960 D32 -0.00013 0.00000 0.00003 -0.00003 0.00000 -0.00013 D33 0.00142 0.00000 -0.00005 -0.00001 -0.00006 0.00136 D34 -3.13722 0.00000 -0.00006 -0.00011 -0.00017 -3.13739 D35 3.14110 0.00000 -0.00007 0.00007 0.00000 3.14110 D36 0.00246 0.00000 -0.00007 -0.00004 -0.00011 0.00234 D37 -0.08573 0.00000 -0.00024 0.00009 -0.00015 -0.08588 D38 -1.84122 0.00001 -0.00042 0.00011 -0.00031 -1.84153 D39 -1.93162 0.00001 -0.00010 0.00022 0.00012 -1.93151 D40 -2.20656 0.00000 -0.00040 0.00017 -0.00023 -2.20679 D41 2.32114 0.00001 -0.00058 0.00019 -0.00040 2.32074 D42 2.23074 0.00001 -0.00026 0.00030 0.00003 2.23077 D43 2.05602 -0.00001 -0.00065 0.00011 -0.00054 2.05548 D44 0.30053 0.00000 -0.00083 0.00013 -0.00070 0.29983 D45 0.21012 0.00000 -0.00051 0.00024 -0.00027 0.20985 D46 0.08819 0.00000 0.00019 -0.00008 0.00010 0.08830 D47 2.62411 0.00000 0.00027 -0.00002 0.00026 2.62436 D48 1.77715 0.00000 0.00021 -0.00006 0.00014 1.77729 D49 2.22669 0.00000 0.00040 -0.00010 0.00030 2.22699 D50 -1.52058 0.00001 0.00049 -0.00004 0.00045 -1.52013 D51 -2.36753 0.00001 0.00042 -0.00008 0.00034 -2.36720 D52 -2.04306 0.00000 0.00036 -0.00013 0.00022 -2.04284 D53 0.49286 0.00000 0.00044 -0.00007 0.00037 0.49323 D54 -0.35410 0.00000 0.00037 -0.00011 0.00026 -0.35384 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-2.723591D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3952 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4853 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1033 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8424 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1051 -DE/DX = 0.0 ! ! R16 R(8,14) 1.105 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8458 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1124 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7786 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.7253 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.9802 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.6799 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.3398 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2996 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.7143 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.9847 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3999 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4222 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1776 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.371 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.6489 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.98 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4521 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.923 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.6249 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4971 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.3104 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1922 -DE/DX = 0.0 ! ! A19 A(1,7,13) 112.6783 -DE/DX = 0.0 ! ! A20 A(1,7,15) 107.1561 -DE/DX = 0.0 ! ! A21 A(1,7,19) 112.0195 -DE/DX = 0.0 ! ! A22 A(13,7,15) 107.7755 -DE/DX = 0.0 ! ! A23 A(13,7,19) 106.0079 -DE/DX = 0.0 ! ! A24 A(15,7,19) 111.1807 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.2836 -DE/DX = 0.0 ! ! A26 A(2,8,15) 106.9654 -DE/DX = 0.0 ! ! A27 A(2,8,18) 112.4148 -DE/DX = 0.0 ! ! A28 A(14,8,15) 108.4803 -DE/DX = 0.0 ! ! A29 A(14,8,18) 106.0561 -DE/DX = 0.0 ! ! A30 A(15,8,18) 109.5723 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.1705 -DE/DX = 0.0 ! ! A32 A(7,15,16) 144.6522 -DE/DX = 0.0 ! ! A33 A(7,15,17) 95.4126 -DE/DX = 0.0 ! ! A34 A(8,15,16) 92.6736 -DE/DX = 0.0 ! ! A35 A(8,15,17) 105.2394 -DE/DX = 0.0 ! ! A36 A(16,15,17) 49.4172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0248 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.6186 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.897 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3032 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0781 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.7524 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9928 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.1622 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.9227 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 3.5453 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -118.6455 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -58.1593 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -176.5368 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 61.2725 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.1242 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.6765 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.6828 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.1179 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -123.4569 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -3.9805 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 116.3306 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 56.9661 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 176.4425 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -63.2464 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.1214 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9857 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.6798 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1844 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0187 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.8712 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.8825 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0073 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0814 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.7494 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9716 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1408 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -4.912 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -105.4942 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -110.6739 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -126.4263 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 132.9915 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 127.8118 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 117.801 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 17.2188 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 12.0391 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 5.053 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 150.3502 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 101.8233 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 127.5799 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -87.1228 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -135.6497 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -117.0587 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 28.2386 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) -20.2883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.255248 -0.875932 -0.371632 2 6 0 -4.574493 -0.443462 -0.104161 3 6 0 -5.417368 -1.210931 0.700250 4 6 0 -4.943837 -2.412642 1.242679 5 6 0 -3.640513 -2.841347 0.979396 6 6 0 -2.790986 -2.075547 0.170623 7 6 0 -2.449628 0.017053 -1.240234 8 6 0 -4.972174 0.840727 -0.735582 9 1 0 -6.434742 -0.882605 0.903115 10 1 0 -5.598250 -3.014885 1.870819 11 1 0 -3.280601 -3.777853 1.403158 12 1 0 -1.778208 -2.415414 -0.034958 13 1 0 -1.521031 0.359869 -0.753043 14 1 0 -5.320534 1.595799 -0.007919 15 16 0 -3.479511 1.502675 -1.596354 16 8 0 -4.455977 2.328626 -2.832383 17 8 0 -3.719537 1.137993 -3.265543 18 1 0 -5.799689 0.714797 -1.468285 19 1 0 -2.136651 -0.484924 -2.173681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413852 0.000000 3 C 2.436374 1.395180 0.000000 4 C 2.796214 2.414139 1.400918 0.000000 5 C 2.415898 2.792180 2.427632 1.397054 0.000000 6 C 1.395943 2.433127 2.815307 2.428520 1.400807 7 C 1.483548 2.453117 3.752453 4.276606 3.809911 8 C 2.455038 1.485256 2.543445 3.807720 4.274593 9 H 3.425522 2.160551 1.088118 2.163126 3.413239 10 H 3.885018 3.400124 2.158055 1.088812 2.158120 11 H 3.401716 3.881280 3.413055 2.157756 1.089107 12 H 2.159861 3.422366 3.903178 3.413733 2.162988 13 H 2.163374 3.223355 4.445326 4.835838 4.212046 14 H 3.241473 2.173574 2.896310 4.215862 4.846187 15 S 2.684773 2.685716 4.048869 5.053124 5.052815 16 O 4.215001 3.891235 5.092370 6.270866 6.474818 17 O 3.556146 3.636796 4.911984 5.867707 5.819012 18 H 3.194878 2.168757 2.925260 4.226427 4.826940 19 H 2.156740 3.198078 4.421502 4.823683 4.213815 6 7 8 9 10 6 C 0.000000 7 C 2.546766 0.000000 8 C 3.752792 2.701176 0.000000 9 H 3.903410 4.613508 2.791828 0.000000 10 H 3.413760 5.365176 4.695854 2.486521 0.000000 11 H 2.157941 4.698867 5.363480 4.310581 2.484416 12 H 1.087884 2.796496 4.614623 4.991271 4.310925 13 H 2.897791 1.103254 3.484526 5.332087 5.907396 14 H 4.461981 3.500448 1.104980 2.865995 4.986501 15 S 4.049685 1.842431 1.845846 4.546459 6.076075 16 O 5.584531 3.450180 2.622380 5.308621 7.209577 17 O 4.795444 2.640275 2.838691 5.369624 6.867181 18 H 4.418636 3.429543 1.112427 2.928912 5.010062 19 H 2.907576 1.105106 3.444659 5.300793 5.894180 11 12 13 14 15 11 H 0.000000 12 H 2.486283 0.000000 13 H 4.986585 2.878190 0.000000 14 H 5.918497 5.351508 4.064352 0.000000 15 S 6.076233 4.547945 2.419261 2.433344 0.000000 16 O 7.523988 6.123883 4.100435 3.043368 1.778608 17 O 6.793745 5.179975 3.428055 3.658537 1.725340 18 H 5.897025 5.293861 4.352524 1.771559 2.453646 19 H 4.994576 2.903345 1.763767 4.376876 2.467211 16 17 18 19 16 O 0.000000 17 O 1.465462 0.000000 18 H 2.504150 2.781414 0.000000 19 H 3.705297 2.516257 3.918516 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821148 0.726212 0.097341 2 6 0 0.736214 -0.685076 0.102764 3 6 0 1.887574 -1.460092 -0.039529 4 6 0 3.128895 -0.827264 -0.185201 5 6 0 3.214534 0.567152 -0.190704 6 6 0 2.061286 1.349830 -0.050357 7 6 0 -0.465380 1.448292 0.253420 8 6 0 -0.629612 -1.247884 0.256883 9 1 0 1.823884 -2.546343 -0.040895 10 1 0 4.030003 -1.428153 -0.296775 11 1 0 4.183101 1.051523 -0.306537 12 1 0 2.132369 2.435352 -0.059311 13 1 0 -0.471462 2.122663 1.126551 14 1 0 -0.724787 -1.933778 1.117971 15 16 0 -1.773558 0.177556 0.515054 16 8 0 -3.139876 -0.674745 -0.240067 17 8 0 -2.544846 0.421848 -1.008834 18 1 0 -0.952567 -1.827970 -0.635694 19 1 0 -0.693786 2.081970 -0.622675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6585400 0.6360843 0.5488346 ********************************************************************** 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 -- -1.15673 -1.10856 -1.03586 -0.99136 -0.94286 Alpha occ. eigenvalues -- -0.91564 -0.89792 -0.79229 -0.77682 -0.74806 Alpha occ. eigenvalues -- -0.63643 -0.61182 -0.59354 -0.58652 -0.58018 Alpha occ. eigenvalues -- -0.53831 -0.53716 -0.52849 -0.51557 -0.50291 Alpha occ. eigenvalues -- -0.48567 -0.46636 -0.45819 -0.44985 -0.39477 Alpha occ. eigenvalues -- -0.36517 -0.35303 -0.33724 -0.33066 Alpha virt. eigenvalues -- -0.00888 -0.00052 0.00132 0.01820 0.03241 Alpha virt. eigenvalues -- 0.05806 0.08474 0.12256 0.13224 0.15553 Alpha virt. eigenvalues -- 0.16429 0.16562 0.17087 0.17320 0.17568 Alpha virt. eigenvalues -- 0.18109 0.18743 0.19614 0.20179 0.20498 Alpha virt. eigenvalues -- 0.20655 0.21352 0.21629 0.21781 0.21965 Alpha virt. eigenvalues -- 0.22327 0.22474 0.23299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15673 -1.10856 -1.03586 -0.99136 -0.94286 1 1 C 1S 0.23518 0.34376 -0.17665 -0.28373 0.03057 2 1PX -0.05357 0.09678 0.17506 -0.03564 0.06289 3 1PY -0.04699 -0.06593 0.01822 -0.19637 0.03198 4 1PZ 0.00415 -0.00895 -0.02502 0.00360 -0.00505 5 2 C 1S 0.24693 0.34030 -0.16848 0.28375 -0.05932 6 1PX -0.05492 0.10820 0.17093 0.01009 -0.06434 7 1PY 0.04544 0.05613 -0.04538 -0.20658 0.03223 8 1PZ 0.00434 -0.00986 -0.02472 -0.00133 0.00932 9 3 C 1S 0.10190 0.32370 0.15241 0.37407 -0.17208 10 1PX -0.03627 -0.00048 0.12497 -0.05697 -0.01334 11 1PY 0.04374 0.12493 0.04543 0.00773 -0.00366 12 1PZ 0.00417 0.00147 -0.01545 0.00743 0.00174 13 4 C 1S 0.06148 0.31346 0.32525 0.14596 -0.08172 14 1PX -0.03251 -0.10253 -0.03261 -0.08262 0.04591 15 1PY 0.01444 0.06592 0.06732 -0.10691 0.07426 16 1PZ 0.00390 0.01278 0.00412 0.00961 -0.00518 17 5 C 1S 0.06084 0.31343 0.32319 -0.15532 0.11922 18 1PX -0.03325 -0.10947 -0.03892 0.06850 -0.02983 19 1PY -0.01096 -0.05286 -0.06454 -0.11306 0.06839 20 1PZ 0.00391 0.01322 0.00444 -0.00867 0.00399 21 6 C 1S 0.09639 0.32355 0.14420 -0.37325 0.16855 22 1PX -0.03786 -0.01739 0.12067 0.05394 0.03219 23 1PY -0.03933 -0.12384 -0.06078 0.00419 -0.00644 24 1PZ 0.00409 0.00256 -0.01533 -0.00681 -0.00317 25 7 C 1S 0.23836 0.07618 -0.28608 -0.30097 -0.07920 26 1PX -0.01912 0.08676 -0.03175 -0.07338 0.03246 27 1PY -0.09491 -0.02149 0.06728 -0.01593 -0.00416 28 1PZ -0.00858 -0.00137 -0.00972 0.01020 0.00681 29 8 C 1S 0.28138 0.05538 -0.26633 0.30821 0.10461 30 1PX -0.01848 0.09808 -0.04846 0.07688 -0.06042 31 1PY 0.10101 0.00852 -0.06206 -0.03323 0.00081 32 1PZ -0.00820 -0.00133 -0.01116 -0.00581 0.01214 33 9 H 1S 0.03094 0.09312 0.04316 0.16977 -0.07543 34 10 H 1S 0.01375 0.08935 0.11767 0.06194 -0.03824 35 11 H 1S 0.01357 0.08942 0.11703 -0.06563 0.05593 36 12 H 1S 0.02815 0.09323 0.03934 -0.16777 0.07429 37 13 H 1S 0.07863 0.03065 -0.11190 -0.13835 -0.03373 38 14 H 1S 0.09529 0.02126 -0.10177 0.14478 0.05455 39 15 S 1S 0.55378 -0.18106 -0.09848 -0.01034 0.07867 40 1PX 0.02390 0.10467 -0.23635 -0.01238 -0.05641 41 1PY -0.04678 0.02241 -0.01549 -0.13122 -0.16297 42 1PZ -0.20178 0.10691 -0.08717 0.01962 0.05135 43 1D 0 -0.00478 -0.00836 0.02439 -0.00360 -0.02255 44 1D+1 0.02245 -0.01891 0.02525 -0.00108 0.00033 45 1D-1 0.00181 -0.00133 0.00187 0.00581 0.01662 46 1D+2 0.01000 -0.00322 0.00585 -0.00223 0.00348 47 1D-2 0.00853 -0.00513 0.00321 -0.01754 0.01086 48 16 O 1S 0.24292 -0.19923 0.29133 0.10947 0.66165 49 1PX 0.15150 -0.08865 0.06929 0.01788 0.04585 50 1PY 0.12445 -0.09084 0.11219 -0.01233 -0.01623 51 1PZ 0.00079 0.00799 -0.03735 0.01569 0.06657 52 17 O 1S 0.38325 -0.28010 0.37711 -0.12645 -0.58842 53 1PX 0.06496 -0.01281 -0.04079 -0.01815 -0.06182 54 1PY -0.08760 0.06390 -0.08442 -0.02724 -0.09768 55 1PZ 0.19311 -0.11609 0.09780 -0.00997 0.03798 56 18 H 1S 0.10845 0.01045 -0.08618 0.13656 0.05125 57 19 H 1S 0.08968 0.02229 -0.10024 -0.13835 -0.04558 6 7 8 9 10 O O O O O Eigenvalues -- -0.91564 -0.89792 -0.79229 -0.77682 -0.74806 1 1 C 1S -0.28668 -0.09513 -0.14593 0.11797 -0.24021 2 1PX -0.10823 0.14440 0.20749 0.06960 -0.12065 3 1PY 0.07129 -0.05840 0.15832 -0.29074 -0.13869 4 1PZ 0.01525 -0.01862 -0.02465 -0.00844 0.01378 5 2 C 1S -0.28727 0.06416 -0.14279 0.13953 0.23652 6 1PX -0.09250 -0.16744 0.18730 0.10376 0.09258 7 1PY -0.05914 -0.05054 -0.18607 0.26855 -0.16686 8 1PZ 0.01324 0.01961 -0.02264 -0.00985 -0.01162 9 3 C 1S -0.07553 -0.26243 0.31608 -0.12207 0.09192 10 1PX 0.19488 -0.13182 -0.01570 -0.02411 -0.31637 11 1PY -0.02752 -0.00095 -0.10994 0.16458 0.01932 12 1PZ -0.02303 0.01548 0.00190 0.00395 0.03820 13 4 C 1S 0.34666 -0.21162 -0.17417 -0.03378 -0.27684 14 1PX 0.10186 0.07722 -0.20327 -0.01933 -0.04496 15 1PY 0.08602 0.16346 -0.18290 0.08681 0.18752 16 1PZ -0.01161 -0.00877 0.02362 0.00283 0.00598 17 5 C 1S 0.31256 0.24871 -0.16479 -0.01792 0.27855 18 1PX 0.10011 -0.04217 -0.17922 -0.02717 0.07266 19 1PY -0.12276 0.15775 0.21292 -0.07308 0.18325 20 1PZ -0.01214 0.00564 0.02207 0.00318 -0.00801 21 6 C 1S -0.12310 0.24699 0.31978 -0.12529 -0.08846 22 1PX 0.18180 0.15053 0.00543 -0.02442 0.31736 23 1PY 0.00545 -0.01587 0.10964 -0.16033 -0.01089 24 1PZ -0.02145 -0.01815 -0.00011 0.00265 -0.03833 25 7 C 1S 0.14755 -0.35398 -0.08184 -0.29227 0.19547 26 1PX -0.15034 -0.01388 -0.12187 -0.07099 -0.18210 27 1PY -0.01130 -0.03329 0.03155 -0.20950 0.07662 28 1PZ 0.02702 -0.00356 0.01537 0.00663 0.02529 29 8 C 1S 0.10193 0.37080 -0.07676 -0.28465 -0.18314 30 1PX -0.14072 0.01017 -0.12655 -0.03888 0.19306 31 1PY 0.03366 -0.04460 -0.01499 0.22647 0.05484 32 1PZ 0.02935 0.00179 0.01982 0.00598 -0.02687 33 9 H 1S -0.02416 -0.11331 0.20690 -0.15377 0.04043 34 10 H 1S 0.17810 -0.10881 -0.11919 -0.05436 -0.21108 35 11 H 1S 0.16148 0.12931 -0.11338 -0.04308 0.21544 36 12 H 1S -0.04491 0.10792 0.20792 -0.15427 -0.03327 37 13 H 1S 0.07292 -0.17298 -0.01836 -0.20696 0.13188 38 14 H 1S 0.05099 0.18120 -0.01412 -0.20891 -0.12773 39 15 S 1S 0.35441 -0.03742 0.33128 0.32987 0.01312 40 1PX 0.13921 0.02780 -0.03588 -0.02259 0.00110 41 1PY 0.01712 -0.13509 0.00089 -0.00391 0.19593 42 1PZ 0.01383 -0.00572 -0.01658 -0.02840 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24 1PZ 1.02838 25 7 C 1S 1.13234 26 1PX 1.09006 27 1PY 1.15395 28 1PZ 1.20037 29 8 C 1S 1.12611 30 1PX 1.03526 31 1PY 1.09652 32 1PZ 1.20865 33 9 H 1S 0.84687 34 10 H 1S 0.85058 35 11 H 1S 0.85252 36 12 H 1S 0.84464 37 13 H 1S 0.81460 38 14 H 1S 0.81205 39 15 S 1S 1.85556 40 1PX 0.90276 41 1PY 0.90669 42 1PZ 0.98340 43 1D 0 0.10791 44 1D+1 0.02374 45 1D-1 0.01990 46 1D+2 0.01587 47 1D-2 0.18254 48 16 O 1S 1.96370 49 1PX 1.62419 50 1PY 1.39858 51 1PZ 1.46068 52 17 O 1S 1.95596 53 1PX 1.56862 54 1PY 1.44345 55 1PZ 1.35121 56 18 H 1S 0.78838 57 19 H 1S 0.80595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.947111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.006323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149671 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.128560 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.186289 7 C 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.814596 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.812046 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.998370 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.447140 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.319230 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.788376 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805946 Mulliken charges: 1 1 C 0.052889 2 C -0.006323 3 C -0.158464 4 C -0.149671 5 C -0.128560 6 C -0.186289 7 C -0.576716 8 C -0.466546 9 H 0.153128 10 H 0.149421 11 H 0.147475 12 H 0.155360 13 H 0.185404 14 H 0.187954 15 S 1.001630 16 O -0.447140 17 O -0.319230 18 H 0.211624 19 H 0.194054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052889 2 C -0.006323 3 C -0.005335 4 C -0.000250 5 C 0.018915 6 C -0.030929 7 C -0.197258 8 C -0.066969 15 S 1.001630 16 O -0.447140 17 O -0.319230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5354 Y= 0.2885 Z= 2.7228 Tot= 5.2979 N-N= 3.378099702372D+02 E-N=-6.041426648258D+02 KE=-3.406928823208D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156730 -0.976185 2 O -1.108560 -1.052685 3 O -1.035863 -0.958151 4 O -0.991361 -0.994205 5 O -0.942859 -0.767348 6 O -0.915636 -0.845980 7 O -0.897925 -0.881101 8 O -0.792287 -0.739157 9 O -0.776824 -0.740648 10 O -0.748060 -0.730396 11 O -0.636433 -0.624722 12 O -0.611815 -0.475799 13 O -0.593538 -0.521404 14 O -0.586523 -0.589687 15 O -0.580182 -0.506005 16 O -0.538313 -0.503542 17 O -0.537159 -0.522919 18 O -0.528487 -0.490088 19 O -0.515572 -0.448915 20 O -0.502906 -0.428593 21 O -0.485674 -0.424265 22 O -0.466360 -0.438030 23 O -0.458193 -0.393105 24 O -0.449850 -0.438734 25 O -0.394770 -0.296607 26 O -0.365173 -0.395419 27 O -0.353027 -0.385561 28 O -0.337241 -0.197895 29 O -0.330657 -0.267498 30 V -0.008875 -0.134721 31 V -0.000521 -0.284572 32 V 0.001317 -0.285886 33 V 0.018205 -0.166493 34 V 0.032408 -0.080205 35 V 0.058058 -0.109196 36 V 0.084736 -0.242984 37 V 0.122561 -0.206450 38 V 0.132244 -0.207191 39 V 0.155534 -0.173027 40 V 0.164290 -0.182275 41 V 0.165619 -0.191824 42 V 0.170873 -0.173213 43 V 0.173196 -0.188739 44 V 0.175677 -0.251449 45 V 0.181087 -0.199066 46 V 0.187430 -0.249700 47 V 0.196141 -0.246358 48 V 0.201790 -0.253520 49 V 0.204982 -0.139990 50 V 0.206554 -0.246475 51 V 0.213520 -0.226958 52 V 0.216287 -0.230689 53 V 0.217806 -0.198032 54 V 0.219648 -0.184141 55 V 0.223268 -0.191785 56 V 0.224743 -0.133732 57 V 0.232987 -0.118935 Total kinetic energy from orbitals=-3.406928823208D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.2552483364,-0.8759320029,-0.3 716322817|C,-4.5744925351,-0.4434618209,-0.1041613813|C,-5.4173684296, -1.2109306278,0.7002504651|C,-4.9438372541,-2.4126419426,1.2426792215| C,-3.6405132844,-2.8413471834,0.9793962521|C,-2.7909856435,-2.07554728 43,0.17062286|C,-2.4496282383,0.0170533559,-1.2402338144|C,-4.97217432 