Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9276. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.28754 -0.04792 0. C -1.3723 0.8184 0.13081 C -2.65912 0.32069 0.39813 C -2.84761 -1.06685 0.53229 C -1.74981 -1.93482 0.39421 C -0.47742 -1.42871 0.13268 H -3.77498 2.21098 -0.12167 H 0.70565 0.34849 -0.20434 H -1.21761 1.89245 0.02709 C -3.77051 1.32523 0.54975 C -4.19485 -1.62337 0.35461 H -1.8945 -3.00906 0.49946 H 0.36899 -2.1069 0.03193 H -4.39144 -1.68917 1.44584 S -5.32473 -0.7893 0.00839 O -6.70333 -1.10481 0.37721 O -5.10612 0.83144 0.54931 H -4.30017 -2.65798 -0.0146 H -3.63495 1.67173 1.60031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 estimate D2E/DX2 ! ! R2 R(1,6) 1.4001 estimate D2E/DX2 ! ! R3 R(1,8) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4067 estimate D2E/DX2 ! ! R7 R(3,10) 1.5058 estimate D2E/DX2 ! ! R8 R(4,5) 1.4063 estimate D2E/DX2 ! ! R9 R(4,11) 1.4684 estimate D2E/DX2 ! ! R10 R(5,6) 1.3941 estimate D2E/DX2 ! ! R11 R(5,12) 1.089 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1115 estimate D2E/DX2 ! ! R14 R(10,17) 1.424 estimate D2E/DX2 ! ! R15 R(10,19) 1.1145 estimate D2E/DX2 ! ! R16 R(11,14) 1.1108 estimate D2E/DX2 ! ! R17 R(11,15) 1.4464 estimate D2E/DX2 ! ! R18 R(11,18) 1.1036 estimate D2E/DX2 ! ! R19 R(15,16) 1.4615 estimate D2E/DX2 ! ! R20 R(15,17) 1.7226 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.89 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0704 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0396 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6725 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5275 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.7998 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3509 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.3046 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.336 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6594 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0268 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.0611 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4534 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.7105 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8346 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.973 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9924 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0346 estimate D2E/DX2 ! ! A19 A(3,10,7) 118.2807 estimate D2E/DX2 ! ! A20 A(3,10,17) 117.4471 estimate D2E/DX2 ! ! A21 A(3,10,19) 102.2722 estimate D2E/DX2 ! ! A22 A(7,10,17) 105.8059 estimate D2E/DX2 ! ! A23 A(7,10,19) 108.7928 estimate D2E/DX2 ! ! A24 A(17,10,19) 102.8377 estimate D2E/DX2 ! ! A25 A(4,11,14) 93.782 estimate D2E/DX2 ! ! A26 A(4,11,15) 121.8095 estimate D2E/DX2 ! ! A27 A(4,11,18) 118.9049 estimate D2E/DX2 ! ! A28 A(14,11,15) 97.5305 estimate D2E/DX2 ! ! A29 A(14,11,18) 104.8478 estimate D2E/DX2 ! ! A30 A(15,11,18) 112.7045 estimate D2E/DX2 ! ! A31 A(11,15,16) 123.4999 estimate D2E/DX2 ! ! A32 A(11,15,17) 111.6083 estimate D2E/DX2 ! ! A33 A(16,15,17) 104.0978 estimate D2E/DX2 ! ! A34 A(10,17,15) 116.4491 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1333 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9566 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8276 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0042 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.045 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.931 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9942 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0299 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0756 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.8986 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8984 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9242 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.158 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -159.4026 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.067 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 21.6885 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 38.6902 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 167.5907 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -80.7424 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -142.3801 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -13.4795 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 98.1874 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.337 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.9038 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 159.7796 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -20.6536 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -99.489 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 1.7881 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 151.251 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 100.9356 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -157.7873 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -8.3245 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.2806 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.6953 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.8468 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.1291 estimate D2E/DX2 ! ! D37 D(3,10,17,15) -13.9979 estimate D2E/DX2 ! ! D38 D(7,10,17,15) 120.5817 estimate D2E/DX2 ! ! D39 D(19,10,17,15) -125.3453 estimate D2E/DX2 ! ! D40 D(4,11,15,16) -152.0091 estimate D2E/DX2 ! ! D41 D(4,11,15,17) -26.815 estimate D2E/DX2 ! ! D42 D(14,11,15,16) -52.7856 estimate D2E/DX2 ! ! D43 D(14,11,15,17) 72.4085 estimate D2E/DX2 ! ! D44 D(18,11,15,16) 56.8176 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -177.9882 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 33.1634 estimate D2E/DX2 ! ! D47 D(16,15,17,10) 168.526 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287540 -0.047923 0.000000 2 6 0 -1.372297 0.818401 0.130810 3 6 0 -2.659120 0.320686 0.398130 4 6 0 -2.847608 -1.066852 0.532286 5 6 0 -1.749807 -1.934823 0.394206 6 6 0 -0.477417 -1.428709 0.132679 7 1 0 -3.774985 2.210977 -0.121669 8 1 0 0.705646 0.348495 -0.204335 9 1 0 -1.217615 1.892450 0.027094 10 6 0 -3.770513 1.325227 0.549751 11 6 0 -4.194847 -1.623374 0.354605 12 1 0 -1.894497 -3.009057 0.499463 13 1 0 0.368990 -2.106899 0.031927 14 1 0 -4.391440 -1.689173 1.445837 15 16 0 -5.324731 -0.789304 0.008389 16 8 0 -6.703327 -1.104814 0.377210 17 8 0 -5.106125 0.831444 0.549306 18 1 0 -4.300174 -2.657984 -0.014600 19 1 0 -3.634954 1.671731 1.600312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 2.432853 1.405380 0.000000 4 C 2.806331 2.427325 1.406694 0.000000 5 C 2.419507 2.791439 2.431910 1.406274 0.000000 6 C 1.400081 2.418743 2.809035 2.430727 1.394103 7 H 4.156887 2.788535 2.255781 3.468696 4.642751 8 H 1.088723 2.156613 3.418390 3.895052 3.406030 9 H 2.151934 1.090076 2.164728 3.416074 3.881497 10 C 3.784028 2.486730 1.505751 2.564001 3.838668 11 C 4.227865 3.738869 2.477846 1.468448 2.465115 12 H 3.405890 3.880468 3.417909 2.163714 1.089033 13 H 2.161350 3.405765 3.898298 3.417391 2.156422 14 H 4.650392 4.139136 2.852746 1.898757 2.853857 15 S 5.091465 4.268658 2.913668 2.547085 3.773745 16 O 6.513188 5.672684 4.288134 3.859023 5.022605 17 O 4.928873 3.757230 2.504309 2.950376 4.352144 18 H 4.786843 4.547401 3.425767 2.222776 2.682248 19 H 4.089424 2.829704 2.054950 3.043096 4.244491 6 7 8 9 10 6 C 0.000000 7 H 4.917923 0.000000 8 H 2.161405 4.853012 0.000000 9 H 3.404282 2.581420 2.477153 0.000000 10 C 4.313072 1.111476 4.643129 2.666871 0.000000 11 C 3.729133 3.886563 5.311828 4.618679 2.985362 12 H 2.154100 5.583082 4.304559 4.970520 4.723133 13 H 1.089265 5.986667 2.489602 4.302573 5.402140 14 H 4.136642 4.248325 5.731967 4.991395 3.205484 15 S 4.890884 3.379396 6.140463 4.905156 2.679535 16 O 6.239123 4.451801 7.572528 6.260926 3.812645 17 O 5.167863 2.031072 5.880297 4.064351 1.423967 18 H 4.018243 4.898374 5.842358 5.496395 4.057709 19 H 4.662265 1.809866 4.883494 2.892622 1.114505 11 12 13 14 15 11 C 0.000000 12 H 2.689370 0.000000 13 H 4.600709 2.481099 0.000000 14 H 1.110750 2.978665 4.983506 0.000000 15 S 1.446436 4.115211 5.844234 1.935730 0.000000 16 O 2.561618 5.173580 7.151298 2.613094 1.461540 17 O 2.625732 5.006644 6.235257 2.769125 1.722557 18 H 1.103550 2.484914 4.701803 1.754937 2.131246 19 H 3.566930 5.113789 5.724461 3.448451 3.383232 16 17 18 19 16 O 0.000000 17 O 2.515902 0.000000 18 H 2.888078 3.625418 0.000000 19 H 4.315100 1.993751 4.668714 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.157139 0.346545 -0.217390 2 6 0 2.083783 1.233822 -0.146861 3 6 0 0.781913 0.765923 0.100726 4 6 0 0.566643 -0.613029 0.276615 5 6 0 1.653210 -1.502407 0.199248 6 6 0 2.940634 -1.025689 -0.043245 7 1 0 -0.287400 2.654495 -0.514426 8 1 0 4.162088 0.720011 -0.406914 9 1 0 2.259188 2.301091 -0.282633 10 6 0 -0.316335 1.792453 0.186591 11 6 0 -0.784252 -1.154081 0.079928 12 1 0 1.487746 -2.569966 0.336848 13 1 0 3.778071 -1.720180 -0.096888 14 1 0 -1.012103 -1.179127 1.166769 15 16 0 -1.890021 -0.314768 -0.326281 16 8 0 -3.283388 -0.595650 0.013913 17 8 0 -1.659477 1.320022 0.165161 18 1 0 -0.896554 -2.199017 -0.256704 19 1 0 -0.204197 2.172788 1.228173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4517724 0.7120832 0.5644750 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.966127620419 0.654875932974 -0.410807580834 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.937779214891 2.331585241170 -0.277526357250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.477601783685 1.447384392349 0.190344717675 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.070800151849 -1.158457550513 0.522726794759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.124114269976 -2.839138335770 0.376523854047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.556992915789 -1.938270653272 -0.081722150422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.543106695455 5.016268911753 -0.972124570107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.865206295080 1.360622935463 -0.768956195379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.269246644271 4.348431996807 -0.534098217561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.597785848908 3.387245855462 0.352606393805 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.482021786523 -2.180897241943 0.151041677967 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.811432497103 -4.856531121315 0.636550951605 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.139520178844 -3.250669619930 -0.183091600762 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 -1.912597279366 -2.228226199628 2.204873269614 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 -3.571621521406 -0.594825705523 -0.616581358641 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 -6.204704733885 -1.125614979747 0.026292238460 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 -3.135956286486 2.494479290542 0.312109568700 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 -1.694242262496 -4.155539793841 -0.485100300184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.385876799580 4.105973849962 2.320909845265 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 342.5383858903 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) = 0.627501785905E-01 A.U. after 22 cycles NFock= 21 Conv=0.59D-08 -V/T= 1.0018 ********************************************************************** 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 -- -1.21632 -1.12223 -1.06539 -1.04275 -0.98322 Alpha occ. eigenvalues -- -0.94565 -0.87638 -0.81377 -0.80074 -0.69659 Alpha occ. eigenvalues -- -0.67599 -0.62320 -0.61751 -0.59917 -0.57641 Alpha occ. eigenvalues -- -0.56066 -0.54037 -0.53742 -0.52250 -0.49783 Alpha occ. eigenvalues -- -0.48881 -0.46570 -0.44797 -0.44473 -0.40350 Alpha occ. eigenvalues -- -0.38870 -0.37128 -0.35555 -0.26619 Alpha virt. eigenvalues -- -0.01315 -0.00974 0.00109 0.04251 0.07010 Alpha virt. eigenvalues -- 0.08547 0.10822 0.12175 0.12799 0.14106 Alpha virt. eigenvalues -- 0.15016 0.15560 0.16194 0.16282 0.17043 Alpha virt. eigenvalues -- 0.17813 0.18762 0.19255 0.19565 0.20493 Alpha virt. eigenvalues -- 0.20757 0.20891 0.21238 0.26976 0.28923 Alpha virt. eigenvalues -- 0.29878 0.31130 0.33483 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21632 -1.12223 -1.06539 -1.04275 -0.98322 1 1 C 1S 0.01919 0.30268 -0.25771 0.18340 0.04326 2 1PX -0.01529 -0.11421 0.04977 -0.04578 0.06155 3 1PY -0.00464 -0.03819 0.04734 0.01988 -0.17481 4 1PZ 0.00239 0.02136 -0.01267 0.00568 0.00820 5 2 C 1S 0.03318 0.32569 -0.13314 0.23275 -0.32870 6 1PX -0.02098 -0.03609 -0.08127 -0.01097 0.12212 7 1PY -0.01894 -0.11553 0.07339 -0.02277 -0.02990 8 1PZ 0.00396 0.01832 0.00409 0.00647 -0.01856 9 3 C 1S 0.13402 0.36767 0.10445 0.15837 -0.36394 10 1PX -0.04837 0.07397 -0.16059 0.03309 -0.06065 11 1PY -0.05755 -0.06910 0.05103 0.13008 -0.10457 12 1PZ 0.00585 -0.00301 0.01633 -0.01041 0.01078 13 4 C 1S 0.24941 0.35795 0.03542 -0.21505 0.00130 14 1PX -0.10658 0.10973 -0.12466 0.09222 0.07635 15 1PY -0.00382 0.04885 0.05259 0.12735 -0.16820 16 1PZ -0.01591 -0.02812 0.00071 0.00585 0.00587 17 5 C 1S 0.08261 0.32640 -0.17652 -0.11065 0.33925 18 1PX -0.05072 0.00523 -0.07907 0.10162 0.09795 19 1PY 0.02893 0.12419 -0.04327 0.00976 -0.00189 20 1PZ -0.00005 -0.01448 0.01385 -0.00988 -0.01350 21 6 C 1S 0.02456 0.30524 -0.26793 0.07774 0.35698 22 1PX -0.02055 -0.09729 0.04061 0.02689 -0.06197 23 1PY 0.00585 0.07376 -0.05520 0.06328 -0.05236 24 1PZ 0.00159 0.00703 -0.00113 -0.00902 0.01508 25 7 H 1S 0.01952 0.05332 0.12622 0.11611 -0.05818 26 8 H 1S 0.00261 0.08471 -0.08718 0.06692 0.01722 27 9 H 1S 0.00727 0.09625 -0.03081 0.09620 -0.15386 28 10 C 1S 0.08639 0.15141 0.35877 0.29169 -0.12076 29 1PX -0.01556 0.04713 -0.11559 -0.06904 -0.24252 30 1PY -0.06272 -0.04543 -0.07523 -0.03691 -0.00313 31 1PZ -0.00071 0.00113 0.00519 0.00044 -0.00289 32 11 C 1S 0.49113 0.03578 0.08815 -0.34475 -0.04381 33 1PX -0.09447 0.13876 0.04835 -0.07428 0.02941 34 1PY 0.10839 0.01480 0.05372 0.01897 -0.01595 35 1PZ 0.01531 0.01321 0.01233 -0.02417 0.00419 36 12 H 1S 0.03314 0.09436 -0.05398 -0.06482 0.14704 37 13 H 1S 0.00405 0.08571 -0.09114 0.02596 0.15485 38 14 H 1S 0.23104 0.00983 0.03580 -0.14766 -0.01747 39 15 S 1S 0.58690 -0.20780 -0.09406 0.11533 0.01643 40 1PX 0.05920 0.14209 0.24560 -0.24221 0.00733 41 1PY -0.10525 0.04250 0.11734 0.13555 0.12278 42 1PZ 0.17596 -0.05472 -0.01338 0.03585 0.01714 43 1D 0 -0.04165 0.01766 0.01306 -0.01563 -0.00107 44 1D+1 0.00932 0.01146 0.02336 -0.02530 0.00025 45 1D-1 -0.01300 0.00395 0.00672 0.00988 0.01029 46 1D+2 0.03474 -0.01991 -0.03521 0.01777 -0.01862 47 1D-2 -0.02065 -0.00525 -0.01030 0.04010 0.00734 48 16 O 1S 0.24900 -0.27005 -0.39301 0.38234 -0.04806 49 1PX 0.19220 -0.12964 -0.14151 0.12395 -0.01386 50 1PY 0.01880 -0.02129 -0.01685 0.05118 0.01868 51 1PZ -0.01381 0.02251 0.03395 -0.02891 0.00564 52 17 O 1S 0.15639 0.01518 0.44892 0.42662 0.47239 53 1PX 0.03720 0.06190 0.20794 0.11071 0.03401 54 1PY -0.11004 0.03905 0.02313 -0.01063 -0.03079 55 1PZ -0.01257 0.00516 -0.00553 -0.01400 -0.01634 56 18 H 1S 0.16695 0.00624 0.00832 -0.14901 -0.01168 57 19 H 1S 0.02998 0.06399 0.13948 0.12012 -0.06778 6 7 8 9 10 O O O O O Eigenvalues -- -0.94565 -0.87638 -0.81377 -0.80074 -0.69659 1 1 C 1S 0.43079 0.01391 -0.17017 -0.26465 0.18994 2 1PX 0.00472 0.09191 -0.00116 -0.15894 0.10458 3 1PY 0.04229 -0.18315 -0.20947 0.15150 0.15976 4 1PZ -0.00565 0.00576 0.02161 0.00746 -0.03109 5 2 C 1S 0.21951 -0.19195 -0.15607 0.31294 -0.11374 6 1PX 0.19975 -0.03238 -0.22147 -0.10313 0.24564 7 1PY -0.03434 0.05490 -0.05869 0.14873 -0.00769 8 1PZ -0.02909 0.00332 0.03802 -0.00031 -0.03693 9 3 C 1S -0.19948 -0.04326 0.27736 -0.04996 -0.14312 10 1PX 0.08139 -0.16966 -0.03569 0.21163 -0.18864 11 1PY 0.07763 0.22044 -0.06607 0.24775 -0.02501 12 1PZ -0.03148 0.01820 0.00578 -0.06317 0.02883 13 4 C 1S -0.30850 -0.23578 -0.06817 -0.26443 0.08391 14 1PX -0.13748 -0.06502 0.03956 0.13821 0.13404 15 1PY 0.00381 -0.03698 0.30866 -0.16569 -0.08999 16 1PZ 0.00251 0.01313 -0.02657 -0.00192 -0.01152 17 5 C 1S -0.31244 0.04804 -0.09971 0.31702 0.19360 18 1PX 0.10357 0.20317 0.21959 0.09622 -0.17791 19 1PY -0.03024 -0.07785 0.06267 -0.15293 -0.01289 20 1PZ -0.01661 -0.02278 -0.03517 0.00149 0.03157 21 6 C 1S 0.09879 0.33126 0.22396 -0.04486 -0.20296 22 1PX 0.14601 0.05383 0.02376 -0.20848 -0.10176 23 1PY 0.16791 -0.06262 -0.06296 -0.23722 0.09574 24 1PZ -0.04012 -0.00132 0.00451 0.05592 0.00630 25 7 H 1S -0.05103 0.22172 -0.11143 0.02608 0.12137 26 8 H 1S 0.20571 0.01918 -0.12115 -0.17465 0.18681 27 9 H 1S 0.10030 -0.05600 -0.12890 0.21595 -0.02923 28 10 C 1S -0.13607 0.43717 -0.13443 -0.02883 0.18623 29 1PX -0.06060 0.08962 0.16203 0.04302 0.06726 30 1PY 0.01370 0.09949 -0.14499 0.05821 0.07015 31 1PZ -0.01289 0.03112 -0.02124 -0.02971 0.00259 32 11 C 1S 0.16687 0.09952 -0.17093 -0.00337 -0.21805 33 1PX -0.17346 -0.12798 -0.16367 -0.20203 -0.02729 34 1PY 0.01631 -0.05843 0.21608 -0.07655 0.24789 35 1PZ -0.02037 -0.01760 -0.07122 -0.06346 -0.12078 36 12 H 1S -0.13436 0.04811 -0.10473 0.22343 0.11444 37 13 H 1S 0.04910 0.19470 0.13352 -0.02694 -0.18220 38 14 H 1S 0.07169 0.04598 -0.10475 -0.01372 -0.17698 39 15 S 1S 0.11653 -0.01096 0.25581 0.16079 0.30798 40 1PX 0.21462 0.03621 0.09491 0.05448 0.02219 41 1PY -0.02196 -0.19178 0.11972 -0.01106 0.10176 42 1PZ 0.02595 -0.01968 0.03187 0.01306 -0.01562 43 1D 0 0.00274 0.00275 -0.00491 -0.00155 -0.00662 44 1D+1 0.02455 0.00451 0.00923 0.00490 -0.00430 45 1D-1 -0.00328 -0.01978 0.01289 0.00045 0.01234 46 1D+2 -0.03257 0.01677 -0.01870 -0.02977 0.01189 47 1D-2 -0.03357 -0.01337 -0.00616 -0.01734 0.01037 48 16 O 1S -0.36604 0.00514 -0.26111 -0.21902 -0.23620 49 1PX -0.04576 0.00799 0.05359 0.04473 0.14734 50 1PY -0.02092 -0.04844 0.04575 0.00190 0.07604 51 1PZ 0.02286 -0.00359 -0.00053 -0.00256 -0.04110 52 17 O 1S 0.09584 -0.34507 -0.07872 0.06671 -0.23571 53 1PX -0.02296 0.16541 -0.12052 -0.06675 0.04192 54 1PY -0.05804 0.16072 -0.25442 -0.06338 -0.15454 55 1PZ -0.01284 0.03822 -0.05236 -0.02659 -0.06391 56 18 H 1S 0.06702 0.07951 -0.16958 0.05860 -0.21222 57 19 H 1S -0.06630 0.22849 -0.08930 -0.01210 0.10831 11 12 13 14 15 O O O O O Eigenvalues -- -0.67599 -0.62320 -0.61751 -0.59917 -0.57641 1 1 C 1S 0.01778 -0.00829 -0.06176 -0.13143 -0.10435 2 1PX 0.21626 -0.15870 -0.06398 -0.23113 0.23945 3 1PY 0.07036 0.05225 0.26096 -0.12997 0.00565 4 1PZ -0.03797 0.06849 -0.03208 0.01832 0.01087 5 2 C 1S 0.06807 0.01283 0.11021 0.10767 0.06402 6 1PX 0.01893 0.11931 0.23792 0.02804 -0.07254 7 1PY 0.26362 -0.07445 0.09607 0.11938 0.27754 8 1PZ -0.02485 0.07678 -0.07380 -0.07105 0.05752 9 3 C 1S 0.03269 -0.08146 -0.04065 -0.23762 -0.03693 10 1PX -0.15328 0.01704 -0.12821 0.09316 0.15643 11 1PY 0.17963 -0.03332 -0.23760 -0.00727 -0.14492 12 1PZ 0.01763 0.19009 -0.01474 -0.12152 0.12856 13 4 C 1S 0.03883 -0.04030 0.02744 0.12090 0.18635 14 1PX -0.27105 0.02199 -0.15002 -0.12991 0.15705 15 1PY -0.09796 0.06207 0.23902 -0.15646 0.01734 16 1PZ 0.06362 0.24619 -0.07751 -0.05281 0.07445 17 5 C 1S 0.01981 0.02897 0.01827 -0.12020 -0.06178 18 1PX -0.00990 0.13477 0.23484 0.03521 -0.16907 19 1PY -0.25187 0.07123 -0.11577 0.27644 0.12247 20 1PZ 0.03707 0.09197 -0.05201 -0.06759 0.06850 21 6 C 1S 0.07725 -0.01250 0.03012 0.14282 0.05759 22 1PX 0.21085 -0.17492 -0.07533 -0.02832 0.30620 23 1PY -0.18174 0.02335 -0.29164 0.03588 -0.15712 24 1PZ -0.00973 0.08348 0.02611 -0.02281 0.01006 25 7 H 1S -0.04827 -0.08515 -0.10441 0.29123 -0.03905 26 8 H 1S 0.15530 -0.09771 -0.00665 -0.24563 0.09977 27 9 H 1S 0.19937 -0.03694 0.14604 0.15074 0.21232 28 10 C 1S -0.02029 0.01832 -0.06329 0.06232 -0.05539 29 1PX 0.22527 -0.02208 -0.24155 -0.05712 -0.11497 30 1PY -0.11033 0.02673 -0.14430 0.31359 0.17525 31 1PZ -0.01003 0.26127 -0.00878 -0.23273 0.24540 32 11 C 1S 0.00365 -0.06533 -0.00491 0.02209 -0.07908 33 1PX 0.28587 -0.13962 -0.01632 0.22283 -0.05015 34 1PY 0.11092 0.15328 0.30617 0.26018 0.02349 35 1PZ 0.21824 0.52110 -0.13494 0.07539 -0.03728 36 12 H 1S 0.16791 -0.04241 0.05147 -0.26306 -0.09374 37 13 H 1S 0.21462 -0.10859 0.10043 0.04353 0.26559 38 14 H 1S 0.10316 0.32843 -0.10782 0.01423 -0.05301 39 15 S 1S -0.07367 -0.08883 -0.02921 0.05948 0.09391 40 1PX -0.03249 -0.02348 0.15158 0.01408 -0.11273 41 1PY 0.26823 0.01250 -0.15318 0.12136 -0.15874 42 1PZ 0.08135 0.26622 -0.05666 -0.00719 -0.00470 43 1D 0 0.00856 0.04484 -0.01033 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84575 37 13 H 1S 0.00000 0.84953 38 14 H 1S 0.00000 0.00000 0.75006 39 15 S 1S 0.00000 0.00000 0.00000 1.82541 40 1PX 0.00000 0.00000 0.00000 0.00000 0.75555 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 0.75106 42 1PZ 0.00000 1.00755 43 1D 0 0.00000 0.00000 0.12357 44 1D+1 0.00000 0.00000 0.00000 0.05306 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.01961 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 0.11270 47 1D-2 0.00000 0.09446 48 16 O 1S 0.00000 0.00000 1.88911 49 1PX 0.00000 0.00000 0.00000 1.33106 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72788 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 1.72899 52 17 O 1S 0.00000 1.87949 53 1PX 0.00000 0.00000 1.32858 54 1PY 0.00000 0.00000 0.00000 1.48544 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.91187 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 0.74297 57 19 H 1S 0.00000 0.86367 Gross orbital populations: 1 1 1 C 1S 1.10620 2 1PX 1.05267 3 1PY 0.98518 4 1PZ 1.00074 5 2 C 1S 1.10620 6 1PX 0.96858 7 1PY 1.06750 8 1PZ 1.00333 9 3 C 1S 1.10727 10 1PX 0.99163 11 1PY 0.98226 12 1PZ 1.00501 13 4 C 1S 1.06820 14 1PX 0.87372 15 1PY 0.94584 16 1PZ 1.01032 17 5 C 1S 1.10865 18 1PX 0.98677 19 1PY 1.06629 20 1PZ 1.02808 21 6 C 1S 1.10507 22 1PX 1.02131 23 1PY 1.01119 24 1PZ 0.98770 25 7 H 1S 0.84687 26 8 H 1S 0.84761 27 9 H 1S 0.84605 28 10 C 1S 1.09025 29 1PX 0.80777 30 1PY 0.99332 31 1PZ 1.13142 32 11 C 1S 1.10429 33 1PX 1.16317 34 1PY 1.25329 35 1PZ 1.24888 36 12 H 1S 0.84575 37 13 H 1S 0.84953 38 14 H 1S 0.75006 39 15 S 1S 1.82541 40 1PX 0.75555 41 1PY 0.75106 42 1PZ 1.00755 43 1D 0 0.12357 44 1D+1 0.05306 45 1D-1 0.01961 46 1D+2 0.11270 47 1D-2 0.09446 48 16 O 1S 1.88911 49 1PX 1.33106 50 1PY 1.72788 51 1PZ 1.72899 52 17 O 1S 1.87949 53 1PX 1.32858 54 1PY 1.48544 55 1PZ 1.91187 56 18 H 1S 0.74297 57 19 H 1S 0.86367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144798 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.145608 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.898079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.189799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125282 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847606 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846050 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.022758 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.769631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845753 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849527 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.750057 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.742968 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.677039 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.605367 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.742966 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.863672 Mulliken charges: 1 1 C -0.144798 2 C -0.145608 3 C -0.086171 4 C 0.101921 5 C -0.189799 6 C -0.125282 7 H 0.153128 8 H 0.152394 9 H 0.153950 10 C -0.022758 11 C -0.769631 12 H 0.154247 13 H 0.150473 14 H 0.249943 15 S 1.257032 16 O -0.677039 17 O -0.605367 18 H 0.257034 19 H 0.136328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007597 2 C 0.008342 3 C -0.086171 4 C 0.101921 5 C -0.035553 6 C 0.025192 10 C 0.266698 11 C -0.262654 15 S 1.257032 16 O -0.677039 17 O -0.605367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9884 Y= -1.4916 Z= 0.5880 Tot= 6.1993 N-N= 3.425383858903D+02 E-N=-6.125568216587D+02 KE=-3.450133742757D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.216322 -1.062551 2 O -1.122235 -1.073782 3 O -1.065389 -0.954483 4 O -1.042750 -0.951649 5 O -0.983224 -0.931544 6 O -0.945646 -0.897153 7 O -0.876383 -0.835184 8 O -0.813768 -0.749005 9 O -0.800745 -0.762698 10 O -0.696594 -0.657855 11 O -0.675992 -0.603842 12 O -0.623205 -0.583298 13 O -0.617508 -0.532438 14 O -0.599175 -0.589129 15 O -0.576409 -0.528137 16 O -0.560663 -0.535621 17 O -0.540370 -0.511465 18 O -0.537424 -0.456250 19 O -0.522505 -0.428662 20 O -0.497827 -0.450402 21 O -0.488810 -0.429620 22 O -0.465700 -0.432052 23 O -0.447969 -0.378561 24 O -0.444726 -0.350349 25 O -0.403499 -0.283948 26 O -0.388700 -0.304303 27 O -0.371276 -0.379922 28 O -0.355552 -0.363168 29 O -0.266195 -0.233596 30 V -0.013153 -0.287843 31 V -0.009744 -0.285646 32 V 0.001089 -0.135372 33 V 0.042507 -0.128799 34 V 0.070100 -0.234584 35 V 0.085475 -0.165320 36 V 0.108223 -0.196434 37 V 0.121747 -0.184330 38 V 0.127993 -0.208375 39 V 0.141057 -0.170214 40 V 0.150158 -0.209236 41 V 0.155601 -0.196693 42 V 0.161937 -0.194249 43 V 0.162817 -0.171081 44 V 0.170429 -0.198474 45 V 0.178134 -0.247854 46 V 0.187620 -0.250195 47 V 0.192555 -0.247956 48 V 0.195648 -0.251273 49 V 0.204930 -0.255491 50 V 0.207569 -0.235878 51 V 0.208912 -0.228992 52 V 0.212377 -0.198601 53 V 0.269757 -0.104148 54 V 0.289230 -0.115913 55 V 0.298784 -0.095962 56 V 0.311296 -0.110844 57 V 0.334833 -0.056886 Total kinetic energy from orbitals=-3.450133742757D+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 -0.000280483 0.000249113 0.000551718 2 6 0.001368119 -0.000232509 0.004374253 3 6 0.001666918 0.006040131 -0.009118413 4 6 0.035699823 0.009612307 -0.046765679 5 6 0.004485181 -0.001750222 0.005271657 6 6 0.000328414 -0.000406173 0.004264458 7 1 0.003417793 -0.007835508 -0.001984864 8 1 0.000083615 0.000010384 -0.000882691 9 1 -0.000365738 0.000137478 -0.000648104 10 6 -0.004076205 -0.001345378 0.019821919 11 6 0.172691842 -0.140098566 0.122135344 12 1 0.000055240 -0.000145424 -0.001346906 13 1 -0.000084358 -0.000105311 -0.000370120 14 1 -0.000438902 -0.031666331 0.048338468 15 16 -0.242614184 0.173113145 -0.167672353 16 8 0.003716601 -0.005459716 0.021812073 17 8 0.014298070 0.005056911 0.008937362 18 1 0.012294738 -0.014766046 -0.010445907 19 1 -0.002246483 0.009591713 0.003727784 ------------------------------------------------------------------- Cartesian Forces: Max 0.242614184 RMS 0.057784836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.292535900 RMS 0.031629790 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01016 0.01478 0.01662 0.01895 0.02067 Eigenvalues --- 0.02076 0.02088 0.02121 0.02123 0.02141 Eigenvalues --- 0.03550 0.04135 0.04980 0.06174 0.07405 Eigenvalues --- 0.08139 0.11725 0.12151 0.13171 0.14467 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19162 Eigenvalues --- 0.22000 0.22106 0.22439 0.23011 0.23802 Eigenvalues --- 0.24497 0.30959 0.32128 0.32444 0.32504 Eigenvalues --- 0.32521 0.33293 0.34804 0.34898 0.34925 Eigenvalues --- 0.34961 0.35055 0.39644 0.41071 0.41304 Eigenvalues --- 0.44270 0.45124 0.45806 0.46393 0.90966 Eigenvalues --- 0.93176 RFO step: Lambda=-1.23893060D-01 EMin= 1.01606620D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.03836451 RMS(Int)= 0.00278111 Iteration 2 RMS(Cart)= 0.00278087 RMS(Int)= 0.00094889 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00094887 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 -0.00013 0.00000 0.00002 0.00001 2.63503 R2 2.64577 -0.00089 0.00000 0.00024 0.00031 2.64608 R3 2.05739 0.00025 0.00000 0.00042 0.00042 2.05780 R4 2.65578 0.00119 0.00000 0.00039 0.00031 2.65609 R5 2.05994 0.00015 0.00000 0.00025 0.00025 2.06019 R6 2.65827 0.01236 0.00000 0.00601 0.00539 2.66365 R7 2.84546 0.01480 0.00000 0.00566 0.00527 2.85072 R8 2.65747 0.00429 0.00000 0.00583 0.00584 2.66332 R9 2.77497 0.03055 0.00000 0.06152 0.06114 2.83611 R10 2.63447 -0.00174 0.00000 -0.00111 -0.00103 2.63345 R11 2.05797 0.00001 0.00000 0.00001 0.00001 2.05798 R12 2.05841 0.00003 0.00000 0.00006 0.00006 2.05847 R13 2.10039 -0.00506 0.00000 -0.00903 -0.00903 2.09136 R14 2.69091 0.00720 0.00000 0.00132 0.00163 2.69254 R15 2.10611 0.00622 0.00000 0.01118 0.01118 2.11729 R16 2.09901 0.04944 0.00000 0.08807 0.08807 2.18708 R17 2.73337 0.29254 0.00000 0.22268 0.22278 2.95614 R18 2.08541 0.01616 0.00000 0.02831 0.02831 2.11371 R19 2.76191 0.00318 0.00000 0.00246 0.00246 2.76437 R20 3.25516 0.00937 0.00000 0.02373 0.02450 3.27966 A1 2.09247 0.00114 0.00000 0.00084 0.00077 2.09324 A2 2.09562 -0.00055 0.00000 -0.00036 -0.00033 2.09530 A3 2.09509 -0.00059 0.00000 -0.00048 -0.00045 2.09464 A4 2.10613 0.00353 0.00000 0.00167 0.00145 2.10758 A5 2.08615 -0.00148 0.00000 -0.00006 0.00006 2.08621 A6 2.09090 -0.00204 0.00000 -0.00162 -0.00150 2.08940 A7 2.08307 -0.00514 0.00000 -0.00152 -0.00109 2.08198 A8 2.04735 -0.01120 0.00000 -0.00210 -0.00114 2.04621 A9 2.15262 0.01626 0.00000 0.00338 0.00190 2.15452 A10 2.08845 -0.00105 0.00000 -0.00172 -0.00186 2.08659 A11 2.07741 0.00435 0.00000 0.00988 0.00854 2.08596 A12 2.06055 0.00041 0.00000 0.00670 0.00729 2.06784 A13 2.10231 0.00154 0.00000 0.00077 0.00073 2.10304 A14 2.08934 -0.00044 0.00000 0.00050 0.00052 2.08987 A15 2.09151 -0.00111 0.00000 -0.00130 -0.00128 2.09023 A16 2.09392 -0.00001 0.00000 -0.00001 0.00001 2.09394 A17 2.09426 0.00008 0.00000 0.00022 0.00020 2.09447 A18 2.09500 -0.00007 0.00000 -0.00020 -0.00022 2.09478 A19 2.06439 -0.01086 0.00000 -0.03319 -0.03254 2.03185 A20 2.04984 0.02657 0.00000 0.01614 0.01499 2.06482 A21 1.78499 -0.00152 0.00000 0.02893 0.02839 1.81338 A22 1.84666 -0.01568 0.00000 -0.01179 -0.01222 1.83444 A23 1.89879 0.00091 0.00000 -0.00361 -0.00336 1.89543 A24 1.79486 0.00209 0.00000 0.01075 0.01101 1.80587 A25 1.63680 0.00381 0.00000 0.02212 0.02289 1.65970 A26 2.12598 -0.02951 0.00000 -0.02762 -0.02895 2.09703 A27 2.07528 -0.00062 0.00000 -0.03912 -0.04017 2.03512 A28 1.70223 0.02794 0.00000 0.10034 0.10043 1.80266 A29 1.82994 -0.01069 0.00000 -0.03285 -0.03393 1.79601 A30 1.96706 0.01831 0.00000 0.02054 0.01797 1.98503 A31 2.15548 -0.01101 0.00000 -0.05900 -0.06137 2.09411 A32 1.94793 -0.04222 0.00000 -0.06722 -0.06873 1.87920 A33 1.81685 0.02445 0.00000 0.02233 0.01705 1.83390 A34 2.03242 0.01573 0.00000 0.03209 0.03232 2.06474 D1 0.00233 -0.00185 0.00000 -0.00572 -0.00575 -0.00343 D2 3.14084 -0.00072 0.00000 -0.00496 -0.00487 3.13597 D3 -3.13858 -0.00132 0.00000 -0.00312 -0.00320 3.14140 D4 -0.00007 -0.00019 0.00000 -0.00236 -0.00231 -0.00239 D5 0.00078 0.00003 0.00000 0.00421 0.00411 0.00489 D6 -3.14039 0.00104 0.00000 0.00386 0.00384 -3.13655 D7 -3.14149 -0.00050 0.00000 0.00161 0.00156 -3.13993 D8 0.00052 0.00051 0.00000 0.00126 0.00129 0.00181 D9 -0.00132 0.00235 0.00000 0.00080 0.00104 -0.00028 D10 3.12237 -0.00222 0.00000 -0.01351 -0.01335 3.10902 D11 -3.13982 0.00121 0.00000 0.00003 0.00015 -3.13967 D12 -0.01613 -0.00336 0.00000 -0.01427 -0.01424 -0.03037 D13 -0.00276 -0.00102 0.00000 0.00558 0.00526 0.00250 D14 -2.78210 -0.01252 0.00000 -0.04145 -0.04231 -2.82441 D15 -3.12531 0.00416 0.00000 0.02086 0.02063 -3.10468 D16 0.37854 -0.00734 0.00000 -0.02617 -0.02694 0.35159 D17 0.67527 -0.00516 0.00000 0.00892 0.00838 0.68365 D18 2.92501 -0.01242 0.00000 -0.02836 -0.02950 2.89551 D19 -1.40922 0.00083 0.00000 0.01043 0.01020 -1.39902 D20 -2.48500 -0.01018 0.00000 -0.00606 -0.00670 -2.49170 D21 -0.23526 -0.01745 0.00000 -0.04334 -0.04457 -0.27984 D22 1.71369 -0.00420 0.00000 -0.00456 -0.00488 1.70881 D23 0.00588 -0.00078 0.00000 -0.00711 -0.00692 -0.00104 D24 3.13991 -0.00246 0.00000 -0.01086 -0.01080 3.12911 D25 2.78868 0.01143 0.00000 0.04015 0.04044 2.82912 D26 -0.36047 0.00975 0.00000 0.03640 0.03657 -0.32391 D27 -1.73641 -0.00528 0.00000 -0.02059 -0.02016 -1.75657 D28 0.03121 0.02485 0.00000 0.10805 0.10724 0.13845 D29 2.63983 0.00511 0.00000 0.01476 0.01614 2.65597 D30 1.76166 -0.01627 0.00000 -0.06511 -0.06532 1.69634 D31 -2.75391 0.01385 0.00000 0.06353 0.06208 -2.69183 D32 -0.14529 -0.00589 0.00000 -0.02976 -0.02902 -0.17431 D33 -0.00490 0.00128 0.00000 0.00220 0.00223 -0.00267 D34 3.13628 0.00027 0.00000 0.00256 0.00250 3.13878 D35 -3.13892 0.00296 0.00000 0.00594 0.00610 -3.13282 D36 0.00225 0.00195 0.00000 0.00630 0.00637 0.00862 D37 -0.24431 -0.00992 0.00000 0.00677 0.00592 -0.23839 D38 2.10455 -0.01729 0.00000 -0.03849 -0.03958 2.06496 D39 -2.18769 -0.02132 0.00000 -0.04248 -0.04345 -2.23114 D40 -2.65306 0.00122 0.00000 -0.00436 -0.00556 -2.65862 D41 -0.46801 -0.01783 0.00000 -0.09954 -0.09745 -0.56546 D42 -0.92128 0.01702 0.00000 0.08091 0.07854 -0.84274 D43 1.26377 -0.00203 0.00000 -0.01427 -0.01334 1.25042 D44 0.99165 0.02404 0.00000 0.09928 0.09874 1.09039 D45 -3.10648 0.00500 0.00000 0.00411 0.00685 -3.09963 D46 0.57881 0.00555 0.00000 0.04322 0.04389 0.62270 D47 2.94133 -0.02097 0.00000 -0.06716 -0.06757 2.87376 Item Value Threshold Converged? Maximum Force 0.292536 0.000450 NO RMS Force 0.031630 0.000300 NO Maximum Displacement 0.155687 0.001800 NO RMS Displacement 0.040161 0.001200 NO Predicted change in Energy=-6.905144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278195 -0.040501 -0.006125 2 6 0 -1.366246 0.821213 0.127803 3 6 0 -2.652586 0.319269 0.390347 4 6 0 -2.836968 -1.072317 0.518058 5 6 0 -1.730833 -1.935306 0.383785 6 6 0 -0.461101 -1.422520 0.125252 7 1 0 -3.743728 2.201719 -0.111398 8 1 0 0.713430 0.360796 -0.209683 9 1 0 -1.215428 1.896452 0.029492 10 6 0 -3.764042 1.324517 0.563055 11 6 0 -4.215745 -1.650554 0.387581 12 1 0 -1.867732 -3.010124 0.493466 13 1 0 0.388904 -2.096396 0.025519 14 1 0 -4.388596 -1.762084 1.526507 15 16 0 -5.407117 -0.745883 -0.069919 16 8 0 -6.770564 -1.062262 0.355314 17 8 0 -5.109561 0.857382 0.524256 18 1 0 -4.284064 -2.704802 0.020155 19 1 0 -3.642188 1.681896 1.617937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394397 0.000000 3 C 2.434000 1.405542 0.000000 4 C 2.808332 2.429151 1.409545 0.000000 5 C 2.419188 2.792284 2.435730 1.409367 0.000000 6 C 1.400247 2.419429 2.811888 2.433451 1.393560 7 H 4.128989 2.759608 2.232926 3.455104 4.627303 8 H 1.088943 2.156603 3.419332 3.897274 3.405688 9 H 2.152083 1.090206 2.164058 3.417846 3.882465 10 C 3.786604 2.488410 1.508538 2.570273 3.846105 11 C 4.272185 3.781105 2.514692 1.500803 2.501176 12 H 3.405125 3.881281 3.422205 2.166822 1.089038 13 H 2.161649 3.406385 3.901180 3.420173 2.155827 14 H 4.712557 4.214782 2.938812 1.974917 2.898193 15 S 5.177593 4.338608 2.988952 2.656679 3.890455 16 O 6.582209 5.727642 4.343684 3.936974 5.114871 17 O 4.942630 3.764424 2.518774 2.981352 4.385732 18 H 4.811047 4.577994 3.455976 2.237634 2.691345 19 H 4.113475 2.853276 2.083996 3.073077 4.273237 6 7 8 9 10 6 C 0.000000 7 H 4.895586 0.000000 8 H 2.161463 4.823372 0.000000 9 H 3.404960 2.550557 2.477082 0.000000 10 C 4.318253 1.106699 4.644743 2.665939 0.000000 11 C 3.770698 3.913028 5.357147 4.659547 3.014278 12 H 2.152830 5.572121 4.303478 4.971444 4.731802 13 H 1.089295 5.964159 2.489665 4.303107 5.407269 14 H 4.183782 4.337087 5.792378 5.069016 3.293237 15 S 4.995899 3.384810 6.221365 4.956014 2.717886 16 O 6.323926 4.475838 7.639011 6.302355 3.844352 17 O 5.192817 2.019108 5.890033 4.060631 1.424830 18 H 4.033651 4.937937 5.867339 5.530655 4.098851 19 H 4.688797 1.808626 4.904784 2.908325 1.120422 11 12 13 14 15 11 C 0.000000 12 H 2.715291 0.000000 13 H 4.640329 2.479169 0.000000 14 H 1.157354 2.996586 5.018888 0.000000 15 S 1.564323 4.239274 5.952047 2.149099 0.000000 16 O 2.621875 5.277406 7.241283 2.745035 1.462842 17 O 2.665958 5.046584 6.261523 2.895842 1.735524 18 H 1.118530 2.481109 4.712411 1.780096 2.259807 19 H 3.598328 5.140834 5.749869 3.525121 3.443536 16 17 18 19 16 O 0.000000 17 O 2.544112 0.000000 18 H 2.998825 3.691168 0.000000 19 H 4.348719 2.007273 4.712540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.178746 0.361583 -0.231930 2 6 0 2.097303 1.237819 -0.148064 3 6 0 0.800949 0.757409 0.105354 4 6 0 0.599671 -0.627314 0.275197 5 6 0 1.699187 -1.505012 0.191387 6 6 0 2.978971 -1.013471 -0.058709 7 1 0 -0.260602 2.632717 -0.479698 8 1 0 4.178263 0.746234 -0.428925 9 1 0 2.261167 2.307686 -0.278764 10 6 0 -0.303158 1.778607 0.222775 11 6 0 -0.782235 -1.196108 0.136569 12 1 0 1.549021 -2.574217 0.333711 13 1 0 3.823712 -1.698529 -0.119314 14 1 0 -0.978384 -1.268114 1.274905 15 16 0 -1.955011 -0.295551 -0.374019 16 8 0 -3.329693 -0.584361 0.034322 17 8 0 -1.652446 1.323566 0.172753 18 1 0 -0.854332 -2.261247 -0.197181 19 1 0 -0.198166 2.169572 1.267508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4227138 0.6902690 0.5513957 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 340.1384810773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002528 -0.001263 -0.000148 Ang= -0.32 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) = -0.114733921160E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9997 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 -0.000123733 0.000188549 0.000518545 2 6 0.000596578 -0.000397611 0.003565123 3 6 -0.002820563 0.000562373 -0.004838730 4 6 0.004712223 0.003153515 -0.043947114 5 6 -0.001654212 0.000257800 0.005165528 6 6 0.000195145 0.000352246 0.003625034 7 1 0.002761261 -0.004124034 -0.002903763 8 1 -0.000075616 -0.000032824 -0.000722038 9 1 -0.000203042 0.000065532 -0.000542206 10 6 -0.002533212 -0.004982726 0.016879498 11 6 0.094791893 -0.073006320 0.109482722 12 1 -0.000318488 0.000063310 -0.001396660 13 1 -0.000065196 -0.000058974 -0.000294883 14 1 -0.000778948 -0.017436056 0.006591987 15 16 -0.118269418 0.095865431 -0.109334435 16 8 0.008121946 -0.004368786 0.017325857 17 8 0.010700249 -0.003539665 0.006056062 18 1 0.007816409 0.002027407 -0.005325106 19 1 -0.002853275 0.005410832 0.000094581 ------------------------------------------------------------------- Cartesian Forces: Max 0.118269418 RMS 0.033734129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146917746 RMS 0.016119120 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.42D-02 DEPred=-6.91D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D-01 1.1860D+00 Trust test= 1.07D+00 RLast= 3.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01020 0.01472 0.01657 0.01845 0.02067 Eigenvalues --- 0.02076 0.02089 0.02121 0.02123 0.02141 Eigenvalues --- 0.03578 0.04265 0.05233 0.06598 0.07354 Eigenvalues --- 0.08369 0.11720 0.12317 0.13096 0.13976 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.17540 Eigenvalues --- 0.22000 0.22185 0.22257 0.22833 0.23945 Eigenvalues --- 0.24492 0.30876 0.32130 0.32444 0.32474 Eigenvalues --- 0.33055 0.33736 0.34804 0.34898 0.34925 Eigenvalues --- 0.34961 0.38199 0.39747 0.40980 0.41362 Eigenvalues --- 0.44269 0.45122 0.45813 0.46389 0.67316 Eigenvalues --- 0.91035 RFO step: Lambda=-6.64760408D-02 EMin= 1.01970855D-02 Quartic linear search produced a step of 1.66882. Iteration 1 RMS(Cart)= 0.05864338 RMS(Int)= 0.03957823 Iteration 2 RMS(Cart)= 0.03245108 RMS(Int)= 0.01333998 Iteration 3 RMS(Cart)= 0.00224011 RMS(Int)= 0.01319949 Iteration 4 RMS(Cart)= 0.00005728 RMS(Int)= 0.01319945 Iteration 5 RMS(Cart)= 0.00000237 RMS(Int)= 0.01319945 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.01319945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 -0.00076 0.00002 -0.00095 -0.00108 2.63395 R2 2.64608 -0.00101 0.00052 0.00027 0.00129 2.64737 R3 2.05780 0.00005 0.00069 -0.00040 0.00029 2.05810 R4 2.65609 0.00006 0.00051 -0.00320 -0.00335 2.65274 R5 2.06019 0.00009 0.00041 0.00008 0.00049 2.06068 R6 2.66365 0.00123 0.00899 -0.03270 -0.02786 2.63579 R7 2.85072 0.00253 0.00879 -0.03609 -0.02848 2.82225 R8 2.66332 -0.00198 0.00975 -0.02249 -0.01257 2.65074 R9 2.83611 -0.00275 0.10203 -0.10314 -0.00461 2.83149 R10 2.63345 -0.00087 -0.00171 0.00067 -0.00038 2.63307 R11 2.05798 -0.00016 0.00002 -0.00098 -0.00097 2.05702 R12 2.05847 0.00001 0.00010 -0.00003 0.00007 2.05854 R13 2.09136 -0.00145 -0.01506 0.00643 -0.00863 2.08272 R14 2.69254 -0.00173 0.00272 -0.02728 -0.02052 2.67202 R15 2.11729 0.00150 0.01866 -0.00970 0.00896 2.12626 R16 2.18708 0.00828 0.14697 -0.09973 0.04724 2.23432 R17 2.95614 0.14692 0.37177 -0.04398 0.32599 3.28213 R18 2.11371 -0.00064 0.04724 -0.05285 -0.00561 2.10810 R19 2.76437 -0.00159 0.00410 -0.00853 -0.00443 2.75994 R20 3.27966 -0.00035 0.04089 -0.02783 0.01851 3.29817 A1 2.09324 -0.00037 0.00128 -0.00317 -0.00253 2.09071 A2 2.09530 0.00019 -0.00054 0.00152 0.00127 2.09657 A3 2.09464 0.00018 -0.00075 0.00163 0.00118 2.09582 A4 2.10758 0.00128 0.00241 -0.00560 -0.00503 2.10255 A5 2.08621 -0.00052 0.00010 0.00288 0.00390 2.09011 A6 2.08940 -0.00076 -0.00251 0.00271 0.00113 2.09052 A7 2.08198 -0.00178 -0.00182 0.00256 0.00426 2.08624 A8 2.04621 -0.00527 -0.00191 0.01362 0.01997 2.06618 A9 2.15452 0.00695 0.00317 -0.01724 -0.02765 2.12686 A10 2.08659 0.00022 -0.00310 0.01319 0.00829 2.09488 A11 2.08596 0.00535 0.01426 0.02925 0.02173 2.10769 A12 2.06784 -0.00313 0.01216 -0.00488 0.00871 2.07656 A13 2.10304 0.00094 0.00122 -0.00629 -0.00525 2.09779 A14 2.08987 -0.00054 0.00087 0.00085 0.00177 2.09164 A15 2.09023 -0.00041 -0.00214 0.00539 0.00327 2.09350 A16 2.09394 -0.00029 0.00002 -0.00077 -0.00056 2.09337 A17 2.09447 0.00018 0.00034 0.00048 0.00071 2.09518 A18 2.09478 0.00011 -0.00036 0.00030 -0.00017 2.09461 A19 2.03185 -0.00588 -0.05430 -0.04593 -0.09798 1.93387 A20 2.06482 0.01053 0.02501 -0.03093 -0.01836 2.04647 A21 1.81338 0.00113 0.04738 0.06994 0.11674 1.93012 A22 1.83444 -0.00675 -0.02039 0.00404 -0.02273 1.81172 A23 1.89543 0.00043 -0.00562 0.00269 -0.00004 1.89539 A24 1.80587 0.00120 0.01838 0.01053 0.03138 1.83725 A25 1.65970 0.00858 0.03820 0.11757 0.15635 1.81604 A26 2.09703 -0.01764 -0.04831 -0.03292 -0.10903 1.98800 A27 2.03512 -0.00071 -0.06703 -0.04750 -0.13511 1.90001 A28 1.80266 0.01459 0.16760 0.09592 0.26322 2.06588 A29 1.79601 -0.00646 -0.05663 -0.01313 -0.06539 1.73061 A30 1.98503 0.00769 0.02999 -0.04118 -0.04425 1.94079 A31 2.09411 -0.01776 -0.10242 -0.17828 -0.30604 1.78807 A32 1.87920 -0.02250 -0.11470 -0.05457 -0.18896 1.69024 A33 1.83390 0.01216 0.02845 -0.03703 -0.09115 1.74274 A34 2.06474 0.00757 0.05393 0.00988 0.06005 2.12478 D1 -0.00343 -0.00127 -0.00960 -0.01275 -0.02240 -0.02583 D2 3.13597 -0.00051 -0.00812 -0.01568 -0.02313 3.11284 D3 3.14140 -0.00094 -0.00534 -0.00614 -0.01198 3.12943 D4 -0.00239 -0.00017 -0.00386 -0.00907 -0.01271 -0.01509 D5 0.00489 0.00013 0.00686 0.01616 0.02229 0.02718 D6 -3.13655 0.00072 0.00641 0.00924 0.01521 -3.12134 D7 -3.13993 -0.00020 0.00260 0.00955 0.01186 -3.12807 D8 0.00181 0.00038 0.00215 0.00263 0.00479 0.00660 D9 -0.00028 0.00144 0.00173 -0.00848 -0.00502 -0.00530 D10 3.10902 -0.00161 -0.02228 -0.04414 -0.06581 3.04321 D11 -3.13967 0.00068 0.00024 -0.00554 -0.00429 3.13922 D12 -0.03037 -0.00237 -0.02377 -0.04121 -0.06509 -0.09546 D13 0.00250 -0.00049 0.00878 0.02612 0.03251 0.03502 D14 -2.82441 -0.00865 -0.07061 -0.10710 -0.18450 -3.00891 D15 -3.10468 0.00301 0.03442 0.06350 0.09454 -3.01015 D16 0.35159 -0.00515 -0.04497 -0.06973 -0.12248 0.22911 D17 0.68365 -0.00215 0.01398 0.04945 0.05811 0.74176 D18 2.89551 -0.00783 -0.04923 -0.02387 -0.07909 2.81642 D19 -1.39902 -0.00017 0.01701 0.02237 0.03812 -1.36091 D20 -2.49170 -0.00552 -0.01117 0.01261 -0.00350 -2.49520 D21 -0.27984 -0.01120 -0.07439 -0.06071 -0.14070 -0.42054 D22 1.70881 -0.00355 -0.00814 -0.01448 -0.02349 1.68532 D23 -0.00104 -0.00064 -0.01155 -0.02294 -0.03272 -0.03376 D24 3.12911 -0.00182 -0.01802 -0.02855 -0.04554 3.08358 D25 2.82912 0.00895 0.06749 0.11500 0.18278 3.01190 D26 -0.32391 0.00777 0.06102 0.10938 0.16996 -0.15395 D27 -1.75657 -0.00060 -0.03364 0.05869 0.02548 -1.73109 D28 0.13845 0.01722 0.17897 0.23909 0.40443 0.54288 D29 2.65597 0.00225 0.02693 0.02065 0.06349 2.71946 D30 1.69634 -0.00925 -0.10900 -0.07626 -0.18918 1.50716 D31 -2.69183 0.00857 0.10360 0.10413 0.18977 -2.50205 D32 -0.17431 -0.00640 -0.04843 -0.11431 -0.15117 -0.32548 D33 -0.00267 0.00082 0.00372 0.00171 0.00515 0.00248 D34 3.13878 0.00023 0.00417 0.00863 0.01222 -3.13219 D35 -3.13282 0.00200 0.01018 0.00736 0.01799 -3.11483 D36 0.00862 0.00141 0.01063 0.01428 0.02506 0.03368 D37 -0.23839 -0.00593 0.00988 0.03359 0.03917 -0.19922 D38 2.06496 -0.01186 -0.06606 -0.05381 -0.12539 1.93957 D39 -2.23114 -0.01348 -0.07251 -0.04508 -0.12198 -2.35312 D40 -2.65862 -0.00010 -0.00929 -0.01424 -0.04383 -2.70246 D41 -0.56546 -0.01522 -0.16263 -0.23532 -0.36181 -0.92727 D42 -0.84274 0.01312 0.13107 0.17951 0.28285 -0.55989 D43 1.25042 -0.00200 -0.02227 -0.04157 -0.03512 1.21530 D44 1.09039 0.01695 0.16478 0.20057 0.33574 1.42613 D45 -3.09963 0.00183 0.01144 -0.02051 0.01776 -3.08186 D46 0.62270 0.00785 0.07325 0.10880 0.17250 0.79520 D47 2.87376 -0.01962 -0.11277 -0.16331 -0.26415 2.60961 Item Value Threshold Converged? Maximum Force 0.146918 0.000450 NO RMS Force 0.016119 0.000300 NO Maximum Displacement 0.482725 0.001800 NO RMS Displacement 0.081278 0.001200 NO Predicted change in Energy=-3.973905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285310 -0.038889 -0.018605 2 6 0 -1.367774 0.828599 0.117358 3 6 0 -2.657814 0.326126 0.349485 4 6 0 -2.853283 -1.052101 0.437536 5 6 0 -1.759214 -1.924117 0.336510 6 6 0 -0.480369 -1.420391 0.107895 7 1 0 -3.695071 2.160439 -0.067275 8 1 0 0.711313 0.356446 -0.209882 9 1 0 -1.210753 1.905311 0.045582 10 6 0 -3.760869 1.297336 0.614939 11 6 0 -4.234892 -1.626791 0.514872 12 1 0 -1.907273 -2.995467 0.459709 13 1 0 0.365836 -2.100881 0.021202 14 1 0 -4.393683 -1.838438 1.667238 15 16 0 -5.433837 -0.692390 -0.325366 16 8 0 -6.662804 -1.052876 0.376591 17 8 0 -5.086083 0.834078 0.446057 18 1 0 -4.209462 -2.678274 0.143108 19 1 0 -3.711018 1.672775 1.674448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393825 0.000000 3 C 2.428477 1.403768 0.000000 4 C 2.798062 2.417909 1.394802 0.000000 5 C 2.419212 2.789032 2.423065 1.402714 0.000000 6 C 1.400928 2.417754 2.801777 2.423844 1.393359 7 H 4.057817 2.687786 2.148091 3.359145 4.538081 8 H 1.089098 2.156992 3.415380 3.887094 3.406320 9 H 2.154177 1.090466 2.163370 3.405558 3.879429 10 C 3.777087 2.488816 1.493468 2.524884 3.802882 11 C 4.290131 3.795698 2.515633 1.498363 2.499839 12 H 3.406010 3.877080 3.407116 2.161503 1.088526 13 H 2.162727 3.405364 3.891091 3.411159 2.155575 14 H 4.791572 4.321034 3.071653 2.122103 2.952728 15 S 5.198894 4.363746 3.033003 2.714898 3.931677 16 O 6.469681 5.625344 4.235839 3.810008 4.980548 17 O 4.901571 3.732813 2.482707 2.922865 4.322927 18 H 4.731963 4.513759 3.387717 2.137837 2.570968 19 H 4.187087 2.937338 2.162921 3.112974 4.305490 6 7 8 9 10 6 C 0.000000 7 H 4.815322 0.000000 8 H 2.162923 4.763501 0.000000 9 H 3.405530 2.499933 2.481649 0.000000 10 C 4.290083 1.102130 4.643922 2.682703 0.000000 11 C 3.782151 3.869549 5.378051 4.673478 2.963989 12 H 2.154227 5.482453 4.305887 4.967320 4.678469 13 H 1.089333 5.887074 2.492230 4.305322 5.378671 14 H 4.233242 4.414477 5.865328 5.174598 3.367620 15 S 5.025390 3.350903 6.235083 4.971931 2.764418 16 O 6.199174 4.396572 7.530454 6.211707 3.741862 17 O 5.139025 1.989387 5.853903 4.040558 1.413973 18 H 3.935689 4.870524 5.792077 5.478232 4.028565 19 H 4.739077 1.808776 4.984017 2.993093 1.125166 11 12 13 14 15 11 C 0.000000 12 H 2.700764 0.000000 13 H 4.651362 2.481854 0.000000 14 H 1.182352 2.996510 5.042949 0.000000 15 S 1.736829 4.284526 5.978308 2.523057 0.000000 16 O 2.498651 5.137669 7.115223 2.726131 1.460497 17 O 2.604829 4.976990 6.206280 3.018781 1.745317 18 H 1.115559 2.345405 4.613199 1.749923 2.379558 19 H 3.536409 5.149909 5.796071 3.576968 3.544201 16 17 18 19 16 O 0.000000 17 O 2.459973 0.000000 18 H 2.952172 3.632748 0.000000 19 H 4.222161 2.025625 4.639512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.165791 0.361862 -0.245846 2 6 0 2.089318 1.241161 -0.141983 3 6 0 0.794845 0.755897 0.101786 4 6 0 0.588917 -0.617279 0.233897 5 6 0 1.676847 -1.500051 0.165141 6 6 0 2.960123 -1.013339 -0.075199 7 1 0 -0.227462 2.583175 -0.378046 8 1 0 4.165931 0.743509 -0.446343 9 1 0 2.254519 2.313798 -0.248163 10 6 0 -0.301881 1.743223 0.331625 11 6 0 -0.797143 -1.179088 0.324981 12 1 0 1.520478 -2.565722 0.322573 13 1 0 3.801564 -1.702424 -0.136732 14 1 0 -0.961295 -1.351978 1.483048 15 16 0 -1.986379 -0.263822 -0.549424 16 8 0 -3.220283 -0.592338 0.159526 17 8 0 -1.629914 1.284363 0.173202 18 1 0 -0.778250 -2.242265 -0.012316 19 1 0 -0.252758 2.152555 1.378541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3852207 0.6951018 0.5620379 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 340.6546454571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003483 -0.000641 0.000168 Ang= -0.41 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) = -0.609158695394E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 0.9982 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 0.000715426 0.000168676 0.000316801 2 6 0.002580967 0.001424141 -0.000441150 3 6 0.003870072 0.002957360 0.006037459 4 6 -0.010798841 -0.006137249 -0.011287525 5 6 0.004088472 -0.002558940 0.001307034 6 6 0.000915744 -0.000192408 0.000079308 7 1 0.001310769 0.006381965 -0.002332071 8 1 -0.000243254 -0.000181812 -0.000095267 9 1 0.000095343 -0.000193404 -0.000163723 10 6 -0.002816024 0.003872520 0.000088332 11 6 0.042100913 -0.031618900 0.038910609 12 1 0.000242959 -0.000439267 -0.001410668 13 1 0.000086753 0.000174142 0.000238663 14 1 -0.006893769 0.010234252 -0.027012657 15 16 -0.007755428 0.023587125 0.010216804 16 8 -0.014994859 -0.001233266 -0.004445775 17 8 -0.006505871 -0.003493858 -0.004329778 18 1 -0.004103266 0.000823220 -0.001028861 19 1 -0.001896105 -0.003574298 -0.004647534 ------------------------------------------------------------------- Cartesian Forces: Max 0.042100913 RMS 0.010854408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028383665 RMS 0.005589155 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.94D-02 DEPred=-3.97D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 8.4853D-01 3.4194D+00 Trust test= 1.24D+00 RLast= 1.14D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.01469 0.01641 0.01729 0.02066 Eigenvalues --- 0.02077 0.02090 0.02121 0.02124 0.02141 Eigenvalues --- 0.03845 0.04604 0.06000 0.07224 0.08113 Eigenvalues --- 0.09066 0.11719 0.12325 0.12468 0.13206 Eigenvalues --- 0.15332 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.21273 0.21866 0.21998 0.22609 0.24180 Eigenvalues --- 0.24646 0.30915 0.32140 0.32237 0.32459 Eigenvalues --- 0.33344 0.34018 0.34804 0.34898 0.34925 Eigenvalues --- 0.34961 0.37997 0.39981 0.40697 0.41394 Eigenvalues --- 0.44224 0.45213 0.45806 0.46402 0.53929 Eigenvalues --- 0.91146 RFO step: Lambda=-1.06074502D-02 EMin= 1.05405802D-02 Quartic linear search produced a step of -0.09499. Iteration 1 RMS(Cart)= 0.03083446 RMS(Int)= 0.00116616 Iteration 2 RMS(Cart)= 0.00104611 RMS(Int)= 0.00080900 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00080900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 0.00076 0.00010 0.00065 0.00070 2.63464 R2 2.64737 0.00040 -0.00012 0.00010 -0.00012 2.64725 R3 2.05810 -0.00027 -0.00003 -0.00064 -0.00067 2.05743 R4 2.65274 0.00338 0.00032 0.00646 0.00682 2.65956 R5 2.06068 -0.00017 -0.00005 -0.00035 -0.00040 2.06028 R6 2.63579 0.01012 0.00265 0.01951 0.02239 2.65818 R7 2.82225 0.00912 0.00271 0.02175 0.02434 2.84659 R8 2.65074 0.00564 0.00119 0.01019 0.01144 2.66218 R9 2.83149 -0.00426 0.00044 -0.00787 -0.00714 2.82436 R10 2.63307 0.00087 0.00004 0.00138 0.00137 2.63444 R11 2.05702 0.00024 0.00009 0.00047 0.00056 2.05758 R12 2.05854 -0.00006 -0.00001 -0.00014 -0.00015 2.05839 R13 2.08272 0.00652 0.00082 0.01642 0.01724 2.09997 R14 2.67202 0.00337 0.00195 0.00127 0.00288 2.67490 R15 2.12626 -0.00565 -0.00085 -0.01418 -0.01503 2.11123 R16 2.23432 -0.02723 -0.00449 -0.06677 -0.07125 2.16307 R17 3.28213 0.02838 -0.03097 0.07744 0.04674 3.32887 R18 2.10810 -0.00053 0.00053 -0.00209 -0.00156 2.10654 R19 2.75994 0.01079 0.00042 0.01011 0.01053 2.77047 R20 3.29817 -0.00683 -0.00176 -0.01981 -0.02182 3.27635 A1 2.09071 0.00134 0.00024 0.00201 0.00222 2.09293 A2 2.09657 -0.00059 -0.00012 -0.00054 -0.00065 2.09592 A3 2.09582 -0.00075 -0.00011 -0.00140 -0.00150 2.09432 A4 2.10255 0.00115 0.00048 0.00316 0.00375 2.10630 A5 2.09011 -0.00072 -0.00037 -0.00221 -0.00264 2.08747 A6 2.09052 -0.00043 -0.00011 -0.00095 -0.00111 2.08941 A7 2.08624 -0.00212 -0.00040 -0.00453 -0.00503 2.08121 A8 2.06618 -0.00173 -0.00190 -0.00675 -0.00925 2.05693 A9 2.12686 0.00401 0.00263 0.01303 0.01618 2.14305 A10 2.09488 -0.00150 -0.00079 -0.00382 -0.00471 2.09017 A11 2.10769 -0.00101 -0.00206 0.00669 0.00564 2.11333 A12 2.07656 0.00266 -0.00083 0.00391 0.00254 2.07909 A13 2.09779 0.00030 0.00050 0.00155 0.00218 2.09997 A14 2.09164 0.00038 -0.00017 0.00187 0.00163 2.09327 A15 2.09350 -0.00068 -0.00031 -0.00335 -0.00373 2.08977 A16 2.09337 0.00086 0.00005 0.00142 0.00146 2.09483 A17 2.09518 -0.00059 -0.00007 -0.00150 -0.00156 2.09362 A18 2.09461 -0.00027 0.00002 0.00007 0.00009 2.09471 A19 1.93387 -0.00078 0.00931 -0.00134 0.00765 1.94152 A20 2.04647 0.00226 0.00174 0.00797 0.01013 2.05659 A21 1.93012 0.00039 -0.01109 0.00279 -0.00825 1.92187 A22 1.81172 0.00051 0.00216 0.01935 0.02200 1.83372 A23 1.89539 -0.00003 0.00000 -0.00181 -0.00193 1.89346 A24 1.83725 -0.00252 -0.00298 -0.02773 -0.03092 1.80633 A25 1.81604 0.01030 -0.01485 0.08025 0.06470 1.88075 A26 1.98800 -0.00438 0.01036 -0.03595 -0.02277 1.96523 A27 1.90001 0.00401 0.01283 0.01127 0.02547 1.92548 A28 2.06588 -0.01150 -0.02500 -0.04794 -0.07269 1.99318 A29 1.73061 0.00211 0.00621 0.01853 0.02206 1.75268 A30 1.94079 0.00140 0.00420 -0.01305 -0.00599 1.93480 A31 1.78807 0.01499 0.02907 0.05098 0.08146 1.86953 A32 1.69024 0.00828 0.01795 0.02426 0.04344 1.73368 A33 1.74274 0.00178 0.00866 0.01501 0.02647 1.76921 A34 2.12478 -0.00328 -0.00570 -0.00600 -0.01126 2.11352 D1 -0.02583 0.00045 0.00213 0.00556 0.00772 -0.01811 D2 3.11284 0.00105 0.00220 0.00665 0.00876 3.12160 D3 3.12943 -0.00016 0.00114 -0.00049 0.00072 3.13015 D4 -0.01509 0.00044 0.00121 0.00060 0.00176 -0.01333 D5 0.02718 -0.00044 -0.00212 0.00160 -0.00043 0.02675 D6 -3.12134 -0.00024 -0.00144 0.00017 -0.00126 -3.12260 D7 -3.12807 0.00017 -0.00113 0.00765 0.00657 -3.12150 D8 0.00660 0.00037 -0.00045 0.00622 0.00574 0.01234 D9 -0.00530 0.00020 0.00048 -0.01228 -0.01191 -0.01722 D10 3.04321 0.00222 0.00625 0.00916 0.01518 3.05838 D11 3.13922 -0.00041 0.00041 -0.01336 -0.01296 3.12626 D12 -0.09546 0.00162 0.00618 0.00807 0.01414 -0.08132 D13 0.03502 -0.00089 -0.00309 0.01171 0.00872 0.04373 D14 -3.00891 -0.00293 0.01753 -0.06988 -0.05184 -3.06075 D15 -3.01015 -0.00266 -0.00898 -0.00936 -0.01830 -3.02845 D16 0.22911 -0.00470 0.01163 -0.09095 -0.07887 0.15025 D17 0.74176 -0.00214 -0.00552 -0.01388 -0.01899 0.72277 D18 2.81642 -0.00046 0.00751 0.01660 0.02465 2.84107 D19 -1.36091 -0.00186 -0.00362 -0.01256 -0.01611 -1.37701 D20 -2.49520 -0.00042 0.00033 0.00707 0.00787 -2.48732 D21 -0.42054 0.00126 0.01336 0.03754 0.05152 -0.36902 D22 1.68532 -0.00014 0.00223 0.00838 0.01076 1.69608 D23 -0.03376 0.00086 0.00311 -0.00475 -0.00172 -0.03548 D24 3.08358 0.00046 0.00433 -0.00151 0.00286 3.08644 D25 3.01190 0.00266 -0.01736 0.07555 0.05784 3.06974 D26 -0.15395 0.00227 -0.01614 0.07879 0.06241 -0.09153 D27 -1.73109 0.00551 -0.00242 0.08156 0.08021 -1.65087 D28 0.54288 -0.00436 -0.03842 0.05755 0.02000 0.56288 D29 2.71946 -0.00257 -0.00603 0.02321 0.01512 2.73457 D30 1.50716 0.00372 0.01797 0.00124 0.02043 1.52759 D31 -2.50205 -0.00615 -0.01803 -0.02276 -0.03978 -2.54184 D32 -0.32548 -0.00436 0.01436 -0.05711 -0.04467 -0.37015 D33 0.00248 -0.00016 -0.00049 -0.00192 -0.00243 0.00004 D34 -3.13219 -0.00036 -0.00116 -0.00048 -0.00160 -3.13379 D35 -3.11483 0.00022 -0.00171 -0.00524 -0.00708 -3.12191 D36 0.03368 0.00002 -0.00238 -0.00380 -0.00624 0.02744 D37 -0.19922 0.00172 -0.00372 0.01375 0.01032 -0.18890 D38 1.93957 0.00251 0.01191 0.03183 0.04443 1.98400 D39 -2.35312 0.00171 0.01159 0.02688 0.03876 -2.31436 D40 -2.70246 -0.00326 0.00416 -0.04535 -0.04123 -2.74368 D41 -0.92727 0.00318 0.03437 -0.01512 0.01702 -0.91025 D42 -0.55989 -0.00261 -0.02687 -0.00554 -0.03148 -0.59137 D43 1.21530 0.00383 0.00334 0.02470 0.02676 1.24206 D44 1.42613 -0.00638 -0.03189 -0.02283 -0.05318 1.37295 D45 -3.08186 0.00006 -0.00169 0.00740 0.00506 -3.07680 D46 0.79520 -0.00528 -0.01639 -0.01934 -0.03539 0.75981 D47 2.60961 0.01216 0.02509 0.04067 0.06501 2.67462 Item Value Threshold Converged? Maximum Force 0.028384 0.000450 NO RMS Force 0.005589 0.000300 NO Maximum Displacement 0.129648 0.001800 NO RMS Displacement 0.030578 0.001200 NO Predicted change in Energy=-6.272761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274320 -0.035151 -0.005187 2 6 0 -1.362537 0.826213 0.127522 3 6 0 -2.656657 0.319487 0.349322 4 6 0 -2.847553 -1.072566 0.415686 5 6 0 -1.739158 -1.936014 0.313036 6 6 0 -0.461420 -1.419172 0.103922 7 1 0 -3.684047 2.182277 -0.088117 8 1 0 0.720974 0.366872 -0.187206 9 1 0 -1.208112 1.903385 0.060377 10 6 0 -3.767313 1.307657 0.592319 11 6 0 -4.216281 -1.658375 0.546816 12 1 0 -1.876678 -3.011244 0.415531 13 1 0 0.391103 -2.091706 0.018028 14 1 0 -4.414984 -1.835664 1.660055 15 16 0 -5.446887 -0.691079 -0.261298 16 8 0 -6.731411 -1.014657 0.366921 17 8 0 -5.099915 0.853325 0.446079 18 1 0 -4.225956 -2.707681 0.170657 19 1 0 -3.731210 1.674589 1.646939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394193 0.000000 3 C 2.434538 1.407378 0.000000 4 C 2.806224 2.427688 1.406648 0.000000 5 C 2.420805 2.793950 2.435243 1.408765 0.000000 6 C 1.400867 2.419571 2.811090 2.431247 1.394083 7 H 4.068181 2.697186 2.171835 3.398167 4.572071 8 H 1.088743 2.156633 3.420306 3.894848 3.406724 9 H 2.152716 1.090255 2.165758 3.416182 3.884178 10 C 3.789611 2.496152 1.506348 2.557855 3.835729 11 C 4.298676 3.806945 2.526533 1.494584 2.503572 12 H 3.406125 3.882443 3.421480 2.168195 1.088823 13 H 2.161654 3.406096 3.900314 3.418431 2.156219 14 H 4.812481 4.330320 3.074803 2.141871 2.997428 15 S 5.220276 4.374388 3.029766 2.713002 3.953098 16 O 6.541553 5.680750 4.287642 3.884596 5.076849 17 O 4.927412 3.751027 2.502769 2.963632 4.369531 18 H 4.773758 4.548564 3.414435 2.152588 2.607663 19 H 4.195572 2.939215 2.162123 3.137467 4.334055 6 7 8 9 10 6 C 0.000000 7 H 4.836594 0.000000 8 H 2.161658 4.765471 0.000000 9 H 3.405706 2.496014 2.478617 0.000000 10 C 4.313127 1.111254 4.651608 2.680927 0.000000 11 C 3.788450 3.928997 5.386733 4.687413 3.000164 12 H 2.152847 5.522038 4.303807 4.972595 4.717909 13 H 1.089254 5.906356 2.489084 4.303491 5.401658 14 H 4.269155 4.442322 5.885711 5.179140 3.382307 15 S 5.051573 3.375466 6.258375 4.980154 2.746739 16 O 6.288528 4.440031 7.599586 6.254261 3.772244 17 O 5.176577 2.013991 5.875408 4.049385 1.415496 18 H 3.979503 4.926694 5.835499 5.511940 4.063384 19 H 4.758549 1.808423 4.989605 2.989240 1.117214 11 12 13 14 15 11 C 0.000000 12 H 2.705777 0.000000 13 H 4.657830 2.479191 0.000000 14 H 1.144646 3.061670 5.085301 0.000000 15 S 1.761563 4.311341 6.010150 2.463026 0.000000 16 O 2.602425 5.249491 7.211932 2.777063 1.466071 17 O 2.664506 5.032403 6.245615 3.028784 1.733769 18 H 1.114734 2.381433 4.660467 1.736217 2.396652 19 H 3.543192 5.187744 5.816511 3.576254 3.490172 16 17 18 19 16 O 0.000000 17 O 2.481412 0.000000 18 H 3.030207 3.677013 0.000000 19 H 4.227493 1.997471 4.650642 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.180245 0.384106 -0.224573 2 6 0 2.092242 1.250327 -0.126152 3 6 0 0.795534 0.751882 0.099263 4 6 0 0.601991 -0.637418 0.204364 5 6 0 1.709914 -1.504876 0.136221 6 6 0 2.990149 -0.995929 -0.076948 7 1 0 -0.225321 2.602481 -0.400741 8 1 0 4.177644 0.779424 -0.409725 9 1 0 2.248849 2.324902 -0.223208 10 6 0 -0.315648 1.748084 0.304053 11 6 0 -0.768675 -1.217451 0.340813 12 1 0 1.569916 -2.576504 0.268697 13 1 0 3.842354 -1.671744 -0.136055 14 1 0 -0.977042 -1.362104 1.457000 15 16 0 -1.990955 -0.272470 -0.505441 16 8 0 -3.281225 -0.576062 0.120977 17 8 0 -1.647648 1.291376 0.159750 18 1 0 -0.776751 -2.277220 -0.004813 19 1 0 -0.287904 2.145426 1.347852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3880244 0.6852332 0.5527289 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4658577725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000832 0.000201 -0.001936 Ang= -0.24 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) = -0.684874981324E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9980 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 -0.000394527 -0.000131923 0.000193505 2 6 -0.001642239 -0.000538509 0.000209203 3 6 -0.000291148 -0.001543264 0.002692171 4 6 -0.004348418 0.001437631 -0.005173586 5 6 -0.000585385 0.001883511 0.000647132 6 6 -0.000485636 0.000207040 -0.000232411 7 1 -0.000276164 0.000106563 -0.000480998 8 1 -0.000014475 0.000009320 0.000125168 9 1 -0.000062429 -0.000140016 0.000068990 10 6 0.003066216 -0.001206739 0.000133344 11 6 0.023361929 -0.018409433 0.025270192 12 1 -0.000310016 0.000124507 -0.001089503 13 1 0.000031960 0.000032130 0.000247879 14 1 -0.001714019 0.005499513 -0.012066538 15 16 -0.011417144 0.017463043 -0.002082221 16 8 -0.000107039 -0.001209206 -0.002047857 17 8 -0.003123715 -0.004919762 -0.004024140 18 1 -0.002479582 0.002027606 -0.001585559 19 1 0.000791830 -0.000692010 -0.000804771 ------------------------------------------------------------------- Cartesian Forces: Max 0.025270192 RMS 0.006338393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017839194 RMS 0.002600442 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.57D-03 DEPred=-6.27D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 1.4270D+00 8.5242D-01 Trust test= 1.21D+00 RLast= 2.84D-01 DXMaxT set to 8.52D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01045 0.01442 0.01619 0.01735 0.02057 Eigenvalues --- 0.02077 0.02089 0.02121 0.02124 0.02141 Eigenvalues --- 0.03758 0.04594 0.06097 0.07214 0.07721 Eigenvalues --- 0.08759 0.10628 0.12271 0.12641 0.12968 Eigenvalues --- 0.15980 0.15999 0.16000 0.16000 0.16532 Eigenvalues --- 0.20856 0.21998 0.22015 0.22663 0.24280 Eigenvalues --- 0.24599 0.28148 0.31389 0.32169 0.32450 Eigenvalues --- 0.33000 0.33447 0.34804 0.34898 0.34926 Eigenvalues --- 0.34961 0.36601 0.40354 0.41274 0.41741 Eigenvalues --- 0.44239 0.45797 0.46061 0.47113 0.51025 Eigenvalues --- 0.91841 RFO step: Lambda=-2.80918191D-03 EMin= 1.04500482D-02 Quartic linear search produced a step of 0.47899. Iteration 1 RMS(Cart)= 0.02945626 RMS(Int)= 0.00102388 Iteration 2 RMS(Cart)= 0.00112198 RMS(Int)= 0.00061276 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00061275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63464 -0.00080 0.00033 -0.00253 -0.00223 2.63242 R2 2.64725 -0.00097 -0.00006 -0.00239 -0.00245 2.64481 R3 2.05743 -0.00003 -0.00032 0.00006 -0.00026 2.05716 R4 2.65956 -0.00190 0.00327 -0.00823 -0.00500 2.65456 R5 2.06028 -0.00015 -0.00019 -0.00051 -0.00070 2.05958 R6 2.65818 -0.00244 0.01072 -0.01568 -0.00524 2.65294 R7 2.84659 -0.00239 0.01166 -0.01937 -0.00790 2.83868 R8 2.66218 -0.00188 0.00548 -0.00912 -0.00360 2.65858 R9 2.82436 -0.00519 -0.00342 -0.01500 -0.01854 2.80581 R10 2.63444 -0.00076 0.00066 -0.00238 -0.00169 2.63274 R11 2.05758 -0.00019 0.00027 -0.00095 -0.00068 2.05690 R12 2.05839 -0.00001 -0.00007 -0.00002 -0.00009 2.05830 R13 2.09997 0.00036 0.00826 -0.00309 0.00517 2.10514 R14 2.67490 0.00156 0.00138 0.00249 0.00400 2.67890 R15 2.11123 -0.00096 -0.00720 0.00000 -0.00720 2.10403 R16 2.16307 -0.01229 -0.03413 -0.03208 -0.06621 2.09686 R17 3.32887 0.01784 0.02239 0.04850 0.07097 3.39984 R18 2.10654 -0.00135 -0.00075 -0.00413 -0.00487 2.10167 R19 2.77047 -0.00052 0.00505 -0.00319 0.00186 2.77233 R20 3.27635 -0.00643 -0.01045 -0.02150 -0.03163 3.24472 A1 2.09293 -0.00050 0.00106 -0.00299 -0.00202 2.09091 A2 2.09592 0.00024 -0.00031 0.00128 0.00099 2.09691 A3 2.09432 0.00027 -0.00072 0.00174 0.00104 2.09536 A4 2.10630 0.00027 0.00180 -0.00032 0.00136 2.10766 A5 2.08747 -0.00008 -0.00126 0.00090 -0.00030 2.08717 A6 2.08941 -0.00019 -0.00053 -0.00059 -0.00106 2.08835 A7 2.08121 0.00038 -0.00241 0.00462 0.00242 2.08363 A8 2.05693 -0.00223 -0.00443 -0.00643 -0.01053 2.04640 A9 2.14305 0.00188 0.00775 0.00280 0.00948 2.15253 A10 2.09017 -0.00019 -0.00226 -0.00099 -0.00340 2.08678 A11 2.11333 0.00073 0.00270 0.00370 0.00493 2.11826 A12 2.07909 -0.00051 0.00122 -0.00207 -0.00101 2.07809 A13 2.09997 0.00051 0.00104 0.00227 0.00332 2.10329 A14 2.09327 -0.00043 0.00078 -0.00323 -0.00250 2.09077 A15 2.08977 -0.00008 -0.00178 0.00118 -0.00065 2.08912 A16 2.09483 -0.00044 0.00070 -0.00193 -0.00123 2.09360 A17 2.09362 0.00021 -0.00075 0.00107 0.00032 2.09394 A18 2.09471 0.00023 0.00005 0.00090 0.00094 2.09565 A19 1.94152 -0.00003 0.00366 -0.00874 -0.00508 1.93644 A20 2.05659 0.00133 0.00485 0.00190 0.00598 2.06258 A21 1.92187 -0.00127 -0.00395 -0.00035 -0.00416 1.91771 A22 1.83372 -0.00135 0.01054 -0.01186 -0.00128 1.83244 A23 1.89346 0.00042 -0.00093 0.00406 0.00315 1.89660 A24 1.80633 0.00095 -0.01481 0.01657 0.00203 1.80836 A25 1.88075 0.00419 0.03099 0.03703 0.06647 1.94722 A26 1.96523 -0.00306 -0.01091 -0.02631 -0.03734 1.92789 A27 1.92548 0.00233 0.01220 0.01005 0.02048 1.94596 A28 1.99318 -0.00332 -0.03482 -0.01241 -0.04645 1.94673 A29 1.75268 0.00155 0.01057 0.02750 0.03506 1.78774 A30 1.93480 -0.00092 -0.00287 -0.02810 -0.03077 1.90403 A31 1.86953 0.00115 0.03902 -0.02346 0.01472 1.88425 A32 1.73368 0.00016 0.02081 -0.00915 0.01097 1.74465 A33 1.76921 0.00116 0.01268 0.00432 0.01514 1.78436 A34 2.11352 -0.00121 -0.00539 0.00047 -0.00511 2.10841 D1 -0.01811 0.00021 0.00370 0.01216 0.01585 -0.00226 D2 3.12160 0.00040 0.00420 0.00938 0.01355 3.13515 D3 3.13015 -0.00001 0.00034 0.00632 0.00666 3.13680 D4 -0.01333 0.00018 0.00084 0.00354 0.00436 -0.00897 D5 0.02675 -0.00037 -0.00020 -0.01194 -0.01214 0.01461 D6 -3.12260 -0.00013 -0.00060 -0.00508 -0.00570 -3.12830 D7 -3.12150 -0.00015 0.00315 -0.00610 -0.00296 -3.12446 D8 0.01234 0.00009 0.00275 0.00075 0.00348 0.01582 D9 -0.01722 0.00028 -0.00571 -0.00001 -0.00563 -0.02285 D10 3.05838 0.00075 0.00727 0.01653 0.02362 3.08201 D11 3.12626 0.00010 -0.00621 0.00277 -0.00333 3.12293 D12 -0.08132 0.00057 0.00677 0.01931 0.02592 -0.05540 D13 0.04373 -0.00064 0.00418 -0.01239 -0.00833 0.03540 D14 -3.06075 -0.00136 -0.02483 -0.03261 -0.05756 -3.11831 D15 -3.02845 -0.00096 -0.00877 -0.02942 -0.03865 -3.06710 D16 0.15025 -0.00169 -0.03778 -0.04965 -0.08787 0.06237 D17 0.72277 -0.00061 -0.00910 0.00063 -0.00850 0.71427 D18 2.84107 -0.00146 0.01181 -0.02164 -0.00998 2.83109 D19 -1.37701 -0.00028 -0.00772 0.00146 -0.00641 -1.38343 D20 -2.48732 -0.00019 0.00377 0.01785 0.02168 -2.46564 D21 -0.36902 -0.00104 0.02468 -0.00442 0.02020 -0.34881 D22 1.69608 0.00014 0.00515 0.01868 0.02377 1.71985 D23 -0.03548 0.00050 -0.00082 0.01279 0.01204 -0.02344 D24 3.08644 0.00050 0.00137 0.02623 0.02769 3.11413 D25 3.06974 0.00123 0.02770 0.03274 0.06026 3.13000 D26 -0.09153 0.00124 0.02990 0.04618 0.07591 -0.01562 D27 -1.65087 0.00310 0.03842 0.06838 0.10857 -1.54231 D28 0.56288 -0.00020 0.00958 0.06171 0.07070 0.63358 D29 2.73457 -0.00188 0.00724 0.01324 0.01917 2.75374 D30 1.52759 0.00237 0.00979 0.04826 0.05963 1.58722 D31 -2.54184 -0.00092 -0.01905 0.04159 0.02176 -2.52008 D32 -0.37015 -0.00260 -0.02140 -0.00688 -0.02977 -0.39992 D33 0.00004 0.00000 -0.00117 -0.00058 -0.00177 -0.00173 D34 -3.13379 -0.00024 -0.00076 -0.00745 -0.00822 3.14118 D35 -3.12191 0.00000 -0.00339 -0.01395 -0.01739 -3.13929 D36 0.02744 -0.00024 -0.00299 -0.02081 -0.02383 0.00361 D37 -0.18890 -0.00031 0.00494 0.02038 0.02531 -0.16359 D38 1.98400 -0.00055 0.02128 0.00032 0.02163 2.00564 D39 -2.31436 -0.00022 0.01856 0.00691 0.02543 -2.28893 D40 -2.74368 -0.00175 -0.01975 -0.02976 -0.05005 -2.79373 D41 -0.91025 -0.00015 0.00815 -0.03436 -0.02562 -0.93587 D42 -0.59137 -0.00119 -0.01508 -0.01083 -0.02620 -0.61757 D43 1.24206 0.00041 0.01282 -0.01544 -0.00177 1.24029 D44 1.37295 -0.00184 -0.02547 -0.00203 -0.02829 1.34465 D45 -3.07680 -0.00024 0.00242 -0.00664 -0.00387 -3.08067 D46 0.75981 -0.00095 -0.01695 -0.00346 -0.02057 0.73924 D47 2.67462 0.00058 0.03114 -0.02950 0.00200 2.67662 Item Value Threshold Converged? Maximum Force 0.017839 0.000450 NO RMS Force 0.002600 0.000300 NO Maximum Displacement 0.133112 0.001800 NO RMS Displacement 0.029292 0.001200 NO Predicted change in Energy=-2.174980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274433 -0.030296 0.009379 2 6 0 -1.367138 0.822492 0.148071 3 6 0 -2.656856 0.308663 0.362252 4 6 0 -2.845401 -1.081710 0.408949 5 6 0 -1.735638 -1.937276 0.283712 6 6 0 -0.459008 -1.415507 0.086364 7 1 0 -3.662940 2.168283 -0.110753 8 1 0 0.720009 0.378603 -0.160751 9 1 0 -1.218486 1.900814 0.093559 10 6 0 -3.764775 1.299604 0.579176 11 6 0 -4.193503 -1.672725 0.603561 12 1 0 -1.874101 -3.015151 0.345091 13 1 0 0.395228 -2.084463 -0.009280 14 1 0 -4.434671 -1.792907 1.679958 15 16 0 -5.438983 -0.691728 -0.246875 16 8 0 -6.743957 -1.005364 0.345512 17 8 0 -5.101196 0.855991 0.415440 18 1 0 -4.237391 -2.719378 0.230090 19 1 0 -3.739119 1.672550 1.627948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393014 0.000000 3 C 2.432150 1.404730 0.000000 4 C 2.806245 2.424728 1.403876 0.000000 5 C 2.418047 2.787563 2.428796 1.406859 0.000000 6 C 1.399573 2.416019 2.807029 2.431122 1.393188 7 H 4.041060 2.673733 2.166593 3.391300 4.552550 8 H 1.088603 2.156059 3.417842 3.894769 3.404562 9 H 2.151165 1.089884 2.162418 3.412005 3.877440 10 C 3.778332 2.482368 1.502166 2.558296 3.831721 11 C 4.290657 3.797620 2.519010 1.484773 2.492668 12 H 3.403087 3.875994 3.414782 2.164647 1.088464 13 H 2.160646 3.403098 3.896191 3.417910 2.155944 14 H 4.817179 4.312394 3.051814 2.155699 3.042224 15 S 5.213036 4.362197 3.018617 2.703490 3.943055 16 O 6.551221 5.682449 4.293174 3.899819 5.094658 17 O 4.924229 3.743767 2.505432 2.973775 4.375691 18 H 4.794258 4.559596 3.418272 2.156752 2.621703 19 H 4.186109 2.922145 2.152549 3.141757 4.341860 6 7 8 9 10 6 C 0.000000 7 H 4.811194 0.000000 8 H 2.161013 4.734521 0.000000 9 H 3.402183 2.467516 2.477814 0.000000 10 C 4.306134 1.113991 4.637782 2.660989 0.000000 11 C 3.778903 3.942725 5.379100 4.677714 3.003188 12 H 2.151346 5.502338 4.301494 4.965865 4.716625 13 H 1.089205 5.879189 2.489000 4.300823 5.394795 14 H 4.299752 4.415114 5.888496 5.148211 3.350239 15 S 5.043318 3.369350 6.251897 4.964853 2.729604 16 O 6.303647 4.446671 7.608052 6.248214 3.773991 17 O 5.178600 2.016821 5.869099 4.033695 1.417611 18 H 3.999614 4.933092 5.858844 5.520743 4.061704 19 H 4.761482 1.809595 4.975698 2.959737 1.113404 11 12 13 14 15 11 C 0.000000 12 H 2.692311 0.000000 13 H 4.647747 2.478228 0.000000 14 H 1.109611 3.135645 5.125080 0.000000 15 S 1.799116 4.296173 6.002848 2.435964 0.000000 16 O 2.648920 5.268277 7.228990 2.780966 1.467054 17 O 2.693269 5.040320 6.247986 3.009970 1.717031 18 H 1.112155 2.384501 4.682048 1.731873 2.404721 19 H 3.527988 5.205627 5.821382 3.534952 3.463280 16 17 18 19 16 O 0.000000 17 O 2.483586 0.000000 18 H 3.038756 3.682903 0.000000 19 H 4.224325 1.998048 4.635872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177675 0.394478 -0.210983 2 6 0 2.084208 1.250979 -0.105038 3 6 0 0.792563 0.743520 0.112694 4 6 0 0.603081 -0.644987 0.196431 5 6 0 1.713494 -1.503893 0.104152 6 6 0 2.991915 -0.988028 -0.097083 7 1 0 -0.208844 2.589460 -0.420048 8 1 0 4.173648 0.798323 -0.384202 9 1 0 2.233737 2.327345 -0.188248 10 6 0 -0.316705 1.740295 0.292877 11 6 0 -0.746815 -1.230135 0.396264 12 1 0 1.574097 -2.579624 0.194298 13 1 0 3.846640 -1.659530 -0.167068 14 1 0 -0.996885 -1.320333 1.473559 15 16 0 -1.984856 -0.272920 -0.491323 16 8 0 -3.294789 -0.569757 0.098770 17 8 0 -1.651911 1.292538 0.130515 18 1 0 -0.788047 -2.286749 0.051655 19 1 0 -0.299535 2.142222 1.331063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3966883 0.6855546 0.5528269 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5759288071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 0.000142 -0.000592 Ang= -0.07 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) = -0.710902960647E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9979 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 0.000711094 0.000298582 -0.000567026 2 6 0.000799918 0.001125870 -0.000044053 3 6 -0.001174773 -0.000829069 -0.000452891 4 6 -0.001201549 0.000095146 0.001482967 5 6 0.000466111 -0.000413682 -0.001036250 6 6 0.000457036 -0.000708934 -0.000046878 7 1 -0.001169846 -0.000543054 0.000238398 8 1 0.000138974 0.000072436 0.000269414 9 1 0.000256011 0.000282276 0.000091432 10 6 0.001526381 0.000767297 0.000690227 11 6 0.005250220 -0.007797756 0.003788536 12 1 -0.000126929 -0.000315613 -0.000151781 13 1 0.000046674 -0.000086271 0.000025938 14 1 0.000462397 0.002311513 0.001914102 15 16 -0.008231621 0.007586416 -0.003039791 16 8 0.003643910 -0.001227590 -0.001370507 17 8 -0.001166543 -0.002114757 -0.002260653 18 1 -0.000978079 0.001030410 -0.000495030 19 1 0.000290612 0.000466781 0.000963847 ------------------------------------------------------------------- Cartesian Forces: Max 0.008231621 RMS 0.002271254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007590058 RMS 0.001085349 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.60D-03 DEPred=-2.17D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 1.4336D+00 8.4290D-01 Trust test= 1.20D+00 RLast= 2.81D-01 DXMaxT set to 8.52D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01040 0.01355 0.01547 0.01740 0.02053 Eigenvalues --- 0.02076 0.02089 0.02122 0.02124 0.02138 Eigenvalues --- 0.03597 0.04659 0.05865 0.07218 0.07266 Eigenvalues --- 0.08573 0.10789 0.12475 0.12608 0.13089 Eigenvalues --- 0.15994 0.16000 0.16000 0.16003 0.17353 Eigenvalues --- 0.20621 0.21999 0.22399 0.22745 0.24344 Eigenvalues --- 0.24641 0.27221 0.31557 0.32169 0.32520 Eigenvalues --- 0.33323 0.33625 0.34812 0.34898 0.34933 Eigenvalues --- 0.34962 0.36340 0.40337 0.41268 0.41832 Eigenvalues --- 0.44306 0.45805 0.46084 0.47338 0.50188 Eigenvalues --- 0.92616 RFO step: Lambda=-6.09138039D-04 EMin= 1.03972500D-02 Quartic linear search produced a step of 0.23278. Iteration 1 RMS(Cart)= 0.02150230 RMS(Int)= 0.00033534 Iteration 2 RMS(Cart)= 0.00039288 RMS(Int)= 0.00017568 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 0.00095 -0.00052 0.00287 0.00238 2.63480 R2 2.64481 0.00097 -0.00057 0.00298 0.00246 2.64727 R3 2.05716 0.00011 -0.00006 0.00032 0.00026 2.05742 R4 2.65456 0.00196 -0.00116 0.00668 0.00549 2.66005 R5 2.05958 0.00031 -0.00016 0.00109 0.00093 2.06051 R6 2.65294 0.00072 -0.00122 0.00407 0.00271 2.65565 R7 2.83868 0.00086 -0.00184 0.00627 0.00440 2.84308 R8 2.65858 0.00122 -0.00084 0.00494 0.00407 2.66265 R9 2.80581 -0.00001 -0.00432 0.00085 -0.00353 2.80228 R10 2.63274 0.00066 -0.00039 0.00208 0.00171 2.63445 R11 2.05690 0.00032 -0.00016 0.00123 0.00107 2.05797 R12 2.05830 0.00009 -0.00002 0.00029 0.00027 2.05857 R13 2.10514 -0.00068 0.00120 -0.00076 0.00045 2.10558 R14 2.67890 0.00140 0.00093 0.00351 0.00452 2.68342 R15 2.10403 0.00107 -0.00168 0.00281 0.00114 2.10517 R16 2.09686 0.00151 -0.01541 0.00400 -0.01141 2.08545 R17 3.39984 0.00759 0.01652 0.01834 0.03483 3.43467 R18 2.10167 -0.00076 -0.00113 -0.00246 -0.00359 2.09807 R19 2.77233 -0.00353 0.00043 -0.00340 -0.00296 2.76937 R20 3.24472 -0.00196 -0.00736 -0.00545 -0.01269 3.23203 A1 2.09091 0.00001 -0.00047 0.00069 0.00020 2.09111 A2 2.09691 -0.00003 0.00023 -0.00044 -0.00020 2.09671 A3 2.09536 0.00002 0.00024 -0.00024 0.00000 2.09536 A4 2.10766 -0.00012 0.00032 -0.00055 -0.00033 2.10733 A5 2.08717 -0.00014 -0.00007 -0.00135 -0.00137 2.08579 A6 2.08835 0.00026 -0.00025 0.00191 0.00171 2.09006 A7 2.08363 -0.00004 0.00056 -0.00014 0.00041 2.08404 A8 2.04640 0.00010 -0.00245 0.00276 0.00056 2.04697 A9 2.15253 -0.00007 0.00221 -0.00262 -0.00077 2.15176 A10 2.08678 -0.00013 -0.00079 -0.00033 -0.00115 2.08562 A11 2.11826 0.00002 0.00115 -0.00227 -0.00156 2.11670 A12 2.07809 0.00012 -0.00023 0.00276 0.00275 2.08084 A13 2.10329 0.00026 0.00077 0.00054 0.00121 2.10449 A14 2.09077 -0.00019 -0.00058 -0.00025 -0.00079 2.08998 A15 2.08912 -0.00006 -0.00015 -0.00030 -0.00042 2.08871 A16 2.09360 0.00003 -0.00029 0.00042 0.00011 2.09370 A17 2.09394 0.00003 0.00008 0.00004 0.00012 2.09406 A18 2.09565 -0.00006 0.00022 -0.00045 -0.00023 2.09542 A19 1.93644 0.00096 -0.00118 0.00389 0.00275 1.93919 A20 2.06258 0.00002 0.00139 -0.00256 -0.00148 2.06109 A21 1.91771 -0.00027 -0.00097 0.00565 0.00473 1.92244 A22 1.83244 -0.00142 -0.00030 -0.01158 -0.01183 1.82061 A23 1.89660 -0.00005 0.00073 0.00050 0.00121 1.89781 A24 1.80836 0.00071 0.00047 0.00373 0.00433 1.81269 A25 1.94722 -0.00045 0.01547 -0.00047 0.01458 1.96180 A26 1.92789 -0.00057 -0.00869 -0.00762 -0.01659 1.91129 A27 1.94596 0.00065 0.00477 0.00552 0.00969 1.95564 A28 1.94673 0.00033 -0.01081 -0.00081 -0.01140 1.93534 A29 1.78774 0.00102 0.00816 0.01446 0.02184 1.80958 A30 1.90403 -0.00087 -0.00716 -0.00973 -0.01675 1.88728 A31 1.88425 -0.00202 0.00343 -0.01395 -0.01052 1.87373 A32 1.74465 -0.00116 0.00255 -0.00341 -0.00111 1.74354 A33 1.78436 0.00115 0.00353 0.00643 0.00998 1.79434 A34 2.10841 0.00093 -0.00119 0.00430 0.00291 2.11132 D1 -0.00226 0.00001 0.00369 0.00152 0.00522 0.00296 D2 3.13515 0.00006 0.00315 0.00315 0.00633 3.14148 D3 3.13680 0.00008 0.00155 0.00457 0.00610 -3.14028 D4 -0.00897 0.00013 0.00101 0.00619 0.00721 -0.00176 D5 0.01461 -0.00015 -0.00283 -0.00585 -0.00870 0.00591 D6 -3.12830 -0.00004 -0.00133 -0.00279 -0.00413 -3.13243 D7 -3.12446 -0.00021 -0.00069 -0.00889 -0.00958 -3.13404 D8 0.01582 -0.00011 0.00081 -0.00583 -0.00502 0.01081 D9 -0.02285 0.00031 -0.00131 0.01281 0.01154 -0.01131 D10 3.08201 0.00022 0.00550 0.01266 0.01820 3.10021 D11 3.12293 0.00026 -0.00078 0.01119 0.01043 3.13336 D12 -0.05540 0.00017 0.00603 0.01105 0.01710 -0.03830 D13 0.03540 -0.00050 -0.00194 -0.02267 -0.02464 0.01076 D14 -3.11831 -0.00027 -0.01340 -0.00647 -0.01993 -3.13824 D15 -3.06710 -0.00041 -0.00900 -0.02263 -0.03176 -3.09886 D16 0.06237 -0.00018 -0.02046 -0.00644 -0.02705 0.03532 D17 0.71427 0.00025 -0.00198 -0.00767 -0.00964 0.70463 D18 2.83109 -0.00086 -0.00232 -0.02221 -0.02463 2.80647 D19 -1.38343 -0.00012 -0.00149 -0.01448 -0.01605 -1.39948 D20 -2.46564 0.00015 0.00505 -0.00775 -0.00267 -2.46831 D21 -0.34881 -0.00096 0.00470 -0.02230 -0.01765 -0.36646 D22 1.71985 -0.00022 0.00553 -0.01456 -0.00908 1.71077 D23 -0.02344 0.00037 0.00280 0.01856 0.02140 -0.00203 D24 3.11413 0.00027 0.00645 0.01400 0.02046 3.13459 D25 3.13000 0.00014 0.01403 0.00278 0.01682 -3.13637 D26 -0.01562 0.00005 0.01767 -0.00178 0.01588 0.00026 D27 -1.54231 0.00070 0.02527 0.02842 0.05414 -1.48817 D28 0.63358 0.00038 0.01646 0.02139 0.03761 0.67119 D29 2.75374 -0.00068 0.00446 0.00751 0.01155 2.76529 D30 1.58722 0.00093 0.01388 0.04451 0.05881 1.64603 D31 -2.52008 0.00061 0.00506 0.03748 0.04228 -2.47780 D32 -0.39992 -0.00045 -0.00693 0.02360 0.01622 -0.38370 D33 -0.00173 -0.00005 -0.00041 -0.00422 -0.00465 -0.00637 D34 3.14118 -0.00015 -0.00191 -0.00729 -0.00922 3.13197 D35 -3.13929 0.00005 -0.00405 0.00033 -0.00371 3.14018 D36 0.00361 -0.00005 -0.00555 -0.00273 -0.00828 -0.00466 D37 -0.16359 -0.00024 0.00589 0.02578 0.03165 -0.13194 D38 2.00564 -0.00014 0.00504 0.01955 0.02455 2.03019 D39 -2.28893 -0.00046 0.00592 0.01715 0.02306 -2.26588 D40 -2.79373 -0.00079 -0.01165 -0.01616 -0.02768 -2.82142 D41 -0.93587 -0.00055 -0.00596 -0.01439 -0.02020 -0.95607 D42 -0.61757 -0.00156 -0.00610 -0.02298 -0.02902 -0.64658 D43 1.24029 -0.00132 -0.00041 -0.02121 -0.02153 1.21876 D44 1.34465 -0.00065 -0.00659 -0.01159 -0.01834 1.32632 D45 -3.08067 -0.00041 -0.00090 -0.00982 -0.01085 -3.09153 D46 0.73924 0.00023 -0.00479 -0.00894 -0.01373 0.72551 D47 2.67662 -0.00194 0.00047 -0.02298 -0.02251 2.65411 Item Value Threshold Converged? Maximum Force 0.007590 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.089370 0.001800 NO RMS Displacement 0.021533 0.001200 NO Predicted change in Energy=-3.999235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270622 -0.030563 0.010271 2 6 0 -1.362996 0.822801 0.160234 3 6 0 -2.655286 0.306816 0.372803 4 6 0 -2.843366 -1.085047 0.420074 5 6 0 -1.734320 -1.940582 0.267114 6 6 0 -0.457478 -1.417733 0.067620 7 1 0 -3.662671 2.168502 -0.108516 8 1 0 0.724809 0.379288 -0.152500 9 1 0 -1.211860 1.901697 0.114851 10 6 0 -3.768308 1.297903 0.578797 11 6 0 -4.187072 -1.673441 0.637446 12 1 0 -1.874436 -3.019724 0.309606 13 1 0 0.395330 -2.086817 -0.040646 14 1 0 -4.444504 -1.750118 1.707831 15 16 0 -5.429835 -0.696486 -0.259542 16 8 0 -6.738108 -1.017546 0.317509 17 8 0 -5.103004 0.854995 0.381756 18 1 0 -4.246145 -2.722024 0.277382 19 1 0 -3.762489 1.668576 1.629311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394274 0.000000 3 C 2.435545 1.407636 0.000000 4 C 2.810496 2.428764 1.405309 0.000000 5 C 2.420032 2.790267 2.431080 1.409014 0.000000 6 C 1.400873 2.418374 2.810262 2.434619 1.394093 7 H 4.044255 2.677993 2.170798 3.396505 4.554581 8 H 1.088740 2.157183 3.421438 3.899230 3.406639 9 H 2.151859 1.090376 2.166486 3.416960 3.880626 10 C 3.784422 2.487256 1.504494 2.561086 3.836931 11 C 4.293132 3.799258 2.517504 1.482904 2.494896 12 H 3.405423 3.879288 3.417542 2.166565 1.089029 13 H 2.162005 3.405575 3.899574 3.421251 2.156735 14 H 4.822849 4.302401 3.035552 2.159694 3.075230 15 S 5.209004 4.361607 3.017382 2.702346 3.934714 16 O 6.549573 5.683611 4.292602 3.896676 5.088460 17 O 4.926879 3.746701 2.508367 2.978455 4.379090 18 H 4.808336 4.570782 3.422545 2.160519 2.630593 19 H 4.207315 2.937871 2.158494 3.144754 4.358333 6 7 8 9 10 6 C 0.000000 7 H 4.813042 0.000000 8 H 2.162300 4.738482 0.000000 9 H 3.404401 2.475389 2.477881 0.000000 10 C 4.312491 1.114227 4.644002 2.667440 0.000000 11 C 3.781530 3.948668 5.381849 4.680450 3.001281 12 H 2.152371 5.503662 4.303823 4.969640 4.722406 13 H 1.089346 5.880452 2.490530 4.302963 5.401474 14 H 4.324020 4.389300 5.892113 5.130626 3.319998 15 S 5.035034 3.369545 6.248871 4.968102 2.727833 16 O 6.298326 4.448675 7.607049 6.253197 3.774823 17 O 5.181206 2.010031 5.871554 4.038295 1.420003 18 H 4.012377 4.940304 5.874804 5.532820 4.059433 19 H 4.784065 1.811059 4.997295 2.975507 1.114007 11 12 13 14 15 11 C 0.000000 12 H 2.695968 0.000000 13 H 4.650710 2.478876 0.000000 14 H 1.103573 3.189386 5.156988 0.000000 15 S 1.817550 4.285116 5.992785 2.439584 0.000000 16 O 2.653364 5.259665 7.222018 2.780337 1.465485 17 O 2.701352 5.044037 6.250149 2.996450 1.710315 18 H 1.110253 2.390537 4.695521 1.740727 2.406702 19 H 3.511857 5.223649 5.846297 3.486943 3.455622 16 17 18 19 16 O 0.000000 17 O 2.486786 0.000000 18 H 3.019393 3.679697 0.000000 19 H 4.217865 2.003818 4.619415 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.178397 0.394137 -0.213001 2 6 0 2.086180 1.252541 -0.093823 3 6 0 0.792077 0.744147 0.125889 4 6 0 0.602090 -0.645607 0.211804 5 6 0 1.710994 -1.506284 0.089790 6 6 0 2.989582 -0.990639 -0.117137 7 1 0 -0.210320 2.592338 -0.414257 8 1 0 4.175234 0.798163 -0.381628 9 1 0 2.238845 2.329547 -0.169127 10 6 0 -0.320949 1.741839 0.297020 11 6 0 -0.743541 -1.226191 0.438087 12 1 0 1.569365 -2.583628 0.162276 13 1 0 3.842213 -1.663405 -0.201291 14 1 0 -1.007243 -1.271994 1.508711 15 16 0 -1.979950 -0.274007 -0.493645 16 8 0 -3.291912 -0.577127 0.084733 17 8 0 -1.655005 1.294832 0.104961 18 1 0 -0.801766 -2.284574 0.107786 19 1 0 -0.320764 2.142369 1.336533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3860014 0.6857990 0.5531555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4334875844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000709 0.000225 -0.000106 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) = -0.716394069481E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9979 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 -0.000888207 0.000111104 -0.000111558 2 6 -0.000502703 -0.000754283 -0.000008196 3 6 -0.000005799 -0.000053975 -0.000512916 4 6 0.001195380 0.000495361 0.001079959 5 6 0.000176228 0.000946552 -0.000618112 6 6 -0.000777965 0.000054689 0.000300001 7 1 -0.000396933 -0.000561092 0.000485756 8 1 -0.000069666 -0.000020702 0.000150433 9 1 -0.000087237 -0.000179525 0.000109722 10 6 0.001803263 -0.000261596 0.000779676 11 6 0.000816420 -0.003208328 -0.002637881 12 1 -0.000121664 0.000100129 0.000107857 13 1 -0.000107929 0.000051611 -0.000149516 14 1 0.000746110 0.001565758 0.003561912 15 16 -0.004325439 0.003157358 -0.000706152 16 8 0.002527466 -0.001025692 -0.001190100 17 8 0.000008297 -0.000752626 -0.001513730 18 1 -0.000226059 0.000458951 0.000554967 19 1 0.000236439 -0.000123695 0.000317877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325439 RMS 0.001233920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003171957 RMS 0.000712528 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -5.49D-04 DEPred=-4.00D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.4336D+00 4.8598D-01 Trust test= 1.37D+00 RLast= 1.62D-01 DXMaxT set to 8.52D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00715 0.01297 0.01507 0.01729 0.02067 Eigenvalues --- 0.02074 0.02089 0.02122 0.02124 0.02148 Eigenvalues --- 0.03257 0.04612 0.06320 0.07150 0.07224 Eigenvalues --- 0.08614 0.11376 0.12436 0.12666 0.13047 Eigenvalues --- 0.15992 0.16000 0.16000 0.16022 0.16621 Eigenvalues --- 0.21084 0.21999 0.22346 0.22684 0.24251 Eigenvalues --- 0.24647 0.28835 0.31698 0.32283 0.32597 Eigenvalues --- 0.33372 0.34203 0.34842 0.34904 0.34941 Eigenvalues --- 0.34992 0.35812 0.40332 0.41336 0.41555 Eigenvalues --- 0.44236 0.45747 0.46087 0.47111 0.52778 Eigenvalues --- 0.91566 RFO step: Lambda=-4.29859738D-04 EMin= 7.15166972D-03 Quartic linear search produced a step of 0.65162. Iteration 1 RMS(Cart)= 0.03172106 RMS(Int)= 0.00065755 Iteration 2 RMS(Cart)= 0.00079254 RMS(Int)= 0.00020207 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00020207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63480 -0.00102 0.00155 -0.00371 -0.00210 2.63270 R2 2.64727 -0.00051 0.00160 -0.00187 -0.00015 2.64712 R3 2.05742 -0.00009 0.00017 -0.00055 -0.00038 2.05704 R4 2.66005 -0.00147 0.00358 -0.00594 -0.00241 2.65763 R5 2.06051 -0.00019 0.00061 -0.00111 -0.00051 2.06001 R6 2.65565 -0.00126 0.00176 -0.00521 -0.00368 2.65197 R7 2.84308 -0.00146 0.00287 -0.00723 -0.00445 2.83863 R8 2.66265 -0.00110 0.00265 -0.00397 -0.00138 2.66128 R9 2.80228 -0.00007 -0.00230 -0.00300 -0.00534 2.79694 R10 2.63445 -0.00108 0.00111 -0.00365 -0.00248 2.63197 R11 2.05797 -0.00008 0.00070 -0.00053 0.00016 2.05813 R12 2.05857 -0.00010 0.00017 -0.00052 -0.00034 2.05822 R13 2.10558 -0.00078 0.00029 -0.00170 -0.00141 2.10418 R14 2.68342 0.00057 0.00294 0.00252 0.00550 2.68892 R15 2.10517 0.00026 0.00074 -0.00095 -0.00020 2.10496 R16 2.08545 0.00317 -0.00743 0.00528 -0.00215 2.08330 R17 3.43467 0.00257 0.02270 0.01100 0.03375 3.46842 R18 2.09807 -0.00060 -0.00234 -0.00286 -0.00520 2.09287 R19 2.76937 -0.00250 -0.00193 -0.00263 -0.00456 2.76481 R20 3.23203 -0.00069 -0.00827 -0.00360 -0.01175 3.22028 A1 2.09111 -0.00004 0.00013 0.00022 0.00034 2.09146 A2 2.09671 0.00001 -0.00013 -0.00017 -0.00031 2.09640 A3 2.09536 0.00003 0.00000 -0.00004 -0.00004 2.09532 A4 2.10733 -0.00006 -0.00022 -0.00088 -0.00127 2.10606 A5 2.08579 0.00011 -0.00089 0.00141 0.00060 2.08640 A6 2.09006 -0.00005 0.00111 -0.00053 0.00067 2.09072 A7 2.08404 0.00021 0.00027 0.00136 0.00164 2.08568 A8 2.04697 -0.00029 0.00037 0.00017 0.00110 2.04807 A9 2.15176 0.00007 -0.00050 -0.00154 -0.00264 2.14912 A10 2.08562 0.00005 -0.00075 0.00056 -0.00020 2.08542 A11 2.11670 -0.00001 -0.00102 -0.00371 -0.00528 2.11142 A12 2.08084 -0.00005 0.00179 0.00315 0.00549 2.08633 A13 2.10449 -0.00004 0.00079 -0.00090 -0.00031 2.10418 A14 2.08998 -0.00013 -0.00052 -0.00078 -0.00120 2.08878 A15 2.08871 0.00017 -0.00027 0.00168 0.00151 2.09021 A16 2.09370 -0.00012 0.00007 -0.00029 -0.00023 2.09348 A17 2.09406 0.00007 0.00008 0.00010 0.00018 2.09423 A18 2.09542 0.00005 -0.00015 0.00020 0.00005 2.09547 A19 1.93919 0.00032 0.00179 -0.00057 0.00133 1.94052 A20 2.06109 0.00006 -0.00097 -0.00116 -0.00290 2.05819 A21 1.92244 -0.00034 0.00308 0.00024 0.00350 1.92594 A22 1.82061 -0.00057 -0.00771 -0.00351 -0.01097 1.80964 A23 1.89781 0.00007 0.00079 0.00164 0.00238 1.90019 A24 1.81269 0.00047 0.00282 0.00368 0.00671 1.81940 A25 1.96180 -0.00132 0.00950 -0.00759 0.00159 1.96339 A26 1.91129 0.00012 -0.01081 -0.00548 -0.01684 1.89445 A27 1.95564 0.00016 0.00631 0.00540 0.01153 1.96718 A28 1.93534 0.00077 -0.00743 -0.00309 -0.01053 1.92481 A29 1.80958 0.00056 0.01423 0.00997 0.02388 1.83346 A30 1.88728 -0.00023 -0.01091 0.00186 -0.00875 1.87853 A31 1.87373 -0.00110 -0.00686 -0.00392 -0.01066 1.86306 A32 1.74354 -0.00139 -0.00072 -0.00363 -0.00485 1.73869 A33 1.79434 0.00113 0.00650 0.00985 0.01650 1.81084 A34 2.11132 0.00066 0.00190 0.00436 0.00555 2.11687 D1 0.00296 -0.00007 0.00340 -0.00117 0.00226 0.00521 D2 3.14148 -0.00008 0.00412 -0.00083 0.00334 -3.13837 D3 -3.14028 0.00002 0.00398 0.00088 0.00486 -3.13541 D4 -0.00176 0.00000 0.00470 0.00123 0.00595 0.00418 D5 0.00591 -0.00002 -0.00567 -0.00223 -0.00791 -0.00200 D6 -3.13243 -0.00004 -0.00269 -0.00445 -0.00716 -3.13959 D7 -3.13404 -0.00010 -0.00624 -0.00428 -0.01052 3.13863 D8 0.01081 -0.00012 -0.00327 -0.00651 -0.00977 0.00104 D9 -0.01131 0.00013 0.00752 0.00554 0.01307 0.00176 D10 3.10021 -0.00007 0.01186 0.00503 0.01697 3.11718 D11 3.13336 0.00014 0.00680 0.00519 0.01199 -3.13783 D12 -0.03830 -0.00006 0.01114 0.00468 0.01589 -0.02241 D13 0.01076 -0.00011 -0.01606 -0.00648 -0.02257 -0.01181 D14 -3.13824 -0.00005 -0.01299 -0.00707 -0.02007 3.12487 D15 -3.09886 0.00011 -0.02070 -0.00597 -0.02678 -3.12564 D16 0.03532 0.00016 -0.01763 -0.00656 -0.02428 0.01104 D17 0.70463 0.00000 -0.00628 -0.02820 -0.03440 0.67023 D18 2.80647 -0.00047 -0.01605 -0.03435 -0.05039 2.75608 D19 -1.39948 -0.00007 -0.01046 -0.03005 -0.04061 -1.44009 D20 -2.46831 -0.00020 -0.00174 -0.02867 -0.03026 -2.49856 D21 -0.36646 -0.00068 -0.01150 -0.03482 -0.04625 -0.41271 D22 1.71077 -0.00028 -0.00591 -0.03053 -0.03647 1.67430 D23 -0.00203 0.00002 0.01395 0.00318 0.01715 0.01512 D24 3.13459 0.00001 0.01334 0.00312 0.01647 -3.13212 D25 -3.13637 -0.00003 0.01096 0.00378 0.01474 -3.12163 D26 0.00026 -0.00004 0.01035 0.00373 0.01406 0.01432 D27 -1.48817 0.00030 0.03528 0.03906 0.07449 -1.41368 D28 0.67119 0.00045 0.02451 0.02573 0.05004 0.72122 D29 2.76529 0.00035 0.00753 0.02786 0.03508 2.80037 D30 1.64603 0.00035 0.03832 0.03847 0.07697 1.72300 D31 -2.47780 0.00051 0.02755 0.02514 0.05251 -2.42529 D32 -0.38370 0.00040 0.01057 0.02727 0.03756 -0.34614 D33 -0.00637 0.00004 -0.00303 0.00122 -0.00183 -0.00820 D34 3.13197 0.00006 -0.00601 0.00345 -0.00257 3.12939 D35 3.14018 0.00006 -0.00242 0.00128 -0.00114 3.13904 D36 -0.00466 0.00007 -0.00539 0.00351 -0.00189 -0.00655 D37 -0.13194 -0.00003 0.02062 0.04754 0.06818 -0.06376 D38 2.03019 -0.00004 0.01600 0.04317 0.05920 2.08939 D39 -2.26588 0.00001 0.01502 0.04507 0.06018 -2.20570 D40 -2.82142 -0.00049 -0.01804 -0.01777 -0.03567 -2.85709 D41 -0.95607 -0.00010 -0.01316 -0.00956 -0.02258 -0.97866 D42 -0.64658 -0.00156 -0.01891 -0.03349 -0.05232 -0.69890 D43 1.21876 -0.00117 -0.01403 -0.02527 -0.03923 1.17953 D44 1.32632 -0.00062 -0.01195 -0.02220 -0.03424 1.29208 D45 -3.09153 -0.00023 -0.00707 -0.01399 -0.02115 -3.11267 D46 0.72551 -0.00008 -0.00895 -0.02746 -0.03641 0.68910 D47 2.65411 -0.00137 -0.01467 -0.03007 -0.04481 2.60930 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.141054 0.001800 NO RMS Displacement 0.031824 0.001200 NO Predicted change in Energy=-3.060858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272948 -0.030796 0.005831 2 6 0 -1.362773 0.821262 0.170712 3 6 0 -2.652779 0.303042 0.383262 4 6 0 -2.839874 -1.086966 0.431236 5 6 0 -1.735160 -1.941698 0.251492 6 6 0 -0.461017 -1.418347 0.045338 7 1 0 -3.646809 2.174322 -0.080733 8 1 0 0.722554 0.380117 -0.152427 9 1 0 -1.211499 1.900269 0.136110 10 6 0 -3.768122 1.289076 0.583694 11 6 0 -4.179598 -1.667336 0.674016 12 1 0 -1.878284 -3.021011 0.279278 13 1 0 0.389461 -2.086856 -0.081397 14 1 0 -4.448288 -1.675475 1.743174 15 16 0 -5.414598 -0.706298 -0.285106 16 8 0 -6.727942 -1.035951 0.269002 17 8 0 -5.097571 0.853189 0.324359 18 1 0 -4.252667 -2.724190 0.351091 19 1 0 -3.794446 1.634142 1.642470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393165 0.000000 3 C 2.432590 1.406358 0.000000 4 C 2.808127 2.427145 1.403363 0.000000 5 C 2.418669 2.789112 2.428630 1.408286 0.000000 6 C 1.400795 2.417588 2.807346 2.432631 1.392780 7 H 4.031499 2.666612 2.169120 3.398420 4.550429 8 H 1.088540 2.155833 3.418446 3.896651 3.405045 9 H 2.151014 1.090109 2.165527 3.415008 3.879206 10 C 3.780506 2.484976 1.502141 2.555477 3.831605 11 C 4.287966 3.792220 2.509602 1.480078 2.495812 12 H 3.404888 3.878221 3.414671 2.165243 1.089115 13 H 2.161892 3.404561 3.896503 3.419236 2.155434 14 H 4.812151 4.269278 2.997957 2.157433 3.107581 15 S 5.193988 4.354135 3.015481 2.699491 3.918216 16 O 6.538084 5.678374 4.291027 3.891785 5.074304 17 O 4.915270 3.738094 2.506620 2.978728 4.372930 18 H 4.817856 4.577581 3.424151 2.164003 2.638192 19 H 4.225111 2.956329 2.158898 3.127735 4.354552 6 7 8 9 10 6 C 0.000000 7 H 4.803378 0.000000 8 H 2.162041 4.723944 0.000000 9 H 3.403626 2.460257 2.476827 0.000000 10 C 4.307773 1.113482 4.640501 2.666498 0.000000 11 C 3.779561 3.951183 5.376445 4.671912 2.986276 12 H 2.152186 5.499889 4.303301 4.968309 4.716037 13 H 1.089164 5.869337 2.490372 4.302040 5.396736 14 H 4.341324 4.334737 5.878467 5.083838 3.255085 15 S 5.015394 3.385974 6.233982 4.963633 2.728959 16 O 6.282564 4.463356 7.595574 6.250615 3.776945 17 O 5.170626 2.003548 5.858752 4.029066 1.422916 18 H 4.021856 4.954690 5.885837 5.539001 4.049097 19 H 4.793775 1.811910 5.019714 3.001926 1.113899 11 12 13 14 15 11 C 0.000000 12 H 2.698945 0.000000 13 H 4.650047 2.478991 0.000000 14 H 1.102434 3.249367 5.186724 0.000000 15 S 1.835411 4.264029 5.969467 2.446830 0.000000 16 O 2.656452 5.240206 7.203097 2.789084 1.463072 17 O 2.705177 5.037387 