44,0.8407271797,-0.7355823852|H,-6.4347417609,-0.882605407,0.903114503 8|H,-5.5982499722,-3.0148852641,1.8708185418|H,-3.2806009483,-3.777853 1437,1.4031577862|H,-1.7782078591,-2.4154135054,-0.0349579565|H,-1.521 0308091,0.3598686654,-0.7530431562|H,-5.3205344716,1.5957988007,-0.007 9194286|S,-3.4795112085,1.5026748808,-1.5963539595|O,-4.4559766577,2.3 286261701,-2.832382768|O,-3.7195371155,1.1379929745,-3.2655430565|H,-5 .7996893622,0.714797306,-1.4682853426|H,-2.1366506592,-0.4849235311,-2 .1736814401||Version=EM64W-G09RevD.01|State=1-A|HF=0.0660147|RMSD=6.42 4e-009|RMSF=2.616e-005|Dipole=0.3647858,-0.7709087,1.9018667|PG=C01 [X (C8H8O2S1)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 21:09:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2552483364,-0.8759320029,-0.3716322817 C,0,-4.5744925351,-0.4434618209,-0.1041613813 C,0,-5.4173684296,-1.2109306278,0.7002504651 C,0,-4.9438372541,-2.4126419426,1.2426792215 C,0,-3.6405132844,-2.8413471834,0.9793962521 C,0,-2.7909856435,-2.0755472843,0.17062286 C,0,-2.4496282383,0.0170533559,-1.2402338144 C,0,-4.9721743244,0.8407271797,-0.7355823852 H,0,-6.4347417609,-0.882605407,0.9031145038 H,0,-5.5982499722,-3.0148852641,1.8708185418 H,0,-3.2806009483,-3.7778531437,1.4031577862 H,0,-1.7782078591,-2.4154135054,-0.0349579565 H,0,-1.5210308091,0.3598686654,-0.7530431562 H,0,-5.3205344716,1.5957988007,-0.0079194286 S,0,-3.4795112085,1.5026748808,-1.5963539595 O,0,-4.4559766577,2.3286261701,-2.832382768 O,0,-3.7195371155,1.1379929745,-3.2655430565 H,0,-5.7996893622,0.714797306,-1.4682853426 H,0,-2.1366506592,-0.4849235311,-2.1736814401 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4139 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3952 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4009 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0881 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3971 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4008 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1033 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.8424 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1051 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.105 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.8458 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1124 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7786 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.7253 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9802 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.6799 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.3398 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2996 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.7143 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 123.9847 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3999 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4222 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1776 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.371 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.6489 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.98 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4521 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.923 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.6249 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4971 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.3104 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1922 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 112.6783 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 107.1561 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 112.0195 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 107.7755 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 106.0079 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 111.1807 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 113.2836 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 106.9654 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 112.4148 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 108.4803 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 106.0561 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 109.5723 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 94.1705 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 144.6522 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 95.4126 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 92.6736 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 105.2394 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 49.4172 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0248 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.6186 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.897 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3032 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0781 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.7524 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9928 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.1622 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 121.9227 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 3.5453 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -118.6455 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -58.1593 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -176.5368 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 61.2725 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.1242 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6765 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.6828 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.1179 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -123.4569 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -3.9805 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 116.3306 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 56.9661 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 176.4425 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -63.2464 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.1214 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9857 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6798 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1844 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0187 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.8712 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.8825 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0073 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0814 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.7494 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9716 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1408 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -4.912 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -105.4942 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -110.6739 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -126.4263 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 132.9915 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 127.8118 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 117.801 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 17.2188 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) 12.0391 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 5.053 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 150.3502 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 101.8233 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 127.5799 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -87.1228 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -135.6497 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -117.0587 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) 28.2386 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) -20.2883 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 -3.255248 -0.875932 -0.371632 2 6 0 -4.574493 -0.443462 -0.104161 3 6 0 -5.417368 -1.210931 0.700250 4 6 0 -4.943837 -2.412642 1.242679 5 6 0 -3.640513 -2.841347 0.979396 6 6 0 -2.790986 -2.075547 0.170623 7 6 0 -2.449628 0.017053 -1.240234 8 6 0 -4.972174 0.840727 -0.735582 9 1 0 -6.434742 -0.882605 0.903115 10 1 0 -5.598250 -3.014885 1.870819 11 1 0 -3.280601 -3.777853 1.403158 12 1 0 -1.778208 -2.415414 -0.034958 13 1 0 -1.521031 0.359869 -0.753043 14 1 0 -5.320534 1.595799 -0.007919 15 16 0 -3.479511 1.502675 -1.596354 16 8 0 -4.455977 2.328626 -2.832383 17 8 0 -3.719537 1.137993 -3.265543 18 1 0 -5.799689 0.714797 -1.468285 19 1 0 -2.136651 -0.484924 -2.173681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413852 0.000000 3 C 2.436374 1.395180 0.000000 4 C 2.796214 2.414139 1.400918 0.000000 5 C 2.415898 2.792180 2.427632 1.397054 0.000000 6 C 1.395943 2.433127 2.815307 2.428520 1.400807 7 C 1.483548 2.453117 3.752453 4.276606 3.809911 8 C 2.455038 1.485256 2.543445 3.807720 4.274593 9 H 3.425522 2.160551 1.088118 2.163126 3.413239 10 H 3.885018 3.400124 2.158055 1.088812 2.158120 11 H 3.401716 3.881280 3.413055 2.157756 1.089107 12 H 2.159861 3.422366 3.903178 3.413733 2.162988 13 H 2.163374 3.223355 4.445326 4.835838 4.212046 14 H 3.241473 2.173574 2.896310 4.215862 4.846187 15 S 2.684773 2.685716 4.048869 5.053124 5.052815 16 O 4.215001 3.891235 5.092370 6.270866 6.474818 17 O 3.556146 3.636796 4.911984 5.867707 5.819012 18 H 3.194878 2.168757 2.925260 4.226427 4.826940 19 H 2.156740 3.198078 4.421502 4.823683 4.213815 6 7 8 9 10 6 C 0.000000 7 C 2.546766 0.000000 8 C 3.752792 2.701176 0.000000 9 H 3.903410 4.613508 2.791828 0.000000 10 H 3.413760 5.365176 4.695854 2.486521 0.000000 11 H 2.157941 4.698867 5.363480 4.310581 2.484416 12 H 1.087884 2.796496 4.614623 4.991271 4.310925 13 H 2.897791 1.103254 3.484526 5.332087 5.907396 14 H 4.461981 3.500448 1.104980 2.865995 4.986501 15 S 4.049685 1.842431 1.845846 4.546459 6.076075 16 O 5.584531 3.450180 2.622380 5.308621 7.209577 17 O 4.795444 2.640275 2.838691 5.369624 6.867181 18 H 4.418636 3.429543 1.112427 2.928912 5.010062 19 H 2.907576 1.105106 3.444659 5.300793 5.894180 11 12 13 14 15 11 H 0.000000 12 H 2.486283 0.000000 13 H 