6.238271 2.971321 1.704099 18 H 1.107501 2.393942 4.705591 1.753843 2.413859 19 H 3.462081 5.215403 5.858552 3.375088 3.437747 16 17 18 19 16 O 0.000000 17 O 2.496001 0.000000 18 H 2.997311 3.675897 0.000000 19 H 4.197763 2.011328 4.568664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.171695 0.390039 -0.222727 2 6 0 2.084731 1.250372 -0.084000 3 6 0 0.792768 0.743136 0.142680 4 6 0 0.600783 -0.644191 0.231534 5 6 0 1.702637 -1.507687 0.078042 6 6 0 2.978752 -0.995078 -0.142410 7 1 0 -0.194379 2.603331 -0.377219 8 1 0 4.168742 0.792642 -0.392217 9 1 0 2.239799 2.327354 -0.150331 10 6 0 -0.319272 1.738524 0.312964 11 6 0 -0.741139 -1.212484 0.490225 12 1 0 1.555724 -2.585205 0.137576 13 1 0 3.826982 -1.669986 -0.248629 14 1 0 -1.010643 -1.188104 1.558931 15 16 0 -1.972067 -0.275919 -0.497901 16 8 0 -3.286962 -0.584501 0.064600 17 8 0 -1.650045 1.299782 0.065500 18 1 0 -0.817661 -2.278156 0.198597 19 1 0 -0.345171 2.114806 1.361063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780166 0.6881777 0.5556719 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6112657932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001188 0.000197 0.000411 Ang= 0.15 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) = -0.720839911004E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9979 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 0.000227256 0.000036248 0.000093973 2 6 0.000147900 0.000126656 -0.000390301 3 6 -0.000041640 0.001134993 -0.000502826 4 6 0.001252995 -0.000976620 0.000734298 5 6 -0.000195719 -0.000327442 -0.000249538 6 6 0.000158835 -0.000031129 0.000065724 7 1 -0.000260976 0.000036829 0.000450962 8 1 0.000091838 -0.000020790 -0.000068963 9 1 -0.000045571 0.000028980 0.000001705 10 6 -0.000375657 -0.000027734 0.001606362 11 6 -0.003528739 0.000496114 -0.006045613 12 1 -0.000021643 0.000026038 0.000284202 13 1 0.000060300 0.000005801 -0.000173779 14 1 0.000646139 0.000627037 0.003106959 15 16 -0.000145515 -0.000896854 0.001633050 16 8 0.001004694 -0.000734154 -0.000721048 17 8 0.000868044 0.000855992 -0.001352578 18 1 0.000137478 -0.000046756 0.001441056 19 1 0.000019978 -0.000313209 0.000086357 ------------------------------------------------------------------- Cartesian Forces: Max 0.006045613 RMS 0.001177382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002851070 RMS 0.000516001 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.45D-04 DEPred=-3.06D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 1.4336D+00 7.3307D-01 Trust test= 1.45D+00 RLast= 2.44D-01 DXMaxT set to 8.52D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.01420 0.01502 0.01777 0.02071 Eigenvalues --- 0.02085 0.02089 0.02122 0.02126 0.02165 Eigenvalues --- 0.03170 0.04553 0.06831 0.07183 0.07643 Eigenvalues --- 0.08798 0.11632 0.12309 0.12633 0.12999 Eigenvalues --- 0.15988 0.15999 0.16000 0.16022 0.16587 Eigenvalues --- 0.21700 0.22003 0.22147 0.22691 0.24195 Eigenvalues --- 0.24686 0.31192 0.31683 0.32331 0.32762 Eigenvalues --- 0.33304 0.33901 0.34839 0.34904 0.34955 Eigenvalues --- 0.34992 0.37682 0.40286 0.41395 0.41979 Eigenvalues --- 0.44578 0.45811 0.46106 0.49204 0.53268 Eigenvalues --- 0.91207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.18158043D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78555 -0.78555 Iteration 1 RMS(Cart)= 0.05233611 RMS(Int)= 0.00190341 Iteration 2 RMS(Cart)= 0.00226524 RMS(Int)= 0.00061842 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00061841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63270 0.00036 -0.00165 0.00317 0.00166 2.63436 R2 2.64712 0.00029 -0.00012 0.00281 0.00299 2.65011 R3 2.05704 0.00009 -0.00030 0.00061 0.00031 2.05735 R4 2.65763 0.00034 -0.00190 0.00440 0.00235 2.65998 R5 2.06001 0.00002 -0.00040 0.00070 0.00031 2.06031 R6 2.65197 0.00088 -0.00289 0.00336 -0.00011 2.65186 R7 2.83863 0.00018 -0.00349 0.00331 -0.00056 2.83808 R8 2.66128 0.00009 -0.00108 0.00236 0.00114 2.66242 R9 2.79694 0.00112 -0.00420 0.00096 -0.00316 2.79378 R10 2.63197 0.00037 -0.00195 0.00280 0.00102 2.63299 R11 2.05813 -0.00002 0.00013 0.00049 0.00062 2.05875 R12 2.05822 0.00006 -0.00027 0.00051 0.00024 2.05846 R13 2.10418 -0.00027 -0.00111 -0.00066 -0.00177 2.10241 R14 2.68892 -0.00023 0.00432 0.00232 0.00647 2.69539 R15 2.10496 -0.00002 -0.00016 0.00029 0.00013 2.10509 R16 2.08330 0.00285 -0.00169 0.00430 0.00261 2.08590 R17 3.46842 -0.00175 0.02651 0.00960 0.03650 3.50493 R18 2.09287 -0.00038 -0.00408 -0.00369 -0.00778 2.08510 R19 2.76481 -0.00101 -0.00358 -0.00284 -0.00642 2.75838 R20 3.22028 0.00065 -0.00923 -0.00201 -0.01103 3.20925 A1 2.09146 0.00006 0.00027 0.00061 0.00090 2.09235 A2 2.09640 0.00003 -0.00024 0.00025 0.00000 2.09640 A3 2.09532 -0.00009 -0.00003 -0.00086 -0.00090 2.09443 A4 2.10606 -0.00005 -0.00100 -0.00125 -0.00269 2.10337 A5 2.08640 0.00008 0.00047 0.00024 0.00094 2.08734 A6 2.09072 -0.00002 0.00052 0.00101 0.00175 2.09248 A7 2.08568 -0.00011 0.00129 -0.00014 0.00146 2.08714 A8 2.04807 0.00058 0.00086 0.00720 0.00971 2.05778 A9 2.14912 -0.00047 -0.00208 -0.00710 -0.01113 2.13799 A10 2.08542 0.00009 -0.00016 0.00113 0.00108 2.08650 A11 2.11142 -0.00032 -0.00415 -0.00788 -0.01353 2.09790 A12 2.08633 0.00023 0.00431 0.00675 0.01246 2.09878 A13 2.10418 -0.00010 -0.00024 -0.00119 -0.00182 2.10236 A14 2.08878 -0.00002 -0.00094 -0.00011 -0.00086 2.08792 A15 2.09021 0.00012 0.00118 0.00129 0.00267 2.09288 A16 2.09348 0.00011 -0.00018 0.00081 0.00068 2.09416 A17 2.09423 -0.00012 0.00014 -0.00094 -0.00083 2.09341 A18 2.09547 0.00001 0.00004 0.00013 0.00015 2.09561 A19 1.94052 0.00021 0.00104 0.00286 0.00429 1.94481 A20 2.05819 -0.00019 -0.00228 -0.00405 -0.00909 2.04911 A21 1.92594 0.00005 0.00275 0.00419 0.00761 1.93355 A22 1.80964 -0.00021 -0.00862 -0.01021 -0.01776 1.79189 A23 1.90019 -0.00006 0.00187 0.00067 0.00238 1.90257 A24 1.81940 0.00019 0.00527 0.00627 0.01215 1.83156 A25 1.96339 -0.00122 0.00125 -0.00744 -0.00661 1.95678 A26 1.89445 0.00058 -0.01323 -0.00668 -0.02119 1.87325 A27 1.96718 -0.00018 0.00906 0.00678 0.01607 1.98325 A28 1.92481 0.00070 -0.00827 -0.00224 -0.01080 1.91401 A29 1.83346 -0.00008 0.01876 0.00615 0.02466 1.85812 A30 1.87853 0.00027 -0.00687 0.00420 -0.00190 1.87663 A31 1.86306 -0.00039 -0.00838 -0.00583 -0.01382 1.84925 A32 1.73869 -0.00051 -0.00381 -0.00189 -0.00733 1.73136 A33 1.81084 0.00057 0.01296 0.01040 0.02378 1.83462 A34 2.11687 0.00073 0.00436 0.00610 0.00754 2.12442 D1 0.00521 -0.00006 0.00177 0.00075 0.00259 0.00781 D2 -3.13837 -0.00011 0.00262 0.00048 0.00315 -3.13522 D3 -3.13541 -0.00003 0.00382 -0.00010 0.00376 -3.13166 D4 0.00418 -0.00008 0.00467 -0.00037 0.00431 0.00850 D5 -0.00200 0.00005 -0.00621 -0.00335 -0.00954 -0.01154 D6 -3.13959 -0.00001 -0.00563 -0.00365 -0.00932 3.13428 D7 3.13863 0.00002 -0.00826 -0.00249 -0.01070 3.12793 D8 0.00104 -0.00004 -0.00767 -0.00280 -0.01047 -0.00944 D9 0.00176 -0.00007 0.01027 0.00283 0.01302 0.01478 D10 3.11718 -0.00025 0.01333 0.00100 0.01446 3.13164 D11 -3.13783 -0.00001 0.00942 0.00311 0.01246 -3.12538 D12 -0.02241 -0.00019 0.01248 0.00128 0.01390 -0.00852 D13 -0.01181 0.00020 -0.01773 -0.00382 -0.02155 -0.03335 D14 3.12487 0.00020 -0.01577 -0.00312 -0.01873 3.10614 D15 -3.12564 0.00037 -0.02104 -0.00211 -0.02340 3.13415 D16 0.01104 0.00037 -0.01907 -0.00141 -0.02058 -0.00954 D17 0.67023 0.00001 -0.02702 -0.04660 -0.07322 0.59702 D18 2.75608 -0.00024 -0.03958 -0.06109 -0.10028 2.65580 D19 -1.44009 -0.00009 -0.03190 -0.05217 -0.08433 -1.52442 D20 -2.49856 -0.00016 -0.02377 -0.04838 -0.07151 -2.57008 D21 -0.41271 -0.00041 -0.03633 -0.06287 -0.09858 -0.51129 D22 1.67430 -0.00027 -0.02865 -0.05394 -0.08263 1.59167 D23 0.01512 -0.00020 0.01347 0.00125 0.01475 0.02987 D24 -3.13212 -0.00017 0.01294 0.00036 0.01335 -3.11877 D25 -3.12163 -0.00020 0.01158 0.00061 0.01201 -3.10962 D26 0.01432 -0.00017 0.01104 -0.00028 0.01061 0.02492 D27 -1.41368 -0.00015 0.05851 0.04659 0.10503 -1.30865 D28 0.72122 0.00034 0.03931 0.03416 0.07299 0.79421 D29 2.80037 0.00094 0.02756 0.03914 0.06621 2.86658 D30 1.72300 -0.00015 0.06046 0.04727 0.10783 1.83083 D31 -2.42529 0.00033 0.04125 0.03484 0.07579 -2.34949 D32 -0.34614 0.00094 0.02951 0.03982 0.06902 -0.27712 D33 -0.00820 0.00008 -0.00144 0.00235 0.00085 -0.00735 D34 3.12939 0.00014 -0.00202 0.00265 0.00062 3.13001 D35 3.13904 0.00005 -0.00090 0.00324 0.00227 3.14131 D36 -0.00655 0.00011 -0.00148 0.00354 0.00204 -0.00451 D37 -0.06376 0.00060 0.05356 0.08306 0.13665 0.07289 D38 2.08939 0.00059 0.04650 0.07606 0.12276 2.21215 D39 -2.20570 0.00051 0.04727 0.07523 0.12299 -2.08271 D40 -2.85709 -0.00038 -0.02802 -0.02246 -0.05025 -2.90734 D41 -0.97866 -0.00005 -0.01774 -0.01353 -0.03105 -1.00970 D42 -0.69890 -0.00106 -0.04110 -0.03766 -0.07868 -0.77758 D43 1.17953 -0.00074 -0.03082 -0.02873 -0.05948 1.12006 D44 1.29208 -0.00066 -0.02690 -0.02924 -0.05613 1.23595 D45 -3.11267 -0.00033 -0.01661 -0.02031 -0.03693 3.13359 D46 0.68910 -0.00017 -0.02860 -0.04666 -0.07535 0.61375 D47 2.60930 -0.00060 -0.03520 -0.05067 -0.08615 2.52315 Item Value Threshold Converged? Maximum Force 0.002851 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.228793 0.001800 NO RMS Displacement 0.052667 0.001200 NO Predicted change in Energy=-3.248086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272566 -0.032242 -0.009066 2 6 0 -1.358908 0.821507 0.176213 3 6 0 -2.647898 0.300581 0.396392 4 6 0 -2.834124 -1.089401 0.446784 5 6 0 -1.735349 -1.945704 0.236043 6 6 0 -0.463664 -1.421342 0.014233 7 1 0 -3.630596 2.194458 -0.005778 8 1 0 0.723153 0.377670 -0.169661 9 1 0 -1.205997 1.900713 0.151250 10 6 0 -3.773464 1.273448 0.601746 11 6 0 -4.173875 -1.650747 0.721820 12 1 0 -1.882500 -3.025021 0.253639 13 1 0 0.383342 -2.089316 -0.137240 14 1 0 -4.454546 -1.554403 1.784997 15 16 0 -5.387830 -0.724098 -0.330629 16 8 0 -6.709354 -1.062407 0.188766 17 8 0 -5.083053 0.851058 0.226231 18 1 0 -4.265137 -2.721150 0.470093 19 1 0 -3.859996 1.556891 1.675567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394043 0.000000 3 C 2.432564 1.407600 0.000000 4 C 2.808374 2.429206 1.403306 0.000000 5 C 2.420981 2.793339 2.429866 1.408891 0.000000 6 C 1.402377 2.420346 2.807480 2.432358 1.393319 7 H 4.029214 2.660578 2.171222 3.409238 4.559756 8 H 1.088704 2.156757 3.419115 3.896989 3.406890 9 H 2.152512 1.090271 2.167855 3.417443 3.883597 10 C 3.786054 2.493073 1.501846 2.547435 3.827609 11 C 4.286486 3.785996 2.498437 1.478407 2.503874 12 H 3.408465 3.882773 3.415529 2.165530 1.089444 13 H 2.162915 3.406844 3.896766 3.419504 2.156112 14 H 4.798395 4.220914 2.938225 2.152396 3.153792 15 S 5.171846 4.344882 3.014259 2.694296 3.892821 16 O 6.521704 5.672439 4.289087 3.883904 5.052046 17 O 4.896567 3.724598 2.502391 2.978541 4.362235 18 H 4.837400 4.591618 3.428083 2.170471 2.656298 19 H 4.270010 3.007373 2.164206 3.092763 4.342179 6 7 8 9 10 6 C 0.000000 7 H 4.806648 0.000000 8 H 2.163053 4.720456 0.000000 9 H 3.406741 2.447371 2.478763 0.000000 10 C 4.308346 1.112545 4.649415 2.681100 0.000000 11 C 3.784041 3.950968 5.374951 4.663337 2.953923 12 H 2.154576 5.510544 4.306614 4.973027 4.708902 13 H 1.089290 5.871942 2.490491 4.304598 5.397530 14 H 4.368117 4.235531 5.861925 5.015977 3.140174 15 S 4.985228 3.422187 6.211596 4.960803 2.732341 16 O 6.258430 4.485952 7.579212 6.250474 3.774416 17 O 5.152427 1.992030 5.838909 4.017333 1.426341 18 H 4.043328 4.979186 5.907200 5.551722 4.026895 19 H 4.813000 1.812743 5.079437 3.079848 1.113965 11 12 13 14 15 11 C 0.000000 12 H 2.712604 0.000000 13 H 4.658171 2.482413 0.000000 14 H 1.103813 3.335145 5.233191 0.000000 15 S 1.854728 4.233551 5.933604 2.456888 0.000000 16 O 2.656868 5.211006 7.174062 2.806096 1.459674 17 O 2.707626 5.026756 6.217668 2.934453 1.698263 18 H 1.103385 2.411669 4.730373 1.768091 2.426894 19 H 3.361115 5.189054 5.881073 3.169482 3.400295 16 17 18 19 16 O 0.000000 17 O 2.511495 0.000000 18 H 2.967284 3.672755 0.000000 19 H 4.146100 2.023523 4.463064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.163685 0.383077 -0.244525 2 6 0 2.084648 1.249789 -0.077659 3 6 0 0.793833 0.745020 0.167987 4 6 0 0.598489 -0.641399 0.262603 5 6 0 1.689747 -1.511535 0.070275 6 6 0 2.963270 -1.003261 -0.176979 7 1 0 -0.178908 2.632517 -0.285149 8 1 0 4.160938 0.780797 -0.425030 9 1 0 2.244746 2.326606 -0.137026 10 6 0 -0.323459 1.731686 0.351534 11 6 0 -0.742945 -1.184519 0.564701 12 1 0 1.535353 -2.588731 0.122241 13 1 0 3.804512 -1.681556 -0.314021 14 1 0 -1.014870 -1.053499 1.626441 15 16 0 -1.958487 -0.282155 -0.506846 16 8 0 -3.278313 -0.594954 0.032472 17 8 0 -1.638720 1.307206 -0.001103 18 1 0 -0.843437 -2.261494 0.346791 19 1 0 -0.399893 2.048667 1.416710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3595611 0.6911990 0.5595282 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7309448121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002152 0.000482 0.000562 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) = -0.726030119821E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9979 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 -0.000640916 -0.000542512 0.000425984 2 6 -0.000538357 -0.001109118 -0.000473912 3 6 0.001616237 0.002531079 -0.000564487 4 6 0.002191570 -0.001881720 0.000093139 5 6 -0.000451220 0.000258713 0.000080088 6 6 -0.000440532 0.000891186 0.000109525 7 1 0.000173896 0.000654474 0.000552869 8 1 -0.000109815 -0.000085678 -0.000196450 9 1 -0.000221947 -0.000260666 -0.000090698 10 6 -0.001565349 -0.000409662 0.002263358 11 6 -0.005941360 0.004466355 -0.008480515 12 1 0.000136466 0.000311628 0.000349987 13 1 -0.000042532 0.000095707 -0.000080507 14 1 0.000282638 -0.000659278 0.001627919 15 16 0.004339569 -0.004476216 0.004930728 16 8 -0.001218220 -0.000469699 -0.000170783 17 8 0.001839335 0.002054247 -0.001862532 18 1 0.000435245 -0.000552099 0.002026587 19 1 0.000155292 -0.000816742 -0.000540302 ------------------------------------------------------------------- Cartesian Forces: Max 0.008480515 RMS 0.002062383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006139687 RMS 0.000828734 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.19D-04 DEPred=-3.25D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 1.4336D+00 1.2571D+00 Trust test= 1.60D+00 RLast= 4.19D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.01465 0.01506 0.01809 0.02069 Eigenvalues --- 0.02088 0.02092 0.02124 0.02126 0.02159 Eigenvalues --- 0.03423 0.04558 0.06984 0.07147 0.07865 Eigenvalues --- 0.08571 0.11303 0.12494 0.12673 0.12935 Eigenvalues --- 0.15988 0.16000 0.16003 0.16020 0.17277 Eigenvalues --- 0.21667 0.21966 0.22020 0.22709 0.24185 Eigenvalues --- 0.24646 0.30940 0.31663 0.32401 0.32691 Eigenvalues --- 0.33289 0.33508 0.34836 0.34904 0.34951 Eigenvalues --- 0.35005 0.37254 0.40172 0.41405 0.42574 Eigenvalues --- 0.44694 0.45884 0.46104 0.51593 0.59130 Eigenvalues --- 0.92890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.50729022D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.74374 -0.36785 -0.37589 Iteration 1 RMS(Cart)= 0.10313532 RMS(Int)= 0.01848016 Iteration 2 RMS(Cart)= 0.01840353 RMS(Int)= 0.00330028 Iteration 3 RMS(Cart)= 0.00039539 RMS(Int)= 0.00328267 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00328267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 -0.00072 0.00045 0.00009 0.00116 2.63552 R2 2.65011 -0.00098 0.00217 0.00017 0.00375 2.65386 R3 2.05735 -0.00010 0.00009 -0.00013 -0.00005 2.05731 R4 2.65998 -0.00158 0.00084 -0.00201 -0.00196 2.65801 R5 2.06031 -0.00029 0.00004 -0.00054 -0.00050 2.05981 R6 2.65186 0.00109 -0.00146 0.00193 -0.00237 2.64950 R7 2.83808 -0.00004 -0.00209 -0.00015 -0.00427 2.83381 R8 2.66242 -0.00115 0.00033 -0.00226 -0.00253 2.65988 R9 2.79378 0.00105 -0.00436 -0.00067 -0.00439 2.78939 R10 2.63299 -0.00057 -0.00017 -0.00022 0.00041 2.63340 R11 2.05875 -0.00032 0.00052 -0.00050 0.00002 2.05877 R12 2.05846 -0.00008 0.00005 -0.00009 -0.00005 2.05841 R13 2.10241 0.00026 -0.00185 -0.00086 -0.00271 2.09970 R14 2.69539 -0.00091 0.00688 0.00438 0.00980 2.70520 R15 2.10509 -0.00074 0.00002 -0.00148 -0.00146 2.10363 R16 2.08590 0.00144 0.00113 0.00545 0.00658 2.09248 R17 3.50493 -0.00614 0.03984 0.01702 0.05931 3.56424 R18 2.08510 0.00004 -0.00774 -0.00618 -0.01392 2.07118 R19 2.75838 0.00115 -0.00649 -0.00431 -0.01080 2.74758 R20 3.20925 0.00155 -0.01262 -0.00336 -0.01506 3.19419 A1 2.09235 0.00021 0.00080 0.00178 0.00271 2.09507 A2 2.09640 -0.00005 -0.00012 -0.00029 -0.00048 2.09592 A3 2.09443 -0.00016 -0.00068 -0.00148 -0.00223 2.09219 A4 2.10337 0.00007 -0.00248 -0.00324 -0.00782 2.09555 A5 2.08734 0.00013 0.00093 0.00205 0.00403 2.09137 A6 2.09248 -0.00020 0.00156 0.00118 0.00379 2.09627 A7 2.08714 -0.00026 0.00171 0.00091 0.00458 2.09173 A8 2.05778 0.00071 0.00763 0.01632 0.03217 2.08995 A9 2.13799 -0.00045 -0.00927 -0.01725 -0.03668 2.10130 A10 2.08650 0.00008 0.00073 0.00259 0.00398 2.09048 A11 2.09790 -0.00023 -0.01204 -0.01814 -0.03753 2.06037 A12 2.09878 0.00016 0.01133 0.01556 0.03354 2.13232 A13 2.10236 -0.00028 -0.00147 -0.00385 -0.00703 2.09533 A14 2.08792 0.00017 -0.00109 0.00095 0.00071 2.08863 A15 2.09288 0.00011 0.00255 0.00289 0.00630 2.09919 A16 2.09416 0.00020 0.00042 0.00170 0.00247 2.09662 A17 2.09341 -0.00016 -0.00055 -0.00144 -0.00216 2.09125 A18 2.09561 -0.00004 0.00013 -0.00025 -0.00030 2.09531 A19 1.94481 -0.00009 0.00369 0.00589 0.01191 1.95672 A20 2.04911 -0.00055 -0.00785 -0.01578 -0.03795 2.01115 A21 1.93355 0.00011 0.00697 0.00577 0.01598 1.94953 A22 1.79189 0.00044 -0.01733 -0.01495 -0.02627 1.76562 A23 1.90257 -0.00008 0.00267 0.00157 0.00335 1.90592 A24 1.83156 0.00021 0.01156 0.01748 0.03207 1.86363 A25 1.95678 -0.00063 -0.00432 -0.01153 -0.01752 1.93927 A26 1.87325 0.00065 -0.02209 -0.01628 -0.04312 1.83013 A27 1.98325 -0.00036 0.01629 0.01459 0.03258 2.01583 A28 1.91401 0.00053 -0.01199 -0.00463 -0.01843 1.89558 A29 1.85812 -0.00080 0.02731 0.00829 0.03500 1.89312 A30 1.87663 0.00069 -0.00470 0.01013 0.00881 1.88544 A31 1.84925 0.00066 -0.01429 -0.00578 -0.01841 1.83083 A32 1.73136 0.00039 -0.00728 -0.00240 -0.01787 1.71349 A33 1.83462 0.00016 0.02389 0.02411 0.05032 1.88494 A34 2.12442 0.00033 0.00770 0.00584 -0.00392 2.12050 D1 0.00781 -0.00006 0.00278 0.00037 0.00355 0.01136 D2 -3.13522 -0.00013 0.00360 0.00126 0.00511 -3.13011 D3 -3.13166 -0.00006 0.00462 0.00024 0.00508 -3.12658 D4 0.00850 -0.00013 0.00544 0.00113 0.00664 0.01514 D5 -0.01154 0.00015 -0.01007 -0.00295 -0.01289 -0.02444 D6 3.13428 0.00005 -0.00962 -0.00403 -0.01386 3.12041 D7 3.12793 0.00014 -0.01191 -0.00282 -0.01442 3.11351 D8 -0.00944 0.00005 -0.01146 -0.00390 -0.01539 -0.02483 D9 0.01478 -0.00025 0.01459 0.00323 0.01719 0.03196 D10 3.13164 -0.00036 0.01713 0.00241 0.02020 -3.13135 D11 -3.12538 -0.00019 0.01377 0.00234 0.01562 -3.10975 D12 -0.00852 -0.00030 0.01631 0.00152 0.01864 0.01012 D13 -0.03335 0.00046 -0.02451 -0.00435 -0.02870 -0.06206 D14 3.10614 0.00040 -0.02147 -0.00129 -0.02165 3.08449 D15 3.13415 0.00056 -0.02747 -0.00400 -0.03276 3.10140 D16 -0.00954 0.00050 -0.02443 -0.00095 -0.02570 -0.03524 D17 0.59702 -0.00019 -0.06738 -0.11593 -0.18120 0.41582 D18 2.65580 -0.00007 -0.09352 -0.14259 -0.23303 2.42277 D19 -1.52442 -0.00011 -0.07799 -0.12598 -0.20546 -1.72988 D20 -2.57008 -0.00030 -0.06456 -0.11648 -0.17753 -2.74761 D21 -0.51129 -0.00018 -0.09070 -0.14313 -0.22937 -0.74066 D22 1.59167 -0.00022 -0.07517 -0.12652 -0.20180 1.38987 D23 0.02987 -0.00038 0.01742 0.00174 0.01929 0.04916 D24 -3.11877 -0.00031 0.01612 -0.00002 0.01638 -3.10238 D25 -3.10962 -0.00032 0.01447 -0.00127 0.01202 -3.09760 D26 0.02492 -0.00025 0.01317 -0.00304 0.00912 0.03404 D27 -1.30865 -0.00046 0.10612 0.09329 0.19842 -1.11023 D28 0.79421 0.00025 0.07309 0.06997 0.14022 0.93443 D29 2.86658 0.00133 0.06243 0.08035 0.14076 3.00734 D30 1.83083 -0.00052 0.10913 0.09635 0.20561 2.03644 D31 -2.34949 0.00019 0.07611 0.07303 0.14741 -2.20208 D32 -0.27712 0.00127 0.06545 0.08341 0.14795 -0.12917 D33 -0.00735 0.00007 -0.00005 0.00189 0.00145 -0.00590 D34 3.13001 0.00016 -0.00051 0.00297 0.00242 3.13243 D35 3.14131 0.00000 0.00126 0.00367 0.00439 -3.13748 D36 -0.00451 0.00009 0.00081 0.00475 0.00536 0.00085 D37 0.07289 0.00124 0.12726 0.19608 0.32189 0.39478 D38 2.21215 0.00113 0.11355 0.18281 0.29691 2.50906 D39 -2.08271 0.00129 0.11409 0.18504 0.30143 -1.78128 D40 -2.90734 -0.00026 -0.05078 -0.04368 -0.09301 -3.00035 D41 -1.00970 0.00023 -0.03158 -0.02019 -0.05023 -1.05994 D42 -0.77758 -0.00031 -0.07818 -0.07047 -0.14842 -0.92600 D43 1.12006 0.00018 -0.05898 -0.04698 -0.10565 1.01441 D44 1.23595 -0.00060 -0.05462 -0.05756 -0.11194 1.12401 D45 3.13359 -0.00011 -0.03541 -0.03406 -0.06916 3.06442 D46 0.61375 -0.00053 -0.06972 -0.11660 -0.18607 0.42768 D47 2.52315 0.00036 -0.08092 -0.11717 -0.19916 2.32399 Item Value Threshold Converged? Maximum Force 0.006140 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.485377 0.001800 NO RMS Displacement 0.115325 0.001200 NO Predicted change in Energy=-5.093381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276886 -0.035697 -0.048836 2 6 0 -1.353041 0.822535 0.175642 3 6 0 -2.634173 0.296787 0.422020 4 6 0 -2.819368 -1.091791 0.479562 5 6 0 -1.737454 -1.952785 0.216226 6 6 0 -0.473497 -1.426216 -0.042764 7 1 0 -3.616362 2.226036 0.196183 8 1 0 0.717540 0.370587 -0.225681 9 1 0 -1.198590 1.901422 0.159510 10 6 0 -3.788758 1.226303 0.649378 11 6 0 -4.164680 -1.599403 0.813163 12 1 0 -1.891867 -3.031205 0.225310 13 1 0 0.365584 -2.092763 -0.238111 14 1 0 -4.462533 -1.297553 1.836037 15 16 0 -5.317896 -0.761010 -0.421588 16 8 0 -6.658027 -1.103444 0.026494 17 8 0 -5.014458 0.842960 0.016934 18 1 0 -4.296805 -2.683323 0.718713 19 1 0 -4.011089 1.349056 1.733211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394655 0.000000 3 C 2.426737 1.406560 0.000000 4 C 2.803347 2.430458 1.402054 0.000000 5 C 2.424612 2.802110 2.430438 1.407549 0.000000 6 C 1.404363 2.424496 2.802371 2.426474 1.393534 7 H 4.040739 2.663243 2.176626 3.423957 4.581839 8 H 1.088679 2.156994 3.414519 3.891739 3.408861 9 H 2.155314 1.090006 2.169024 3.418871 3.892108 10 C 3.796498 2.513996 1.499586 2.518355 3.808159 11 C 4.278220 3.765306 2.467991 1.476084 2.524409 12 H 3.414146 3.891544 3.415441 2.164770 1.089457 13 H 2.163356 3.409372 3.891562 3.414808 2.156103 14 H 4.760743 4.113469 2.807893 2.140644 3.237156 15 S 5.106545 4.310959 3.005491 2.676589 3.827101 16 O 6.470296 5.645753 4.278842 3.865322 4.996942 17 O 4.818812 3.664912 2.475511 2.962382 4.312153 18 H 4.874301 4.609958 3.425409 2.184717 2.708590 19 H 4.363199 3.125454 2.173106 2.991583 4.286352 6 7 8 9 10 6 C 0.000000 7 H 4.824277 0.000000 8 H 2.163453 4.733220 0.000000 9 H 3.411723 2.439742 2.482616 0.000000 10 C 4.301846 1.111113 4.669550 2.721163 0.000000 11 C 3.793077 3.913477 5.366202 4.634731 2.855303 12 H 2.158617 5.532930 4.310984 4.981543 4.680214 13 H 1.089266 5.890376 2.488397 4.307929 5.390954 14 H 4.411220 3.977538 5.819496 4.868009 2.869143 15 S 4.904509 3.492749 6.143726 4.939119 2.726653 16 O 6.193335 4.512866 7.525646 6.233167 3.748121 17 O 5.076717 1.974766 5.756544 3.962514 1.431529 18 H 4.096077 4.983759 5.946587 5.561613 3.943107 19 H 4.834333 1.813107 5.211007 3.269831 1.113191 11 12 13 14 15 11 C 0.000000 12 H 2.749782 0.000000 13 H 4.676736 2.488276 0.000000 14 H 1.107295 3.494040 5.314618 0.000000 15 S 1.886113 4.160521 5.840305 2.473134 0.000000 16 O 2.661129 5.145101 7.097878 2.851722 1.453958 17 O 2.705779 4.980275 6.134196 2.862787 1.690294 18 H 1.096020 2.479555 4.796054 1.787803 2.457276 19 H 3.092489 5.094267 5.906563 2.686804 3.286834 16 17 18 19 16 O 0.000000 17 O 2.547528 0.000000 18 H 2.924134 3.666359 0.000000 19 H 3.991732 2.051460 4.167844 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135621 0.367835 -0.295684 2 6 0 2.076886 1.248252 -0.074310 3 6 0 0.795073 0.749219 0.219519 4 6 0 0.592568 -0.633943 0.327273 5 6 0 1.656087 -1.518474 0.067028 6 6 0 2.920438 -1.018787 -0.239023 7 1 0 -0.166108 2.683898 -0.046659 8 1 0 4.130898 0.753855 -0.509313 9 1 0 2.245470 2.323716 -0.129728 10 6 0 -0.341030 1.702091 0.443269 11 6 0 -0.751053 -1.111081 0.709171 12 1 0 1.487376 -2.593701 0.115387 13 1 0 3.745482 -1.703298 -0.432020 14 1 0 -1.020067 -0.771706 1.728267 15 16 0 -1.922249 -0.297118 -0.525003 16 8 0 -3.255701 -0.605513 -0.034298 17 8 0 -1.586682 1.315833 -0.147013 18 1 0 -0.900053 -2.195510 0.653736 19 1 0 -0.535502 1.863397 1.527407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3252545 0.7011423 0.5721821 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 340.4469625437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005013 0.001378 0.001490 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.731736557402E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9979 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 -0.000628980 -0.001627844 0.000629490 2 6 -0.001194301 -0.001680536 -0.000724457 3 6 0.004292212 0.005565895 -0.000121502 4 6 0.002116332 -0.004885316 -0.000107609 5 6 -0.001085173 0.000043809 0.000774199 6 6 -0.000261223 0.002088397 -0.000050745 7 1 0.000630185 0.001430203 0.001091050 8 1 -0.000188964 -0.000102867 -0.000407463 9 1 -0.000360346 -0.000404530 -0.000219650 10 6 -0.003604869 0.001674104 0.002104288 11 6 -0.008091390 0.008849223 -0.012529607 12 1 0.000361622 0.000515100 0.000376293 13 1 -0.000004069 0.000090250 0.000081812 14 1 -0.000770742 -0.003777990 -0.000242314 15 16 0.009152152 -0.008577391 0.010547786 16 8 -0.004655294 -0.000198400 0.000640539 17 8 0.003054156 0.003180741 -0.002558046 18 1 0.000795510 -0.001097801 0.002280635 19 1 0.000443179 -0.001085047 -0.001564698 ------------------------------------------------------------------- Cartesian Forces: Max 0.012529607 RMS 0.003652503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011596161 RMS 0.001662758 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.71D-04 DEPred=-5.09D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-01 DXNew= 2.1142D+00 2.7898D+00 Trust test= 1.12D+00 RLast= 9.30D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.01469 0.01530 0.01801 0.02068 Eigenvalues --- 0.02087 0.02091 0.02125 0.02126 0.02155 Eigenvalues --- 0.03747 0.04746 0.07065 0.07302 0.08037 Eigenvalues --- 0.08401 0.11114 0.12232 0.12593 0.12882 Eigenvalues --- 0.15979 0.16000 0.16003 0.16020 0.17069 Eigenvalues --- 0.20895 0.21980 0.22018 0.22709 0.23932 Eigenvalues --- 0.24619 0.30635 0.31538 0.32378 0.32630 Eigenvalues --- 0.33373 0.33544 0.34836 0.34905 0.34950 Eigenvalues --- 0.35003 0.37044 0.39902 0.41435 0.42846 Eigenvalues --- 0.44932 0.45931 0.46102 0.52918 0.58930 Eigenvalues --- 0.93839 RFO step: Lambda=-7.76713393D-04 EMin= 1.68134294D-03 Quartic linear search produced a step of -0.18225. Iteration 1 RMS(Cart)= 0.01268563 RMS(Int)= 0.00048088 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00047401 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00047401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63552 -0.00059 -0.00021 0.00055 0.00025 2.63577 R2 2.65386 -0.00195 -0.00068 -0.00113 -0.00201 2.65185 R3 2.05731 -0.00014 0.00001 0.00000 0.00001 2.05731 R4 2.65801 -0.00250 0.00036 -0.00244 -0.00197 2.65604 R5 2.05981 -0.00045 0.00009 -0.00045 -0.00036 2.05945 R6 2.64950 0.00459 0.00043 0.00575 0.00657 2.65607 R7 2.83381 0.00180 0.00078 0.00280 0.00387 2.83767 R8 2.65988 -0.00167 0.00046 -0.00229 -0.00175 2.65813 R9 2.78939 0.00133 0.00080 0.00259 0.00329 2.79269 R10 2.63340 -0.00039 -0.00007 0.00053 0.00035 2.63374 R11 2.05877 -0.00056 0.00000 -0.00070 -0.00070 2.05807 R12 2.05841 -0.00007 0.00001 0.00005 0.00006 2.05848 R13 2.09970 0.00094 0.00049 -0.00045 0.00004 2.09974 R14 2.70520 -0.00066 -0.00179 0.00097 -0.00057 2.70463 R15 2.10363 -0.00173 0.00027 -0.00146 -0.00120 2.10243 R16 2.09248 -0.00105 -0.00120 0.00540 0.00420 2.09668 R17 3.56424 -0.01160 -0.01081 -0.00821 -0.01941 3.54482 R18 2.07118 0.00079 0.00254 -0.00061 0.00192 2.07310 R19 2.74758 0.00453 0.00197 0.00004 0.00200 2.74959 R20 3.19419 0.00381 0.00274 0.00636 0.00900 3.20319 A1 2.09507 0.00054 -0.00049 0.00106 0.00053 2.09560 A2 2.09592 -0.00020 0.00009 -0.00020 -0.00010 2.09582 A3 2.09219 -0.00033 0.00041 -0.00085 -0.00043 2.09176 A4 2.09555 0.00031 0.00143 -0.00099 0.00071 2.09626 A5 2.09137 0.00010 -0.00073 0.00115 0.00028 2.09164 A6 2.09627 -0.00041 -0.00069 -0.00016 -0.00099 2.09528 A7 2.09173 -0.00081 -0.00084 -0.00021 -0.00136 2.09037 A8 2.08995 0.00114 -0.00586 0.00942 0.00241 2.09236 A9 2.10130 -0.00032 0.00669 -0.00911 -0.00097 2.10033 A10 2.09048 -0.00022 -0.00073 0.00117 0.00031 2.09079 A11 2.06037 0.00047 0.00684 -0.00598 0.00192 2.06228 A12 2.13232 -0.00025 -0.00611 0.00477 -0.00228 2.13005 A13 2.09533 -0.00034 0.00128 -0.00186 -0.00036 2.09497 A14 2.08863 0.00037 -0.00013 0.00106 0.00082 2.08945 A15 2.09919 -0.00003 -0.00115 0.00081 -0.00045 2.09874 A16 2.09662 0.00057 -0.00045 0.00140 0.00089 2.09751 A17 2.09125 -0.00035 0.00039 -0.00093 -0.00051 2.09073 A18 2.09531 -0.00022 0.00005 -0.00046 -0.00037 2.09494 A19 1.95672 -0.00012 -0.00217 0.00525 0.00278 1.95950 A20 2.01115 -0.00181 0.00692 -0.01394 -0.00494 2.00622 A21 1.94953 0.00037 -0.00291 0.00039 -0.00303 1.94649 A22 1.76562 0.00188 0.00479 0.00190 0.00582 1.77144 A23 1.90592 -0.00029 -0.00061 -0.00112 -0.00158 1.90434 A24 1.86363 0.00011 -0.00585 0.00802 0.00169 1.86532 A25 1.93927 0.00068 0.00319 -0.00799 -0.00462 1.93464 A26 1.83013 0.00048 0.00786 0.00121 0.00964 1.83977 A27 2.01583 -0.00047 -0.00594 0.00334 -0.00298 2.01285 A28 1.89558 0.00010 0.00336 0.00372 0.00736 1.90293 A29 1.89312 -0.00194 -0.00638 -0.00914 -0.01552 1.87760 A30 1.88544 0.00131 -0.00161 0.01017 0.00812 1.89356 A31 1.83083 0.00164 0.00336 0.00058 0.00372 1.83455 A32 1.71349 0.00271 0.00326 0.00329 0.00767 1.72115 A33 1.88494 -0.00019 -0.00917 0.01032 0.00078 1.88572 A34 2.12050 -0.00011 0.00071 -0.00338 -0.00009 2.12041 D1 0.01136 0.00000 -0.00065 -0.00058 -0.00128 0.01008 D2 -3.13011 -0.00007 -0.00093 -0.00030 -0.00126 -3.13137 D3 -3.12658 -0.00009 -0.00093 -0.00159 -0.00254 -3.12912 D4 0.01514 -0.00015 -0.00121 -0.00130 -0.00252 0.01262 D5 -0.02444 0.00026 0.00235 0.00404 0.00637 -0.01807 D6 3.12041 0.00009 0.00253 0.00143 0.00399 3.12440 D7 3.11351 0.00035 0.00263 0.00504 0.00763 3.12114 D8 -0.02483 0.00018 0.00280 0.00243 0.00524 -0.01958 D9 0.03196 -0.00058 -0.00313 -0.00722 -0.01024 0.02172 D10 -3.13135 -0.00027 -0.00368 -0.00215 -0.00592 -3.13727 D11 -3.10975 -0.00052 -0.00285 -0.00750 -0.01027 -3.12002 D12 0.01012 -0.00020 -0.00340 -0.00243 -0.00594 0.00418 D13 -0.06206 0.00084 0.00523 0.01137 0.01657 -0.04549 D14 3.08449 0.00099 0.00395 0.01966 0.02347 3.10796 D15 3.10140 0.00050 0.00597 0.00604 0.01218 3.11358 D16 -0.03524 0.00065 0.00468 0.01433 0.01908 -0.01616 D17 0.41582 -0.00046 0.03302 -0.05897 -0.02627 0.38955 D18 2.42277 0.00067 0.04247 -0.06210 -0.02009 2.40268 D19 -1.72988 -0.00027 0.03745 -0.06167 -0.02400 -1.75388 D20 -2.74761 -0.00016 0.03236 -0.05377 -0.02193 -2.76954 D21 -0.74066 0.00098 0.04180 -0.05689 -0.01575 -0.75641 D22 1.38987 0.00004 0.03678 -0.05646 -0.01965 1.37022 D23 0.04916 -0.00054 -0.00351 -0.00796 -0.01149 0.03767 D24 -3.10238 -0.00040 -0.00299 -0.00738 -0.01040 -3.11278 D25 -3.09760 -0.00070 -0.00219 -0.01664 -0.01865 -3.11625 D26 0.03404 -0.00056 -0.00166 -0.01606 -0.01756 0.01648 D27 -1.11023 -0.00129 -0.03616 0.00642 -0.02956 -1.13980 D28 0.93443 -0.00055 -0.02556 0.00754 -0.01766 