4.986585 2.878190 0.000000 14 H 5.918497 5.351508 4.064352 0.000000 15 S 6.076233 4.547945 2.419261 2.433344 0.000000 16 O 7.523988 6.123883 4.100435 3.043368 1.778608 17 O 6.793745 5.179975 3.428055 3.658537 1.725340 18 H 5.897025 5.293861 4.352524 1.771559 2.453646 19 H 4.994576 2.903345 1.763767 4.376876 2.467211 16 17 18 19 16 O 0.000000 17 O 1.465462 0.000000 18 H 2.504150 2.781414 0.000000 19 H 3.705297 2.516257 3.918516 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821148 0.726212 0.097341 2 6 0 0.736214 -0.685076 0.102764 3 6 0 1.887574 -1.460092 -0.039529 4 6 0 3.128895 -0.827264 -0.185201 5 6 0 3.214534 0.567152 -0.190704 6 6 0 2.061286 1.349830 -0.050357 7 6 0 -0.465380 1.448292 0.253420 8 6 0 -0.629612 -1.247884 0.256883 9 1 0 1.823884 -2.546343 -0.040895 10 1 0 4.030003 -1.428153 -0.296775 11 1 0 4.183101 1.051523 -0.306537 12 1 0 2.132369 2.435352 -0.059311 13 1 0 -0.471462 2.122663 1.126551 14 1 0 -0.724787 -1.933778 1.117971 15 16 0 -1.773558 0.177556 0.515054 16 8 0 -3.139876 -0.674745 -0.240067 17 8 0 -2.544846 0.421848 -1.008834 18 1 0 -0.952567 -1.827970 -0.635694 19 1 0 -0.693786 2.081970 -0.622675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6585400 0.6360843 0.5488346 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.551745078782 1.372341287406 0.183948212494 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.391242053612 -1.294606054510 0.194195938862 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.566997017255 -2.759173773521 -0.074698710900 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.912754625783 -1.563301864059 -0.349979080554 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 6.074588086384 1.071761977924 -0.360378743218 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 3.895266779265 2.550808872991 -0.095160777072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.879440930643 2.736874944456 0.478894763795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.189793632808 -2.358159779125 0.485439176506 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.446640641462 -4.811890905510 -0.077280784742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.615602198551 -2.698817327911 -0.560822913121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.904914362347 1.987089830467 -0.579271444312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.029593885437 4.602148518176 -0.112081092675 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 -0.890933352559 4.011251334913 2.128872544903 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.369648307103 -3.654311224772 2.112659881108 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.351539169845 0.335532036197 0.973310773635 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.933505652538 -1.275082527283 -0.453660172746 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.809061981065 0.797176496649 -1.906419914714 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.800090735633 -3.454361811597 -1.201287432032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.311065371929 3.934353582792 -1.176685117087 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8099702372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\chele\product.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) = 0.660146544559E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.72D-01 Max=3.32D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.68D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=9.84D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.04D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=9.40D-04 Max=9.36D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.67D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.76D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.87D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.20D-06 Max=5.38D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.13D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.48D-07 Max=2.54D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.08D-08 Max=4.65D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.41D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.74D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 97.14 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 -- -1.15673 -1.10856 -1.03586 -0.99136 -0.94286 Alpha occ. eigenvalues -- -0.91564 -0.89792 -0.79229 -0.77682 -0.74806 Alpha occ. eigenvalues -- -0.63643 -0.61182 -0.59354 -0.58652 -0.58018 Alpha occ. eigenvalues -- -0.53831 -0.53716 -0.52849 -0.51557 -0.50291 Alpha occ. eigenvalues -- -0.48567 -0.46636 -0.45819 -0.44985 -0.39477 Alpha occ. eigenvalues -- -0.36517 -0.35303 -0.33724 -0.33066 Alpha virt. eigenvalues -- -0.00888 -0.00052 0.00132 0.01820 0.03241 Alpha virt. eigenvalues -- 0.05806 0.08474 0.12256 0.13224 0.15553 Alpha virt. eigenvalues -- 0.16429 0.16562 0.17087 0.17320 0.17568 Alpha virt. eigenvalues -- 0.18109 0.18743 0.19614 0.20179 0.20498 Alpha virt. eigenvalues -- 0.20655 0.21352 0.21629 0.21781 0.21965 Alpha virt. eigenvalues -- 0.22327 0.22474 0.23299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15673 -1.10856 -1.03586 -0.99136 -0.94286 1 1 C 1S 0.23518 0.34376 -0.17665 -0.28373 0.03057 2 1PX -0.05357 0.09678 0.17506 -0.03564 0.06289 3 1PY -0.04699 -0.06593 0.01822 -0.19637 0.03198 4 1PZ 0.00415 -0.00895 -0.02502 0.00360 -0.00505 5 2 C 1S 0.24693 0.34030 -0.16848 0.28375 -0.05932 6 1PX -0.05492 0.10820 0.17093 0.01009 -0.06434 7 1PY 0.04544 0.05613 -0.04538 -0.20658 0.03223 8 1PZ 0.00434 -0.00986 -0.02472 -0.00133 0.00932 9 3 C 1S 0.10190 0.32370 0.15241 0.37407 -0.17208 10 1PX -0.03627 -0.00048 0.12497 -0.05697 -0.01334 11 1PY 0.04374 0.12493 0.04543 0.00773 -0.00366 12 1PZ 0.00417 0.00147 -0.01545 0.00743 0.00174 13 4 C 1S 0.06148 0.31346 0.32525 0.14596 -0.08172 14 1PX -0.03251 -0.10253 -0.03261 -0.08262 0.04591 15 1PY 0.01444 0.06592 0.06732 -0.10691 0.07426 16 1PZ 0.00390 0.01278 0.00412 0.00961 -0.00518 17 5 C 1S 0.06084 0.31343 0.32319 -0.15532 0.11922 18 1PX -0.03325 -0.10947 -0.03892 0.06850 -0.02983 19 1PY -0.01096 -0.05286 -0.06454 -0.11306 0.06839 20 1PZ 0.00391 0.01322 0.00444 -0.00867 0.00399 21 6 C 1S 0.09639 0.32355 0.14420 -0.37325 0.16855 22 1PX -0.03786 -0.01739 0.12067 0.05394 0.03219 23 1PY -0.03933 -0.12384 -0.06078 0.00419 -0.00644 24 1PZ 0.00409 0.00256 -0.01533 -0.00681 -0.00317 25 7 C 1S 0.23836 0.07618 -0.28608 -0.30097 -0.07920 26 1PX -0.01912 0.08676 -0.03175 -0.07338 0.03246 27 1PY -0.09491 -0.02149 0.06728 -0.01593 -0.00416 28 1PZ -0.00858 -0.00137 -0.00972 0.01020 0.00681 29 8 C 1S 0.28138 0.05538 -0.26633 0.30821 0.10461 30 1PX -0.01848 0.09808 -0.04846 0.07688 -0.06042 31 1PY 0.10101 0.00852 -0.06206 -0.03323 0.00081 32 1PZ -0.00820 -0.00133 -0.01116 -0.00581 0.01214 33 9 H 1S 0.03094 0.09312 0.04316 0.16977 -0.07543 34 10 H 1S 0.01375 0.08935 0.11767 0.06194 -0.03824 35 11 H 1S 0.01357 0.08942 0.11703 -0.06563 0.05593 36 12 H 1S 0.02815 0.09323 0.03934 -0.16777 0.07429 37 13 H 1S 0.07863 0.03065 -0.11190 -0.13835 -0.03373 38 14 H 1S 0.09529 0.02126 -0.10177 0.14478 0.05455 39 15 S 1S 0.55378 -0.18106 -0.09848 -0.01034 0.07867 40 1PX 0.02390 0.10467 -0.23635 -0.01238 -0.05641 41 1PY -0.04678 0.02241 -0.01549 -0.13122 -0.16297 42 1PZ -0.20178 0.10691 -0.08717 0.01962 0.05135 43 1D 0 -0.00478 -0.00836 0.02439 -0.00360 -0.02255 44 1D+1 0.02245 -0.01891 0.02525 -0.00108 0.00033 45 1D-1 0.00181 -0.00133 0.00187 0.00581 0.01662 46 1D+2 0.01000 -0.00322 0.00585 -0.00223 0.00348 47 1D-2 0.00853 -0.00513 0.00321 -0.01754 0.01086 48 16 O 1S 0.24292 -0.19923 0.29133 0.10947 0.66165 49 1PX 0.15150 -0.08865 0.06929 0.01788 0.04585 50 1PY 0.12445 -0.09084 0.11219 -0.01233 -0.01623 51 1PZ 0.00079 0.00799 -0.03735 0.01569 0.06657 52 17 O 1S 0.38325 -0.28010 0.37711 -0.12645 -0.58842 53 1PX 0.06496 -0.01281 -0.04079 -0.01815 -0.06182 54 1PY -0.08760 0.06390 -0.08442 -0.02724 -0.09768 55 1PZ 0.19311 -0.11609 0.09780 -0.00997 0.03798 56 18 H 1S 0.10845 0.01045 -0.08618 0.13656 0.05125 57 19 H 1S 0.08968 0.02229 -0.10024 -0.13835 -0.04558 6 7 8 9 10 O O O O O Eigenvalues -- -0.91564 -0.89792 -0.79229 -0.77682 -0.74806 1 1 C 1S -0.28668 -0.09513 -0.14593 0.11797 -0.24021 2 1PX -0.10823 0.14440 0.20749 0.06960 -0.12065 3 1PY 0.07129 -0.05840 0.15832 -0.29074 -0.13869 4 1PZ 0.01525 -0.01862 -0.02465 -0.00844 0.01378 5 2 C 1S -0.28727 0.06416 -0.14279 0.13953 0.23652 6 1PX -0.09250 -0.16744 0.18730 0.10376 0.09258 7 1PY -0.05914 -0.05054 -0.18607 0.26855 -0.16686 8 1PZ 0.01324 0.01961 -0.02264 -0.00985 -0.01162 9 3 C 1S -0.07553 -0.26243 0.31608 -0.12207 0.09192 10 1PX 0.19488 -0.13182 -0.01570 -0.02411 -0.31637 11 1PY -0.02752 -0.00095 -0.10994 0.16458 0.01932 12 1PZ -0.02303 0.01548 0.00190 0.00395 0.03820 13 4 C 1S 0.34666 -0.21162 -0.17417 -0.03378 -0.27684 14 1PX 0.10186 0.07722 -0.20327 -0.01933 -0.04496 15 1PY 0.08602 0.16346 -0.18290 0.08681 0.18752 16 1PZ -0.01161 -0.00877 0.02362 0.00283 0.00598 17 5 C 1S 0.31256 0.24871 -0.16479 -0.01792 0.27855 18 1PX 0.10011 -0.04217 -0.17922 -0.02717 0.07266 19 1PY -0.12276 0.15775 0.21292 -0.07308 0.18325 20 1PZ -0.01214 0.00564 0.02207 0.00318 -0.00801 21 6 C 1S -0.12310 0.24699 0.31978 -0.12529 -0.08846 22 1PX 0.18180 0.15053 0.00543 -0.02442 0.31736 23 1PY 0.00545 -0.01587 0.10964 -0.16033 -0.01089 24 1PZ -0.02145 -0.01815 -0.00011 0.00265 -0.03833 25 7 C 1S 0.14755 -0.35398 -0.08184 -0.29227 0.19547 26 1PX -0.15034 -0.01388 -0.12187 -0.07099 -0.18210 27 1PY -0.01130 -0.03329 0.03155 -0.20950 0.07662 28 1PZ 0.02702 -0.00356 0.01537 0.00663 0.02529 29 8 C 1S 0.10193 0.37080 -0.07676 -0.28465 -0.18314 30 1PX -0.14072 0.01017 -0.12655 -0.03888 0.19306 31 1PY 0.03366 -0.04460 -0.01499 0.22647 0.05484 32 1PZ 0.02935 0.00179 0.01982 0.00598 -0.02687 33 9 H 1S -0.02416 -0.11331 0.20690 -0.15377 0.04043 34 10 H 1S 0.17810 -0.10881 -0.11919 -0.05436 -0.21108 35 11 H 1S 0.16148 0.12931 -0.11338 -0.04308 0.21544 36 12 H 1S -0.04491 0.10792 0.20792 -0.15427 -0.03327 37 13 H 1S 0.07292 -0.17298 -0.01836 -0.20696 0.13188 38 14 H 1S 0.05099 0.18120 -0.01412 -0.20891 -0.12773 39 15 S 1S 0.35441 -0.03742 0.33128 0.32987 0.01312 40 1PX 0.13921 0.02780 -0.03588 -0.02259 0.00110 41 1PY 0.01712 -0.13509 0.00089 -0.00391 0.19593 42 1PZ 0.01383 -0.00572 -0.01658 -0.02840 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24 1PZ 1.02838 25 7 C 1S 1.13234 26 1PX 1.09006 27 1PY 1.15395 28 1PZ 1.20037 29 8 C 1S 1.12611 30 1PX 1.03526 31 1PY 1.09652 32 1PZ 1.20865 33 9 H 1S 0.84687 34 10 H 1S 0.85058 35 11 H 1S 0.85252 36 12 H 1S 0.84464 37 13 H 1S 0.81460 38 14 H 1S 0.81205 39 15 S 1S 1.85556 40 1PX 0.90276 41 1PY 0.90669 42 1PZ 0.98340 43 1D 0 0.10791 44 1D+1 0.02374 45 1D-1 0.01990 46 1D+2 0.01587 47 1D-2 0.18254 48 16 O 1S 1.96370 49 1PX 1.62419 50 1PY 1.39858 51 1PZ 1.46068 52 17 O 1S 1.95596 53 1PX 1.56862 54 1PY 1.44345 55 1PZ 1.35121 56 18 H 1S 0.78838 57 19 H 1S 0.80595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.947111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.006323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149671 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.128560 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.186289 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.576716 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.466546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850579 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852525 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844640 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.814596 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.812046 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.998370 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.447140 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.319230 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.788376 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805946 Mulliken charges: 1 1 C 0.052889 2 C -0.006323 3 C -0.158464 4 C -0.149671 5 C -0.128560 6 C -0.186289 7 C -0.576716 8 C -0.466546 9 H 0.153128 10 H 0.149421 11 H 0.147475 12 H 0.155360 13 H 0.185404 14 H 0.187954 15 S 1.001630 16 O -0.447140 17 O -0.319230 18 H 0.211624 19 H 0.194054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052889 2 C -0.006323 3 C -0.005335 4 C -0.000250 5 C 0.018915 6 C -0.030929 7 C -0.197258 8 C -0.066969 15 S 1.001630 16 O -0.447140 17 O -0.319230 APT charges: 1 1 C 0.122870 2 C 0.020304 3 C -0.150253 4 C -0.226414 5 C -0.162204 6 C -0.215986 7 C -0.797293 8 C -0.555985 9 H 0.180462 10 H 0.189960 11 H 0.186844 12 H 0.186640 13 H 0.211916 14 H 0.201207 15 S 1.402712 16 O -0.587983 17 O -0.422410 18 H 0.205602 19 H 0.209947 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122870 2 C 0.020304 3 C 0.030209 4 C -0.036454 5 C 0.024641 6 C -0.029346 7 C -0.375430 8 C -0.149175 15 S 1.402712 16 O -0.587983 17 O -0.422410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5354 Y= 0.2885 Z= 2.7228 Tot= 5.2979 N-N= 3.378099702372D+02 E-N=-6.041426648253D+02 KE=-3.406928823089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156730 -0.976185 2 O -1.108560 -1.052685 3 O -1.035863 -0.958151 4 O -0.991361 -0.994205 5 O -0.942859 -0.767348 6 O -0.915636 -0.845980 7 O -0.897925 -0.881101 8 O -0.792287 -0.739157 9 O -0.776824 -0.740648 10 O -0.748060 -0.730396 11 O -0.636433 -0.624722 12 O -0.611815 -0.475799 13 O -0.593538 -0.521404 14 O -0.586523 -0.589687 15 O -0.580182 -0.506005 16 O -0.538313 -0.503542 17 O -0.537159 -0.522919 18 O -0.528487 -0.490088 19 O -0.515572 -0.448915 20 O -0.502906 -0.428593 21 O -0.485674 -0.424265 22 O -0.466360 -0.438030 23 O -0.458193 -0.393105 24 O -0.449850 -0.438734 25 O -0.394770 -0.296607 26 O -0.365173 -0.395419 27 O -0.353027 -0.385561 28 O -0.337241 -0.197895 29 O -0.330657 -0.267498 30 V -0.008875 -0.134721 31 V -0.000521 -0.284572 32 V 0.001317 -0.285886 33 V 0.018205 -0.166493 34 V 0.032408 -0.080205 35 V 0.058058 -0.109196 36 V 0.084736 -0.242984 37 V 0.122561 -0.206450 38 V 0.132244 -0.207191 39 V 0.155534 -0.173027 40 V 0.164290 -0.182275 41 V 0.165619 -0.191824 42 V 0.170873 -0.173213 43 V 0.173196 -0.188739 44 V 0.175677 -0.251449 45 V 0.181087 -0.199066 46 V 0.187430 -0.249700 47 V 0.196141 -0.246358 48 V 0.201790 -0.253520 49 V 0.204982 -0.139990 50 V 0.206554 -0.246475 51 V 0.213520 -0.226958 52 V 0.216287 -0.230689 53 V 0.217806 -0.198032 54 V 0.219648 -0.184141 55 V 0.223268 -0.191785 56 V 0.224743 -0.133732 57 V 0.232987 -0.118935 Total kinetic energy from orbitals=-3.406928823089D+01 Exact polarizability: 143.157 7.903 106.584 -0.994 -1.849 41.666 Approx polarizability: 104.098 9.575 99.079 0.819 -2.604 35.522 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 --- -2.5471 -1.2535 -0.1981 0.1119 1.0721 1.5802 Low frequencies --- 37.3372 115.3173 154.5819 Diagonal vibrational polarizability: 45.2502803 16.6604359 119.4811074 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 -- 37.3365 115.3173 154.5819 Red. masses -- 4.6814 5.5612 5.4537 Frc consts -- 0.0038 0.0436 0.0768 IR Inten -- 6.5593 1.4283 1.6620 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.09 -0.02 -0.03 -0.06 -0.02 -0.02 -0.02 2 6 0.02 0.00 -0.11 0.02 -0.03 0.05 0.00 -0.02 -0.02 3 6 0.04 0.00 0.00 0.06 -0.01 0.22 0.04 0.01 0.10 4 6 0.05 0.00 0.14 0.04 0.01 0.14 0.03 0.05 0.10 5 6 0.05 0.00 0.17 -0.02 0.02 -0.14 -0.02 0.05 -0.07 6 6 0.04 0.00 0.05 -0.05 -0.01 -0.23 -0.05 0.02 -0.12 7 6 0.01 -0.01 -0.21 -0.01 -0.05 0.07 0.00 -0.03 0.15 8 6 0.01 0.00 -0.24 0.01 -0.05 -0.08 -0.01 -0.05 -0.18 9 1 0.04 0.00 -0.01 0.10 -0.01 0.40 0.09 0.01 0.18 10 1 0.07 0.00 0.24 0.07 0.03 0.28 0.05 0.07 0.21 11 1 0.07 0.00 0.28 -0.05 0.04 -0.28 -0.04 0.07 -0.14 12 1 0.04 0.00 0.07 -0.09 0.00 -0.40 -0.09 0.02 -0.20 13 1 -0.02 0.14 -0.32 0.04 -0.13 0.13 0.06 -0.19 0.27 14 1 -0.03 -0.15 -0.37 -0.05 -0.14 -0.16 -0.06 -0.23 -0.34 15 16 0.05 -0.01 -0.02 0.00 -0.08 0.03 0.02 -0.06 0.01 16 8 -0.07 0.00 0.19 0.07 -0.02 -0.19 -0.22 0.26 0.14 17 8 -0.21 0.03 0.12 -0.10 0.30 0.14 0.21 -0.14 -0.11 18 1 0.02 0.16 -0.35 0.08 0.06 -0.17 0.03 0.14 -0.33 19 1 0.00 -0.15 -0.32 -0.07 0.03 0.14 -0.05 0.13 0.28 4 5 6 A A A Frequencies -- 208.6307 222.9738 261.8135 Red. masses -- 3.8244 4.2449 2.9832 Frc consts -- 0.0981 0.1243 0.1205 IR Inten -- 8.4684 10.3546 1.7311 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.06 0.05 -0.03 0.21 0.04 -0.03 -0.04 2 6 -0.01 0.08 0.02 0.06 -0.03 0.21 0.05 -0.02 -0.04 3 6 -0.05 0.00 0.07 0.08 0.00 0.15 0.07 0.00 -0.06 4 6 -0.03 -0.07 0.02 0.03 0.02 -0.17 0.08 0.02 0.05 5 6 0.02 -0.07 -0.08 0.01 0.03 -0.16 0.07 0.02 0.05 6 6 0.07 0.00 -0.02 0.04 0.00 0.16 0.04 -0.01 -0.06 7 6 0.05 0.08 0.19 0.01 -0.04 -0.07 0.05 -0.05 0.13 8 6 -0.03 0.11 -0.17 0.03 -0.02 -0.02 0.05 0.00 0.13 9 1 -0.12 0.01 0.13 0.12 0.00 0.25 0.09 0.00 -0.12 10 1 -0.05 -0.11 0.05 0.01 0.04 -0.43 0.10 0.03 0.13 11 1 0.03 -0.12 -0.18 -0.02 0.04 -0.41 0.07 0.03 0.13 12 1 0.14 -0.01 -0.05 0.02 0.00 0.27 0.01 -0.01 -0.11 13 1 0.08 -0.13 0.36 -0.15 0.09 -0.17 0.10 -0.31 0.34 14 1 -0.14 -0.07 -0.32 -0.13 -0.07 -0.08 0.12 0.26 0.36 15 16 -0.01 0.08 -0.04 -0.01 -0.02 -0.09 -0.04 0.00 -0.10 16 8 0.08 -0.18 0.04 -0.11 0.06 0.03 -0.12 0.03 0.03 17 8 -0.11 -0.14 -0.03 -0.12 0.03 -0.03 -0.18 0.02 -0.03 18 1 0.02 0.29 -0.31 0.18 0.04 -0.11 0.03 -0.28 0.33 19 1 0.07 0.29 0.35 0.16 -0.17 -0.20 0.06 0.22 0.33 7 8 9 A A A Frequencies -- 347.4028 391.8839 404.2609 Red. masses -- 5.5688 4.4291 3.1195 Frc consts -- 0.3960 0.4008 0.3004 IR Inten -- 4.2549 8.6308 18.2575 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.25 -0.01 0.07 -0.07 0.08 0.00 0.03 0.20 2 6 0.02 0.26 0.01 0.06 -0.06 0.09 0.00 0.02 0.20 3 6 -0.10 0.09 0.01 0.11 0.01 -0.12 -0.07 -0.01 -0.16 4 6 -0.01 -0.12 0.00 0.14 0.03 0.01 -0.05 -0.01 0.06 5 6 0.11 -0.13 -0.01 0.12 0.03 0.02 -0.05 -0.01 0.06 6 6 0.20 0.04 -0.03 0.05 -0.05 -0.11 -0.05 0.02 -0.16 7 6 -0.07 0.03 -0.03 0.02 -0.09 -0.02 -0.01 0.04 0.00 8 6 0.10 0.07 0.03 -0.05 0.11 -0.02 0.02 -0.05 0.00 9 1 -0.29 0.10 0.03 0.14 0.01 -0.35 -0.14 0.00 -0.56 10 1 -0.10 -0.24 0.00 0.15 0.03 0.05 -0.04 -0.01 0.12 11 1 0.17 -0.24 0.00 0.10 0.07 0.07 -0.03 -0.03 0.11 12 1 0.39 0.03 -0.06 -0.02 -0.05 -0.33 -0.08 0.02 -0.57 13 1 -0.21 0.08 -0.08 0.04 0.12 -0.20 -0.17 0.12 -0.06 14 1 0.27 0.06 0.05 -0.16 -0.11 -0.23 -0.11 -0.10 -0.06 15 16 -0.05 -0.17 0.03 -0.17 0.08 0.12 0.07 -0.03 -0.06 16 8 -0.18 0.01 -0.09 -0.09 -0.04 -0.10 0.04 0.02 0.05 17 8 0.03 -0.01 0.05 0.02 -0.06 0.00 -0.02 0.02 -0.01 18 1 0.23 -0.04 0.05 -0.06 0.40 -0.22 0.18 0.00 -0.08 19 1 -0.22 -0.09 -0.08 0.07 -0.30 -0.20 0.10 -0.05 -0.09 10 11 12 A A A Frequencies -- 452.8208 506.6112 541.1138 Red. masses -- 2.3468 8.9931 7.6159 Frc consts -- 0.2835 1.3599 1.3139 IR Inten -- 0.0093 46.1612 30.1450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.13 0.14 -0.08 -0.01 -0.21 0.03 0.03 2 6 0.02 0.00 0.13 -0.15 -0.07 0.03 0.20 0.00 -0.02 3 6 0.01 0.00 0.09 -0.12 0.02 0.02 0.18 -0.12 -0.02 4 6 -0.02 0.00 -0.19 -0.17 0.14 0.02 0.18 -0.15 -0.02 5 6 0.02 0.00 0.19 0.05 0.13 0.00 -0.22 -0.13 0.03 6 6 -0.01 0.00 -0.08 0.06 0.10 -0.01 -0.20 -0.09 0.02 7 6 0.00 0.00 0.00 0.26 0.05 -0.02 -0.13 0.24 0.02 8 6 0.00 0.00 0.00 -0.17 -0.06 0.02 0.19 0.12 -0.02 9 1 0.02 0.00 0.19 0.00 0.01 -0.01 0.08 -0.12 -0.01 10 1 -0.07 0.00 -0.55 -0.20 0.09 0.01 0.28 0.02 -0.04 11 1 0.06 0.00 0.55 0.10 0.02 0.00 -0.29 0.05 0.04 12 1 -0.02 0.00 -0.19 -0.07 0.10 -0.02 -0.10 -0.09 0.00 13 1 0.11 -0.15 0.12 0.33 0.02 -0.01 -0.09 0.26 0.00 14 1 -0.12 -0.13 -0.12 -0.24 -0.04 0.04 0.16 0.18 0.04 15 16 0.00 0.00 0.00 0.17 0.04 -0.04 0.08 0.08 -0.02 16 8 0.00 0.00 0.00 -0.33 -0.15 -0.23 -0.21 -0.07 -0.13 17 8 0.00 0.00 0.00 0.07 -0.11 0.28 0.05 -0.06 0.16 18 1 0.10 0.13 -0.13 -0.22 -0.12 0.07 0.17 0.08 0.01 19 1 -0.08 0.15 0.14 0.34 0.09 0.00 -0.08 0.28 0.03 13 14 15 A A A Frequencies -- 575.9696 631.5753 720.4880 Red. masses -- 6.4172 2.3878 5.6905 Frc consts -- 1.2543 0.5612 1.7404 IR Inten -- 0.8287 0.0376 34.