0.91677 D29 3.00734 0.00115 -0.02565 0.02290 -0.00254 3.00480 D30 2.03644 -0.00113 -0.03747 0.01493 -0.02251 2.01393 D31 -2.20208 -0.00040 -0.02687 0.01605 -0.01061 -2.21269 D32 -0.12917 0.00130 -0.02696 0.03142 0.00451 -0.12466 D33 -0.00590 -0.00004 -0.00026 0.00020 -0.00001 -0.00590 D34 3.13243 0.00014 -0.00044 0.00281 0.00238 3.13481 D35 -3.13748 -0.00018 -0.00080 -0.00038 -0.00110 -3.13858 D36 0.00085 -0.00001 -0.00098 0.00223 0.00129 0.00213 D37 0.39478 0.00154 -0.05867 0.08060 0.02214 0.41692 D38 2.50906 0.00172 -0.05411 0.08109 0.02687 2.53593 D39 -1.78128 0.00223 -0.05494 0.08348 0.02818 -1.75310 D40 -3.00035 0.00010 0.01695 -0.00310 0.01364 -2.98671 D41 -1.05994 0.00124 0.00915 0.00917 0.01809 -1.04184 D42 -0.92600 0.00120 0.02705 -0.00993 0.01710 -0.90891 D43 1.01441 0.00234 0.01925 0.00234 0.02155 1.03596 D44 1.12401 -0.00032 0.02040 -0.01318 0.00715 1.13115 D45 3.06442 0.00082 0.01261 -0.00091 0.01160 3.07602 D46 0.42768 -0.00118 0.03391 -0.05538 -0.02163 0.40605 D47 2.32399 0.00161 0.03630 -0.05078 -0.01436 2.30963 Item Value Threshold Converged? Maximum Force 0.011596 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.047025 0.001800 NO RMS Displacement 0.012680 0.001200 NO Predicted change in Energy=-4.238250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278197 -0.036134 -0.056564 2 6 0 -1.353945 0.823556 0.165105 3 6 0 -2.632844 0.300632 0.422871 4 6 0 -2.818646 -1.091291 0.482447 5 6 0 -1.735579 -1.952444 0.229519 6 6 0 -0.472575 -1.425737 -0.034768 7 1 0 -3.612210 2.238241 0.221067 8 1 0 0.714532 0.369253 -0.244660 9 1 0 -1.200698 1.902200 0.137870 10 6 0 -3.788566 1.230784 0.655295 11 6 0 -4.169000 -1.601769 0.798558 12 1 0 -1.887133 -3.030748 0.249483 13 1 0 0.367493 -2.092747 -0.224387 14 1 0 -4.466016 -1.320497 1.829913 15 16 0 -5.318675 -0.758584 -0.420483 16 8 0 -6.661005 -1.094390 0.029475 17 8 0 -5.008174 0.851347 0.009542 18 1 0 -4.294888 -2.687266 0.701911 19 1 0 -4.016233 1.336089 1.739206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394789 0.000000 3 C 2.426444 1.405517 0.000000 4 C 2.803171 2.431604 1.405532 0.000000 5 C 2.424469 2.802851 2.432862 1.406624 0.000000 6 C 1.403301 2.424063 2.802953 2.425575 1.393717 7 H 4.045430 2.665376 2.180416 3.432761 4.591695 8 H 1.088683 2.157057 3.413976 3.891686 3.408543 9 H 2.155447 1.089816 2.167323 3.420158 3.892657 10 C 3.799278 2.516645 1.501632 2.522431 3.811690 11 C 4.280280 3.769351 2.473873 1.477827 2.523553 12 H 3.413217 3.891924 3.418222 2.164135 1.089086 13 H 2.162114 3.408794 3.892201 3.413797 2.156068 14 H 4.769298 4.129593 2.822826 2.140567 3.227368 15 S 5.104977 4.308731 3.007801 2.678829 3.832281 16 O 6.470513 5.644626 4.280996 3.868968 5.003608 17 O 4.812969 3.657645 2.473120 2.965049 4.315034 18 H 4.872124 4.611202 3.430421 2.185084 2.704290 19 H 4.368146 3.135006 2.172252 2.984265 4.277264 6 7 8 9 10 6 C 0.000000 7 H 4.831925 0.000000 8 H 2.162236 4.736107 0.000000 9 H 3.411031 2.436234 2.482813 0.000000 10 C 4.304543 1.111137 4.672263 2.723158 0.000000 11 C 3.793281 3.922906 5.368624 4.639518 2.861576 12 H 2.158202 5.544272 4.309623 4.981730 4.684100 13 H 1.089299 5.898638 2.486421 4.306977 5.393749 14 H 4.408591 3.997748 5.830710 4.889897 2.889239 15 S 4.906990 3.507787 6.140237 4.934497 2.730589 16 O 6.197627 4.520872 7.524356 6.229467 3.748198 17 O 5.075307 1.979124 5.748599 3.951915 1.431228 18 H 4.091972 4.995787 5.944123 5.563754 3.950906 19 H 4.830340 1.811590 5.220214 3.288161 1.112558 11 12 13 14 15 11 C 0.000000 12 H 2.747796 0.000000 13 H 4.676243 2.487517 0.000000 14 H 1.109515 3.474673 5.308420 0.000000 15 S 1.875840 4.169780 5.843882 2.471245 0.000000 16 O 2.656879 5.156330 7.103587 2.847925 1.455018 17 O 2.710081 4.986896 6.133532 2.885237 1.695055 18 H 1.097038 2.473854 4.790541 1.780373 2.455142 19 H 3.088555 5.081497 5.901667 2.695920 3.278455 16 17 18 19 16 O 0.000000 17 O 2.553065 0.000000 18 H 2.930518 3.675587 0.000000 19 H 3.978093 2.051989 4.164255 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.133629 0.369559 -0.301743 2 6 0 2.074258 1.249349 -0.080066 3 6 0 0.795558 0.750941 0.223234 4 6 0 0.594022 -0.636102 0.328184 5 6 0 1.659939 -1.518361 0.075140 6 6 0 2.922640 -1.016155 -0.234411 7 1 0 -0.164314 2.694490 -0.012303 8 1 0 4.126486 0.756266 -0.525178 9 1 0 2.240150 2.324643 -0.142696 10 6 0 -0.342627 1.702517 0.455478 11 6 0 -0.754549 -1.119434 0.691116 12 1 0 1.495568 -2.593550 0.130454 13 1 0 3.749575 -1.699344 -0.424152 14 1 0 -1.023142 -0.804345 1.720485 15 16 0 -1.922709 -0.297185 -0.524649 16 8 0 -3.257872 -0.602136 -0.033303 17 8 0 -1.582033 1.320401 -0.149727 18 1 0 -0.896159 -2.205548 0.629506 19 1 0 -0.542812 1.842354 1.540907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3212329 0.7010678 0.5717517 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 340.3575745841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001154 0.000065 -0.000138 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.739219836925E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9978 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 -0.000212664 -0.001544077 0.000492788 2 6 -0.001672040 -0.001341859 -0.000229698 3 6 0.002846436 0.003302704 -0.000343772 4 6 0.001294378 -0.002339754 -0.000712728 5 6 -0.001447857 0.000293371 0.000781734 6 6 0.000216335 0.001826983 -0.000170412 7 1 0.000345801 0.000874930 0.000820448 8 1 -0.000142905 -0.000018722 -0.000329568 9 1 -0.000226604 -0.000251895 -0.000173254 10 6 -0.002821252 -0.000005600 0.002014400 11 6 -0.005929621 0.008410087 -0.008620521 12 1 0.000297580 0.000319995 0.000252029 13 1 0.000013843 0.000007519 0.000110724 14 1 -0.000762442 -0.003266402 -0.000980568 15 16 0.007641257 -0.006542916 0.008828546 16 8 -0.003646839 0.000115644 0.000784622 17 8 0.003094792 0.001988726 -0.002722197 18 1 0.000691613 -0.000911004 0.001465046 19 1 0.000420189 -0.000917729 -0.001267621 ------------------------------------------------------------------- Cartesian Forces: Max 0.008828546 RMS 0.002862156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009853854 RMS 0.001292505 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -7.48D-04 DEPred=-4.24D-04 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 3.5556D+00 3.3755D-01 Trust test= 1.77D+00 RLast= 1.13D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.01089 0.01594 0.01664 0.02031 Eigenvalues --- 0.02073 0.02091 0.02120 0.02125 0.02147 Eigenvalues --- 0.02587 0.04739 0.06742 0.07090 0.07883 Eigenvalues --- 0.08417 0.11103 0.11880 0.12359 0.12866 Eigenvalues --- 0.15981 0.15999 0.16001 0.16027 0.16354 Eigenvalues --- 0.20671 0.21998 0.22037 0.22729 0.23896 Eigenvalues --- 0.24538 0.28568 0.31558 0.32206 0.32605 Eigenvalues --- 0.33296 0.33642 0.34833 0.34903 0.34943 Eigenvalues --- 0.35005 0.35815 0.39810 0.41383 0.41819 Eigenvalues --- 0.43623 0.45768 0.46338 0.48710 0.56729 Eigenvalues --- 0.91247 RFO step: Lambda=-5.93853967D-04 EMin= 1.41993570D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02837297 RMS(Int)= 0.00099570 Iteration 2 RMS(Cart)= 0.00116456 RMS(Int)= 0.00046651 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00046651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63577 -0.00020 0.00051 0.00266 0.00323 2.63900 R2 2.65185 -0.00172 -0.00401 -0.00282 -0.00668 2.64518 R3 2.05731 -0.00008 0.00001 0.00028 0.00029 2.05760 R4 2.65604 -0.00233 -0.00395 -0.00552 -0.00956 2.64648 R5 2.05945 -0.00028 -0.00072 0.00005 -0.00067 2.05879 R6 2.65607 0.00162 0.01315 -0.00441 0.00876 2.66483 R7 2.83767 0.00027 0.00773 -0.00422 0.00328 2.84096 R8 2.65813 -0.00152 -0.00350 -0.00380 -0.00736 2.65077 R9 2.79269 0.00040 0.00659 -0.00073 0.00626 2.79894 R10 2.63374 0.00005 0.00069 0.00334 0.00413 2.63788 R11 2.05807 -0.00035 -0.00140 -0.00024 -0.00165 2.05643 R12 2.05848 -0.00001 0.00012 0.00046 0.00059 2.05906 R13 2.09974 0.00053 0.00009 -0.00144 -0.00136 2.09839 R14 2.70463 -0.00129 -0.00114 -0.00377 -0.00523 2.69940 R15 2.10243 -0.00141 -0.00239 -0.00291 -0.00531 2.09712 R16 2.09668 -0.00154 0.00839 -0.00107 0.00732 2.10400 R17 3.54482 -0.00985 -0.03883 -0.02138 -0.06007 3.48475 R18 2.07310 0.00069 0.00385 0.00259 0.00644 2.07954 R19 2.74959 0.00358 0.00401 0.00246 0.00647 2.75606 R20 3.20319 0.00172 0.01799 0.00116 0.01897 3.22216 A1 2.09560 0.00014 0.00107 -0.00078 0.00027 2.09587 A2 2.09582 -0.00008 -0.00020 -0.00034 -0.00053 2.09528 A3 2.09176 -0.00006 -0.00086 0.00112 0.00027 2.09203 A4 2.09626 0.00029 0.00142 0.00006 0.00121 2.09747 A5 2.09164 0.00001 0.00055 -0.00003 0.00065 2.09230 A6 2.09528 -0.00030 -0.00197 -0.00003 -0.00187 2.09342 A7 2.09037 -0.00032 -0.00272 0.00084 -0.00179 2.08858 A8 2.09236 0.00074 0.00482 0.00819 0.01384 2.10620 A9 2.10033 -0.00041 -0.00195 -0.00916 -0.01205 2.08827 A10 2.09079 -0.00004 0.00062 0.00161 0.00202 2.09281 A11 2.06228 0.00026 0.00383 -0.00620 -0.00273 2.05956 A12 2.13005 -0.00021 -0.00455 0.00487 0.00077 2.13082 A13 2.09497 -0.00019 -0.00073 -0.00113 -0.00205 2.09292 A14 2.08945 0.00029 0.00164 0.00196 0.00369 2.09314 A15 2.09874 -0.00010 -0.00090 -0.00089 -0.00170 2.09704 A16 2.09751 0.00014 0.00178 -0.00071 0.00109 2.09860 A17 2.09073 -0.00007 -0.00102 0.00098 -0.00007 2.09067 A18 2.09494 -0.00007 -0.00074 -0.00027 -0.00103 2.09391 A19 1.95950 -0.00024 0.00556 -0.00127 0.00494 1.96444 A20 2.00622 -0.00108 -0.00988 -0.00737 -0.01913 1.98709 A21 1.94649 0.00026 -0.00607 0.00224 -0.00358 1.94291 A22 1.77144 0.00113 0.01164 -0.00485 0.00748 1.77892 A23 1.90434 -0.00013 -0.00316 0.00049 -0.00284 1.90150 A24 1.86532 0.00013 0.00339 0.01089 0.01474 1.88006 A25 1.93464 0.00080 -0.00924 0.00254 -0.00738 1.92727 A26 1.83977 0.00045 0.01928 0.00333 0.02206 1.86184 A27 2.01285 -0.00049 -0.00595 -0.00199 -0.00859 2.00427 A28 1.90293 0.00001 0.01471 0.00283 0.01743 1.92036 A29 1.87760 -0.00147 -0.03103 -0.01265 -0.04415 1.83345 A30 1.89356 0.00079 0.01623 0.00690 0.02333 1.91688 A31 1.83455 0.00133 0.00744 0.00672 0.01448 1.84903 A32 1.72115 0.00179 0.01533 0.00352 0.01708 1.73823 A33 1.88572 -0.00031 0.00156 0.00264 0.00428 1.88999 A34 2.12041 -0.00033 -0.00018 -0.00249 -0.00545 2.11496 D1 0.01008 -0.00002 -0.00256 -0.00295 -0.00545 0.00463 D2 -3.13137 -0.00007 -0.00252 0.00026 -0.00216 -3.13353 D3 -3.12912 -0.00007 -0.00508 -0.00384 -0.00889 -3.13801 D4 0.01262 -0.00012 -0.00503 -0.00063 -0.00561 0.00701 D5 -0.01807 0.00020 0.01274 -0.00131 0.01144 -0.00663 D6 3.12440 0.00012 0.00797 0.00528 0.01324 3.13764 D7 3.12114 0.00026 0.01525 -0.00042 0.01488 3.13602 D8 -0.01958 0.00017 0.01049 0.00617 0.01668 -0.00290 D9 0.02172 -0.00039 -0.02048 0.00574 -0.01470 0.00702 D10 -3.13727 -0.00027 -0.01184 -0.00324 -0.01491 3.13101 D11 -3.12002 -0.00034 -0.02053 0.00253 -0.01799 -3.13801 D12 0.00418 -0.00023 -0.01188 -0.00646 -0.01820 -0.01401 D13 -0.04549 0.00060 0.03314 -0.00433 0.02877 -0.01672 D14 3.10796 0.00053 0.04693 -0.03002 0.01694 3.12489 D15 3.11358 0.00047 0.02436 0.00452 0.02871 -3.14090 D16 -0.01616 0.00040 0.03816 -0.02116 0.01688 0.00071 D17 0.38955 -0.00028 -0.05255 -0.00850 -0.06090 0.32865 D18 2.40268 0.00029 -0.04019 -0.02063 -0.06066 2.34201 D19 -1.75388 -0.00013 -0.04800 -0.00986 -0.05815 -1.81202 D20 -2.76954 -0.00016 -0.04386 -0.01744 -0.06100 -2.83054 D21 -0.75641 0.00041 -0.03150 -0.02957 -0.06076 -0.81717 D22 1.37022 -0.00001 -0.03931 -0.01880 -0.05825 1.31197 D23 0.03767 -0.00041 -0.02297 0.00004 -0.02289 0.01479 D24 -3.11278 -0.00034 -0.02081 -0.00745 -0.02824 -3.14102 D25 -3.11625 -0.00034 -0.03730 0.02668 -0.01057 -3.12682 D26 0.01648 -0.00027 -0.03513 0.01919 -0.01593 0.00055 D27 -1.13980 -0.00078 -0.05912 0.02017 -0.03875 -1.17855 D28 0.91677 -0.00011 -0.03532 0.02675 -0.00893 0.90784 D29 3.00480 0.00091 -0.00508 0.03656 0.03107 3.03587 D30 2.01393 -0.00085 -0.04502 -0.00610 -0.05087 1.96306 D31 -2.21269 -0.00017 -0.02121 0.00048 -0.02105 -2.23373 D32 -0.12466 0.00084 0.00903 0.01029 0.01895 -0.10571 D33 -0.00590 0.00000 -0.00001 0.00280 0.00277 -0.00313 D34 3.13481 0.00008 0.00477 -0.00380 0.00097 3.13578 D35 -3.13858 -0.00007 -0.00220 0.01031 0.00811 -3.13047 D36 0.00213 0.00001 0.00257 0.00371 0.00630 0.00844 D37 0.41692 0.00155 0.04429 0.08237 0.12604 0.54297 D38 2.53593 0.00146 0.05374 0.07373 0.12702 2.66295 D39 -1.75310 0.00184 0.05636 0.07612 0.13257 -1.62053 D40 -2.98671 0.00015 0.02728 0.01013 0.03763 -2.94908 D41 -1.04184 0.00080 0.03619 0.01600 0.05256 -0.98928 D42 -0.90891 0.00134 0.03420 0.01637 0.05068 -0.85822 D43 1.03596 0.00199 0.04311 0.02224 0.06561 1.10158 D44 1.13115 0.00003 0.01429 0.00669 0.02063 1.15179 D45 3.07602 0.00068 0.02320 0.01255 0.03556 3.11158 D46 0.40605 -0.00110 -0.04326 -0.06898 -0.11256 0.29349 D47 2.30963 0.00097 -0.02873 -0.05957 -0.08859 2.22104 Item Value Threshold Converged? Maximum Force 0.009854 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.127921 0.001800 NO RMS Displacement 0.028529 0.001200 NO Predicted change in Energy=-1.375894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277519 -0.037393 -0.065497 2 6 0 -1.354092 0.825606 0.149975 3 6 0 -2.628750 0.308821 0.413529 4 6 0 -2.818093 -1.087486 0.468688 5 6 0 -1.735555 -1.949700 0.239906 6 6 0 -0.470006 -1.423249 -0.024256 7 1 0 -3.608885 2.257542 0.288760 8 1 0 0.713319 0.366621 -0.266933 9 1 0 -1.202023 1.903650 0.109652 10 6 0 -3.792836 1.227515 0.660561 11 6 0 -4.176761 -1.593635 0.771350 12 1 0 -1.881442 -3.027274 0.281873 13 1 0 0.372660 -2.092142 -0.196733 14 1 0 -4.460732 -1.342369 1.818184 15 16 0 -5.325175 -0.766089 -0.410531 16 8 0 -6.671592 -1.062067 0.065507 17 8 0 -4.976820 0.863883 -0.051100 18 1 0 -4.289878 -2.685853 0.698937 19 1 0 -4.048183 1.274115 1.739529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396497 0.000000 3 C 2.424380 1.400457 0.000000 4 C 2.800458 2.429979 1.410166 0.000000 5 C 2.424058 2.802842 2.434925 1.402727 0.000000 6 C 1.399768 2.422667 2.802125 2.422653 1.395904 7 H 4.060816 2.674658 2.184890 3.441938 4.605718 8 H 1.088835 2.158394 3.411127 3.889272 3.408696 9 H 2.157089 1.089463 2.161335 3.418697 3.892291 10 C 3.805865 2.523827 1.503369 2.519160 3.808418 11 C 4.280921 3.769124 2.478652 1.481138 2.523628 12 H 3.410663 3.891039 3.421306 2.162174 1.088215 13 H 2.159154 3.408098 3.891722 3.410722 2.157664 14 H 4.769747 4.139354 2.838246 2.141113 3.207241 15 S 5.111641 4.314761 3.017485 2.676150 3.835280 16 O 6.476981 5.643248 4.283109 3.874616 5.018243 17 O 4.784970 3.628506 2.457113 2.956031 4.301945 18 H 4.868031 4.609831 3.436405 2.184935 2.697628 19 H 4.381333 3.160058 2.169068 2.950477 4.241473 6 7 8 9 10 6 C 0.000000 7 H 4.847553 0.000000 8 H 2.159348 4.750350 0.000000 9 H 3.409112 2.439325 2.484514 0.000000 10 C 4.305430 1.110419 4.680471 2.733674 0.000000 11 C 3.795004 3.922620 5.369684 4.638741 2.849308 12 H 2.158417 5.559982 4.307261 4.980491 4.679750 13 H 1.089610 5.916769 2.483242 4.305793 5.395037 14 H 4.396251 4.003017 5.834308 4.906619 2.896632 15 S 4.914645 3.546407 6.145490 4.939481 2.733085 16 O 6.212743 4.522147 7.529181 6.222026 3.726057 17 O 5.054015 1.982180 5.715901 3.918679 1.428463 18 H 4.087615 5.006911 5.939905 5.562881 3.944993 19 H 4.815606 1.806887 5.246077 3.339677 1.109750 11 12 13 14 15 11 C 0.000000 12 H 2.750163 0.000000 13 H 4.677918 2.486868 0.000000 14 H 1.113389 3.442657 5.289964 0.000000 15 S 1.844053 4.177521 5.854011 2.458970 0.000000 16 O 2.646688 5.182122 7.123995 2.835198 1.458442 17 O 2.712179 4.983306 6.113610 2.937365 1.705095 18 H 1.100445 2.468010 4.784765 1.756944 2.447091 19 H 3.029504 5.032045 5.884271 2.649976 3.227367 16 17 18 19 16 O 0.000000 17 O 2.568099 0.000000 18 H 2.951352 3.692570 0.000000 19 H 3.891319 2.058399 4.101536 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.133845 0.371687 -0.298408 2 6 0 2.072040 1.250987 -0.075682 3 6 0 0.797910 0.754037 0.225840 4 6 0 0.594299 -0.638699 0.311831 5 6 0 1.661778 -1.517534 0.075653 6 6 0 2.926896 -1.010827 -0.226459 7 1 0 -0.162992 2.711267 0.085603 8 1 0 4.124374 0.760347 -0.529403 9 1 0 2.235174 2.326249 -0.139941 10 6 0 -0.350055 1.690625 0.480985 11 6 0 -0.762821 -1.123307 0.654099 12 1 0 1.504867 -2.592367 0.141410 13 1 0 3.757991 -1.692552 -0.404739 14 1 0 -1.020509 -0.849092 1.701973 15 16 0 -1.928068 -0.304953 -0.517663 16 8 0 -3.266725 -0.576316 -0.006376 17 8 0 -1.553625 1.327365 -0.197222 18 1 0 -0.889693 -2.215315 0.605079 19 1 0 -0.580690 1.760499 1.564254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3322825 0.7008090 0.5715871 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 340.4648456844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001762 0.000258 0.000348 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754234610455E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9978 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 0.000371313 -0.000537476 -0.000010088 2 6 -0.000641533 0.000299452 -0.000485754 3 6 0.000374244 -0.000219724 0.000077717 4 6 -0.000407269 0.000393309 0.000060287 5 6 -0.000599714 0.000111585 0.000559113 6 6 0.000529273 0.000353193 -0.000047751 7 1 0.000011447 0.000626435 0.000309977 8 1 -0.000126608 0.000159585 -0.000040545 9 1 0.000209754 0.000097686 -0.000036481 10 6 -0.001289963 -0.000768306 0.001230674 11 6 -0.000677890 0.003752599 0.000713946 12 1 0.000130161 -0.000107281 -0.000259037 13 1 -0.000170743 -0.000108552 0.000018773 14 1 -0.000578609 -0.001737971 -0.001520853 15 16 0.000864325 -0.000861613 0.001972396 16 8 -0.000467343 0.000703752 0.001251490 17 8 0.002028633 -0.001204504 -0.002901436 18 1 0.000405864 -0.000420506 -0.000751250 19 1 0.000034657 -0.000531663 -0.000141177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752599 RMS 0.000944423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342379 RMS 0.000478672 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -1.50D-03 DEPred=-1.38D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 3.5556D+00 1.0648D+00 Trust test= 1.09D+00 RLast= 3.55D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.01087 0.01540 0.01627 0.02037 Eigenvalues --- 0.02072 0.02091 0.02115 0.02126 0.02144 Eigenvalues --- 0.02278 0.04777 0.06968 0.07147 0.07822 Eigenvalues --- 0.08791 0.11233 0.11755 0.12252 0.12887 Eigenvalues --- 0.15976 0.15988 0.16000 0.16023 0.16610 Eigenvalues --- 0.20422 0.22002 0.22080 0.22754 0.23830 Eigenvalues --- 0.24600 0.29432 0.31527 0.32225 0.32593 Eigenvalues --- 0.33237 0.33585 0.34841 0.34905 0.34953 Eigenvalues --- 0.35015 0.35525 0.39510 0.41014 0.41528 Eigenvalues --- 0.43489 0.45770 0.46230 0.49568 0.56743 Eigenvalues --- 0.91143 RFO step: Lambda=-6.58027827D-04 EMin= 1.58966250D-03 Quartic linear search produced a step of 0.71979. Iteration 1 RMS(Cart)= 0.05124304 RMS(Int)= 0.00741381 Iteration 2 RMS(Cart)= 0.00850129 RMS(Int)= 0.00167426 Iteration 3 RMS(Cart)= 0.00008725 RMS(Int)= 0.00167255 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00167255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63900 0.00033 0.00232 0.00183 0.00435 2.64335 R2 2.64518 -0.00016 -0.00481 0.00131 -0.00299 2.64219 R3 2.05760 -0.00005 0.00021 -0.00017 0.00004 2.05764 R4 2.64648 0.00000 -0.00688 0.00018 -0.00701 2.63947 R5 2.05879 0.00013 -0.00048 0.00035 -0.00013 2.05866 R6 2.66483 -0.00054 0.00630 0.00294 0.00917 2.67399 R7 2.84096 -0.00031 0.00236 0.00102 0.00262 2.84358 R8 2.65077 -0.00018 -0.00530 -0.00107 -0.00656 2.64421 R9 2.79894 -0.00034 0.00450 0.00183 0.00750 2.80644 R10 2.63788 0.00037 0.00297 0.00149 0.00478 2.64265 R11 2.05643 0.00008 -0.00118 0.00015 -0.00103 2.05539 R12 2.05906 -0.00007 0.00042 -0.00031 0.00011 2.05917 R13 2.09839 0.00048 -0.00098 0.00130 0.00032 2.09871 R14 2.69940 -0.00050 -0.00376 0.00180 -0.00354 2.69587 R15 2.09712 -0.00017 -0.00382 -0.00059 -0.00441 2.09272 R16 2.10400 -0.00167 0.00527 0.00094 0.00621 2.11021 R17 3.48475 -0.00234 -0.04324 0.01087 -0.03112 3.45363 R18 2.07954 0.00043 0.00463 -0.00124 0.00340 2.08294 R19 2.75606 0.00070 0.00466 -0.00196 0.00270 2.75875 R20 3.22216 -0.00149 0.01366 -0.00510 0.00785 3.23002 A1 2.09587 -0.00010 0.00019 0.00141 0.00167 2.09754 A2 2.09528 -0.00015 -0.00038 -0.00206 -0.00249 2.09280 A3 2.09203 0.00024 0.00019 0.00065 0.00080 2.09283 A4 2.09747 -0.00014 0.00087 -0.00420 -0.00408 2.09339 A5 2.09230 -0.00013 0.00047 0.00042 0.00126 2.09356 A6 2.09342 0.00027 -0.00134 0.00378 0.00281 2.09623 A7 2.08858 0.00028 -0.00129 0.00305 0.00239 2.09097 A8 2.10620 0.00018 0.00996 0.01564 0.02841 2.13461 A9 2.08827 -0.00046 -0.00868 -0.01834 -0.03068 2.05759 A10 2.09281 -0.00006 0.00145 0.00053 0.00183 2.09464 A11 2.05956 0.00008 -0.00196 -0.01235 -0.01605 2.04350 A12 2.13082 -0.00002 0.00055 0.01182 0.01422 2.14504 A13 2.09292 0.00006 -0.00148 -0.00267 -0.00466 2.08826 A14 2.09314 0.00017 0.00266 0.00241 0.00531 2.09845 A15 2.09704 -0.00023 -0.00122 0.00039 -0.00059 2.09646 A16 2.09860 -0.00004 0.00079 0.00194 0.00291 2.10151 A17 2.09067 0.00022 -0.00005 0.00049 0.00034 2.09101 A18 2.09391 -0.00017 -0.00074 -0.00241 -0.00325 2.09066 A19 1.96444 -0.00007 0.00356 0.00787 0.01345 1.97789 A20 1.98709 -0.00032 -0.01377 -0.02633 -0.04707 1.94001 A21 1.94291 0.00013 -0.00258 0.00592 0.00450 1.94741 A22 1.77892 0.00016 0.00538 -0.00065 0.00782 1.78674 A23 1.90150 -0.00001 -0.00205 0.00136 -0.00130 1.90020 A24 1.88006 0.00012 0.01061 0.01213 0.02409 1.90415 A25 1.92727 0.00064 -0.00531 -0.00482 -0.01102 1.91625 A26 1.86184 0.00018 0.01588 -0.00451 0.01066 1.87250 A27 2.00427 -0.00021 -0.00618 0.00730 0.00105 2.00531 A28 1.92036 -0.00011 0.01255 0.00101 0.01328 1.93364 A29 1.83345 -0.00024 -0.03178 0.00159 -0.03058 1.80286 A30 1.91688 -0.00027 0.01679 -0.00054 0.01667 1.93356 A31 1.84903 -0.00020 0.01042 -0.01114 -0.00020 1.84883 A32 1.73823 0.00016 0.01230 -0.00231 0.00435 1.74258 A33 1.88999 -0.00029 0.00308 0.01566 0.02022 1.91021 A34 2.11496 0.00021 -0.00392 -0.00712 -0.02203 2.09293 D1 0.00463 0.00004 -0.00392 0.00456 0.00089 0.00552 D2 -3.13353 0.00001 -0.00155 0.00284 0.00158 -3.13194 D3 -3.13801 -0.00001 -0.00640 0.00173 -0.00459 3.14059 D4 0.00701 -0.00004 -0.00404 0.00000 -0.00389 0.00313 D5 -0.00663 0.00003 0.00823 0.00018 0.00842 0.00180 D6 3.13764 -0.00005 0.00953 -0.00845 0.00098 3.13863 D7 3.13602 0.00007 0.01071 0.00301 0.01390 -3.13327 D8 -0.00290 0.00000 0.01201 -0.00561 0.00646 0.00356 D9 0.00702 -0.00010 -0.01058 -0.00810 -0.01891 -0.01190 D10 3.13101 0.00004 -0.01073 0.01501 0.00506 3.13607 D11 -3.13801 -0.00008 -0.01295 -0.00638 -0.01961 3.12556 D12 -0.01401 0.00006 -0.01310 0.01673 0.00436 -0.00965 D13 -0.01672 0.00010 0.02071 0.00691 0.02780 0.01108 D14 3.12489 0.00013 0.01219 0.01416 0.02679 -3.13150 D15 -3.14090 -0.00004 0.02067 -0.01630 0.00429 -3.13661 D16 0.00071 -0.00002 0.01215 -0.00905 0.00328 0.00399 D17 0.32865 -0.00023 -0.04383 -0.09351 -0.13640 0.19225 D18 2.34201 -0.00028 -0.04367 -0.10656 -0.14876 2.19325 D19 -1.81202 -0.00026 -0.04185 -0.10543 -0.14811 -1.96013 D20 -2.83054 -0.00008 -0.04391 -0.07019 -0.11255 -2.94309 D21 -0.81717 -0.00014 -0.04374 -0.08324 -0.12491 -0.94208 D22 1.31197 -0.00011 -0.04192 -0.08211 -0.12425 1.18772 D23 0.01479 -0.00004 -0.01647 -0.00226 -0.01860 -0.00382 D24 -3.14102 0.00009 -0.02033 0.00880 -0.01144 3.13072 D25 -3.12682 -0.00007 -0.00761 -0.00981 -0.01753 3.13883 D26 0.00055 0.00007 -0.01146 0.00125 -0.01038 -0.00983 D27 -1.17855 -0.00019 -0.02790 0.04046 0.01260 -1.16595 D28 0.90784 0.00014 -0.00643 0.03630 0.02877 0.93661 D29 3.03587 -0.00020 0.02236 0.03699 0.05887 3.09474 D30 1.96306 -0.00016 -0.03662 0.04787 0.01156 1.97462 D31 -2.23373 0.00017 -0.01515 0.04371 0.02773 -2.20600 D32 -0.10571 -0.00018 0.01364 0.04440 0.05783 -0.04788 D33 -0.00313 -0.00002 0.00200 -0.00133 0.00052 -0.00261 D34 3.13578 0.00006 0.00070 0.00732 0.00797 -3.13944 D35 -3.13047 -0.00016 0.00584 -0.01243 -0.00668 -3.13715 D36 0.00844 -0.00008 0.00454 -0.00378 0.00077 0.00921 D37 0.54297 0.00095 0.09072 0.14701 0.23584 0.77881 D38 2.66295 0.00080 0.09143 0.14247 0.23296 2.89591 D39 -1.62053 0.00091 0.09542 0.14829 0.24459 -1.37594 D40 -2.94908 0.00058 0.02709 0.00308 0.03130 -2.91778 D41 -0.98928 0.00026 0.03783 0.01582 0.05482 -0.93446 D42 -0.85822 0.00139 0.03648 -0.00481 0.03194 -0.82629 D43 1.10158 0.00107 0.04723 0.00793 0.05546 1.15703 D44 1.15179 0.00088 0.01485 -0.00263 0.01214 1.16393 D45 3.11158 0.00057 0.02560 0.01011 0.03567 -3.13594 D46 0.29349 -0.00074 -0.08102 -0.10871 -0.18892 0.10457 D47 2.22104 -0.00098 -0.06377 -0.11712 -0.18097 2.04007 Item Value Threshold Converged? Maximum Force 0.002342 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.262435 0.001800 NO RMS Displacement 0.056108 0.001200 NO Predicted change in Energy=-7.584171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276963 -0.037510 -0.086534 2 6 0 -1.350709 0.831064 0.135481 3 6 0 -2.616374 0.315461 0.423841 4 6 0 -2.810035 -1.085274 0.475899 5 6 0 -1.732668 -1.949613 0.252028 6 6 0 -0.468344 -1.421261 -0.027148 7 1 0 -3.623866 2.266368 0.425226 8 1 0 0.709265 0.365018 -0.312212 9 1 0 -1.199360 1.908435 0.079414 10 6 0 -3.806380 1.200542 0.678427 11 6 0 -4.182578 -1.567477 0.774468 12 1 0 -1.875348 -3.026761 0.301177 13 1 0 0.371793 -2.092325 -0.203839 14 1 0 -4.461107 -1.291805 1.820121 15 16 0 -5.309561 -0.776121 -0.427082 16 8 0 -6.660109 -1.013801 0.073665 17 8 0 -4.892440 0.863373 -0.182938 18 1 0 -4.302769 -2.663058 0.760564 19 1 0 -4.144806 1.135240 1.730843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398799 0.000000 3 C 2.420313 1.396749 0.000000 4 C 2.798319 2.432667 1.415017 0.000000 5 C 2.426899 2.809206 2.437420 1.399257 0.000000 6 C 1.398185 2.424455 2.798862 2.418566 1.398432 7 H 4.095303 2.703941 2.195697 3.449405 4.623973 8 H 1.088855 2.158962 3.406480 3.887150 3.411586 9 H 2.159874 1.089394 2.159659 3.422538 3.898557 10 C 3.817685 2.541972 1.504758 2.501735 3.795467 11 C 4.282050 3.765738 2.474144 1.485105 2.533975 12 H 3.411859 3.896859 3.425582 2.161837 1.087668 13 H 2.157988 3.410037 3.888516 3.405910 2.157994 14 H 4.766094 4.125429 2.817080 2.139072 3.214966 15 S 5.097898 4.309528 3.028015 2.675553 3.825237 16 O 6.459362 5.621128 4.270989 3.871688 5.018688 17 O 4.703563 3.556163 2.418443 2.927064 4.252793 18 H 4.880388 4.616738 3.439314 2.190592 2.715332 19 H 4.431524 3.231824 2.171727 2.878747 4.185884 6 7 8 9 10 6 C 0.000000 7 H 4.874482 0.000000 8 H 2.158429 4.789047 0.000000 9 H 3.410662 2.475062 2.485630 0.000000 10 C 4.302809 1.110589 4.697926 2.767035 0.000000 11 C 3.802565 3.890051 5.370804 4.632996 2.795117 12 H 2.159882 5.575834 4.308206 4.986211 4.662756 13 H 1.089668 5.946362 2.482774 4.307533 5.392448 14 H 4.401286 3.912455 5.833066 4.889846 2.818497 15 S 4.900361 3.581165 6.127125 4.935295 2.718253 16 O 6.205976 4.483512 7.507177 6.193486 3.662352 17 O 4.981611 1.986842 5.625315 3.847054 1.426591 18 H 4.106746 4.987244 5.953199 5.567195 3.896223 19 H 4.810676 1.804291 5.322529 3.464203 1.107419 11 12 13 14 15 11 C 0.000000 12 H 2.770708 0.000000 13 H 4.687734 2.485529 0.000000 14 H 1.116675 3.464594 5.300394 0.000000 15 S 1.827583 4.170079 5.836096 2.456771 0.000000 16 O 2.633598 5.195931 7.119541 2.821879 1.459869 17 O 2.707316 4.946752 6.037279 2.973733 1.709250 18 H 1.102242 2.497136 4.807009 1.740134 2.446358 19 H 2.867186 4.951428 5.878762 2.449197 3.109115 16 17 18 19 16 O 0.000000 17 O 2.591193 0.000000 18 H 2.957859 3.697787 0.000000 19 H 3.700184 2.072541 3.923450 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.122233 0.377396 -0.307666 2 6 0 2.062666 1.257446 -0.063804 3 6 0 0.799405 0.755579 0.257453 4 6 0 0.593463 -0.642943 0.320683 5 6 0 1.656646 -1.518803 0.074859 6 6 0 2.918914 -1.004133 -0.237243 7 1 0 -0.188759 2.716277 0.274122 8 1 0 4.106572 0.769217 -0.558980 9 1 0 2.223072 2.333021 -0.128517 10 6 0 -0.375434 1.653422 0.536609 11 6 0 -0.776068 -1.110317 0.654574 12 1 0 1.504741 -2.594270 0.132446 13 1 0 3.747968 -1.684191 -0.431067 14 1 0 -1.026508 -0.827314 1.705360 15 16 0 -1.924072 -0.313234 -0.523053 16 8 0 -3.264345 -0.535425 0.011286 17 8 0 -1.485255 1.323144 -0.296682 18 1 0 -0.907198 -2.204715 0.648669 19 1 0 -0.688898 1.596090 1.597188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3394727 0.7041856 0.5772568 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 340.9770005202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001876 0.001161 0.000640 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) = -0.761094906252E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9978 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 0.000231551 -0.000455611 -0.000313708 2 6 -0.000552803 0.000476415 0.000207659 3 6 -0.000200279 -0.002578577 0.000513607 4 6 -0.001963447 0.002211307 0.000698457 5 6 -0.000293126 0.000387992 -0.000030687 6 6 0.000411501 0.000103070 -0.000261991 7 1 0.000166304 -0.000354272 0.000108010 8 1 -0.000054229 0.000122309 0.000176423 9 1 0.000197785 0.000043182 0.000122454 10 6 0.001340843 0.001479895 -0.000326031 11 6 0.004676720 0.000027901 0.006795234 12 1 0.000018580 -0.000202972 -0.000240014 13 1 -0.000095869 -0.000080189 0.000211646 14 1 -0.001000013 -0.001208885 -0.002191417 15 16 -0.003188316 0.001999027 -0.003013789 16 8 0.000606880 0.001235328 0.001632751 17 8 -0.000684735 -0.003322943 -0.001888589 18 1 0.000575658 -0.000085249 -0.002551955 19 1 -0.000193003 0.000202271 0.000351941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006795234 RMS 0.001607971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155946 RMS 0.000715482 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -6.86D-04 DEPred=-7.58D-04 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 3.5556D+00 1.8389D+00 Trust test= 9.05D-01 RLast= 6.13D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00346 0.00756 0.01537 0.01631 0.02020 Eigenvalues --- 0.02074 0.02091 0.02106 0.02125 0.02140 Eigenvalues --- 0.02210 0.04916 0.07014 0.07230 0.08087 Eigenvalues --- 0.08875 0.11278 0.11619 0.12014 0.12863 Eigenvalues --- 0.15976 0.15987 0.16000 0.16022 0.16605 Eigenvalues --- 0.19771 0.22003 0.22225 0.22781 0.23517 Eigenvalues --- 0.24606 0.29845 0.31472 0.32239 0.32669 Eigenvalues --- 0.33033 0.33576 0.34839 0.34905 0.34953 Eigenvalues --- 0.35013 0.36089 0.39199 0.41413 0.41649 Eigenvalues --- 0.43453 0.45769 0.46360 0.49200 0.56636 Eigenvalues --- 0.91157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.43809483D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91569 0.08431 Iteration 1 RMS(Cart)= 0.03378124 RMS(Int)= 0.00070070 Iteration 2 RMS(Cart)= 0.00083750 RMS(Int)= 0.00012287 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00012287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64335 0.00027 -0.00037 0.00197 0.00161 2.64496 R2 2.64219 -0.00026 0.00025 -0.00367 -0.00341 2.63878 R3 2.05764 -0.00004 0.00000 -0.00013 -0.00013 2.05750 R4 2.63947 0.00003 0.00059 -0.00270 -0.00212 2.63736 R5 2.05866 0.00006 0.00001 0.00028 0.00029 2.05894 R6 2.67399 -0.00179 -0.00077 0.00008 -0.00076 2.67323 R7 2.84358 -0.00020 -0.00022 0.00166 0.00145 2.84503 R8 2.64421 0.00005 0.00055 -0.00195 -0.00141 2.64280 R9 2.80644 -0.00177 -0.00063 0.00029 -0.00041 2.80603 R10 2.64265 0.00014 -0.00040 0.00225 0.00185 2.64451 R11 2.05539 0.00019 0.00009 0.00005 0.00014 2.05553 R12 2.05917 -0.00006 -0.00001 -0.00014 -0.00015 2.05902 R13 2.09871 -0.00034 -0.00003 0.00074 0.00071 2.09942 R14 2.69587 0.00173 0.00030 -0.00199 -0.00144 2.69443 R15 2.09272 0.00038 0.00037 -0.00115 -0.00077 2.09194 R16 2.11021 -0.00210 -0.00052 -0.00580 -0.00632 2.10389 R17 3.45363 0.00316 0.00262 -0.02945 -0.02704 