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.03 0.03 0.00 0.21 0.00 0.01 -0.04 2 6 -0.19 0.00 0.03 -0.02 0.00 -0.21 0.00 0.00 -0.01 3 6 0.03 0.32 0.00 0.01 0.00 0.09 0.00 -0.02 -0.01 4 6 0.22 0.02 -0.03 -0.01 0.00 -0.08 -0.02 0.00 0.00 5 6 0.24 -0.03 -0.03 0.01 0.00 0.08 -0.03 0.00 -0.01 6 6 0.01 -0.32 0.00 -0.01 0.00 -0.10 0.00 0.03 -0.01 7 6 -0.09 0.21 0.00 0.01 0.00 0.07 0.13 0.20 0.07 8 6 -0.14 -0.19 0.00 -0.01 0.00 -0.06 0.11 -0.23 0.06 9 1 0.05 0.30 -0.02 0.05 -0.01 0.39 0.01 -0.02 0.07 10 1 0.07 -0.18 -0.02 -0.03 0.00 -0.23 0.01 0.02 0.09 11 1 0.13 0.17 -0.01 0.03 0.00 0.24 -0.01 -0.03 0.08 12 1 0.01 -0.30 -0.03 -0.05 0.00 -0.39 0.02 0.03 0.13 13 1 -0.13 0.16 0.03 -0.16 0.26 -0.16 0.28 0.49 -0.18 14 1 -0.20 -0.14 0.03 0.19 0.22 0.15 0.17 -0.46 -0.15 15 16 0.03 0.00 -0.03 0.00 0.00 0.00 0.05 0.01 0.16 16 8 0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 0.10 -0.15 17 8 0.02 0.01 0.03 -0.01 -0.01 -0.01 -0.25 -0.10 -0.21 18 1 -0.17 -0.22 0.04 -0.17 -0.22 0.16 0.02 0.06 -0.10 19 1 -0.09 0.24 0.04 0.14 -0.26 -0.18 -0.04 -0.10 -0.11 16 17 18 A A A Frequencies -- 751.5737 770.5758 795.3414 Red. masses -- 6.4361 7.0386 1.2156 Frc consts -- 2.1420 2.4624 0.4531 IR Inten -- 82.3553 31.6055 29.7487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.03 -0.07 -0.01 0.00 0.00 -0.02 2 6 -0.03 0.02 0.00 0.01 -0.07 0.01 0.00 0.00 -0.02 3 6 -0.03 0.10 -0.01 0.02 -0.09 -0.01 0.01 0.00 0.05 4 6 0.05 0.00 -0.01 -0.01 0.06 0.00 0.01 0.00 0.06 5 6 0.02 -0.03 -0.01 0.03 0.05 -0.01 0.01 0.00 0.06 6 6 -0.04 -0.06 0.00 -0.04 -0.10 0.00 0.01 0.00 0.05 7 6 -0.19 -0.33 0.09 0.18 0.30 -0.01 -0.01 0.00 -0.03 8 6 -0.11 0.26 0.07 -0.18 0.42 0.03 -0.01 0.00 -0.03 9 1 -0.04 0.09 0.09 0.14 -0.09 -0.02 -0.05 0.00 -0.38 10 1 0.01 -0.08 0.09 0.03 0.10 0.02 -0.07 0.00 -0.55 11 1 -0.01 0.06 0.09 -0.01 0.12 0.02 -0.07 0.00 -0.55 12 1 0.00 -0.06 0.10 -0.16 -0.09 0.06 -0.05 0.00 -0.39 13 1 -0.22 -0.10 -0.05 0.22 0.28 -0.06 0.07 -0.09 0.05 14 1 -0.18 0.10 -0.04 -0.22 0.39 0.08 0.08 0.09 0.06 15 16 0.24 0.02 0.04 0.01 -0.24 0.02 0.01 0.00 0.03 16 8 -0.01 0.08 -0.11 0.03 0.02 0.03 0.00 0.01 -0.02 17 8 -0.14 -0.08 -0.07 -0.04 0.01 -0.08 -0.02 -0.01 -0.02 18 1 -0.21 0.33 0.01 -0.12 0.22 0.08 -0.08 -0.08 0.06 19 1 -0.36 -0.44 -0.01 0.15 0.17 -0.05 -0.06 0.09 0.06 19 20 21 A A A Frequencies -- 827.6174 848.4410 890.2563 Red. masses -- 5.8943 1.5663 2.1265 Frc consts -- 2.3787 0.6643 0.9930 IR Inten -- 4.1534 5.7076 116.4073 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.01 -0.01 0.00 -0.09 -0.03 -0.05 -0.05 2 6 -0.09 0.04 0.01 0.01 0.00 0.09 -0.02 0.05 -0.06 3 6 0.08 0.23 -0.01 0.00 0.00 0.03 -0.04 0.09 -0.02 4 6 0.28 -0.18 -0.03 0.00 0.00 0.02 -0.02 0.01 0.04 5 6 -0.30 -0.15 0.04 0.00 0.00 -0.02 -0.02 0.00 0.05 6 6 -0.05 0.23 0.01 0.00 0.00 -0.03 -0.05 -0.09 0.00 7 6 0.20 -0.05 -0.02 0.01 -0.01 0.13 0.10 -0.04 0.10 8 6 -0.19 -0.03 0.02 -0.01 -0.01 -0.12 0.10 0.04 0.12 9 1 -0.10 0.22 0.02 -0.04 0.01 -0.29 -0.11 0.09 0.11 10 1 0.32 -0.07 -0.04 -0.02 0.00 -0.11 -0.10 -0.05 -0.24 11 1 -0.33 -0.03 0.04 0.01 0.00 0.07 -0.10 0.07 -0.29 12 1 0.12 0.20 -0.02 0.04 0.00 0.29 -0.14 -0.08 -0.01 13 1 0.23 -0.07 -0.01 0.16 0.39 -0.22 0.20 0.26 -0.17 14 1 -0.23 -0.05 0.00 -0.08 0.36 0.20 0.15 -0.33 -0.21 15 16 -0.01 -0.04 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.06 16 8 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.02 -0.03 0.03 17 8 0.00 0.01 -0.01 0.01 0.00 0.01 0.02 0.03 0.01 18 1 -0.22 -0.05 0.04 0.10 -0.36 0.12 0.19 0.38 -0.18 19 1 0.24 -0.07 -0.05 -0.17 -0.40 -0.14 0.09 -0.36 -0.16 22 23 24 A A A Frequencies -- 895.3577 905.1276 957.1463 Red. masses -- 2.4519 1.3607 1.4995 Frc consts -- 1.1581 0.6568 0.8094 IR Inten -- 52.2699 0.2455 23.1168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.04 0.01 0.00 0.05 0.00 0.00 0.03 2 6 -0.01 0.08 0.04 -0.01 0.00 -0.05 0.00 0.00 0.04 3 6 -0.05 0.13 0.03 0.01 0.00 0.09 -0.01 0.00 -0.12 4 6 -0.05 0.00 -0.02 0.01 0.00 0.06 0.01 0.00 0.08 5 6 -0.05 0.00 -0.03 -0.01 0.00 -0.05 0.01 0.00 0.07 6 6 -0.06 -0.12 0.01 -0.01 0.00 -0.10 -0.01 0.00 -0.11 7 6 0.11 -0.08 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.03 8 6 0.12 0.05 -0.12 0.00 0.00 0.04 0.00 0.00 -0.03 9 1 -0.20 0.13 -0.07 -0.06 0.00 -0.53 0.06 0.00 0.55 10 1 -0.08 -0.08 0.20 -0.04 0.00 -0.37 -0.04 0.00 -0.36 11 1 -0.06 0.08 0.25 0.04 0.00 0.31 -0.04 0.00 -0.36 12 1 -0.20 -0.11 0.04 0.07 0.00 0.56 0.06 0.00 0.51 13 1 0.25 -0.33 0.12 -0.16 -0.08 0.05 -0.12 -0.09 0.05 14 1 0.34 0.31 0.14 0.11 -0.15 -0.08 -0.11 0.12 0.06 15 16 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.02 16 8 0.00 0.02 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 17 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.23 -0.21 0.05 -0.12 0.14 -0.02 0.13 -0.12 0.01 19 1 0.29 0.17 0.05 0.14 0.08 0.00 0.15 0.08 0.00 25 26 27 A A A Frequencies -- 982.5425 1046.1630 1054.2399 Red. masses -- 1.6438 1.1484 1.2179 Frc consts -- 0.9350 0.7405 0.7975 IR Inten -- 0.0885 4.5351 0.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.05 0.01 0.00 0.09 2 6 0.00 0.00 -0.01 0.01 0.00 0.06 -0.01 0.00 -0.07 3 6 0.01 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.02 4 6 -0.02 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.02 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.01 6 6 -0.01 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.03 7 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.05 8 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 0.04 9 1 -0.04 0.00 -0.31 0.02 0.00 0.13 -0.01 0.00 -0.06 10 1 0.07 0.00 0.59 0.00 0.00 -0.01 -0.01 -0.01 0.00 11 1 -0.07 0.00 -0.61 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.04 0.00 0.32 0.02 0.00 0.12 0.02 0.00 0.09 13 1 -0.07 -0.01 0.01 0.42 0.01 -0.02 0.55 -0.02 -0.01 14 1 0.06 -0.02 -0.01 0.53 -0.09 -0.03 -0.44 0.05 0.01 15 16 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 18 1 -0.06 0.02 0.01 -0.52 0.09 0.11 0.41 -0.05 -0.09 19 1 0.06 0.01 -0.01 -0.43 -0.01 0.09 -0.51 0.02 0.12 28 29 30 A A A Frequencies -- 1074.5320 1113.8215 1138.8244 Red. masses -- 3.4654 11.9749 1.4702 Frc consts -- 2.3575 8.7529 1.1234 IR Inten -- 20.9968 25.8779 10.9744 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.17 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.00 2 6 0.06 -0.18 -0.01 0.00 0.00 0.02 -0.02 0.01 0.00 3 6 -0.18 0.03 0.02 0.00 -0.02 0.00 0.06 0.06 -0.01 4 6 0.06 0.18 -0.01 0.00 0.01 0.00 -0.09 0.06 0.01 5 6 0.04 -0.18 -0.01 -0.01 -0.01 0.00 -0.10 -0.05 0.01 6 6 -0.19 -0.01 0.02 0.00 -0.01 0.00 0.06 -0.07 -0.01 7 6 0.07 -0.01 -0.01 0.04 0.02 0.01 -0.01 -0.01 0.00 8 6 0.06 0.00 -0.01 -0.02 0.01 0.02 0.00 0.01 0.00 9 1 0.47 -0.01 -0.05 0.08 -0.02 0.01 0.54 0.03 -0.07 10 1 -0.24 -0.29 0.03 0.04 0.06 0.00 0.14 0.39 -0.01 11 1 -0.22 0.34 0.02 -0.03 0.04 0.00 0.09 -0.41 -0.01 12 1 0.47 -0.06 -0.06 0.06 -0.02 0.01 0.54 -0.10 -0.07 13 1 -0.07 -0.04 0.02 0.11 0.01 -0.01 0.05 0.01 -0.02 14 1 -0.05 0.05 0.02 0.32 -0.14 -0.08 0.04 -0.02 -0.01 15 16 -0.01 0.00 0.01 -0.11 -0.03 -0.14 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.32 0.43 -0.18 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 -0.11 -0.38 0.43 0.00 0.00 0.00 18 1 -0.04 0.02 0.01 -0.20 0.11 0.01 0.05 -0.02 0.00 19 1 -0.04 -0.03 0.00 -0.27 -0.13 -0.01 0.06 0.02 0.00 31 32 33 A A A Frequencies -- 1149.7135 1188.9961 1192.4906 Red. masses -- 1.4895 1.1587 1.1867 Frc consts -- 1.1600 0.9651 0.9943 IR Inten -- 1.3421 38.5154 21.7757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 2 6 0.02 0.08 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 -0.10 0.00 0.00 0.00 0.00 0.01 0.03 0.00 4 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 5 6 -0.01 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 6 6 0.01 -0.10 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 7 6 0.06 -0.03 -0.01 0.07 0.04 -0.01 0.07 0.04 -0.01 8 6 -0.06 -0.03 0.00 -0.05 0.04 0.00 0.06 -0.05 -0.01 9 1 -0.36 -0.06 0.04 0.21 -0.02 -0.03 -0.11 0.03 0.01 10 1 0.32 0.49 -0.04 0.03 0.03 0.00 0.06 0.13 -0.01 11 1 -0.24 0.50 0.03 -0.01 -0.01 0.00 0.05 -0.15 -0.01 12 1 0.33 -0.11 -0.04 -0.24 0.01 0.03 -0.12 -0.02 0.01 13 1 0.01 -0.09 0.04 -0.39 -0.23 0.19 -0.30 -0.22 0.18 14 1 -0.06 -0.08 -0.04 0.28 -0.23 -0.17 -0.29 0.35 0.26 15 16 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.10 0.04 0.34 -0.29 0.07 -0.33 0.40 -0.15 19 1 0.00 -0.09 -0.04 -0.44 -0.26 -0.08 -0.34 -0.24 -0.09 34 35 36 A A A Frequencies -- 1226.9023 1234.6604 1245.7353 Red. masses -- 1.1223 1.2149 1.2437 Frc consts -- 0.9953 1.0912 1.1372 IR Inten -- 70.5808 29.0578 82.1906 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 -0.03 -0.03 0.00 -0.02 0.03 0.00 2 6 -0.05 -0.03 0.00 -0.01 0.04 0.00 -0.02 -0.03 0.00 3 6 -0.01 -0.01 0.00 0.06 -0.01 -0.01 -0.04 -0.03 0.01 4 6 0.01 -0.02 0.00 -0.04 -0.04 0.00 0.05 0.02 -0.01 5 6 -0.01 0.00 0.00 -0.03 0.05 0.00 0.05 -0.02 -0.01 6 6 0.03 0.01 0.00 0.05 0.00 -0.01 -0.04 0.03 0.01 7 6 0.00 -0.02 0.00 -0.02 0.04 0.00 -0.06 0.04 0.01 8 6 -0.04 -0.03 0.01 -0.02 -0.02 0.00 -0.05 -0.02 0.01 9 1 0.05 -0.01 -0.01 0.30 -0.03 -0.04 -0.07 -0.02 0.01 10 1 0.05 0.05 -0.01 -0.31 -0.46 0.04 0.17 0.20 -0.02 11 1 -0.12 0.23 0.01 -0.21 0.43 0.03 0.15 -0.24 -0.02 12 1 0.10 0.00 -0.01 0.30 -0.01 -0.04 -0.03 0.03 0.00 13 1 -0.20 0.22 -0.18 0.12 -0.24 0.21 0.35 -0.28 0.26 14 1 0.39 0.27 0.29 0.00 0.07 0.07 0.29 0.13 0.16 15 16 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.34 0.32 -0.36 -0.02 0.09 -0.06 0.25 0.16 -0.22 19 1 -0.15 0.24 0.22 0.06 -0.26 -0.23 0.28 -0.31 -0.33 37 38 39 A A A Frequencies -- 1260.9830 1285.8473 1372.5719 Red. masses -- 1.6993 1.8425 3.9362 Frc consts -- 1.5920 1.7949 4.3691 IR Inten -- 5.7330 1.4593 10.0317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 0.00 -0.10 0.04 0.01 0.21 -0.01 -0.03 2 6 0.05 0.13 -0.01 0.10 0.03 -0.01 0.21 -0.02 -0.03 3 6 0.00 -0.06 0.00 0.08 -0.03 -0.01 0.11 0.09 -0.01 4 6 -0.01 -0.02 0.00 0.01 0.05 0.00 -0.11 0.17 0.01 5 6 0.01 -0.02 0.00 0.00 0.06 0.00 -0.13 -0.15 0.01 6 6 -0.01 -0.05 0.00 -0.09 -0.01 0.01 0.09 -0.11 -0.01 7 6 0.06 -0.07 -0.01 0.11 -0.05 -0.01 -0.14 0.07 0.02 8 6 -0.08 -0.06 0.01 -0.12 -0.03 0.01 -0.16 -0.05 0.02 9 1 0.64 -0.08 -0.08 -0.37 0.00 0.05 -0.49 0.13 0.06 10 1 -0.01 -0.03 0.00 -0.30 -0.42 0.03 -0.27 -0.11 0.03 11 1 0.02 -0.03 0.00 0.25 -0.46 -0.03 -0.25 0.13 0.03 12 1 -0.63 0.00 0.08 0.38 -0.04 -0.05 -0.49 -0.07 0.06 13 1 0.12 0.08 -0.10 -0.14 0.02 -0.05 0.10 0.02 0.03 14 1 -0.05 0.09 0.11 0.16 0.00 0.05 0.11 -0.04 0.04 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.11 -0.09 0.15 0.00 -0.09 0.10 -0.02 -0.07 19 1 0.14 0.09 0.07 -0.12 0.02 0.08 0.09 0.02 -0.06 40 41 42 A A A Frequencies -- 1498.0894 1529.7914 1641.1151 Red. masses -- 5.1645 5.7216 10.5037 Frc consts -- 6.8290 7.8891 16.6675 IR Inten -- 5.1920 70.3402 0.8272 