3.42660 R18 2.08294 0.00005 -0.00029 0.00712 0.00684 2.08977 R19 2.75875 -0.00020 -0.00023 0.00533 0.00510 2.76386 R20 3.23002 -0.00224 -0.00066 0.00132 0.00077 3.23078 A1 2.09754 -0.00022 -0.00014 -0.00101 -0.00115 2.09639 A2 2.09280 -0.00004 0.00021 -0.00166 -0.00145 2.09135 A3 2.09283 0.00026 -0.00007 0.00266 0.00259 2.09542 A4 2.09339 -0.00003 0.00034 0.00161 0.00194 2.09533 A5 2.09356 -0.00015 -0.00011 -0.00227 -0.00237 2.09118 A6 2.09623 0.00018 -0.00024 0.00067 0.00044 2.09667 A7 2.09097 0.00036 -0.00020 -0.00020 -0.00040 2.09057 A8 2.13461 -0.00065 -0.00240 -0.00379 -0.00614 2.12847 A9 2.05759 0.00029 0.00259 0.00392 0.00643 2.06402 A10 2.09464 -0.00012 -0.00015 -0.00147 -0.00160 2.09305 A11 2.04350 0.00062 0.00135 0.00988 0.01106 2.05456 A12 2.14504 -0.00050 -0.00120 -0.00841 -0.00953 2.13551 A13 2.08826 0.00029 0.00039 0.00188 0.00225 2.09051 A14 2.09845 -0.00005 -0.00045 0.00226 0.00183 2.10028 A15 2.09646 -0.00024 0.00005 -0.00413 -0.00407 2.09239 A16 2.10151 -0.00029 -0.00025 -0.00092 -0.00117 2.10034 A17 2.09101 0.00030 -0.00003 0.00268 0.00265 2.09366 A18 2.09066 -0.00001 0.00027 -0.00175 -0.00148 2.08918 A19 1.97789 -0.00002 -0.00113 -0.00396 -0.00512 1.97278 A20 1.94001 -0.00008 0.00397 0.00004 0.00423 1.94424 A21 1.94741 0.00002 -0.00038 -0.00151 -0.00200 1.94541 A22 1.78674 0.00039 -0.00066 0.01127 0.01047 1.79721 A23 1.90020 -0.00007 0.00011 -0.00318 -0.00306 1.89714 A24 1.90415 -0.00023 -0.00203 -0.00178 -0.00380 1.90036 A25 1.91625 0.00073 0.00093 0.00839 0.00918 1.92542 A26 1.87250 0.00007 -0.00090 0.02296 0.02157 1.89407 A27 2.00531 0.00002 -0.00009 -0.01424 -0.01421 1.99111 A28 1.93364 -0.00074 -0.00112 0.00928 0.00781 1.94145 A29 1.80286 0.00058 0.00258 -0.02053 -0.01796 1.78490 A30 1.93356 -0.00069 -0.00141 -0.00656 -0.00763 1.92593 A31 1.84883 -0.00086 0.00002 -0.00037 -0.00013 1.84870 A32 1.74258 -0.00029 -0.00037 0.01310 0.01247 1.75505 A33 1.91021 -0.00010 -0.00170 -0.01234 -0.01406 1.89615 A34 2.09293 0.00041 0.00186 0.00503 0.00732 2.10025 D1 0.00552 0.00009 -0.00007 0.00056 0.00048 0.00600 D2 -3.13194 0.00008 -0.00013 -0.00057 -0.00070 -3.13264 D3 3.14059 0.00009 0.00039 -0.00095 -0.00057 3.14002 D4 0.00313 0.00009 0.00033 -0.00208 -0.00175 0.00137 D5 0.00180 -0.00010 -0.00071 0.00442 0.00369 0.00549 D6 3.13863 0.00001 -0.00008 0.00630 0.00621 -3.13835 D7 -3.13327 -0.00010 -0.00117 0.00594 0.00477 -3.12850 D8 0.00356 0.00000 -0.00054 0.00783 0.00728 0.01084 D9 -0.01190 0.00011 0.00159 -0.00889 -0.00726 -0.01916 D10 3.13607 0.00036 -0.00043 0.00473 0.00428 3.14036 D11 3.12556 0.00011 0.00165 -0.00776 -0.00608 3.11948 D12 -0.00965 0.00036 -0.00037 0.00586 0.00546 -0.00419 D13 0.01108 -0.00030 -0.00234 0.01234 0.00992 0.02100 D14 -3.13150 -0.00015 -0.00226 0.00093 -0.00146 -3.13296 D15 -3.13661 -0.00054 -0.00036 -0.00071 -0.00125 -3.13785 D16 0.00399 -0.00039 -0.00028 -0.01213 -0.01262 -0.00863 D17 0.19225 -0.00010 0.01150 -0.00064 0.01078 0.20303 D18 2.19325 0.00033 0.01254 0.01106 0.02348 2.21673 D19 -1.96013 -0.00001 0.01249 0.00775 0.02018 -1.93995 D20 -2.94309 0.00015 0.00949 0.01275 0.02218 -2.92091 D21 -0.94208 0.00057 0.01053 0.02445 0.03488 -0.90721 D22 1.18772 0.00023 0.01048 0.02113 0.03158 1.21930 D23 -0.00382 0.00029 0.00157 -0.00741 -0.00580 -0.00961 D24 3.13072 0.00021 0.00096 -0.00544 -0.00443 3.12629 D25 3.13883 0.00013 0.00148 0.00468 0.00611 -3.13825 D26 -0.00983 0.00006 0.00087 0.00666 0.00748 -0.00234 D27 -1.16595 0.00015 -0.00106 -0.05423 -0.05545 -1.22140 D28 0.93661 -0.00028 -0.00243 -0.02443 -0.02695 0.90966 D29 3.09474 -0.00111 -0.00496 -0.02511 -0.03023 3.06451 D30 1.97462 0.00030 -0.00097 -0.06600 -0.06711 1.90751 D31 -2.20600 -0.00013 -0.00234 -0.03620 -0.03861 -2.24462 D32 -0.04788 -0.00095 -0.00488 -0.03688 -0.04190 -0.08977 D33 -0.00261 -0.00009 -0.00004 -0.00094 -0.00099 -0.00360 D34 -3.13944 -0.00020 -0.00067 -0.00283 -0.00351 3.14024 D35 -3.13715 -0.00002 0.00056 -0.00294 -0.00238 -3.13953 D36 0.00921 -0.00012 -0.00006 -0.00483 -0.00490 0.00431 D37 0.77881 -0.00046 -0.01988 0.02588 0.00588 0.78469 D38 2.89591 -0.00029 -0.01964 0.02783 0.00815 2.90406 D39 -1.37594 -0.00027 -0.02062 0.02899 0.00822 -1.36772 D40 -2.91778 0.00122 -0.00264 0.06760 0.06485 -2.85293 D41 -0.93446 0.00074 -0.00462 0.05916 0.05435 -0.88011 D42 -0.82629 0.00173 -0.00269 0.09729 0.09462 -0.73167 D43 1.15703 0.00124 -0.00468 0.08885 0.08412 1.24115 D44 1.16393 0.00161 -0.00102 0.07386 0.07284 1.23677 D45 -3.13594 0.00112 -0.00301 0.06542 0.06234 -3.07359 D46 0.10457 -0.00049 0.01593 -0.05852 -0.04280 0.06177 D47 2.04007 -0.00160 0.01526 -0.05707 -0.04204 1.99803 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.190887 0.001800 NO RMS Displacement 0.033707 0.001200 NO Predicted change in Energy=-3.542856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273146 -0.036545 -0.071669 2 6 0 -1.350365 0.831644 0.140157 3 6 0 -2.617924 0.317921 0.417935 4 6 0 -2.814497 -1.082290 0.461503 5 6 0 -1.734262 -1.945278 0.251318 6 6 0 -0.465001 -1.418430 -0.012810 7 1 0 -3.612387 2.272282 0.384065 8 1 0 0.713837 0.368223 -0.289569 9 1 0 -1.196913 1.908910 0.084821 10 6 0 -3.805795 1.212183 0.654305 11 6 0 -4.183856 -1.578821 0.749946 12 1 0 -1.874925 -3.022900 0.297396 13 1 0 0.375998 -2.091910 -0.175119 14 1 0 -4.455792 -1.369695 1.809108 15 16 0 -5.339831 -0.778667 -0.395238 16 8 0 -6.671933 -0.978195 0.174678 17 8 0 -4.898266 0.860395 -0.191712 18 1 0 -4.286248 -2.678497 0.693796 19 1 0 -4.141055 1.170164 1.708489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399651 0.000000 3 C 2.421435 1.395629 0.000000 4 C 2.799343 2.431068 1.414613 0.000000 5 C 2.425375 2.805536 2.435301 1.398511 0.000000 6 C 1.396380 2.422829 2.799202 2.420349 1.399413 7 H 4.085206 2.692893 2.193086 3.449026 4.618743 8 H 1.088785 2.158784 3.406424 3.888089 3.411457 9 H 2.159313 1.089547 2.159047 3.421366 3.895027 10 C 3.816540 2.537380 1.505528 2.506881 3.797790 11 C 4.283377 3.769729 2.481935 1.484886 2.526545 12 H 3.408844 3.893250 3.424567 2.162335 1.087739 13 H 2.157919 3.409823 3.888775 3.406447 2.157904 14 H 4.775892 4.156317 2.856776 2.143010 3.188217 15 S 5.130959 4.335388 3.045083 2.683935 3.844365 16 O 6.472393 5.621014 4.263107 3.869486 5.032069 17 O 4.712818 3.563505 2.421963 2.922809 4.251940 18 H 4.865269 4.609449 3.440628 2.183549 2.691845 19 H 4.425589 3.219040 2.170662 2.896253 4.197854 6 7 8 9 10 6 C 0.000000 7 H 4.866713 0.000000 8 H 2.158329 4.774456 0.000000 9 H 3.408287 2.460914 2.482911 0.000000 10 C 4.304192 1.110966 4.693638 2.759711 0.000000 11 C 3.799658 3.910427 5.372054 4.639880 2.818116 12 H 2.158341 5.573619 4.306498 4.982734 4.668144 13 H 1.089587 5.938524 2.485858 4.306760 5.393735 14 H 4.387274 4.000760 5.843789 4.933833 2.902096 15 S 4.931482 3.591611 6.162258 4.961582 2.723654 16 O 6.225348 4.468811 7.521832 6.190258 3.639031 17 O 4.987874 1.994600 5.634492 3.856924 1.425830 18 H 4.085216 5.006019 5.937201 5.564094 3.920432 19 H 4.814256 1.802292 5.310868 3.442385 1.107009 11 12 13 14 15 11 C 0.000000 12 H 2.760675 0.000000 13 H 4.680948 2.481263 0.000000 14 H 1.113331 3.417489 5.273040 0.000000 15 S 1.813276 4.185916 5.868881 2.447443 0.000000 16 O 2.623397 5.216048 7.143952 2.781351 1.462570 17 O 2.710512 4.945685 6.044356 3.028592 1.709657 18 H 1.105859 2.467839 4.778665 1.727897 2.430099 19 H 2.911624 4.970745 5.881571 2.561263 3.108162 16 17 18 19 16 O 0.000000 17 O 2.580805 0.000000 18 H 2.975231 3.698979 0.000000 19 H 3.656961 2.068838 3.982822 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.134070 0.382871 -0.279616 2 6 0 2.067789 1.258805 -0.045502 3 6 0 0.801179 0.754141 0.252481 4 6 0 0.594079 -0.644614 0.294007 5 6 0 1.663445 -1.515378 0.061500 6 6 0 2.932101 -0.997658 -0.222813 7 1 0 -0.177879 2.716537 0.243742 8 1 0 4.120323 0.780592 -0.513229 9 1 0 2.228958 2.335021 -0.099301 10 6 0 -0.375091 1.656935 0.513181 11 6 0 -0.773986 -1.131312 0.604508 12 1 0 1.514897 -2.592014 0.105817 13 1 0 3.764649 -1.677197 -0.402506 14 1 0 -1.025611 -0.924315 1.669094 15 16 0 -1.943348 -0.317269 -0.517052 16 8 0 -3.266825 -0.508419 0.075386 17 8 0 -1.485036 1.317359 -0.314891 18 1 0 -0.886241 -2.229895 0.545855 19 1 0 -0.692147 1.613325 1.572918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3581704 0.7009961 0.5736878 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 340.8873507690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001540 -0.000344 -0.000049 Ang= -0.18 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) = -0.765567511123E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9978 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 0.000090600 0.000721445 -0.000316161 2 6 0.000675483 0.000791285 0.000157905 3 6 -0.001899196 -0.002378142 -0.000813351 4 6 -0.001737913 0.002664191 0.001624854 5 6 0.000833225 -0.000087771 -0.000481220 6 6 -0.000110520 -0.000957528 0.000008958 7 1 -0.000683027 -0.000754133 -0.000448125 8 1 0.000046208 0.000047913 0.000244847 9 1 0.000160996 0.000056996 0.000153008 10 6 0.001548829 0.000216774 0.000956854 11 6 0.006620473 -0.004183605 0.007826557 12 1 -0.000129013 -0.000201081 -0.000194875 13 1 -0.000046527 -0.000020392 0.000028590 14 1 -0.000747325 0.000710888 -0.000423898 15 16 -0.007145644 0.005323370 -0.004923544 16 8 0.001979640 0.000792799 0.000891274 17 8 0.000317959 -0.003076384 -0.002433079 18 1 0.000436235 0.000253799 -0.002633909 19 1 -0.000210483 0.000079577 0.000775318 ------------------------------------------------------------------- Cartesian Forces: Max 0.007826557 RMS 0.002244825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007276025 RMS 0.000974966 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -4.47D-04 DEPred=-3.54D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 3.5556D+00 7.1069D-01 Trust test= 1.26D+00 RLast= 2.37D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00313 0.00710 0.01462 0.01722 0.01919 Eigenvalues --- 0.02073 0.02086 0.02091 0.02125 0.02128 Eigenvalues --- 0.02150 0.04837 0.07179 0.07409 0.07461 Eigenvalues --- 0.08521 0.11118 0.11684 0.12075 0.12957 Eigenvalues --- 0.15987 0.16000 0.16004 0.16034 0.16510 Eigenvalues --- 0.20023 0.21964 0.22029 0.22733 0.23577 Eigenvalues --- 0.24574 0.28959 0.31508 0.32210 0.32591 Eigenvalues --- 0.33209 0.33588 0.34838 0.34904 0.34947 Eigenvalues --- 0.35008 0.35963 0.39697 0.41481 0.42941 Eigenvalues --- 0.43885 0.45772 0.46221 0.49012 0.56748 Eigenvalues --- 0.91418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.23941082D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36203 -0.44456 0.08253 Iteration 1 RMS(Cart)= 0.03603888 RMS(Int)= 0.00117565 Iteration 2 RMS(Cart)= 0.00137808 RMS(Int)= 0.00026233 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00026233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64496 0.00005 0.00022 0.00034 0.00060 2.64555 R2 2.63878 0.00077 -0.00099 -0.00044 -0.00137 2.63740 R3 2.05750 0.00001 -0.00005 -0.00031 -0.00036 2.05715 R4 2.63736 0.00107 -0.00019 -0.00036 -0.00056 2.63679 R5 2.05894 0.00007 0.00012 -0.00032 -0.00020 2.05874 R6 2.67323 -0.00185 -0.00103 -0.00010 -0.00117 2.67207 R7 2.84503 -0.00072 0.00031 -0.00043 -0.00004 2.84499 R8 2.64280 0.00089 0.00003 0.00043 0.00043 2.64323 R9 2.80603 -0.00129 -0.00077 -0.00146 -0.00229 2.80374 R10 2.64451 -0.00015 0.00028 0.00004 0.00034 2.64485 R11 2.05553 0.00021 0.00013 0.00019 0.00032 2.05585 R12 2.05902 -0.00003 -0.00006 -0.00042 -0.00048 2.05854 R13 2.09942 -0.00073 0.00023 -0.00132 -0.00109 2.09833 R14 2.69443 0.00108 -0.00023 0.00238 0.00232 2.69675 R15 2.09194 0.00080 0.00008 0.00025 0.00034 2.09228 R16 2.10389 -0.00009 -0.00280 -0.00432 -0.00712 2.09677 R17 3.42660 0.00728 -0.00722 0.01203 0.00464 3.43123 R18 2.08977 -0.00016 0.00219 0.00203 0.00422 2.09399 R19 2.76386 -0.00156 0.00163 0.00111 0.00274 2.76659 R20 3.23078 -0.00306 -0.00037 -0.01106 -0.01142 3.21937 A1 2.09639 -0.00016 -0.00055 0.00015 -0.00038 2.09601 A2 2.09135 0.00004 -0.00032 -0.00126 -0.00159 2.08976 A3 2.09542 0.00013 0.00087 0.00111 0.00197 2.09739 A4 2.09533 -0.00014 0.00104 -0.00117 -0.00019 2.09514 A5 2.09118 -0.00005 -0.00096 -0.00048 -0.00142 2.08976 A6 2.09667 0.00019 -0.00007 0.00166 0.00162 2.09829 A7 2.09057 0.00034 -0.00034 0.00208 0.00175 2.09232 A8 2.12847 -0.00063 -0.00457 0.00219 -0.00215 2.12631 A9 2.06402 0.00029 0.00486 -0.00449 0.00003 2.06404 A10 2.09305 0.00001 -0.00073 -0.00173 -0.00237 2.09068 A11 2.05456 0.00012 0.00533 0.00284 0.00774 2.06231 A12 2.13551 -0.00012 -0.00462 -0.00112 -0.00543 2.13008 A13 2.09051 0.00017 0.00120 0.00056 0.00168 2.09219 A14 2.10028 -0.00014 0.00022 0.00092 0.00118 2.10146 A15 2.09239 -0.00002 -0.00142 -0.00149 -0.00287 2.08952 A16 2.10034 -0.00020 -0.00066 0.00022 -0.00043 2.09991 A17 2.09366 0.00015 0.00093 0.00115 0.00207 2.09573 A18 2.08918 0.00005 -0.00027 -0.00136 -0.00164 2.08754 A19 1.97278 0.00020 -0.00296 0.00323 0.00035 1.97312 A20 1.94424 0.00044 0.00542 -0.01811 -0.01292 1.93132 A21 1.94541 0.00003 -0.00110 0.00677 0.00567 1.95108 A22 1.79721 -0.00095 0.00314 0.00182 0.00518 1.80239 A23 1.89714 0.00010 -0.00100 0.00094 -0.00008 1.89707 A24 1.90036 0.00011 -0.00336 0.00526 0.00186 1.90221 A25 1.92542 0.00024 0.00423 0.00379 0.00825 1.93367 A26 1.89407 -0.00020 0.00693 0.01130 0.01720 1.91126 A27 1.99111 0.00013 -0.00523 -0.00244 -0.00731 1.98380 A28 1.94145 -0.00068 0.00173 -0.00627 -0.00475 1.93670 A29 1.78490 0.00112 -0.00398 0.00451 0.00040 1.78531 A30 1.92593 -0.00059 -0.00414 -0.01190 -0.01547 1.91046 A31 1.84870 -0.00097 -0.00003 -0.01241 -0.01205 1.83665 A32 1.75505 -0.00107 0.00416 0.00432 0.00698 1.76203 A33 1.89615 0.00023 -0.00676 0.00443 -0.00208 1.89407 A34 2.10025 0.00063 0.00447 -0.00122 0.00214 2.10239 D1 0.00600 0.00005 0.00010 0.00412 0.00426 0.01026 D2 -3.13264 0.00008 -0.00038 0.00232 0.00196 -3.13068 D3 3.14002 0.00007 0.00017 0.00415 0.00434 -3.13883 D4 0.00137 0.00009 -0.00031 0.00235 0.00204 0.00342 D5 0.00549 -0.00019 0.00064 -0.00445 -0.00381 0.00168 D6 -3.13835 -0.00008 0.00217 -0.00062 0.00152 -3.13683 D7 -3.12850 -0.00020 0.00058 -0.00447 -0.00387 -3.13238 D8 0.01084 -0.00009 0.00210 -0.00064 0.00146 0.01229 D9 -0.01916 0.00029 -0.00107 0.00223 0.00113 -0.01803 D10 3.14036 0.00024 0.00113 0.01695 0.01811 -3.12472 D11 3.11948 0.00027 -0.00058 0.00403 0.00344 3.12292 D12 -0.00419 0.00022 0.00162 0.01876 0.02041 0.01622 D13 0.02100 -0.00053 0.00130 -0.00833 -0.00705 0.01395 D14 -3.13296 -0.00032 -0.00274 -0.00829 -0.01093 3.13930 D15 -3.13785 -0.00049 -0.00080 -0.02245 -0.02345 3.12188 D16 -0.00863 -0.00028 -0.00484 -0.02242 -0.02733 -0.03596 D17 0.20303 0.00038 0.01516 -0.02294 -0.00773 0.19530 D18 2.21673 -0.00041 0.02078 -0.03048 -0.00945 2.20728 D19 -1.93995 0.00007 0.01953 -0.03172 -0.01222 -1.95216 D20 -2.92091 0.00032 0.01732 -0.00849 0.00897 -2.91194 D21 -0.90721 -0.00046 0.02294 -0.01603 0.00724 -0.89996 D22 1.21930 0.00002 0.02169 -0.01727 0.00448 1.22378 D23 -0.00961 0.00040 -0.00056 0.00805 0.00753 -0.00208 D24 3.12629 0.00030 -0.00066 0.00684 0.00624 3.13253 D25 -3.13825 0.00019 0.00366 0.00798 0.01147 -3.12678 D26 -0.00234 0.00009 0.00356 0.00677 0.01018 0.00784 D27 -1.22140 0.00044 -0.02111 -0.00513 -0.02647 -1.24787 D28 0.90966 -0.00038 -0.01213 -0.00320 -0.01566 0.89400 D29 3.06451 -0.00120 -0.01580 -0.01180 -0.02791 3.03659 D30 1.90751 0.00065 -0.02525 -0.00510 -0.03042 1.87709 D31 -2.24462 -0.00017 -0.01627 -0.00317 -0.01961 -2.26423 D32 -0.08977 -0.00099 -0.01994 -0.01176 -0.03186 -0.12163 D33 -0.00360 -0.00005 -0.00040 -0.00166 -0.00212 -0.00572 D34 3.14024 -0.00016 -0.00193 -0.00549 -0.00743 3.13281 D35 -3.13953 0.00005 -0.00031 -0.00047 -0.00085 -3.14038 D36 0.00431 -0.00005 -0.00184 -0.00430 -0.00616 -0.00185 D37 0.78469 0.00020 -0.01733 0.09595 0.07848 0.86317 D38 2.90406 0.00009 -0.01628 0.09166 0.07541 2.97947 D39 -1.36772 -0.00021 -0.01721 0.09581 0.07864 -1.28909 D40 -2.85293 0.00100 0.02089 0.06161 0.08256 -2.77037 D41 -0.88011 0.00051 0.01515 0.06410 0.07907 -0.80104 D42 -0.73167 0.00073 0.03162 0.06985 0.10136 -0.63031 D43 1.24115 0.00025 0.02588 0.07233 0.09787 1.33902 D44 1.23677 0.00137 0.02537 0.06490 0.09045 1.32722 D45 -3.07359 0.00089 0.01963 0.06738 0.08696 -2.98663 D46 0.06177 -0.00050 0.00010 -0.10940 -0.10940 -0.04764 D47 1.99803 -0.00196 -0.00028 -0.11980 -0.12040 1.87763 Item Value Threshold Converged? Maximum Force 0.007276 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.233606 0.001800 NO RMS Displacement 0.035872 0.001200 NO Predicted change in Energy=-4.483990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268716 -0.034043 -0.054190 2 6 0 -1.347932 0.833251 0.153178 3 6 0 -2.617368 0.317982 0.417714 4 6 0 -2.816009 -1.081515 0.454268 5 6 0 -1.734513 -1.942638 0.241433 6 6 0 -0.462417 -1.415451 -0.008979 7 1 0 -3.612230 2.271131 0.353594 8 1 0 0.720032 0.373416 -0.257647 9 1 0 -1.192145 1.910483 0.106471 10 6 0 -3.810001 1.212920 0.625705 11 6 0 -4.180651 -1.587793 0.741885 12 1 0 -1.874289 -3.020987 0.275669 13 1 0 0.378376 -2.090039 -0.165966 14 1 0 -4.448300 -1.416623 1.804992 15 16 0 -5.372339 -0.781894 -0.365941 16 8 0 -6.669619 -0.920459 0.298297 17 8 0 -4.875310 0.843403 -0.248978 18 1 0 -4.275659 -2.687884 0.648903 19 1 0 -4.173271 1.177234 1.670992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399967 0.000000 3 C 2.421318 1.395331 0.000000 4 C 2.800790 2.431508 1.413996 0.000000 5 C 2.424600 2.804067 2.433292 1.398737 0.000000 6 C 1.395654 2.422208 2.798333 2.421881 1.399594 7 H 4.081568 2.689742 2.192864 3.447366 4.614569 8 H 1.088595 2.157939 3.405498 3.889374 3.411448 9 H 2.158637 1.089440 2.159673 3.421980 3.893445 10 C 3.815478 2.535589 1.505506 2.506360 3.796427 11 C 4.283820 3.772576 2.486146 1.483674 2.521895 12 H 3.407125 3.891941 3.423603 2.163397 1.087909 13 H 2.158318 3.409928 3.887637 3.406744 2.156850 14 H 4.778808 4.171655 2.878491 2.145024 3.175854 15 S 5.167536 4.367382 3.068177 2.701358 3.866523 16 O 6.471594 5.605079 4.238955 3.860126 5.040173 17 O 4.693459 3.550243 2.412229 2.905268 4.226953 18 H 4.857242 4.606052 3.440728 2.179193 2.679336 19 H 4.437228 3.225620 2.174823 2.902502 4.210080 6 7 8 9 10 6 C 0.000000 7 H 4.862475 0.000000 8 H 2.158718 4.769007 0.000000 9 H 3.407002 2.459257 2.480237 0.000000 10 C 4.303194 1.110391 4.691084 2.758508 0.000000 11 C 3.797205 3.919843 5.372346 4.644659 2.827521 12 H 2.156885 5.570729 4.305450 4.981299 4.668562 13 H 1.089333 5.934195 2.488723 4.306382 5.392474 14 H 4.379242 4.050322 5.845543 4.955518 2.951719 15 S 4.963482 3.596759 6.201890 4.994605 2.720945 16 O 6.234484 4.420060 7.522640 6.168772 3.582725 17 O 4.963229 1.999218 5.615052 3.851066 1.427059 18 H 4.073415 5.011903 5.928770 5.563027 3.928568 19 H 4.828535 1.801920 5.320731 3.445648 1.107187 11 12 13 14 15 11 C 0.000000 12 H 2.755124 0.000000 13 H 4.675593 2.477136 0.000000 14 H 1.109564 3.396814 5.256897 0.000000 15 S 1.815729 4.202565 5.901013 2.443293 0.000000 16 O 2.614778 5.235257 7.159447 2.729572 1.464018 17 O 2.715709 4.920863 6.017739 3.083642 1.703616 18 H 1.108094 2.452924 4.762506 1.726978 2.421862 19 H 2.916962 4.985710 5.896352 2.611837 3.070023 16 17 18 19 16 O 0.000000 17 O 2.574930 0.000000 18 H 2.996291 3.692663 0.000000 19 H 3.537847 2.071373 3.999286 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142665 0.393380 -0.243948 2 6 0 2.070475 1.262975 -0.011312 3 6 0 0.801000 0.750303 0.258038 4 6 0 0.594988 -0.648515 0.273954 5 6 0 1.669436 -1.511863 0.035929 6 6 0 2.941784 -0.987519 -0.219134 7 1 0 -0.183624 2.709558 0.235969 8 1 0 4.131504 0.798774 -0.451055 9 1 0 2.231743 2.339971 -0.042161 10 6 0 -0.384440 1.648137 0.492926 11 6 0 -0.769398 -1.152063 0.567518 12 1 0 1.524043 -2.589860 0.054123 13 1 0 3.777156 -1.663974 -0.395789 14 1 0 -1.025103 -0.996782 1.635991 15 16 0 -1.967973 -0.321842 -0.514620 16 8 0 -3.259074 -0.464222 0.160757 17 8 0 -1.460757 1.298640 -0.376494 18 1 0 -0.871460 -2.249967 0.457699 19 1 0 -0.737090 1.597396 1.541222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780154 0.6985898 0.5724358 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 340.9794463309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001445 -0.000090 -0.000002 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773282493058E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024254 0.001410918 -0.000254231 2 6 0.001280876 0.000550712 0.000279932 3 6 -0.002494336 -0.001702701 -0.001207751 4 6 -0.001149256 0.002493317 0.001707184 5 6 0.001236005 -0.000365939 -0.000357901 6 6 -0.000382783 -0.001416014 0.000356820 7 1 -0.000914251 -0.000790122 -0.000687361 8 1 0.000177483 -0.000063571 0.000153275 9 1 0.000000476 0.000097028 0.000084748 10 6 0.001306032 -0.000336829 0.001566707 11 6 0.005679546 -0.005864476 0.004622743 12 1 -0.000261783 -0.000109604 -0.000092708 13 1 0.000105576 0.000034800 -0.000231755 14 1 -0.000596714 0.001444035 0.001239288 15 16 -0.007342740 0.005678769 -0.003396768 16 8 0.002086728 0.000291205 0.000063802 17 8 0.000651137 -0.002204558 -0.002339514 18 1 0.000555346 0.000759231 -0.002079504 19 1 0.000038402 0.000093799 0.000572996 ------------------------------------------------------------------- Cartesian Forces: Max 0.007342740 RMS 0.002077712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007039074 RMS 0.000934572 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -7.71D-04 DEPred=-4.48D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 3.5556D+00 9.5757D-01 Trust test= 1.72D+00 RLast= 3.19D-01 DXMaxT set to 2.11D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00599 0.01403 0.01756 0.01879 Eigenvalues --- 0.02072 0.02086 0.02094 0.02125 0.02126 Eigenvalues --- 0.02168 0.04898 0.06516 0.07237 0.07594 Eigenvalues --- 0.08586 0.11245 0.11678 0.12022 0.12995 Eigenvalues --- 0.15966 0.16000 0.16012 0.16121 0.16170 Eigenvalues --- 0.20002 0.21723 0.22013 0.22654 0.23472 Eigenvalues --- 0.24536 0.27016 0.31576 0.32190 0.32611 Eigenvalues --- 0.33433 0.33834 0.34837 0.34902 0.34940 Eigenvalues --- 0.35008 0.35741 0.39623 0.41475 0.43223 Eigenvalues --- 0.44662 0.45776 0.46333 0.49271 0.57533 Eigenvalues --- 0.91506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.66297144D-04. DidBck=F Rises=F En-DIIS coefs: 0.94616 0.00000 0.00000 0.05384 Iteration 1 RMS(Cart)= 0.08097212 RMS(Int)= 0.03028480 Iteration 2 RMS(Cart)= 0.03320820 RMS(Int)= 0.00336692 Iteration 3 RMS(Cart)= 0.00140440 RMS(Int)= 0.00311506 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00311506 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00311506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64555 -0.00005 -0.00035 0.00134 0.00136 2.64691 R2 2.63740 0.00125 0.00042 -0.00027 0.00083 2.63823 R3 2.05715 0.00011 0.00002 -0.00031 -0.00028 2.05687 R4 2.63679 0.00140 0.00052 0.00142 0.00162 2.63841 R5 2.05874 0.00009 0.00000 -0.00034 -0.00034 2.05840 R6 2.67207 -0.00149 -0.00039 -0.00389 -0.00384 2.66823 R7 2.84499 -0.00081 -0.00022 -0.00305 -0.00249 2.84251 R8 2.64323 0.00112 0.00041 0.00353 0.00358 2.64681 R9 2.80374 -0.00069 -0.00026 -0.00548 -0.00543 2.79831 R10 2.64485 -0.00015 -0.00038 0.00091 0.00086 2.64571 R11 2.05585 0.00014 0.00003 0.00085 0.00088 2.05673 R12 2.05854 0.00009 0.00003 -0.00055 -0.00052 2.05802 R13 2.09833 -0.00075 0.00000 -0.00507 -0.00507 2.09326 R14 2.69675 0.00074 0.00014 0.00704 0.00696 2.70371 R15 2.09228 0.00053 0.00026 -0.00026 0.00000 2.09228 R16 2.09677 0.00155 0.00039 -0.01072 -0.01033 2.08644 R17 3.43123 0.00704 0.00288 0.02424 0.02646 3.45769 R18 2.09399 -0.00063 -0.00078 0.00702 0.00624 2.10024 R19 2.76659 -0.00185 -0.00057 0.00599 0.00542 2.77202 R20 3.21937 -0.00251 0.00015 -0.04144 -0.04230 3.17706 A1 2.09601 -0.00017 -0.00001 -0.00187 -0.00161 2.09440 A2 2.08976 0.00020 0.00030 -0.00189 -0.00172 2.08804 A3 2.09739 -0.00003 -0.00029 0.00375 0.00333 2.10071 A4 2.09514 -0.00004 0.00013 -0.00003 -0.00066 2.09448 A5 2.08976 0.00005 0.00014 -0.00248 -0.00196 2.08780 A6 2.09829 -0.00001 -0.00026 0.00250 0.00262 2.10091 A7 2.09232 0.00016 -0.00020 0.00513 0.00522 2.09754 A8 2.12631 -0.00050 -0.00108 -0.00528 -0.00302 2.12329 A9 2.06404 0.00034 0.00130 -0.00093 -0.00375 2.06030 A10 2.09068 0.00012 0.00011 -0.00697 -0.00640 2.08428 A11 2.06231 -0.00008 -0.00015 0.02334 0.01951 2.08181 A12 2.13008 -0.00003 0.00004 -0.01655 -0.01329 2.11680 A13 2.09219 0.00009 0.00004 0.00513 0.00434 2.09653 A14 2.10146 -0.00027 -0.00045 0.00032 0.00029 2.10175 A15 2.08952 0.00018 0.00041 -0.00544 -0.00461 2.08490 A16 2.09991 -0.00015 -0.00007 -0.00116 -0.00100 2.09891 A17 2.09573 -0.00005 -0.00027 0.00344 0.00305 2.09878 A18 2.08754 0.00020 0.00034 -0.00229 -0.00206 2.08548 A19 1.97312 0.00021 -0.00047 0.00500 0.00638 1.97950 A20 1.93132 0.00072 0.00300 -0.04619 -0.04874 1.88259 A21 1.95108 -0.00007 -0.00044 0.01977 0.01968 1.97077 A22 1.80239 -0.00132 -0.00126 0.00278 0.00516 1.80755 A23 1.89707 0.00016 0.00024 0.00237 0.00206 1.89913 A24 1.90221 0.00021 -0.00119 0.01573 0.01452 1.91673 A25 1.93367 -0.00020 -0.00034 0.01169 0.01446 1.94813 A26 1.91126 -0.00011 -0.00266 0.05568 0.04390 1.95516 A27 1.98380 -0.00001 0.00110 -0.01910 -0.01511 1.96869 A28 1.93670 -0.00063 -0.00088 -0.02596 -0.02607 1.91063 A29 1.78531 0.00116 0.00259 0.01386 0.01492 1.80023 A30 1.91046 -0.00017 0.00035 -0.04188 -0.03712 1.87334 A31 1.83665 -0.00064 0.00067 -0.03713 -0.03407 1.80258 A32 1.76203 -0.00093 -0.00128 0.01971 0.00070 1.76273 A33 1.89407 0.00050 -0.00022 0.00783 0.01070 1.90476 A34 2.10239 0.00036 0.00068 -0.00339 -0.02041 2.08198 D1 0.01026 0.00000 -0.00030 0.00590 0.00604 0.01631 D2 -3.13068 0.00007 -0.00015 0.00725 0.00738 -3.12329 D3 -3.13883 -0.00001 0.00004 0.00462 0.00489 -3.13394 D4 0.00342 0.00006 0.00019 0.00597 0.00623 0.00964 D5 0.00168 -0.00014 -0.00045 -0.01160 -0.01193 -0.01025 D6 -3.13683 -0.00017 -0.00047 -0.00851 -0.00926 3.13709 D7 -3.13238 -0.00013 -0.00080 -0.01029 -0.01075 3.14006 D8 0.01229 -0.00015 -0.00082 -0.00720 -0.00808 0.00422 D9 -0.01803 0.00029 0.00135 0.01381 0.01462 -0.00341 D10 -3.12472 0.00014 -0.00148 0.05090 0.04999 -3.07473 D11 3.12292 0.00021 0.00120 0.01245 0.01326 3.13618 D12 0.01622 0.00007 -0.00163 0.04954 0.04864 0.06486 D13 0.01395 -0.00044 -0.00165 -0.02806 -0.02942 -0.01547 D14 3.13930 -0.00023 -0.00078 -0.04021 -0.03917 3.10013 D15 3.12188 -0.00032 0.00110 -0.06394 -0.06353 3.05835 D16 -0.03596 -0.00010 0.00197 -0.07608 -0.07328 -0.10924 D17 0.19530 0.00057 0.00718 -0.00397 0.00435 0.19964 D18 2.20728 -0.00048 0.00725 -0.02737 -0.01642 2.19085 D19 -1.95216 0.00025 0.00755 -0.02606 -0.01896 -1.97112 D20 -2.91194 0.00043 0.00438 0.03242 0.03882 -2.87312 D21 -0.89996 -0.00062 0.00446 0.00903 0.01805 -0.88191 D22 1.22378 0.00011 0.00475 0.01034 0.01552 1.23930 D23 -0.00208 0.00031 0.00091 0.02248 0.02362 0.02153 D24 3.13253 0.00027 0.00052 0.02419 0.02511 -3.12555 D25 -3.12678 0.00009 0.00000 0.03473 0.03325 -3.09353 D26 0.00784 0.00005 -0.00039 0.03644 0.03474 0.04258 D27 -1.24787 0.00034 0.00373 -0.07968 -0.07695 -1.32482 D28 0.89400 -0.00066 0.00075 -0.06680 -0.06914 0.82486 D29 3.03659 -0.00097 -0.00004 -0.09292 -0.09567 2.94092 D30 1.87709 0.00056 0.00463 -0.09201 -0.08681 1.79028 D31 -2.26423 -0.00044 0.00164 -0.07913 -0.07900 -2.34323 D32 -0.12163 -0.00075 0.00086 -0.10525 -0.10553 -0.22717 D33 -0.00572 -0.00002 0.00014 -0.00274 -0.00308 -0.00880 D34 3.13281 0.00000 0.00016 -0.00580 -0.00572 3.12709 D35 -3.14038 0.00002 0.00053 -0.00446 -0.00458 3.13823 D36 -0.00185 0.00005 0.00055 -0.00752 -0.00722 -0.00907 D37 0.86317 0.00044 -0.01724 0.27245 0.25249 1.11567 D38 2.97947 0.00029 -0.01704 0.25667 0.23905 -3.06467 D39 -1.28909 -0.00009 -0.01785 0.26743 0.25034 -1.03875 D40 -2.77037 0.00071 -0.00962 0.26681 0.25852 -2.51185 D41 -0.80104 0.00069 -0.01013 0.27070 0.25950 -0.54155 D42 -0.63031 -0.00004 -0.01227 0.30221 0.28915 -0.34116 D43 1.33902 -0.00006 -0.01278 0.30610 0.29012 1.62914 D44 1.32722 0.00092 -0.00945 0.28151 0.27395 1.60118 D45 -2.98663 0.00090 -0.00996 0.28539 0.27493 -2.71170 D46 -0.04764 -0.00053 0.01837 -0.37234 -0.35143 -0.39906 D47 1.87763 -0.00148 0.01849 -0.40233 -0.38532 1.49232 Item Value Threshold Converged? Maximum Force 0.007039 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.681841 0.001800 NO RMS Displacement 0.109998 0.001200 NO Predicted change in Energy=-1.087676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259078 -0.024378 0.001718 2 6 0 -1.346042 0.837479 0.195702 3 6 0 -2.622073 0.314024 0.412691 4 6 0 -2.821914 -1.083578 0.433251 5 6 0 -1.733240 -1.937523 0.215700 6 6 0 -0.454836 -1.406672 0.005892 7 1 0 -3.634224 2.253841 0.249467 8 1 0 0.734310 0.390113 -0.159810 9 1 0 -1.189168 1.915168 0.174200 10 6 0 -3.828715 1.202960 0.540738 11 6 0 -4.173402 -1.617796 0.717628 12 1 0 -1.871514 -3.017074 0.213195 13 1 0 0.386689 -2.080451 -0.148711 14 1 0 -4.421061 -1.547331 1.791279 15 16 0 -5.465868 -0.771990 -0.263219 16 8 0 -6.605046 -0.714201 0.659112 17 8 0 -4.800168 0.764474 -0.413743 18 1 0 -4.258845 -2.706169 0.509423 19 1 0 -4.268166 1.189601 1.556889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400685 0.000000 3 C 2.422222 1.396189 0.000000 4 C 2.806466 2.434149 1.411966 0.000000 5 C 2.424678 2.801956 2.428640 1.400630 0.000000 6 C 1.396093 2.422083 2.796997 2.426949 1.400049 7 H 4.079617 2.691607 2.194079 3.439766 4.602436 8 H 1.088446 2.157404 3.405709 3.894896 3.412873 9 H 2.157929 1.089260 2.161888 3.424243 3.891140 10 C 3.813031 2.533039 1.504190 2.500691 3.789367 11 C 4.286424 3.780839 2.496304 1.480803 2.511682 12 H 3.406010 3.890245 3.420431 2.165663 1.088373 13 H 2.160342 3.411054 3.886043 3.409922 2.155764 14 H 4.779541 4.205820 2.932832 2.148622 3.139918 15 S 5.266856 4.446792 3.118244 2.751845 3.939587 16 O 6.417112 5.502688 4.120927 3.807826 5.042581 17 O 4.627785 3.508238 2.372761 2.836579 4.135582 18 H 4.842303 4.597856 3.436560 2.168727 2.656270 19 H 4.468230 3.242780 2.187566 2.919169 4.243058 6 7 8 9 10 6 C 0.000000 7 H 4.854605 0.000000 8 H 2.161010 4.767083 0.000000 9 H 3.406199 2.469548 2.477322 0.000000 10 C 4.298755 1.107708 4.687503 2.758405 0.000000 11 C 3.791948 3.936935 5.374684 4.656479 2.847238 12 H 2.154843 5.557968 4.305622 4.979371 4.663326 13 H 1.089057 5.925569 2.494925 4.307269 5.387555 14 H 4.351819 4.176746 5.842798 5.004895 3.078770 15 S 5.058229 3.573992 6.308993 5.069745 2.688316 16 O 6.223447 4.219344 7.467014 6.039905 3.376023 17 O 4.875641 2.004367 5.552934 3.835244 1.430743 18 H 4.051261 5.005939 5.913242 5.558062 3.932847 19 H 4.867002 1.801067 5.348925 3.452319 1.107185 11 12 13 14 15 11 C 0.000000 12 H 2.740642 0.000000 13 H 4.664656 2.471380 0.000000 14 H 1.104096 3.339264 5.211740 0.000000 15 S 1.829731 4.264593 5.998133 2.431817 0.000000 16 O 2.594764 5.282839 7.169628 2.597248 1.466888 17 O 2.710728 4.823917 5.921767 3.217185 1.681230 18 H 1.111398 2.425646 4.733460 1.735619 2.407266 19 H 2.931692 5.024497 5.938853 2.751202 2.931743 16 17 18 19 16 O 0.000000 17 O 2.568089 0.000000 18 H 3.081396 3.631891 0.000000 19 H 3.145072 2.084982 4.034141 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.156488 0.434695 -0.136391 2 6 0 2.061359 1.279499 0.084776 3 6 0 0.786657 0.738226 0.262268 4 6 0 0.596426 -0.660083 0.215454 5 6 0 1.693478 -1.495876 -0.028866 6 6 0 2.970418 -0.947534 -0.198813 7 1 0 -0.237187 2.676928 0.177660 8 1 0 4.148709 0.862705 -0.266855 9 1 0 2.210887 2.358016 0.115265 10 6 0 -0.427581 1.612375 0.417437 11 6 0 -0.754415 -1.215738 0.458875 12 1 0 1.562834 -2.575013 -0.083203 13 1 0 3.818361 -1.607897 -0.374760 14 1 0 -1.014742 -1.196991 1.531677 15 16 0 -2.041572 -0.333555 -0.496582 16 8 0 -3.191530 -0.326208 0.414078 17 8 0 -1.385024 1.212544 -0.567684 18 1 0 -0.829834 -2.293759 0.199280 19 1 0 -0.878440 1.548825 1.426667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267128 0.6949425 0.5735936 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5921110350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001141 -0.000272 -0.001589 Ang= -0.23 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) = -0.785030259377E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881278 0.001858355 0.000211688 2 6 0.002165682 -0.000756526 -0.000005879 3 6 -0.001399570 0.000234415 -0.000429183 4 6 0.000905963 0.001211514 0.001766285 5 6 0.002185346 -0.000351724 -0.000244957 6 6 -0.001504332 -0.001279975 0.000507309 7 1 -0.000372359 -0.000028861 -0.000647220 8 1 0.000178688 -0.000351536 0.000048489 9 1 -0.000326962 0.000024929 0.000013982 10 6 0.002203969 0.000171280 0.001400056 11 6 0.001091668 -0.008251326 -0.003316146 12 1 -0.000342687 0.000171087 0.000313917 13 1 0.000254956 0.000268063 -0.000330089 14 1 0.000341408 0.001791278 0.003928364 15 16 -0.004795270 0.002387212 0.000138013 16 8 0.000663075 -0.000278380 -0.001294404 17 8 -0.001758012 0.001609432 -0.001753796 18 1 0.000966913 0.001490319 -0.000286940 19 1 0.000422801 0.000080441 -0.000019486 ------------------------------------------------------------------- Cartesian Forces: Max 0.008251326 RMS 0.001759883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005158542 RMS 0.000887431 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.17D-03 DEPred=-1.09D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-01 DXNew= 3.5556D+00 2.9846D+00 Trust test= 1.08D+00 RLast= 9.95D-01 DXMaxT set to 2.98D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00605 0.01405 0.01760 0.01873 Eigenvalues --- 0.02071 0.02086 0.02094 0.02124 0.02126 Eigenvalues --- 0.02167 0.04905 0.06068 0.07188 0.07776 Eigenvalues --- 0.08733 0.11444 0.11693 0.11794 0.13106 Eigenvalues --- 0.15663 0.16000 0.16009 0.16019 0.16198 Eigenvalues --- 0.19493 0.21858 0.22033 0.22591 0.23047 Eigenvalues --- 0.24564 0.26495 0.31788 0.32182 0.32626 Eigenvalues --- 0.33447 0.33848 0.34837 0.34900 0.34937 Eigenvalues --- 0.35009 0.35527 0.39223 0.41458 0.42935 Eigenvalues --- 0.43871 0.45784 0.46313 0.49905 0.57605 Eigenvalues --- 0.91427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.56170393D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23213 -2.30575 2.28751 -0.90023 0.68634 Iteration 1 RMS(Cart)= 0.05238533 RMS(Int)= 0.01272379 Iteration 2 RMS(Cart)= 0.00992023 RMS(Int)= 0.00582209 Iteration 3 RMS(Cart)= 0.00019088 RMS(Int)= 0.00582014 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00582014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64691 -0.00117 -0.00356 -0.00230 -0.00640 2.64051 R2 2.63823 0.00076 0.00436 -0.00046 0.00278 2.64101 R3 2.05687 0.00002 0.00062 -0.00055 0.00007 2.05693 R4 2.63841 0.00087 0.00590 0.00057 0.00706 2.64547 R5 2.05840 -0.00002 0.00049 0.00000 0.00049 2.05890 R6 2.66823 0.00059 -0.00493 0.00124 -0.00580 2.66243 R7 2.84251 0.00017 -0.00198 -0.00061 -0.00354 2.83897 R8 2.64681 0.00082 0.00414 0.00064 0.00532 2.65213 R9 2.79831 0.00138 -0.00175 0.00395 0.00003 2.79834 R10 2.64571 -0.00113 -0.00339 -0.00223 -0.00621 2.63950 R11 2.05673 -0.00013 0.00028 -0.00016 0.00011 2.05684 R12 2.05802 0.00008 0.00077 -0.00052 0.00025 2.05827 R13 2.09326 0.00008 0.00101 0.00210 0.00310 2.09637 R14 2.70371 0.00226 -0.00108 0.00287 0.00466 2.70837 R15 2.09228 -0.00019 0.00216 -0.00001 0.00215 2.09443 R16 2.08644 0.00386 0.00675 0.00295 0.00970 2.09613 R17 3.45769 0.00516 0.01211 0.00283 0.01458 3.47227 R18 2.10024 -0.00148 -0.00818 -0.00124 -0.00942 2.09082 R19 2.77202 -0.00134 -0.00517 -0.00014 -0.00531 2.76671 R20 3.17706 0.00158 0.00863 0.00209 0.01414 3.19120 A1 2.09440 0.00013 -0.00098 0.00035 -0.00112 2.09327 A2 2.08804 0.00033 0.00429 0.00015 0.00469 2.09273 A3 2.10071 -0.00046 -0.00330 -0.00050 -0.00355 2.09717 A4 2.09448 0.00019 0.00345 -0.00045 0.00424 2.09871 A5 2.08780 0.00024 0.00112 0.00025 0.00075 2.08855 A6 2.10091 -0.00043 -0.00458 0.00021 -0.00498 2.09592 A7 2.09754 -0.00045 -0.00415 0.00031 -0.00455 2.09298 A8 2.12329 -0.00018 -0.01705 0.00062 -0.02176 2.10154 A9 2.06030 0.00063 0.02151 -0.00071 0.02814 2.08843 A10 2.08428 -0.00001 0.00183 -0.00110 0.00038 2.08466 A11 2.08181 0.00018 0.00185 0.00326 0.01010 2.09191 A12 2.11680 -0.00017 -0.00363 -0.00205 -0.01034 2.10645 A13 2.09653 -0.00007 0.00120 0.00001 0.00232 2.09885 A14 2.10175 -0.00039 -0.00564 -0.00019 -0.00637 2.09537 A15 2.08490 0.00046 0.00442 0.00017 0.00403 2.08893 A16 2.09891 0.00021 -0.00158 0.00083 -0.00131 2.09760 A17 2.09878 -0.00051 -0.00325 -0.00069 -0.00365 2.09513 A18 2.08548 0.00030 0.00484 -0.00015 0.00497 2.09046 A19 1.97950 0.00029 -0.00956 0.00385 -0.00982 1.96969 A20 1.88259 0.00107 0.04869 -0.00083 0.06289 1.94548 A21 1.97077 -0.00070 -0.01070 -0.00361 -0.01671 1.95406 A22 1.80755 -0.00080 -0.01266 0.00048 -0.02049 1.78706 A23 1.89913 0.00020 0.00087 0.00133 0.00373 1.90285 A24 1.91673 -0.00007 -0.01783 -0.00102 -0.02023 1.89651 A25 1.94813 -0.00152 -0.00422 -0.00777 -0.01476 1.93337 A26 1.95516 0.00006 -0.02818 0.00358 -0.01187 1.94329 A27 1.96869 -0.00019 0.00789 -0.00219 0.00155 1.97024 A28 1.91063 -0.00011 -0.00365 0.00049 -0.00440 1.90623 A29 1.80023 0.00088 0.01978 0.00277 0.02442 1.82465 A30 1.87334 0.00101 0.01039 0.00340 0.00794 1.88128 A31 1.80258 0.00051 0.01718 0.00039 0.01343 1.81601 A32 1.76273 0.00002 -0.01462 0.00177 0.01832 1.78105 A33 1.90476 0.00051 -0.01009 -0.00218 -0.01868 1.88608 A34 2.08198 -0.00045 0.00752 -0.00411 0.04087 2.12285 D1 0.01631 0.00002 -0.00794 0.00514 -0.00351 0.01280 D2 -3.12329 0.00003 -0.00359 -0.00263 -0.00664 -3.12993 D3 -3.13394 -0.00001 -0.00484 0.00559 0.00035 -3.13359 D4 0.00964 0.00001 -0.00049 -0.00218 -0.00278 0.00686 D5 -0.01025 -0.00005 0.00014 -0.00247 -0.00256 -0.01281 D6 3.13709 -0.00014 -0.00465 0.00007 -0.00419 3.13290 D7 3.14006 -0.00003 -0.00298 -0.00293 -0.00647 3.13359 D8 0.00422 -0.00012 -0.00777 -0.00039 -0.00810 -0.00388 D9 -0.00341 0.00006 0.01248 -0.00530 0.00840 0.00499 D10 -3.07473 -0.00007 -0.02850 -0.00903 -0.03867 -3.11340 D11 3.13618 0.00004 0.00811 0.00252 0.01155 -3.13546 D12 0.06486 -0.00008 -0.03286 -0.00121 -0.03552 0.02934 D13 -0.01547 -0.00009 -0.00917 0.00280 -0.00716 -0.02262 D14 3.10013 0.00008 -0.00513 0.00785 -0.00042 3.09971 D15 3.05835 0.00000 0.03066 0.00645 0.03759 3.09594 D16 -0.10924 0.00018 0.03471 0.01150 0.04432 -0.06491 D17 0.19964 0.00030 0.11296 -0.00625 0.10376 0.30340 D18 2.19085 0.00015 0.12291 -0.00407 0.11236 2.30321 D19 -1.97112 0.00036 0.12690 -0.00823 0.11972 -1.85141 D20 -2.87312 0.00022 0.07241 -0.00995 0.05808 -2.81505 D21 -0.88191 0.00007 0.08236 -0.00777 0.06668 -0.81524 D22 1.23930 0.00028 0.08635 -0.01193 0.07403 1.31333 D23 0.02153 0.00006 0.00140 -0.00013 0.00115 0.02268 D24 -3.12555 -0.00001 -0.00020 -0.00171 -0.00236 -3.12790 D25 -3.09353 -0.00012 -0.00272 -0.00536 -0.00596 -3.09949 D26 0.04258 -0.00019 -0.00432 -0.00695 -0.00946 0.03312 D27 -1.32482 -0.00016 0.01652 -0.01500 0.00237 -1.32245 D28 0.82486 -0.00138 -0.00908 -0.01748 -0.02236 0.80249 D29 2.94092 -0.00016 -0.01120 -0.01199 -0.01963 2.92130 D30 1.79028 0.00002 0.02064 -0.00984 0.00936 1.79964 D31 -2.34323 -0.00120 -0.00496 -0.01232 -0.01537 -2.35861 D32 -0.22717 0.00003 -0.00708 -0.00683 -0.01264 -0.23980 D33 -0.00880 0.00001 0.00311 -0.00005 0.00377 -0.00503 D34 3.12709 0.00009 0.00786 -0.00257 0.00536 3.13245 D35 3.13823 0.00008 0.00478 0.00152 0.00729 -3.13767 D36 -0.00907 0.00016 0.00952 -0.00100 0.00888 -0.00019 D37 1.11567 -0.00052 -0.26474 0.01063 -0.25060 0.86506 D38 -3.06467 -0.00009 -0.25902 0.01492 -0.24316 2.97535 D39 -1.03875 -0.00031 -0.27107 0.01625 -0.25768 -1.29643 D40 -2.51185 0.00064 -0.11880 0.01932 -0.10230 -2.61415 D41 -0.54155 0.00135 -0.12972 0.01770 -0.11174 -0.65329 D42 -0.34116 -0.00135 -0.14475 0.01220 -0.13237 -0.47353 D43 1.62914 -0.00064 -0.15567 0.01058 -0.14181 1.48734 D44 1.60118 0.00013 -0.11673 0.01734 -0.10201 1.49917 D45 -2.71170 0.00084 -0.12765 0.01572 -0.11145 -2.82316 D46 -0.39906 0.00004 0.26579 -0.01400 0.24763 -0.15144 D47 1.49232 0.00078 0.27543 -0.01351 0.26409 1.75641 Item Value Threshold Converged? Maximum Force 0.005159 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.273227 0.001800 NO RMS Displacement 0.059239 0.001200 NO Predicted change in Energy=-2.248732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261297 -0.027813 0.000231 2 6 0 -1.348173 0.831261 0.182241 3 6 0 -2.630488 0.311052 0.393987 4 6 0 -2.825890 -1.083766 0.429858 5 6 0 -1.732241 -1.939070 0.224810 6 6 0 -0.456152 -1.411657 0.014145 7 1 0 -3.604183 2.258295 0.188123 8 1 0 0.734557 0.382662 -0.156543 9 1 0 -1.192995 1.909439 0.159696 10 6 0 -3.807413 1.230938 0.554037 11 6 0 -4.173082 -1.632573 0.706818 12 1 0 -1.874160 -3.018133 0.237712 13 1 0 0.388524 -2.082789 -0.135648 14 1 0 -4.419678 -1.544827 1.784721 15 16 0 -5.461730 -0.771861 -0.280482 16 8 0 -6.659004 -0.842470 0.559204 17 8 0 -4.907527 0.823283 -0.269157 18 1 0 -4.249278 -2.715174 0.491585 19 1 0 -4.152152 1.283697 1.606062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397296 0.000000 3 C 2.425476 1.399923 0.000000 4 C 2.806556 2.431521 1.408895 0.000000 5 C 2.422192 2.797151 2.428686 1.403445 0.000000 6 C 1.397564 2.419636 2.799954 2.428166 1.396763 7 H 4.054193 2.669465 2.186829 3.439993 4.596019 8 H 1.088482 2.157262 3.410533 3.895005 3.408953 9 H 2.155559 1.089521 2.162434 3.420324 3.886650 10 C 3.803432 2.519094 1.502319 2.517274 3.803115 11 C 4.286791 3.784940 2.501027 1.480817 2.506786 12 H 3.405839 3.885560 3.417590 2.164367 1.088433 13 H 2.159551 3.407178 3.889141 3.413254 2.155975 14 H 4.772616 4.200938 2.929100 2.142053 3.132263 15 S 5.260885 4.439084 3.105405 2.747639 3.940404 16 O 6.473544 5.581076 4.193669 3.842879 5.058394 17 O 4.731214 3.587872 2.426324 2.908379 4.237574 18 H 4.833977 4.592309 3.433373 2.165949 2.647449 19 H 4.408798 3.177147 2.175001 2.957585 4.260288 6 7 8 9 10 6 C 0.000000 7 H 4.838276 0.000000 8 H 2.160209 4.739352 0.000000 9 H 3.404967 2.436460 2.479216 0.000000 10 C 4.301831 1.109350 4.674825 2.729661 0.000000 11 C 3.787370 3.966302 5.375080 4.661128 2.890805 12 H 2.154413 5.553029 4.304213 4.975042 4.678903 13 H 1.089190 5.906907 2.489704 4.304221 5.390950 14 H 4.343065 4.204509 5.835226 4.998414 3.097470 15 S 5.054894 3.584957 6.304146 5.060160 2.728441 16 O 6.252715 4.368567 7.528479 6.132689 3.525709 17 O 4.988983 1.991751 5.660383 3.893764 1.433207 18 H 4.039172 5.024304 5.903835 5.553203 3.971265 19 H 4.843506 1.805731 5.272434 3.352631 1.108325 11 12 13 14 15 11 C 0.000000 12 H 2.724863 0.000000 13 H 4.660546 2.476692 0.000000 14 H 1.109227 3.323181 5.205385 0.000000 15 S 1.837444 4.264378 5.997081 2.438936 0.000000 16 O 2.612635 5.266080 7.189497 2.647599 1.464078 17 O 2.742839 4.920844 6.042453 3.172436 1.688713 18 H 1.106416 2.407783 4.722556 1.752413 2.417146 19 H 3.051837 5.056419 5.914771 2.846759 3.082103 16 17 18 19 16 O 0.000000 17 O 2.555110 0.000000 18 H 3.052601 3.678681 0.000000 19 H 3.449755 2.073408 4.152404 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167889 0.415837 -0.161122 2 6 0 2.079391 1.267832 0.043111 3 6 0 0.796208 0.740227 0.229822 4 6 0 0.601535 -0.655104 0.217914 5 6 0 1.696940 -1.502556 -0.009178 6 6 0 2.973885 -0.967791 -0.194605 7 1 0 -0.177573 2.692800 0.083434 8 1 0 4.164368 0.831796 -0.298242 9 1 0 2.233974 2.346235 0.057521 10 6 0 -0.382251 1.653691 0.413612 11 6 0 -0.746885 -1.213500 0.468466 12 1 0 1.555671 -2.581515 -0.033177 13 1 0 3.819873 -1.633141 -0.361781 14 1 0 -0.999844 -1.161945 1.547233 15 16 0 -2.030312 -0.320884 -0.497067 16 8 0 -3.232431 -0.420086 0.332746 17 8 0 -1.477255 1.273253 -0.429189 18 1 0 -0.821094 -2.288339 0.216731 19 1 0 -0.733175 1.671096 1.464771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4016009 0.6896889 0.5646275 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 340.5796626015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001762 -0.001399 0.000236 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) = -0.780920873142E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054549 0.001278401 0.000050854 2 6 0.000769186 -0.000037546 -0.000063254 3 6 -0.000943898 0.000442707 -0.001054195 4 6 0.000406905 0.000572363 -0.000107168 5 6 0.000859597 -0.000487250 0.000010238 6 6 -0.000456630 -0.001171018 0.000199725 7 1 -0.000509357 0.000188976 -0.000122421 8 1 0.000112740 -0.000066768 -0.000063525 9 1 -0.000162426 0.000077761 -0.000160738 10 6 -0.003334224 -0.001876006 0.001517881 11 6 -0.000213791 -0.000233189 -0.001358898 12 1 -0.000081124 -0.000022156 0.000113216 13 1 0.000129816 0.000013149 -0.000118704 14 1 0.000008210 0.000081581 0.001188222 15 16 -0.002246995 0.002803634 0.002224823 16 8 0.000702385 -0.000844368 -0.000483126 17 8 0.004988241 -0.000674712 -0.001720627 18 1 -0.000031051 0.000225384 0.000077120 19 1 0.000056967 -0.000270945 -0.000129423 ------------------------------------------------------------------- Cartesian Forces: Max 0.004988241 RMS 0.001154933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007540 RMS 0.000523640 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= 4.11D-04 DEPred=-2.25D-04 R=-1.83D+00 Trust test=-1.83D+00 RLast= 6.88D-01 DXMaxT set to 1.49D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00657 0.01430 0.01758 0.01961 Eigenvalues --- 0.02075 0.02088 0.02092 0.02123 0.02125 Eigenvalues --- 0.02177 0.05041 0.06031 0.07190 0.07395 Eigenvalues --- 0.08694 0.11333 0.11824 0.12098 0.13079 Eigenvalues --- 0.15937 0.16000 0.16003 0.16020 0.16391 Eigenvalues --- 0.20324 0.21983 0.22089 0.22678 0.23518 Eigenvalues --- 0.24587 0.27208 0.31665 0.32219 0.32627 Eigenvalues --- 0.32972 0.34074 0.34838 0.34904 0.34939 Eigenvalues --- 0.35010 0.35512 0.39861 0.41432 0.41665 Eigenvalues --- 0.43320 0.45812 0.46503 0.48768 0.56972 Eigenvalues --- 0.91308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.09836850D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22261 0.57088 0.00025 0.00430 0.20196 Iteration 1 RMS(Cart)= 0.05744669 RMS(Int)= 0.00716677 Iteration 2 RMS(Cart)= 0.00887587 RMS(Int)= 0.00023578 Iteration 3 RMS(Cart)= 0.00009183 RMS(Int)= 0.00021813 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64051 -0.00009 0.00425 -0.00385 0.00036 2.64087 R2 2.64101 0.00118 -0.00136 0.00276 0.00132 2.64233 R3 2.05693 0.00009 0.00011 -0.00013 -0.00003 2.05690 R4 2.64547 0.00055 -0.00528 0.00486 -0.00038 2.64509 R5 2.05890 0.00006 -0.00033 0.00017 -0.00016 2.05873 R6 2.66243 -0.00042 0.00570 -0.00476 0.00143 2.66386 R7 2.83897 -0.00042 0.00298 -0.00342 -0.00015 2.83882 R8 2.65213 0.00073 -0.00468 0.00581 0.00118 2.65331 R9 2.79834 0.00043 0.00166 0.00033 0.00209 2.80043 R10 2.63950 -0.00018 0.00420 -0.00396 0.00021 2.63971 R11 2.05684 0.00003 -0.00036 0.00037 0.00001 2.05685 R12 2.05827 0.00011 0.00004 -0.00001 0.00004 2.05831 R13 2.09637 0.00012 -0.00129 -0.00064 -0.00192 2.09445 R14 2.70837 -0.00301 -0.00525 0.00566 0.00021 2.70858 R15 2.09443 -0.00015 -0.00159 -0.00042 -0.00201 2.09243 R16 2.09613 0.00116 -0.00266 0.00588 0.00323 2.09936 R17 3.47227 0.00014 -0.01229 0.01800 0.00555 3.47782 R18 2.09082 -0.00023 0.00378 -0.00305 0.00073 2.09156 R19 2.76671 -0.00081 0.00141 0.00086 0.00228 2.76898 R20 3.19120 -0.00125 -0.00006 -0.01930 -0.01972 3.17149 A1 2.09327 -0.00001 0.00152 -0.00176 -0.00022 2.09305 A2 2.09273 0.00012 -0.00267 0.00277 0.00009 2.09283 A3 2.09717 -0.00010 0.00114 -0.00101 0.00013 2.09730 A4 2.09871 -0.00002 -0.00351 0.00240 -0.00097 2.09775 A5 2.08855 0.00016 0.00060 0.00037 0.00090 2.08945 A6 2.09592 -0.00014 0.00291 -0.00277 0.00007 2.09599 A7 2.09298 -0.00003 0.00218 0.00020 0.00228 2.09526 A8 2.10154 0.00017 0.01922 -0.01213 0.00661 2.10815 A9 2.08843 -0.00013 -0.02240 0.01201 -0.00941 2.07903 A10 2.08466 0.00033 0.00184 -0.00383 -0.00211 2.08255 A11 2.09191 -0.00069 -0.01571 0.02019 0.00510 2.09701 A12 2.10645 0.00036 0.01383 -0.01650 -0.00317 2.10328 A13 2.09885 -0.00021 -0.00350 0.00376 0.00041 2.09926 A14 2.09537 0.00001 0.00428 -0.00400 0.00021 2.09558 A15 2.08893 0.00020 -0.00076 0.00021 -0.00062 2.08831 A16 2.09760 -0.00005 0.00155 -0.00106 0.00051 2.09811 A17 2.09513 -0.00008 0.00125 -0.00139 -0.00015 2.09497 A18 2.09046 0.00013 -0.00280 0.00246 -0.00036 2.09010 A19 1.96969 -0.00021 0.00728 0.00150 0.00848 1.97816 A20 1.94548 0.00005 -0.03702 -0.00376 -0.04032 1.90516 A21 1.95406 0.00049 0.00816 0.00331 0.01141 1.96547 A22 1.78706 -0.00072 0.01168 -0.00886 0.00267 1.78973 A23 1.90285 0.00002 -0.00269 0.00378 0.00116 1.90401 A24 1.89651 0.00028 0.01311 0.00325 0.01625 1.91276 A25 1.93337 -0.00009 0.00493 -0.01158 -0.00659 1.92679 A26 1.94329 -0.00003 -0.00774 0.03237 0.02477 1.96806 A27 1.97024 -0.00006 0.00629 -0.01046 -0.00435 1.96588 A28 1.90623 0.00010 0.00821 -0.01929 -0.01047 1.89576 A29 1.82465 -0.00001 -0.01852 0.02092 0.00245 1.82710 A30 1.88128 0.00009 0.00622 -0.01373 -0.00779 1.87349 A31 1.81601 0.00003 -0.00089 -0.01425 -0.01517 1.80083 A32 1.78105 -0.00042 -0.01835 0.01365 -0.00534 1.77571 A33 1.88608 0.00082 0.01558 0.00496 0.02075 1.90683 A34 2.12285 0.00035 -0.02948 0.00236 -0.02761 2.09524 D1 0.01280 -0.00005 0.00050 0.00158 0.00200 0.01481 D2 -3.12993 0.00006 0.00337 0.00089 0.00411 -3.12582 D3 -3.13359 -0.00007 -0.00206 0.00332 0.00125 -3.13234 D4 0.00686 0.00004 0.00081 0.00263 0.00336 0.01022 D5 -0.01281 0.00003 0.00450 -0.00703 -0.00249 -0.01531 D6 3.13290 -0.00002 0.00361 -0.00736 -0.00371 3.12919 D7 3.13359 0.00005 0.00709 -0.00878 -0.00173 3.13185 D8 -0.00388 0.00000 0.00620 -0.00911 -0.00296 -0.00684 D9 0.00499 0.00002 -0.00831 0.00937 0.00104 0.00603 D10 -3.11340 -0.00003 0.01514 0.00495 0.01972 -3.09369 D11 -3.13546 -0.00009 -0.01120 0.01006 -0.00108 -3.13653 D12 0.02934 -0.00014 0.01226 0.00564 0.01760 0.04694 D13 -0.02262 0.00002 0.01109 -0.01470 -0.00355 -0.02617 D14 3.09971 -0.00004 0.01097 -0.02320 -0.01214 3.08757 D15 3.09594 0.00007 -0.01101 -0.01064 -0.02170 3.07424 D16 -0.06491 0.00001 -0.01114 -0.01914 -0.03029 -0.09521 D17 0.30340 0.00019 -0.08214 0.05747 -0.02468 0.27873 D18 2.30321 -0.00080 -0.08675 0.04490 -0.04183 2.26139 D19 -1.85141 -0.00005 -0.09071 0.04876 -0.04187 -1.89327 D20 -2.81505 0.00014 -0.05949 0.05322 -0.00633 -2.82137 D21 -0.81524 -0.00085 -0.06410 0.04065 -0.02348 -0.83871 D22 1.31333 -0.00010 -0.06806 0.04451 -0.02351 1.28981 D23 0.02268 -0.00004 -0.00615 0.00934 0.00306 0.02574 D24 -3.12790 -0.00006 -0.00375 0.00601 0.00221 -3.12570 D25 -3.09949 0.00003 -0.00583 0.01750 0.01159 -3.08790 D26 0.03312 0.00001 -0.00343 0.01417 0.01074 0.04385 D27 -1.32245 -0.00017 0.03071 -0.07601 -0.04499 -1.36744 D28 0.80249 -0.00012 0.04034 -0.08637 -0.04594 0.75655 D29 2.92130 -0.00006 0.04688 -0.08797 -0.04098 2.88031 D30 1.79964 -0.00023 0.03048 -0.08447 -0.05367 1.74597 D31 -2.35861 -0.00018 0.04011 -0.09483 -0.05462 -2.41323 D32 -0.23980 -0.00012 0.04665 -0.09643 -0.04966 -0.28947 D33 -0.00503 0.00002 -0.00165 0.00152 -0.00008 -0.00512 D34 3.13245 0.00007 -0.00075 0.00184 0.00113 3.13358 D35 -3.13767 0.00004 -0.00406 0.00485 0.00076 -3.13691 D36 -0.00019 0.00009 -0.00316 0.00517 0.00198 0.00179 D37 0.86506 0.00165 0.12530 0.07401 0.19929 1.06435 D38 2.97535 0.00100 0.12247 0.06871 0.19147 -3.11637 D39 -1.29643 0.00080 0.13074 0.07006 0.20076 -1.09567 D40 -2.61415 -0.00053 -0.00399 0.15516 0.15129 -2.46286 D41 -0.65329 0.00022 0.00599 0.16067 0.16682 -0.48646 D42 -0.47353 -0.00058 0.00317 0.14879 0.15211 -0.32142 D43 1.48734 0.00016 0.01315 0.15430 0.16765 1.65498 D44 1.49917 -0.00050 -0.01064 0.15661 0.14592 1.64509 D45 -2.82316 0.00025 -0.00066 0.16212 0.16145 -2.66170 D46 -0.15144 -0.00114 -0.08872 -0.15773 -0.24628 -0.39771 D47 1.75641 -0.00101 -0.09241 -0.16605 -0.25836 1.49805 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.367043 0.001800 NO RMS Displacement 0.062471 0.001200 NO Predicted change in Energy=-5.844783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258134 -0.022468 0.025310 2 6 0 -1.348686 0.834075 0.198519 3 6 0 -2.632320 0.309618 0.389447 4 6 0 -2.827990 -1.086159 0.414874 5 6 0 -1.729909 -1.938149 0.215516 6 6 0 -0.451993 -1.407226 0.024967 7 1 0 -3.625448 2.251155 0.169056 8 1 0 0.739357 0.390222 -0.114182 9 1 0 -1.195980 1.912649 0.183467 10 6 0 -3.822791 1.217113 0.515779 11 6 0 -4.173957 -1.644266 0.685021 12 1 0 -1.869684 -3.017571 0.217938 13 1 0 0.394985 -2.076229 -0.121452 14 1 0 -4.397937 -1.605803 1.772461 15 16 0 -5.507637 -0.757228 -0.221325 16 8 0 -6.600709 -0.711521 0.753434 17 8 0 -4.847376 0.777035 -0.384752 18 1 0 -4.251669 -2.716128 0.420283 19 1 0 -4.224481 1.251377 1.547042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397487 0.000000 3 C 2.424795 1.399723 0.000000 4 C 2.808443 2.433607 1.409655 0.000000 5 C 2.423248 2.798364 2.428385 1.404070 0.000000 6 C 1.398262 2.420249 2.798968 2.429088 1.396874 7 H 4.065566 2.681908 2.191904 3.440062 4.598423 8 H 1.088467 2.157478 3.410036 3.896866 3.409881 9 H 2.156210 1.089434 2.162223 3.421966 3.887769 10 C 3.805771 2.523601 1.502241 2.510950 3.798156 11 C 4.289419 3.789592 2.506326 1.481921 2.506027 12 H 3.406588 3.886772 3.417780 2.165061 1.088438 13 H 2.160102 3.407733 3.888169 3.414008 2.155873 14 H 4.764185 4.210490 2.949402 2.139582 3.106913 15 S 5.306410 4.472738 3.127084 2.773708 3.982039 16 O 6.421309 5.502776 4.113797 3.806362 5.051600 17 O 4.676376 3.547434 2.392559 2.861610 4.177457 18 H 4.833232 4.591343 3.431965 2.164184 2.646971 19 H 4.435116 3.203568 2.182181 2.948909 4.262502 6 7 8 9 10 6 C 0.000000 7 H 4.845134 0.000000 8 H 2.160902 4.753401 0.000000 9 H 3.405907 2.452980 2.480304 0.000000 10 C 4.300038 1.108334 4.679080 2.737579 0.000000 11 C 3.787462 3.967541 5.377594 4.665999 2.887811 12 H 2.154135 5.553789 4.304702 4.976157 4.672888 13 H 1.089209 5.913927 2.490387 4.305263 5.389044 14 H 4.320144 4.247796 5.825404 5.015669 3.143072 15 S 5.103204 3.570070 6.352406 5.087484 2.698157 16 O 6.230680 4.239236 7.472829 6.035083 3.390124 17 O 4.925267 1.993199 5.606641 3.865901 1.433318 18 H 4.038197 5.012900 5.903000 5.551477 3.957706 19 H 4.859686 1.804783 5.304803 3.386508 1.107264 11 12 13 14 15 11 C 0.000000 12 H 2.722830 0.000000 13 H 4.659637 2.475891 0.000000 14 H 1.110934 3.286593 5.174970 0.000000 15 S 1.840381 4.305439 6.049024 2.434481 0.000000 16 O 2.600735 5.290295 7.181058 2.586573 1.465282 17 O 2.731411 4.860959 5.974344 3.245533 1.678278 18 H 1.106803 2.409495 4.721689 1.755734 2.413795 19 H 3.021652 5.053267 5.932647 2.871303 2.967846 16 17 18 19 16 O 0.000000 17 O 2.566212 0.000000 18 H 3.106030 3.633887 0.000000 19 H 3.182648 2.084426 4.124491 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167700 0.443137 -0.105386 2 6 0 2.065701 1.279615 0.091779 3 6 0 0.784333 0.734267 0.232902 4 6 0 0.602393 -0.662733 0.183759 5 6 0 1.712325 -1.493259 -0.039151 6 6 0 2.987904 -0.941526 -0.179669 7 1 0 -0.224440 2.675279 0.094005 8 1 0 4.163226 0.871600 -0.205927 9 1 0 2.207719 2.358913 0.134370 10 6 0 -0.417270 1.623100 0.384075 11 6 0 -0.742325 -1.246307 0.401165 12 1 0 1.583463 -2.572640 -0.094167 13 1 0 3.844017 -1.594333 -0.344868 14 1 0 -0.985453 -1.265504 1.484998 15 16 0 -2.069046 -0.326480 -0.482426 16 8 0 -3.179216 -0.340708 0.473802 17 8 0 -1.421624 1.220155 -0.555770 18 1 0 -0.804594 -2.303920 0.080866 19 1 0 -0.837057 1.600939 1.408439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4231264 0.6897398 0.5679426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1027345795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.000009 -0.001425 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789039593205E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000287778 0.000779802 0.000130658 2 6 0.000694838 -0.000334202 -0.000101305 3 6 -0.000212831 0.000111466 -0.000116291 4 6 0.000526813 0.000575380 0.000065447 5 6 0.000665279 -0.000171789 0.000152355 6 6 -0.000534138 -0.000578944 0.000088906 7 1 0.000205566 0.000327263 0.000127188 8 1 0.000047721 -0.000125447 -0.000071094 9 1 -0.000169360 0.000023340 -0.000096383 10 6 -0.000873842 -0.000533943 0.000237855 11 6 -0.000363934 -0.001074733 -0.001324048 12 1 -0.000099552 0.000053807 0.000094584 13 1 0.000102132 0.000088680 -0.000048708 14 1 0.000231737 -0.000013043 0.000804590 15 16 -0.001313216 0.000299384 0.001071306 16 8 0.000045269 -0.000263255 -0.000436506 17 8 0.001070424 0.000570644 -0.000616700 18 1 0.000164735 0.000351845 0.000192317 19 1 0.000100136 -0.000086254 -0.000154172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324048 RMS 0.000487419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740403 RMS 0.000217701 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -8.12D-04 DEPred=-5.84D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 2.5097D+00 1.9452D+00 Trust test= 1.39D+00 RLast= 6.48D-01 DXMaxT set to 1.95D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00620 0.01428 0.01769 0.01953 Eigenvalues --- 0.02075 0.02085 0.02093 0.02121 0.02125 Eigenvalues --- 0.02171 0.04829 0.05760 0.07180 0.07536 Eigenvalues --- 0.08497 0.11225 0.11638 0.11939 0.13095 Eigenvalues --- 0.15730 0.15958 0.16000 0.16015 0.16112 Eigenvalues --- 0.19754 0.21990 0.22205 0.22668 0.23129 Eigenvalues --- 0.24581 0.26954 0.31195 0.32127 0.32227 Eigenvalues --- 0.32755 0.34062 0.34838 0.34904 0.34942 Eigenvalues --- 0.35011 0.35482 0.39085 0.39937 0.41463 Eigenvalues --- 0.43297 0.45811 0.46349 0.48557 0.56642 Eigenvalues --- 0.91204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.41627917D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97540 -0.75093 -0.59376 1.01016 -0.64088 Iteration 1 RMS(Cart)= 0.03493069 RMS(Int)= 0.00229470 Iteration 2 RMS(Cart)= 0.00141030 RMS(Int)= 0.00194639 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00194639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00194639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64087 -0.00040 -0.00120 -0.00011 -0.00112 2.63975 R2 2.64233 0.00041 0.00072 0.00088 0.00203 2.64436 R3 2.05690 0.00001 -0.00014 0.00013 0.00000 2.05690 R4 2.64509 0.00020 0.00025 0.00081 0.00083 2.64592 R5 2.05873 0.00000 -0.00005 0.00013 0.00008 2.05882 R6 2.66386 -0.00014 0.00077 -0.00200 -0.00065 2.66321 R7 2.83882 0.00005 -0.00005 -0.00061 -0.00056 2.83827 R8 2.65331 0.00023 0.00130 0.00022 0.00133 2.65463 R9 2.80043 0.00055 0.00258 0.00019 0.00362 2.80404 R10 2.63971 -0.00038 -0.00129 0.00011 -0.00095 2.63876 R11 2.05685 -0.00004 -0.00008 -0.00001 -0.00009 2.05675 R12 2.05831 0.00003 -0.00002 0.00017 0.00015 2.05845 R13 2.09445 0.00030 0.00000 0.00044 0.00044 2.09489 R14 2.70858 -0.00026 0.00017 0.00087 0.00009 2.70867 R15 2.09243 -0.00018 -0.00126 -0.00027 -0.00153 2.09090 R16 2.09936 0.00074 0.00458 0.00016 0.00473 2.10409 R17 3.47782 0.00061 0.00188 0.00110 0.00313 3.48095 R18 2.09156 -0.00040 -0.00100 -0.00096 -0.00196 2.08960 R19 2.76898 -0.00033 0.00078 -0.00019 0.00059 2.76957 R20 3.17149 0.00074 -0.00776 0.00210 -0.00670 3.16479 A1 2.09305 0.00001 -0.00012 -0.00041 -0.00036 2.09269 A2 2.09283 0.00014 0.00076 0.00095 0.00162 2.09445 A3 2.09730 -0.00015 -0.00064 -0.00054 -0.00127 2.09603 A4 2.09775 0.00004 0.00013 0.00011 -0.00025 2.09750 A5 2.08945 0.00014 0.00086 0.00065 0.00175 2.09120 A6 2.09599 -0.00018 -0.00098 -0.00077 -0.00151 2.09448 A7 2.09526 -0.00011 0.00040 0.00020 0.00101 2.09627 A8 2.10815 0.00004 0.00130 0.00027 0.00377 2.11192 A9 2.07903 0.00007 -0.00146 -0.00043 -0.00497 2.07406 A10 2.08255 0.00013 -0.00112 0.00032 -0.00069 2.08186 A11 2.09701 -0.00006 0.00500 0.00077 0.00392 2.10093 A12 2.10328 -0.00007 -0.00398 -0.00112 -0.00340 2.09989 A13 2.09926 -0.00010 0.00040 0.00005 0.00004 2.09930 A14 2.09558 -0.00007 -0.00058 -0.00076 -0.00114 2.09444 A15 2.08831 0.00017 0.00016 0.00076 0.00112 2.08942 A16 2.09811 0.00002 0.00030 -0.00013 0.00038 2.09848 A17 2.09497 -0.00015 -0.00077 -0.00070 -0.00158 2.09340 A18 2.09010 0.00013 0.00048 0.00084 0.00121 2.09131 A19 1.97816 -0.00026 0.00393 -0.00311 0.00260 1.98076 A20 1.90516 0.00017 -0.01550 0.00036 -0.02034 1.88482 A21 1.96547 0.00001 0.00374 -0.00052 0.00371 1.96918 A22 1.78973 0.00007 -0.00059 0.00476 0.00695 1.79668 A23 1.90401 0.00000 0.00116 -0.00127 -0.00063 1.90338 A24 1.91276 0.00001 0.00714 0.00034 0.00808 1.92083 A25 1.92679 -0.00038 -0.00979 -0.00087 -0.00949 1.91730 A26 1.96806 0.00013 0.01631 0.00206 0.01392 1.98198 A27 1.96588 -0.00007 -0.00300 -0.00117 -0.00292 1.96296 A28 1.89576 0.00012 -0.00462 0.00084 -0.00336 1.89240 A29 1.82710 0.00000 0.00262 -0.00045 0.00158 1.82868 A30 1.87349 0.00021 -0.00203 -0.00052 -0.00055 1.87294 A31 1.80083 0.00038 -0.00693 0.00137 -0.00463 1.79620 A32 1.77571 -0.00021 0.00312 -0.00067 -0.00797 1.76774 A33 1.90683 0.00035 0.01076 0.00085 0.01347 1.92029 A34 2.09524 -0.00011 -0.00885 -0.00209 -0.02273 2.07251 D1 0.01481 -0.00003 0.00167 -0.00255 -0.00064 0.01417 D2 -3.12582 0.00003 0.00105 0.00088 0.00209 -3.12373 D3 -3.13234 -0.00005 0.00227 -0.00397 -0.00157 -3.13391 D4 0.01022 0.00001 0.00166 -0.00055 0.00116 0.01138 D5 -0.01531 0.00003 -0.00104 0.00202 0.00104 -0.01427 D6 3.12919 0.00000 -0.00017 -0.00108 -0.00138 3.12780 D7 3.13185 0.00005 -0.00166 0.00344 0.00196 3.13381 D8 -0.00684 0.00002 -0.00079 0.00034 -0.00046 -0.00730 D9 0.00603 -0.00002 -0.00177 -0.00042 -0.00259 0.00344 D10 -3.09369 -0.00002 0.00369 -0.00151 0.00261 -3.09108 D11 -3.13653 -0.00008 -0.00115 -0.00386 -0.00532 3.14133 D12 0.04694 -0.00008 0.00431 -0.00495 -0.00012 0.04681 D13 -0.02617 0.00007 0.00128 0.00389 0.00538 -0.02079 D14 3.08757 0.00002 -0.00448 0.00253 -0.00098 3.08658 D15 3.07424 0.00007 -0.00430 0.00498 0.00050 3.07474 D16 -0.09521 0.00002 -0.01005 0.00362 -0.00586 -0.10107 D17 0.27873 -0.00019 -0.00734 -0.00638 -0.01282 0.26591 D18 2.26139 -0.00014 -0.01557 -0.00209 -0.01546 2.24593 D19 -1.89327 0.00001 -0.01479 -0.00175 -0.01707 -1.91034 D20 -2.82137 -0.00019 -0.00172 -0.00748 -0.00782 -2.82919 D21 -0.83871 -0.00014 -0.00996 -0.00318 -0.01046 -0.84917 D22 1.28981 0.00001 -0.00918 -0.00284 -0.01208 1.27774 D23 0.02574 -0.00007 -0.00066 -0.00443 -0.00500 0.02073 D24 -3.12570 -0.00006 -0.00365 0.00067 -0.00281 -3.12850 D25 -3.08790 -0.00002 0.00504 -0.00310 0.00124 -3.08666 D26 0.04385 -0.00001 0.00204 0.00201 0.00344 0.04729 D27 -1.36744 -0.00021 -0.03190 -0.00683 -0.03912 -1.40655 D28 0.75655 -0.00024 -0.03434 -0.00495 -0.04070 0.71585 D29 2.88031 0.00008 -0.02694 -0.00497 -0.03315 2.84717 D30 1.74597 -0.00026 -0.03769 -0.00819 -0.04550 1.70047 D31 -2.41323 -0.00029 -0.04013 -0.00630 -0.04709 -2.46032 D32 -0.28947 0.00003 -0.03272 -0.00632 -0.03953 -0.32900 D33 -0.00512 0.00002 0.00054 0.00151 0.00181 -0.00331 D34 3.13358 0.00005 -0.00034 0.00459 0.00422 3.13781 D35 -3.13691 0.00002 0.00352 -0.00357 -0.00037 -3.13728 D36 0.00179 0.00004 0.00264 -0.00048 0.00204 0.00384 D37 1.06435 0.00033 0.09519 0.00404 0.09716 1.16151 D38 -3.11637 0.00014 0.09222 0.00315 0.09444 -3.02193 D39 -1.09567 0.00019 0.09593 0.00424 0.10071 -0.99496 D40 -2.46286 -0.00005 0.08205 0.00442 0.08728 -2.37559 D41 -0.48646 0.00038 0.09248 0.00555 0.09755 -0.38892 D42 -0.32142 -0.00037 0.07684 0.00529 0.08206 -0.23936 D43 1.65498 0.00007 0.08727 0.00642 0.09233 1.74732 D44 1.64509 -0.00020 0.07623 0.00491 0.08201 1.72709 D45 -2.66170 