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.06 -0.03 -0.22 0.30 0.03 -0.22 -0.36 0.03 2 6 -0.22 0.08 0.03 -0.25 -0.27 0.03 -0.14 0.38 0.02 3 6 -0.07 -0.19 0.01 0.22 -0.04 -0.03 0.02 -0.21 0.00 4 6 0.26 0.15 -0.03 -0.04 0.10 0.01 0.16 0.44 -0.02 5 6 -0.24 0.18 0.03 -0.05 -0.10 0.01 0.08 -0.45 -0.01 6 6 0.05 -0.19 -0.01 0.22 0.01 -0.03 0.09 0.20 -0.01 7 6 -0.08 0.02 0.01 0.09 -0.08 -0.01 0.04 0.00 0.00 8 6 0.08 0.01 -0.01 0.10 0.07 -0.01 0.03 -0.01 0.00 9 1 -0.02 -0.16 0.00 -0.45 -0.01 0.05 -0.05 -0.11 0.01 10 1 -0.20 -0.49 0.02 -0.16 -0.12 0.02 -0.14 -0.10 0.02 11 1 0.14 -0.51 -0.02 -0.15 0.15 0.02 -0.13 0.11 0.02 12 1 -0.01 -0.15 0.00 -0.45 0.07 0.05 -0.06 0.12 0.01 13 1 0.04 0.03 -0.01 0.13 -0.04 0.01 -0.10 -0.01 -0.01 14 1 -0.04 0.03 0.01 0.13 0.02 0.00 -0.10 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.03 0.00 0.11 0.01 -0.03 -0.09 0.02 0.04 19 1 0.04 0.03 0.00 0.12 -0.03 -0.04 -0.10 -0.01 0.04 43 44 45 A A A Frequencies -- 1655.2253 2649.7331 2669.6222 Red. masses -- 11.3213 1.0850 1.0861 Frc consts -- 18.2751 4.4882 4.5606 IR Inten -- 3.5499 119.6512 102.9014 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.17 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.23 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.23 -0.14 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.08 8 6 0.06 0.01 -0.01 0.01 0.00 0.08 0.00 0.00 0.00 9 1 -0.15 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.06 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.03 -0.03 0.00 0.01 0.01 -0.02 0.44 0.51 14 1 -0.02 0.03 0.03 0.07 0.39 -0.43 0.00 -0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.03 -0.02 -0.24 -0.45 -0.63 0.01 0.01 0.02 19 1 0.02 0.03 0.03 0.00 -0.01 0.02 0.16 -0.45 0.56 46 47 48 A A A Frequencies -- 2729.4069 2744.1963 2748.4628 Red. masses -- 1.0497 1.0495 1.0693 Frc consts -- 4.6072 4.6565 4.7590 IR Inten -- 132.7297 78.0640 1.5850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 8 6 0.02 0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.08 0.00 0.00 0.02 0.00 -0.02 -0.32 0.00 10 1 0.00 0.00 0.00 -0.04 0.03 0.01 -0.50 0.33 0.06 11 1 -0.02 -0.01 0.00 0.03 0.01 0.00 0.58 0.29 -0.07 12 1 0.00 0.00 0.00 -0.01 -0.16 0.00 -0.02 -0.29 0.00 13 1 0.00 -0.06 -0.07 -0.01 0.43 0.58 0.00 -0.04 -0.06 14 1 -0.07 -0.49 0.62 -0.01 -0.06 0.08 0.00 -0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 -0.30 -0.47 -0.02 -0.04 -0.06 -0.01 -0.01 -0.02 19 1 0.02 -0.05 0.07 -0.14 0.37 -0.53 0.01 -0.04 0.05 49 50 51 A A A Frequencies -- 2754.9265 2759.4464 2768.0564 Red. masses -- 1.0702 1.0723 1.0789 Frc consts -- 4.7856 4.8107 4.8705 IR Inten -- 70.6471 272.0810 111.4208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.01 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 -0.01 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.60 0.00 0.03 0.56 0.00 0.03 0.46 0.00 10 1 0.37 -0.25 -0.05 -0.34 0.23 0.04 -0.41 0.27 0.05 11 1 0.48 0.24 -0.06 0.18 0.09 -0.02 -0.43 -0.21 0.05 12 1 -0.03 -0.38 0.00 0.05 0.67 -0.01 -0.04 -0.53 0.00 13 1 0.00 -0.03 -0.04 0.00 0.04 0.05 0.00 -0.05 -0.06 14 1 0.00 0.02 -0.03 0.00 0.02 -0.02 0.00 0.03 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.02 0.03 19 1 0.01 -0.02 0.03 -0.01 0.03 -0.04 0.02 -0.04 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 678.846732837.267313288.31521 X 0.99999 -0.00018 -0.00404 Y 0.00019 1.00000 0.00124 Z 0.00404 -0.00124 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12759 0.03053 0.02634 Rotational constants (GHZ): 2.65854 0.63608 0.54883 Zero-point vibrational energy 352481.5 (Joules/Mol) 84.24511 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.72 165.92 222.41 300.17 320.81 (Kelvin) 376.69 499.83 563.83 581.64 651.51 728.90 778.54 828.69 908.69 1036.62 1081.35 1108.69 1144.32 1190.76 1220.72 1280.88 1288.22 1302.28 1377.12 1413.66 1505.19 1516.81 1546.01 1602.54 1638.51 1654.18 1710.70 1715.73 1765.24 1776.40 1792.33 1814.27 1850.05 1974.82 2155.41 2201.03 2361.20 2381.50 3812.37 3840.99 3927.00 3948.28 3954.42 3963.72 3970.22 3982.61 Zero-point correction= 0.134253 (Hartree/Particle) Thermal correction to Energy= 0.143840 Thermal correction to Enthalpy= 0.144784 Thermal correction to Gibbs Free Energy= 0.098703 Sum of electronic and zero-point Energies= 0.200268 Sum of electronic and thermal Energies= 0.209855 Sum of electronic and thermal Enthalpies= 0.210799 Sum of electronic and thermal Free Energies= 0.164717 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.261 37.238 96.986 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.228 Vibrational 88.483 31.276 25.494 Vibration 1 0.594 1.982 5.396 Vibration 2 0.608 1.937 3.177 Vibration 3 0.620 1.898 2.615 Vibration 4 0.642 1.828 2.056 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.725 1.581 1.178 Vibration 8 0.759 1.488 0.993 Vibration 9 0.769 1.461 0.947 Vibration 10 0.811 1.355 0.787 Vibration 11 0.862 1.235 0.642 Vibration 12 0.896 1.159 0.563 Vibration 13 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.398058D-45 -45.400054 -104.537487 Total V=0 0.224889D+17 16.351968 37.651797 Vib (Bot) 0.516134D-59 -59.287237 -136.513908 Vib (Bot) 1 0.554269D+01 0.743721 1.712481 Vib (Bot) 2 0.177402D+01 0.248958 0.573247 Vib (Bot) 3 0.130997D+01 0.117260 0.270001 Vib (Bot) 4 0.952520D+00 -0.021126 -0.048644 Vib (Bot) 5 0.886004D+00 -0.052564 -0.121033 Vib (Bot) 6 0.741207D+00 -0.130060 -0.299475 Vib (Bot) 7 0.531975D+00 -0.274108 -0.631158 Vib (Bot) 8 0.457505D+00 -0.339604 -0.781968 Vib (Bot) 9 0.439515D+00 -0.357026 -0.822083 Vib (Bot) 10 0.377841D+00 -0.422691 -0.973283 Vib (Bot) 11 0.322508D+00 -0.491459 -1.131627 Vib (Bot) 12 0.292486D+00 -0.533895 -1.229340 Vib (Bot) 13 0.265633D+00 -0.575717 -1.325638 Vib (V=0) 0.291598D+03 2.464784 5.675376 Vib (V=0) 1 0.606520D+01 0.782845 1.802568 Vib (V=0) 2 0.234313D+01 0.369797 0.851489 Vib (V=0) 3 0.190215D+01 0.279244 0.642982 Vib (V=0) 4 0.157578D+01 0.197495 0.454748 Vib (V=0) 5 0.151735D+01 0.181086 0.416966 Vib (V=0) 6 0.139408D+01 0.144289 0.332238 Vib (V=0) 7 0.123007D+01 0.089929 0.207069 Vib (V=0) 8 0.117772D+01 0.071044 0.163584 Vib (V=0) 9 0.116571D+01 0.066592 0.153333 Vib (V=0) 10 0.112671D+01 0.051812 0.119301 Vib (V=0) 11 0.109499D+01 0.039410 0.090744 Vib (V=0) 12 0.107926D+01 0.033128 0.076280 Vib (V=0) 13 0.106618D+01 0.027831 0.064083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.900885D+06 5.954669 13.711132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048533 -0.000048710 0.000007294 2 6 -0.000052476 0.000001025 0.000021738 3 6 0.000019283 0.000041020 -0.000043147 4 6 0.000040661 -0.000040331 0.000008582 5 6 -0.000050379 -0.000011461 0.000023437 6 6 -0.000011725 0.000052862 -0.000034797 7 6 0.000030299 0.000020292 0.000005253 8 6 -0.000011317 -0.000029028 0.000023330 9 1 -0.000004829 -0.000000270 0.000008103 10 1 -0.000006495 0.000004338 0.000000811 11 1 0.000007801 -0.000000574 -0.000002395 12 1 0.000008163 -0.000003638 0.000006402 13 1 -0.000017942 -0.000000370 0.000009717 14 1 -0.000007726 0.000009089 -0.000008082 15 16 0.000025253 0.000058643 -0.000018498 16 8 0.000026467 -0.000027146 0.000052773 17 8 -0.000015160 -0.000013715 -0.000053827 18 1 -0.000009483 -0.000001884 -0.000001392 19 1 -0.000018929 -0.000010143 -0.000005302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058643 RMS 0.000026163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063811 RMS 0.000012452 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 --- 0.00053 0.00481 0.01131 0.01227 0.01282 Eigenvalues --- 0.01504 0.01745 0.02020 0.02372 0.02718 Eigenvalues --- 0.02774 0.03013 0.03084 0.03168 0.03223 Eigenvalues --- 0.03753 0.04672 0.06192 0.06317 0.06767 Eigenvalues --- 0.08217 0.08938 0.10782 0.10947 0.10977 Eigenvalues --- 0.12641 0.14683 0.15137 0.15427 0.15846 Eigenvalues --- 0.16390 0.18845 0.20295 0.24037 0.24289 Eigenvalues --- 0.24937 0.25246 0.26305 0.26430 0.27293 Eigenvalues --- 0.27587 0.27926 0.28134 0.37642 0.39226 Eigenvalues --- 0.46974 0.51930 0.53438 0.54070 0.68706 Eigenvalues --- 1.10772 Angle between quadratic step and forces= 59.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024085 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67179 0.00003 0.00000 0.00020 0.00020 2.67199 R2 2.63795 -0.00004 0.00000 -0.00020 -0.00020 2.63775 R3 2.80350 0.00000 0.00000 0.00004 0.00004 2.80354 R4 2.63651 -0.00003 0.00000 -0.00018 -0.00018 2.63633 R5 2.80673 -0.00001 0.00000 -0.00006 -0.00006 2.80666 R6 2.64735 0.00003 0.00000 0.00019 0.00019 2.64754 R7 2.05624 0.00001 0.00000 0.00003 0.00003 2.05627 R8 2.64005 -0.00003 0.00000 -0.00019 -0.00019 2.63986 R9 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R10 2.64714 0.00003 0.00000 0.00019 0.00019 2.64733 R11 2.05811 0.00000 0.00000 0.00000 0.00000 2.05812 R12 2.05580 0.00001 0.00000 0.00004 0.00004 2.05584 R13 2.08485 -0.00001 0.00000 -0.00006 -0.00006 2.08479 R14 3.48169 0.00000 0.00000 -0.00003 -0.00003 3.48166 R15 2.08835 0.00000 0.00000 0.00002 0.00002 2.08837 R16 2.08811 0.00000 0.00000 -0.00002 -0.00002 2.08809 R17 3.48814 0.00004 0.00000 0.00025 0.00025 3.48839 R18 2.10218 0.00001 0.00000 0.00004 0.00004 2.10222 R19 3.36108 -0.00006 0.00000 -0.00050 -0.00050 3.36058 R20 3.26042 0.00006 0.00000 0.00032 0.00032 3.26074 A1 2.09405 0.00000 0.00000 -0.00003 -0.00003 2.09402 A2 2.01900 0.00000 0.00000 -0.00004 -0.00004 2.01896 A3 2.17014 0.00001 0.00000 0.00007 0.00007 2.17021 A4 2.09962 0.00000 0.00000 -0.00003 -0.00003 2.09959 A5 2.01960 0.00000 0.00000 -0.00003 -0.00003 2.01957 A6 2.16394 0.00000 0.00000 0.00006 0.00006 2.16400 A7 2.08392 0.00001 0.00000 0.00005 0.00005 2.08397 A8 2.10176 0.00000 0.00000 0.00010 0.00010 2.10186 A9 2.09750 -0.00001 0.00000 -0.00015 -0.00015 2.09735 A10 2.10087 0.00000 0.00000 -0.00003 -0.00003 2.10084 A11 2.08827 -0.00001 0.00000 -0.00013 -0.00013 2.08813 A12 2.09405 0.00001 0.00000 0.00016 0.00016 2.09421 A13 2.10229 0.00000 0.00000 -0.00003 -0.00003 2.10226 A14 2.09305 0.00001 0.00000 0.00016 0.00016 2.09321 A15 2.08785 -0.00001 0.00000 -0.00014 -0.00014 2.08771 A16 2.08562 0.00001 0.00000 0.00006 0.00006 2.08568 A17 2.09981 0.00000 0.00000 0.00010 0.00010 2.09991 A18 2.09775 -0.00001 0.00000 -0.00015 -0.00015 2.09760 A19 1.96661 0.00000 0.00000 -0.00010 -0.00010 1.96651 A20 1.87023 0.00001 0.00000 0.00007 0.00007 1.87030 A21 1.95511 -0.00001 0.00000 -0.00020 -0.00020 1.95491 A22 1.88104 0.00000 0.00000 -0.00004 -0.00004 1.88099 A23 1.85019 0.00001 0.00000 0.00034 0.00034 1.85053 A24 1.94047 0.00000 0.00000 -0.00007 -0.00007 1.94040 A25 1.97717 0.00001 0.00000 0.00022 0.00022 1.97740 A26 1.86690 0.00000 0.00000 0.00003 0.00003 1.86693 A27 1.96201 0.00000 0.00000 -0.00006 -0.00006 1.96195 A28 1.89334 0.00000 0.00000 -0.00001 -0.00001 1.89333 A29 1.85103 0.00000 0.00000 -0.00012 -0.00012 1.85091 A30 1.91240 0.00000 0.00000 -0.00007 -0.00007 1.91233 A31 1.64359 0.00000 0.00000 -0.00006 -0.00006 1.64352 A32 2.52466 0.00001 0.00000 0.00024 0.00024 2.52490 A33 1.66526 0.00000 0.00000 0.00019 0.00019 1.66545 A34 1.61746 0.00000 0.00000 -0.00011 -0.00011 1.61735 A35 1.83677 -0.00001 0.00000 -0.00032 -0.00032 1.83646 A36 0.86249 0.00000 0.00000 0.00004 0.00004 0.86254 D1 -0.00043 0.00000 0.00000 -0.00002 -0.00002 -0.00045 D2 -3.13494 0.00000 0.00000 0.00009 0.00009 -3.13484 D3 3.13979 0.00000 0.00000 -0.00004 -0.00004 3.13976 D4 0.00529 0.00000 0.00000 0.00008 0.00008 0.00537 D5 -0.00136 0.00000 0.00000 0.00009 0.00009 -0.00128 D6 3.13727 0.00000 0.00000 0.00019 0.00019 3.13746 D7 -3.14147 0.00000 0.00000 0.00011 0.00011 -3.14136 D8 -0.00283 0.00000 0.00000 0.00021 0.00021 -0.00262 D9 2.12795 0.00000 0.00000 0.00008 0.00008 2.12803 D10 0.06188 0.00000 0.00000 0.00015 0.00015 0.06202 D11 -2.07075 0.00001 0.00000 0.00031 0.00031 -2.07045 D12 -1.01507 0.00000 0.00000 0.00006 0.00006 -1.01501 D13 -3.08115 0.00000 0.00000 0.00013 0.00013 -3.08102 D14 1.06941 0.00000 0.00000 0.00029 0.00029 1.06969 D15 0.00217 0.00000 0.00000 -0.00004 -0.00004 0.00212 D16 -3.13595 0.00000 0.00000 -0.00015 -0.00015 -3.13609 D17 3.13606 0.00000 0.00000 -0.00017 -0.00017 3.13589 D18 -0.00206 0.00000 0.00000 -0.00027 -0.00027 -0.00233 D19 -2.15473 0.00000 0.00000 -0.00039 -0.00039 -2.15512 D20 -0.06947 0.00000 0.00000 -0.00025 -0.00025 -0.06973 D21 2.03035 0.00000 0.00000 -0.00035 -0.00035 2.03000 D22 0.99425 0.00000 0.00000 -0.00027 -0.00027 0.99398 D23 3.07950 0.00000 0.00000 -0.00013 -0.00013 3.07937 D24 -1.10386 0.00000 0.00000 -0.00023 -0.00023 -1.10409 D25 -0.00212 0.00000 0.00000 0.00004 0.00004 -0.00208 D26 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14133 D27 3.13600 0.00000 0.00000 0.00014 0.00014 3.13615 D28 -0.00322 0.00000 0.00000 0.00011 0.00011 -0.00310 D29 0.00033 0.00000 0.00000 0.00003 0.00003 0.00036 D30 -3.13934 0.00000 0.00000 -0.00002 -0.00002 -3.13936 D31 3.13954 0.00000 0.00000 0.00006 0.00006 3.13960 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D33 0.00142 0.00000 0.00000 -0.00009 -0.00009 0.00133 D34 -3.13722 0.00000 0.00000 -0.00020 -0.00020 -3.13742 D35 3.14110 0.00000 0.00000 -0.00005 -0.00005 3.14105 D36 0.00246 0.00000 0.00000 -0.00015 -0.00015 0.00231 D37 -0.08573 0.00000 0.00000 -0.00024 -0.00024 -0.08597 D38 -1.84122 0.00001 0.00000 -0.00003 -0.00003 -1.84126 D39 -1.93162 0.00001 0.00000 0.00006 0.00006 -1.93156 D40 -2.20656 0.00000 0.00000 -0.00014 -0.00014 -2.20670 D41 2.32114 0.00001 0.00000 0.00007 0.00007 2.32121 D42 2.23074 0.00001 0.00000 0.00017 0.00017 2.23090 D43 2.05602 -0.00001 0.00000 -0.00049 -0.00049 2.05553 D44 0.30053 0.00000 0.00000 -0.00028 -0.00028 0.30025 D45 0.21012 0.00000 0.00000 -0.00018 -0.00018 0.20994 D46 0.08819 0.00000 0.00000 0.00028 0.00028 0.08847 D47 2.62411 0.00000 0.00000 0.00049 0.00049 2.62460 D48 1.77715 0.00000 0.00000 0.00042 0.00042 1.77758 D49 2.22669 0.00000 0.00000 0.00056 0.00056 2.22725 D50 -1.52058 0.00001 0.00000 0.00077 0.00077 -1.51981 D51 -2.36753 0.00001 0.00000 0.00070 0.00070 -2.36683 D52 -2.04306 0.00000 0.00000 0.00037 0.00037 -2.04269 D53 0.49286 0.00000 0.00000 0.00058 0.00058 0.49344 D54 -0.35410 0.00000 0.00000 0.00052 0.00052 -0.35358 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001112 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-7.695589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4139 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3952 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4853 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0881 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1033 -DE/DX = 0.0 ! ! R14 R(7,15) 1.8424 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1051 -DE/DX = 0.0 ! ! R16 R(8,14) 1.105 -DE/DX = 0.0 ! ! R17 R(8,15) 1.8458 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1124 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7786 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.7253 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.9802 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.6799 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.3398 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2996 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.7143 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.9847 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3999 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4222 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1776 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.371 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.6489 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.98 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4521 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.923 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.6249 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4971 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.3104 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1922 -DE/DX = 0.0 ! ! A19 A(1,7,13) 112.6783 -DE/DX = 0.0 ! ! A20 A(1,7,15) 107.1561 -DE/DX = 0.0 ! ! A21 A(1,7,19) 112.0195 -DE/DX = 0.0 ! ! A22 A(13,7,15) 107.7755 -DE/DX = 0.0 ! ! A23 A(13,7,19) 106.0079 -DE/DX = 0.0 ! ! A24 A(15,7,19) 111.1807 -DE/DX = 0.0 ! ! A25 A(2,8,14) 113.2836 -DE/DX = 0.0 ! ! A26 A(2,8,15) 106.9654 -DE/DX = 0.0 ! ! A27 A(2,8,18) 112.4148 -DE/DX = 0.0 ! ! A28 A(14,8,15) 108.4803 -DE/DX = 0.0 ! ! A29 A(14,8,18) 106.0561 -DE/DX = 0.0 ! ! A30 A(15,8,18) 109.5723 -DE/DX = 0.0 ! ! A31 A(7,15,8) 94.1705 -DE/DX = 0.0 ! ! A32 A(7,15,16) 144.6522 -DE/DX = 0.0 ! ! A33 A(7,15,17) 95.4126 -DE/DX = 0.0 ! ! A34 A(8,15,16) 92.6736 -DE/DX = 0.0 ! ! A35 A(8,15,17) 105.2394 -DE/DX = 0.0 ! ! A36 A(16,15,17) 49.4172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0248 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.6186 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.897 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3032 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0781 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.7524 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9928 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.1622 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.9227 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 3.5453 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -118.6455 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -58.1593 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -176.5368 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 61.2725 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.1242 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.6765 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.6828 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.1179 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -123.4569 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -3.9805 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 116.3306 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 56.9661 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 176.4425 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -63.2464 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.1214 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9857 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.6798 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1844 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0187 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.8712 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.8825 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0073 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0814 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.7494 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9716 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1408 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -4.912 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -105.4942 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -110.6739 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -126.4263 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 132.9915 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 127.8118 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 117.801 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 17.2188 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) 12.0391 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 5.053 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 150.3502 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 101.8233 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 127.5799 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -87.1228 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -135.6497 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -117.0587 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) 28.2386 -DE/DX = 0.0 ! ! 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6,0.00003480,-0.00003030,-0.00002029,-0.00000525,0.00001132,0.00002903 ,-0.00002333,0.00000483,0.00000027,-0.00000810,0.00000649,-0.00000434, -0.00000081,-0.00000780,0.00000057,0.00000240,-0.00000816,0.00000364,- 0.00000640,0.00001794,0.00000037,-0.00000972,0.00000773,-0.00000909,0. 00000808,-0.00002525,-0.00005864,0.00001850,-0.00002647,0.00002715,-0. 00005277,0.00001516,0.00001372,0.00005383,0.00000948,0.00000188,0.0000 0139,0.00001893,0.00001014,0.00000530|||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 21:09:25 2018.