0.00023 0.08667 0.00604 0.09228 -2.56942 D46 -0.39771 -0.00035 -0.12497 -0.00465 -0.12690 -0.52461 D47 1.49805 0.00010 -0.12759 -0.00313 -0.13109 1.36695 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.197660 0.001800 NO RMS Displacement 0.034911 0.001200 NO Predicted change in Energy=-2.540288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257657 -0.018935 0.037685 2 6 0 -1.350461 0.835567 0.201746 3 6 0 -2.635004 0.308643 0.382731 4 6 0 -2.830075 -1.086934 0.404261 5 6 0 -1.727971 -1.937708 0.217350 6 6 0 -0.449826 -1.405012 0.037272 7 1 0 -3.636449 2.247782 0.161654 8 1 0 0.740706 0.393682 -0.095638 9 1 0 -1.201605 1.914701 0.185132 10 6 0 -3.831659 1.209159 0.496434 11 6 0 -4.176951 -1.652327 0.665070 12 1 0 -1.867176 -3.017154 0.219587 13 1 0 0.400032 -2.071699 -0.103495 14 1 0 -4.382339 -1.650636 1.759400 15 16 0 -5.534702 -0.741599 -0.183571 16 8 0 -6.560494 -0.637767 0.858031 17 8 0 -4.820030 0.751884 -0.435532 18 1 0 -4.255048 -2.713768 0.365123 19 1 0 -4.255652 1.232615 1.518160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396893 0.000000 3 C 2.424488 1.400163 0.000000 4 C 2.809330 2.434396 1.409309 0.000000 5 C 2.424003 2.798895 2.428199 1.404772 0.000000 6 C 1.399335 2.420412 2.798385 2.429288 1.396370 7 H 4.070579 2.687322 2.193634 3.439394 4.600404 8 H 1.088465 2.157934 3.410496 3.897769 3.409943 9 H 2.156786 1.089478 2.161735 3.421950 3.888335 10 C 3.806857 2.526412 1.501946 2.506733 3.795545 11 C 4.292138 3.793855 2.510522 1.483834 2.505872 12 H 3.407779 3.887258 3.417177 2.164954 1.088387 13 H 2.160168 3.407286 3.887658 3.414845 2.156222 14 H 4.758125 4.218979 2.964317 2.136279 3.083180 15 S 5.330892 4.488185 3.135596 2.789231 4.010314 16 O 6.386053 5.453977 4.065843 3.784664 5.045156 17 O 4.651166 3.528603 2.374943 2.836622 4.149818 18 H 4.832026 4.589237 3.429259 2.163022 2.647682 19 H 4.443214 3.214145 2.183901 2.941658 4.258195 6 7 8 9 10 6 C 0.000000 7 H 4.849015 0.000000 8 H 2.161095 4.760606 0.000000 9 H 3.406983 2.457633 2.482922 0.000000 10 C 4.299014 1.108567 4.682101 2.740781 0.000000 11 C 3.787711 3.969436 5.380351 4.669765 2.887173 12 H 2.154326 5.554569 4.305139 4.976682 4.668786 13 H 1.089286 5.917888 2.488820 4.305802 5.388057 14 H 4.300083 4.278646 5.819450 5.030608 3.174392 15 S 5.132724 3.557942 6.377880 5.095842 2.677354 16 O 6.213097 4.166698 7.435112 5.973740 3.314880 17 O 4.896369 1.998801 5.582618 3.851021 1.433366 18 H 4.037331 5.004102 5.901364 5.547849 3.947893 19 H 4.861524 1.803908 5.317118 3.401383 1.106456 11 12 13 14 15 11 C 0.000000 12 H 2.719608 0.000000 13 H 4.659971 2.477599 0.000000 14 H 1.113439 3.250298 5.149635 0.000000 15 S 1.842039 4.334909 6.082487 2.435042 0.000000 16 O 2.597662 5.300597 7.171444 2.565683 1.465594 17 O 2.721233 4.832616 5.944066 3.283505 1.674734 18 H 1.105768 2.411463 4.722459 1.757971 2.414131 19 H 3.009460 5.044962 5.934951 2.896098 2.903340 16 17 18 19 16 O 0.000000 17 O 2.575588 0.000000 18 H 3.141309 3.601527 0.000000 19 H 3.040789 2.089626 4.111378 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.166107 0.460147 -0.076840 2 6 0 2.055828 1.286806 0.110856 3 6 0 0.776179 0.730794 0.228345 4 6 0 0.603600 -0.666325 0.161809 5 6 0 1.723655 -1.487751 -0.048236 6 6 0 2.996794 -0.926130 -0.164634 7 1 0 -0.251450 2.664490 0.098627 8 1 0 4.160442 0.894925 -0.160645 9 1 0 2.187292 2.367099 0.162289 10 6 0 -0.437468 1.604845 0.365967 11 6 0 -0.739620 -1.266454 0.355125 12 1 0 1.602185 -2.567350 -0.113796 13 1 0 3.860589 -1.570368 -0.323882 14 1 0 -0.970930 -1.333504 1.442207 15 16 0 -2.091617 -0.326882 -0.470958 16 8 0 -3.143415 -0.301107 0.549348 17 8 0 -1.395791 1.189564 -0.615712 18 1 0 -0.793130 -2.309035 -0.009409 19 1 0 -0.885925 1.560601 1.376498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4326150 0.6898615 0.5698374 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3873967221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000183 -0.000185 -0.001107 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788710103475E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289327 0.000029629 0.000075183 2 6 0.000258092 -0.000232119 -0.000154562 3 6 0.000506314 -0.000121688 0.000541924 4 6 0.000018146 0.000025510 0.000317431 5 6 0.000313170 0.000001456 -0.000071543 6 6 -0.000302005 0.000044424 -0.000035051 7 1 0.000153421 -0.000037931 0.000135661 8 1 -0.000035089 -0.000066604 -0.000016346 9 1 -0.000055693 -0.000047574 0.000017818 10 6 0.001177442 0.000777142 -0.000745558 11 6 0.000174367 -0.000741571 -0.000009687 12 1 0.000001401 0.000047164 0.000069806 13 1 0.000002407 0.000062572 0.000077990 14 1 0.000111557 -0.000087754 -0.000155430 15 16 -0.000295882 -0.001987840 -0.000218205 16 8 -0.000164245 0.000470233 -0.000220154 17 8 -0.001594934 0.001676774 0.000336116 18 1 0.000086001 0.000058933 -0.000019271 19 1 -0.000065144 0.000129244 0.000073878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987840 RMS 0.000499667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001613572 RMS 0.000288481 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 DE= 3.29D-05 DEPred=-2.54D-05 R=-1.30D+00 Trust test=-1.30D+00 RLast= 3.50D-01 DXMaxT set to 9.73D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00746 0.01387 0.01767 0.02001 Eigenvalues --- 0.02074 0.02076 0.02094 0.02124 0.02126 Eigenvalues --- 0.02184 0.04836 0.05795 0.07148 0.07676 Eigenvalues --- 0.08445 0.11100 0.11528 0.11833 0.13086 Eigenvalues --- 0.15617 0.15687 0.16000 0.16014 0.16026 Eigenvalues --- 0.19571 0.21989 0.22231 0.22656 0.22910 Eigenvalues --- 0.24536 0.26928 0.30024 0.32126 0.32229 Eigenvalues --- 0.32778 0.34359 0.34838 0.34903 0.34945 Eigenvalues --- 0.35011 0.35800 0.38563 0.39788 0.41463 Eigenvalues --- 0.43332 0.45817 0.46282 0.48620 0.56507 Eigenvalues --- 0.91211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.73923397D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87752 -0.19225 0.41028 -0.12306 0.02750 Iteration 1 RMS(Cart)= 0.03120463 RMS(Int)= 0.00157397 Iteration 2 RMS(Cart)= 0.00132243 RMS(Int)= 0.00110753 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00110753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63975 -0.00033 -0.00063 -0.00032 -0.00106 2.63869 R2 2.64436 -0.00021 -0.00042 0.00047 -0.00020 2.64416 R3 2.05690 -0.00006 0.00002 -0.00002 0.00000 2.05690 R4 2.64592 -0.00011 0.00065 0.00019 0.00097 2.64689 R5 2.05882 -0.00006 0.00010 -0.00002 0.00007 2.05889 R6 2.66321 0.00046 -0.00082 -0.00005 -0.00125 2.66196 R7 2.83827 0.00059 -0.00016 0.00050 0.00012 2.83839 R8 2.65463 0.00001 -0.00012 0.00057 0.00056 2.65520 R9 2.80404 0.00021 -0.00095 0.00034 -0.00100 2.80304 R10 2.63876 -0.00035 -0.00057 -0.00042 -0.00112 2.63764 R11 2.05675 -0.00005 0.00000 0.00001 0.00001 2.05676 R12 2.05845 -0.00005 0.00001 0.00000 0.00000 2.05846 R13 2.09489 -0.00005 0.00099 -0.00029 0.00069 2.09558 R14 2.70867 0.00106 0.00018 -0.00157 -0.00101 2.70766 R15 2.09090 0.00010 0.00102 0.00030 0.00133 2.09222 R16 2.10409 -0.00017 -0.00038 -0.00025 -0.00063 2.10346 R17 3.48095 0.00064 -0.00147 -0.00013 -0.00149 3.47946 R18 2.08960 -0.00006 -0.00106 0.00027 -0.00079 2.08881 R19 2.76957 -0.00001 -0.00144 -0.00015 -0.00159 2.76798 R20 3.16479 0.00161 0.00954 0.00122 0.01138 3.17617 A1 2.09269 0.00011 0.00005 0.00013 0.00007 2.09276 A2 2.09445 0.00000 0.00027 0.00011 0.00043 2.09488 A3 2.09603 -0.00010 -0.00032 -0.00023 -0.00049 2.09554 A4 2.09750 0.00003 0.00076 0.00000 0.00104 2.09854 A5 2.09120 0.00004 -0.00037 0.00028 -0.00023 2.09097 A6 2.09448 -0.00007 -0.00038 -0.00028 -0.00081 2.09368 A7 2.09627 -0.00012 -0.00142 -0.00007 -0.00169 2.09458 A8 2.11192 -0.00001 -0.00454 -0.00006 -0.00582 2.10610 A9 2.07406 0.00013 0.00636 0.00011 0.00792 2.08198 A10 2.08186 -0.00010 0.00096 0.00012 0.00099 2.08285 A11 2.10093 0.00039 -0.00166 0.00067 0.00015 2.10108 A12 2.09989 -0.00029 0.00079 -0.00076 -0.00101 2.09888 A13 2.09930 0.00000 -0.00003 -0.00012 0.00009 2.09939 A14 2.09444 -0.00002 -0.00054 0.00008 -0.00058 2.09386 A15 2.08942 0.00002 0.00057 0.00004 0.00049 2.08991 A16 2.09848 0.00009 -0.00030 0.00000 -0.00043 2.09805 A17 2.09340 -0.00009 -0.00019 -0.00013 -0.00026 2.09314 A18 2.09131 0.00000 0.00050 0.00013 0.00069 2.09199 A19 1.98076 0.00020 -0.00410 0.00074 -0.00423 1.97653 A20 1.88482 0.00010 0.02253 0.00007 0.02534 1.91016 A21 1.96918 -0.00029 -0.00618 0.00031 -0.00616 1.96302 A22 1.79668 0.00023 -0.00379 -0.00063 -0.00585 1.79083 A23 1.90338 -0.00005 0.00001 -0.00028 0.00000 1.90338 A24 1.92083 -0.00016 -0.00844 -0.00032 -0.00911 1.91173 A25 1.91730 -0.00016 0.00143 0.00053 0.00119 1.91848 A26 1.98198 0.00005 -0.01184 0.00102 -0.00812 1.97386 A27 1.96296 0.00002 0.00229 -0.00069 0.00082 1.96378 A28 1.89240 0.00000 0.00400 0.00085 0.00440 1.89680 A29 1.82868 0.00000 0.00096 -0.00074 0.00056 1.82924 A30 1.87294 0.00009 0.00430 -0.00108 0.00199 1.87493 A31 1.79620 0.00039 0.00756 0.00080 0.00764 1.80384 A32 1.76774 0.00007 0.00439 -0.00018 0.01049 1.77823 A33 1.92029 -0.00034 -0.01026 -0.00083 -0.01226 1.90803 A34 2.07251 0.00003 0.01594 0.00050 0.02304 2.09555 D1 0.01417 0.00002 -0.00105 0.00009 -0.00108 0.01309 D2 -3.12373 -0.00001 -0.00239 -0.00026 -0.00272 -3.12645 D3 -3.13391 0.00003 -0.00030 0.00034 -0.00001 -3.13392 D4 0.01138 -0.00001 -0.00164 0.00000 -0.00166 0.00972 D5 -0.01427 0.00002 0.00074 0.00173 0.00244 -0.01183 D6 3.12780 0.00004 0.00119 0.00160 0.00286 3.13066 D7 3.13381 0.00002 -0.00002 0.00147 0.00137 3.13518 D8 -0.00730 0.00003 0.00043 0.00135 0.00179 -0.00551 D9 0.00344 -0.00007 0.00039 -0.00253 -0.00198 0.00146 D10 -3.09108 -0.00001 -0.01160 -0.00197 -0.01375 -3.10483 D11 3.14133 -0.00003 0.00173 -0.00219 -0.00033 3.14100 D12 0.04681 0.00003 -0.01026 -0.00163 -0.01211 0.03471 D13 -0.02079 0.00006 0.00058 0.00314 0.00365 -0.01714 D14 3.08658 0.00011 0.00498 0.00411 0.00861 3.09519 D15 3.07474 0.00000 0.01211 0.00259 0.01490 3.08964 D16 -0.10107 0.00005 0.01650 0.00356 0.01986 -0.08121 D17 0.26591 -0.00016 0.01913 -0.00135 0.01734 0.28325 D18 2.24593 0.00030 0.02625 -0.00167 0.02352 2.26945 D19 -1.91034 -0.00002 0.02723 -0.00182 0.02572 -1.88463 D20 -2.82919 -0.00010 0.00743 -0.00079 0.00590 -2.82330 D21 -0.84917 0.00036 0.01455 -0.00112 0.01208 -0.83710 D22 1.27774 0.00004 0.01553 -0.00127 0.01427 1.29201 D23 0.02073 -0.00001 -0.00089 -0.00134 -0.00229 0.01844 D24 -3.12850 -0.00004 -0.00127 -0.00209 -0.00345 -3.13195 D25 -3.08666 -0.00007 -0.00528 -0.00233 -0.00727 -3.09393 D26 0.04729 -0.00010 -0.00566 -0.00308 -0.00843 0.03886 D27 -1.40655 -0.00011 0.02129 -0.00662 0.01478 -1.39177 D28 0.71585 -0.00019 0.01921 -0.00442 0.01572 0.73156 D29 2.84717 -0.00002 0.01771 -0.00561 0.01283 2.85999 D30 1.70047 -0.00006 0.02575 -0.00562 0.01983 1.72030 D31 -2.46032 -0.00014 0.02366 -0.00343 0.02076 -2.43956 D32 -0.32900 0.00003 0.02217 -0.00462 0.01787 -0.31113 D33 -0.00331 -0.00003 0.00025 -0.00109 -0.00073 -0.00404 D34 3.13781 -0.00005 -0.00020 -0.00096 -0.00115 3.13666 D35 -3.13728 0.00000 0.00063 -0.00034 0.00044 -3.13684 D36 0.00384 -0.00002 0.00017 -0.00022 0.00002 0.00385 D37 1.16151 -0.00082 -0.10551 -0.00007 -0.10450 1.05702 D38 -3.02193 -0.00043 -0.10164 0.00049 -0.10074 -3.12267 D39 -0.99496 -0.00043 -0.10703 -0.00029 -0.10761 -1.10257 D40 -2.37559 0.00032 -0.07519 0.00330 -0.07244 -2.44802 D41 -0.38892 0.00011 -0.08226 0.00260 -0.07955 -0.46846 D42 -0.23936 0.00015 -0.07852 0.00528 -0.07318 -0.31254 D43 1.74732 -0.00007 -0.08560 0.00458 -0.08029 1.66702 D44 1.72709 0.00020 -0.07325 0.00429 -0.06943 1.65766 D45 -2.56942 -0.00002 -0.08033 0.00359 -0.07654 -2.64596 D46 -0.52461 0.00045 0.12638 -0.00092 0.12413 -0.40048 D47 1.36695 0.00080 0.13320 -0.00037 0.13319 1.50015 Item Value Threshold Converged? Maximum Force 0.001614 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.160119 0.001800 NO RMS Displacement 0.031294 0.001200 NO Predicted change in Energy=-5.842313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258491 -0.021744 0.025880 2 6 0 -1.349621 0.833720 0.191290 3 6 0 -2.634324 0.309446 0.382503 4 6 0 -2.829122 -1.085394 0.410259 5 6 0 -1.728060 -1.938132 0.223925 6 6 0 -0.450852 -1.407653 0.035438 7 1 0 -3.621227 2.253661 0.166527 8 1 0 0.739429 0.389321 -0.115332 9 1 0 -1.199999 1.912693 0.169413 10 6 0 -3.821592 1.219953 0.514427 11 6 0 -4.175907 -1.649779 0.670710 12 1 0 -1.868333 -3.017396 0.234447 13 1 0 0.398591 -2.075198 -0.103774 14 1 0 -4.390995 -1.629383 1.762645 15 16 0 -5.518739 -0.750686 -0.211699 16 8 0 -6.602045 -0.709182 0.773300 17 8 0 -4.857008 0.785598 -0.375656 18 1 0 -4.250041 -2.715799 0.388042 19 1 0 -4.214026 1.256450 1.549058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396333 0.000000 3 C 2.425170 1.400674 0.000000 4 C 2.808424 2.433078 1.408650 0.000000 5 C 2.423097 2.797757 2.428594 1.405070 0.000000 6 C 1.399227 2.419881 2.799362 2.429096 1.395778 7 H 4.062665 2.678999 2.191026 3.440367 4.599838 8 H 1.088466 2.157692 3.411220 3.896869 3.408905 9 H 2.156174 1.089517 2.161735 3.420610 3.887245 10 C 3.804757 2.522743 1.502009 2.512065 3.800101 11 C 4.290973 3.792822 2.509602 1.483305 2.504939 12 H 3.407201 3.886132 3.417095 2.164869 1.088392 13 H 2.159916 3.406627 3.888645 3.414977 2.156111 14 H 4.762190 4.217344 2.957997 2.136427 3.090989 15 S 5.315826 4.478201 3.129985 2.780809 3.996129 16 O 6.424320 5.505202 4.114990 3.808974 5.056468 17 O 4.686085 3.553239 2.396216 2.868901 4.191482 18 H 4.829241 4.588053 3.429676 2.162805 2.644256 19 H 4.427201 3.197976 2.180167 2.949416 4.259268 6 7 8 9 10 6 C 0.000000 7 H 4.844964 0.000000 8 H 2.160698 4.750844 0.000000 9 H 3.406444 2.445120 2.482563 0.000000 10 C 4.300654 1.108934 4.678617 2.733436 0.000000 11 C 3.786585 3.974759 5.379249 4.668890 2.895742 12 H 2.154096 5.555294 4.304473 4.975608 4.674263 13 H 1.089289 5.913630 2.488003 4.305043 5.389817 14 H 4.307799 4.268275 5.824364 5.026644 3.162433 15 S 5.116264 3.573473 6.361884 5.088256 2.700182 16 O 6.234539 4.246398 7.476204 6.034983 3.394039 17 O 4.938983 1.994073 5.616486 3.865380 1.432829 18 H 4.033536 5.013981 5.898302 5.547386 3.961020 19 H 4.852830 1.804781 5.297058 3.379118 1.107157 11 12 13 14 15 11 C 0.000000 12 H 2.717646 0.000000 13 H 4.659059 2.478119 0.000000 14 H 1.113104 3.259723 5.159690 0.000000 15 S 1.841253 4.320010 6.064715 2.437611 0.000000 16 O 2.604111 5.293982 7.186387 2.591200 1.464752 17 O 2.736757 4.875158 5.989941 3.259084 1.680754 18 H 1.105349 2.405636 4.718265 1.757754 2.414737 19 H 3.036299 5.049380 5.925197 2.899133 2.971722 16 17 18 19 16 O 0.000000 17 O 2.568973 0.000000 18 H 3.115583 3.634752 0.000000 19 H 3.188753 2.083183 4.138601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169865 0.446458 -0.102478 2 6 0 2.066115 1.280356 0.087514 3 6 0 0.784177 0.733172 0.225759 4 6 0 0.604900 -0.663106 0.175131 5 6 0 1.718936 -1.493054 -0.035415 6 6 0 2.993259 -0.939899 -0.170750 7 1 0 -0.220768 2.675757 0.095214 8 1 0 4.165457 0.874921 -0.202353 9 1 0 2.203739 2.360451 0.126252 10 6 0 -0.415696 1.622822 0.383422 11 6 0 -0.739931 -1.254707 0.379167 12 1 0 1.590874 -2.572733 -0.085325 13 1 0 3.852738 -1.590091 -0.329167 14 1 0 -0.975484 -1.295221 1.466308 15 16 0 -2.076361 -0.323615 -0.479456 16 8 0 -3.178180 -0.346386 0.485414 17 8 0 -1.429355 1.226088 -0.548296 18 1 0 -0.796577 -2.304728 0.038516 19 1 0 -0.827672 1.599609 1.410814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4219837 0.6882260 0.5662720 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 340.9563897766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001392 -0.000124 0.000734 Ang= -0.18 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) = -0.789239699149E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033551 0.000191377 0.000042347 2 6 0.000149191 0.000002028 -0.000069786 3 6 -0.000082466 -0.000058351 -0.000141317 4 6 -0.000076230 0.000061154 -0.000137350 5 6 0.000123937 -0.000075031 0.000008129 6 6 -0.000079351 -0.000173838 -0.000043489 7 1 -0.000002776 0.000095319 0.000095385 8 1 0.000001510 -0.000009397 -0.000027779 9 1 -0.000015837 0.000007994 -0.000022972 10 6 -0.000987417 -0.000346762 0.000186538 11 6 0.000160392 0.000583314 0.000134999 12 1 0.000000364 0.000000299 0.000013035 13 1 0.000012518 0.000010711 0.000038839 14 1 -0.000067138 -0.000164043 -0.000172553 15 16 -0.000217513 0.000674511 0.000692699 16 8 0.000171561 -0.000216234 -0.000119960 17 8 0.001030280 -0.000400548 -0.000450073 18 1 -0.000110928 -0.000135220 -0.000011306 19 1 0.000023455 -0.000047283 -0.000015383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030280 RMS 0.000275073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600472 RMS 0.000125954 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 DE= -5.30D-05 DEPred=-5.84D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 1.6357D+00 9.8018D-01 Trust test= 9.06D-01 RLast= 3.27D-01 DXMaxT set to 9.80D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00775 0.01148 0.01703 0.01995 Eigenvalues --- 0.02061 0.02077 0.02094 0.02124 0.02125 Eigenvalues --- 0.02186 0.05018 0.06090 0.07011 0.07428 Eigenvalues --- 0.08425 0.11445 0.11642 0.11929 0.13047 Eigenvalues --- 0.15649 0.15828 0.16000 0.16011 0.16031 Eigenvalues --- 0.19838 0.21989 0.22214 0.22680 0.23266 Eigenvalues --- 0.24455 0.27108 0.30272 0.32185 0.32230 Eigenvalues --- 0.32740 0.34240 0.34836 0.34900 0.34932 Eigenvalues --- 0.34998 0.35499 0.39562 0.40022 0.41459 Eigenvalues --- 0.43220 0.45823 0.46119 0.48376 0.56537 Eigenvalues --- 0.91188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.99756518D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87826 0.37662 -0.25825 -0.00802 0.01140 Iteration 1 RMS(Cart)= 0.01420048 RMS(Int)= 0.00021758 Iteration 2 RMS(Cart)= 0.00023562 RMS(Int)= 0.00007663 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63869 -0.00005 -0.00009 -0.00029 -0.00038 2.63830 R2 2.64416 0.00016 0.00051 0.00006 0.00055 2.64471 R3 2.05690 0.00000 0.00000 -0.00005 -0.00005 2.05685 R4 2.64689 0.00010 0.00002 0.00017 0.00020 2.64709 R5 2.05889 0.00001 0.00001 -0.00003 -0.00002 2.05887 R6 2.66196 -0.00018 0.00005 -0.00014 -0.00012 2.66185 R7 2.83839 0.00003 -0.00012 0.00054 0.00044 2.83883 R8 2.65520 0.00010 0.00021 0.00026 0.00047 2.65566 R9 2.80304 -0.00015 0.00104 -0.00038 0.00061 2.80365 R10 2.63764 -0.00005 -0.00004 -0.00030 -0.00034 2.63729 R11 2.05676 0.00000 -0.00003 -0.00002 -0.00005 2.05672 R12 2.05846 0.00000 0.00003 -0.00006 -0.00003 2.05843 R13 2.09558 0.00006 0.00000 -0.00017 -0.00017 2.09541 R14 2.70766 -0.00060 0.00009 -0.00020 -0.00004 2.70762 R15 2.09222 -0.00002 -0.00057 0.00020 -0.00037 2.09185 R16 2.10346 -0.00016 0.00116 -0.00064 0.00052 2.10398 R17 3.47946 -0.00026 0.00079 -0.00001 0.00075 3.48021 R18 2.08881 0.00014 -0.00030 0.00054 0.00024 2.08905 R19 2.76798 -0.00021 0.00040 -0.00011 0.00028 2.76826 R20 3.17617 -0.00041 -0.00319 0.00002 -0.00312 3.17304 A1 2.09276 0.00000 -0.00009 0.00007 -0.00002 2.09274 A2 2.09488 0.00001 0.00031 0.00003 0.00034 2.09522 A3 2.09554 -0.00001 -0.00022 -0.00010 -0.00032 2.09522 A4 2.09854 -0.00002 -0.00024 0.00001 -0.00021 2.09833 A5 2.09097 0.00002 0.00046 0.00004 0.00050 2.09147 A6 2.09368 0.00000 -0.00023 -0.00005 -0.00029 2.09339 A7 2.09458 0.00000 0.00051 -0.00007 0.00041 2.09499 A8 2.10610 0.00002 0.00189 -0.00036 0.00145 2.10755 A9 2.08198 -0.00002 -0.00252 0.00042 -0.00198 2.08000 A10 2.08285 0.00008 -0.00030 0.00002 -0.00028 2.08258 A11 2.10108 -0.00017 0.00085 0.00049 0.00138 2.10246 A12 2.09888 0.00009 -0.00061 -0.00049 -0.00115 2.09772 A13 2.09939 -0.00005 -0.00003 -0.00003 -0.00005 2.09934 A14 2.09386 0.00002 -0.00015 0.00004 -0.00011 2.09375 A15 2.08991 0.00003 0.00018 -0.00002 0.00015 2.09007 A16 2.09805 -0.00001 0.00016 0.00000 0.00016 2.09821 A17 2.09314 -0.00001 -0.00033 -0.00007 -0.00040 2.09274 A18 2.09199 0.00002 0.00017 0.00007 0.00024 2.09223 A19 1.97653 -0.00012 0.00126 0.00010 0.00130 1.97783 A20 1.91016 -0.00007 -0.00885 0.00017 -0.00843 1.90172 A21 1.96302 0.00013 0.00185 -0.00010 0.00171 1.96473 A22 1.79083 -0.00003 0.00271 0.00028 0.00286 1.79368 A23 1.90338 -0.00003 -0.00021 -0.00044 -0.00062 1.90276 A24 1.91173 0.00011 0.00334 0.00002 0.00334 1.91507 A25 1.91848 0.00014 -0.00237 0.00090 -0.00150 1.91698 A26 1.97386 -0.00001 0.00459 0.00070 0.00539 1.97925 A27 1.96378 0.00004 -0.00085 -0.00020 -0.00108 1.96270 A28 1.89680 -0.00003 -0.00131 -0.00015 -0.00147 1.89532 A29 1.82924 -0.00008 0.00005 -0.00030 -0.00024 1.82899 A30 1.87493 -0.00006 -0.00045 -0.00106 -0.00155 1.87337 A31 1.80384 -0.00002 -0.00221 0.00008 -0.00216 1.80168 A32 1.77823 0.00004 -0.00350 0.00063 -0.00253 1.77570 A33 1.90803 0.00019 0.00507 -0.00034 0.00467 1.91271 A34 2.09555 -0.00011 -0.00897 -0.00050 -0.00896 2.08659 D1 0.01309 -0.00001 0.00000 0.00043 0.00042 0.01351 D2 -3.12645 0.00002 0.00093 -0.00036 0.00056 -3.12590 D3 -3.13392 -0.00001 -0.00041 0.00049 0.00007 -3.13385 D4 0.00972 0.00001 0.00052 -0.00031 0.00021 0.00993 D5 -0.01183 0.00000 0.00000 0.00035 0.00035 -0.01147 D6 3.13066 0.00002 -0.00064 0.00129 0.00066 3.13132 D7 3.13518 0.00001 0.00041 0.00030 0.00070 3.13589 D8 -0.00551 0.00003 -0.00023 0.00124 0.00101 -0.00450 D9 0.00146 0.00001 -0.00052 -0.00102 -0.00152 -0.00005 D10 -3.10483 0.00001 0.00271 -0.00058 0.00211 -3.10272 D11 3.14100 -0.00001 -0.00144 -0.00022 -0.00165 3.13935 D12 0.03471 -0.00001 0.00179 0.00021 0.00197 0.03668 D13 -0.01714 0.00000 0.00102 0.00081 0.00182 -0.01533 D14 3.09519 -0.00004 -0.00125 0.00116 -0.00014 3.09505 D15 3.08964 -0.00001 -0.00204 0.00037 -0.00168 3.08796 D16 -0.08121 -0.00005 -0.00432 0.00072 -0.00364 -0.08485 D17 0.28325 -0.00006 -0.00648 -0.00037 -0.00689 0.27636 D18 2.26945 -0.00021 -0.00794 0.00014 -0.00790 2.26155 D19 -1.88463 -0.00003 -0.00870 0.00022 -0.00846 -1.89309 D20 -2.82330 -0.00006 -0.00335 0.00008 -0.00335 -2.82664 D21 -0.83710 -0.00020 -0.00482 0.00058 -0.00436 -0.84145 D22 1.29201 -0.00002 -0.00558 0.00067 -0.00492 1.28710 D23 0.01844 0.00000 -0.00102 -0.00003 -0.00105 0.01740 D24 -3.13195 -0.00002 -0.00028 -0.00090 -0.00118 -3.13313 D25 -3.09393 0.00004 0.00123 -0.00040 0.00086 -3.09307 D26 0.03886 0.00002 0.00197 -0.00126 0.00073 0.03959 D27 -1.39177 -0.00002 -0.01164 -0.00406 -0.01569 -1.40746 D28 0.73156 0.00003 -0.01188 -0.00312 -0.01496 0.71660 D29 2.85999 -0.00003 -0.00965 -0.00415 -0.01377 2.84623 D30 1.72030 -0.00006 -0.01394 -0.00370 -0.01765 1.70265 D31 -2.43956 -0.00001 -0.01417 -0.00276 -0.01692 -2.45648 D32 -0.31113 -0.00007 -0.01194 -0.00379 -0.01573 -0.32685 D33 -0.00404 0.00000 0.00051 -0.00055 -0.00004 -0.00407 D34 3.13666 -0.00002 0.00115 -0.00149 -0.00034 3.13632 D35 -3.13684 0.00002 -0.00023 0.00031 0.00009 -3.13675 D36 0.00385 0.00000 0.00041 -0.00063 -0.00021 0.00364 D37 1.05702 0.00039 0.03967 0.00040 0.04013 1.09715 D38 -3.12267 0.00021 0.03846 0.00074 0.03923 -3.08344 D39 -1.10257 0.00020 0.04103 0.00039 0.04137 -1.06120 D40 -2.44802 -0.00017 0.03172 0.00368 0.03538 -2.41265 D41 -0.46846 0.00004 0.03526 0.00356 0.03883 -0.42963 D42 -0.31254 -0.00003 0.03082 0.00520 0.03602 -0.27652 D43 1.66702 0.00018 0.03436 0.00507 0.03946 1.70649 D44 1.65766 -0.00017 0.03003 0.00425 0.03425 1.69191 D45 -2.64596 0.00004 0.03356 0.00412 0.03770 -2.60826 D46 -0.40048 -0.00033 -0.04945 -0.00251 -0.05208 -0.45256 D47 1.50015 -0.00027 -0.05177 -0.00226 -0.05402 1.44613 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.080582 0.001800 NO RMS Displacement 0.014209 0.001200 NO Predicted change in Energy=-3.532506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258402 -0.020453 0.030577 2 6 0 -1.350310 0.834329 0.192644 3 6 0 -2.635211 0.309085 0.380601 4 6 0 -2.829823 -1.085752 0.406638 5 6 0 -1.727435 -1.937982 0.223992 6 6 0 -0.450129 -1.406746 0.039703 7 1 0 -3.625737 2.252551 0.163913 8 1 0 0.739781 0.390777 -0.108060 9 1 0 -1.201803 1.913442 0.170665 10 6 0 -3.825386 1.217029 0.506503 11 6 0 -4.176562 -1.652619 0.663748 12 1 0 -1.867176 -3.017292 0.234293 13 1 0 0.400404 -2.073532 -0.096343 14 1 0 -4.385850 -1.648174 1.757270 15 16 0 -5.528608 -0.745180 -0.196598 16 8 0 -6.585173 -0.679073 0.815942 17 8 0 -4.845495 0.775462 -0.397566 18 1 0 -4.251442 -2.714700 0.366337 19 1 0 -4.228004 1.249324 1.537143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396131 0.000000 3 C 2.424940 1.400778 0.000000 4 C 2.808646 2.433406 1.408589 0.000000 5 C 2.423300 2.798020 2.428558 1.405316 0.000000 6 C 1.399518 2.419945 2.799085 2.429120 1.395595 7 H 4.064882 2.681370 2.192066 3.440445 4.600840 8 H 1.088439 2.157694 3.411163 3.897067 3.408890 9 H 2.156288 1.089505 2.161641 3.420716 3.887493 10 C 3.805423 2.524078 1.502242 2.510761 3.799382 11 C 4.291485 3.794015 2.510820 1.483627 2.504603 12 H 3.407448 3.886370 3.417027 2.165004 1.088368 13 H 2.159923 3.406489 3.888354 3.415123 2.156082 14 H 4.760963 4.222011 2.964931 2.135824 3.082547 15 S 5.324651 4.483807 3.133110 2.786273 4.006068 16 O 6.409260 5.484768 4.094897 3.799417 5.053006 17 O 4.675276 3.545156 2.389227 2.858985 4.179881 18 H 4.828671 4.587193 3.428656 2.162428 2.644648 19 H 4.431682 3.203282 2.181427 2.947122 4.258653 6 7 8 9 10 6 C 0.000000 7 H 4.846687 0.000000 8 H 2.160742 4.753727 0.000000 9 H 3.406731 2.447549 2.483132 0.000000 10 C 4.300519 1.108843 4.679865 2.735136 0.000000 11 C 3.786316 3.975374 5.379738 4.670023 2.895329 12 H 2.154007 5.555965 4.304459 4.975833 4.673132 13 H 1.089274 5.915449 2.487596 4.305150 5.389668 14 H 4.300956 4.281613 5.823132 5.033943 3.176149 15 S 5.126837 3.568933 6.371101 5.091600 2.691762 16 O 6.226622 4.216376 7.460115 6.009841 3.362645 17 O 4.926711 1.996212 5.605988 3.859324 1.432810 18 H 4.033288 5.010596 5.897571 5.546015 3.957230 19 H 4.854830 1.804148 5.303082 3.386179 1.106961 11 12 13 14 15 11 C 0.000000 12 H 2.716621 0.000000 13 H 4.658704 2.478290 0.000000 14 H 1.113379 3.246177 5.150246 0.000000 15 S 1.841648 4.330617 6.076820 2.436984 0.000000 16 O 2.602377 5.297649 7.181578 2.581139 1.464902 17 O 2.733027 4.863601 5.977203 3.275454 1.679102 18 H 1.105476 2.407015 4.718563 1.757907 2.413930 19 H 3.030963 5.047271 5.927209 2.910131 2.945416 16 17 18 19 16 O 0.000000 17 O 2.571916 0.000000 18 H 3.129254 3.621834 0.000000 19 H 3.129711 2.085411 4.133379 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168871 0.453262 -0.090972 2 6 0 2.061912 1.283331 0.095606 3 6 0 0.780786 0.731814 0.224932 4 6 0 0.605204 -0.664585 0.166944 5 6 0 1.723040 -1.490790 -0.039799 6 6 0 2.996413 -0.933600 -0.165287 7 1 0 -0.232015 2.671724 0.097899 8 1 0 4.163920 0.884473 -0.183892 9 1 0 2.195737 2.363731 0.138591 10 6 0 -0.424383 1.615776 0.376289 11 6 0 -0.738626 -1.262413 0.361554 12 1 0 1.598230 -2.570605 -0.094258 13 1 0 3.858890 -1.580570 -0.320463 14 1 0 -0.971128 -1.323439 1.448674 15 16 0 -2.084664 -0.324385 -0.475077 16 8 0 -3.163314 -0.330013 0.516096 17 8 0 -1.418786 1.213878 -0.573756 18 1 0 -0.792303 -2.306531 0.002372 19 1 0 -0.849207 1.583695 1.397982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254930 0.6884936 0.5671949 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0830779038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 -0.000052 -0.000461 Ang= 0.05 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) = -0.789656880856E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000884 -0.000017233 0.000001626 2 6 -0.000017910 0.000028183 -0.000006731 3 6 0.000021637 -0.000006082 0.000022560 4 6 -0.000099188 -0.000023836 -0.000033854 5 6 0.000002660 -0.000011685 0.000010143 6 6 0.000016246 0.000006979 -0.000024721 7 1 0.000018890 -0.000001211 0.000056266 8 1 -0.000002069 0.000003861 -0.000014886 9 1 0.000001831 -0.000004249 -0.000002727 10 6 -0.000085643 -0.000009947 -0.000077722 11 6 0.000130881 0.000248923 0.000253138 12 1 0.000004474 0.000002234 -0.000008812 13 1 -0.000000379 -0.000000193 0.000023431 14 1 -0.000054603 -0.000104495 -0.000219706 15 16 0.000027591 -0.000080688 0.000161291 16 8 0.000031046 0.000022466 -0.000034723 17 8 0.000064519 0.000046680 -0.000077571 18 1 -0.000055967 -0.000100478 -0.000035503 19 1 -0.000004902 0.000000771 0.000008500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253138 RMS 0.000072713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205941 RMS 0.000035465 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 DE= -4.17D-05 DEPred=-3.53D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.6485D+00 4.3212D-01 Trust test= 1.18D+00 RLast= 1.44D-01 DXMaxT set to 9.80D-01 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00730 0.01048 0.01693 0.02001 Eigenvalues --- 0.02057 0.02077 0.02096 0.02122 0.02125 Eigenvalues --- 0.02187 0.04955 0.05807 0.06986 0.07436 Eigenvalues --- 0.08491 0.11384 0.11652 0.11873 0.13031 Eigenvalues --- 0.15544 0.15765 0.16000 0.16005 0.16018 Eigenvalues --- 0.19678 0.21992 0.22245 0.22678 0.23125 Eigenvalues --- 0.24476 0.26911 0.30320 0.32224 0.32269 Eigenvalues --- 0.32710 0.33402 0.34836 0.34896 0.34918 Eigenvalues --- 0.34990 0.35214 0.39242 0.39878 0.41458 Eigenvalues --- 0.43103 0.45814 0.45997 0.48286 0.56490 Eigenvalues --- 0.91157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.65553033D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72785 -0.67490 -0.14560 0.04477 0.04787 Iteration 1 RMS(Cart)= 0.00394117 RMS(Int)= 0.00004615 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00004478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00001 -0.00025 0.00010 -0.00016 2.63815 R2 2.64471 0.00000 0.00014 0.00007 0.00020 2.64491 R3 2.05685 0.00000 -0.00004 0.00004 0.00001 2.05686 R4 2.64709 0.00000 0.00014 0.00004 0.00018 2.64727 R5 2.05887 0.00000 -0.00001 0.00001 -0.00001 2.05886 R6 2.66185 0.00002 -0.00016 0.00001 -0.00017 2.66168 R7 2.83883 0.00001 0.00038 -0.00041 -0.00004 2.83878 R8 2.65566 0.00002 0.00019 0.00014 0.00033 2.65600 R9 2.80365 -0.00006 -0.00005 0.00008 0.00003 2.80367 R10 2.63729 0.00001 -0.00023 0.00011 -0.00012 2.63717 R11 2.05672 0.00000 -0.00002 0.00001 -0.00002 2.05670 R12 2.05843 0.00000 -0.00004 0.00003 0.00000 2.05842 R13 2.09541 -0.00002 -0.00004 -0.00012 -0.00016 2.09525 R14 2.70762 -0.00005 -0.00010 -0.00007 -0.00017 2.70745 R15 2.09185 0.00001 0.00004 0.00001 0.00005 2.09190 R16 2.10398 -0.00021 -0.00025 -0.00023 -0.00048 2.10350 R17 3.48021 -0.00009 -0.00009 -0.00008 -0.00016 3.48005 R18 2.08905 0.00011 0.00028 0.00025 0.00053 2.08958 R19 2.76826 -0.00005 -0.00004 0.00005 0.00001 2.76828 R20 3.17304 0.00003 -0.00011 0.00001 -0.00008 3.17296 A1 2.09274 0.00001 0.00003 -0.00006 -0.00004 2.09270 A2 2.09522 -0.00001 0.00011 0.00002 0.00013 2.09535 A3 2.09522 0.00000 -0.00015 0.00005 -0.00010 2.09512 A4 2.09833 0.00000 -0.00003 0.00004 0.00003 2.09835 A5 2.09147 0.00000 0.00015 -0.00002 0.00012 2.09159 A6 2.09339 0.00001 -0.00012 -0.00002 -0.00015 2.09324 A7 2.09499 0.00001 0.00001 0.00011 0.00011 2.09510 A8 2.10755 -0.00003 0.00008 -0.00042 -0.00038 2.10716 A9 2.08000 0.00002 -0.00011 0.00032 0.00026 2.08026 A10 2.08258 -0.00001 0.00002 -0.00018 -0.00017 2.08241 A11 2.10246 0.00000 0.00040 0.00044 0.00091 2.10337 A12 2.09772 0.00001 -0.00043 -0.00026 -0.00073 2.09699 A13 2.09934 0.00000 -0.00005 0.00014 0.00010 2.09944 A14 2.09375 0.00001 -0.00002 -0.00008 -0.00010 2.09364 A15 2.09007 -0.00001 0.00006 -0.00005 0.00001 2.09008 A16 2.09821 0.00000 0.00003 -0.00004 -0.00001 2.09820 A17 2.09274 0.00000 -0.00015 0.00003 -0.00012 2.09263 A18 2.09223 0.00000 0.00012 0.00001 0.00013 2.09236 A19 1.97783 -0.00001 0.00007 -0.00005 0.00000 1.97782 A20 1.90172 -0.00003 -0.00098 0.00015 -0.00075 1.90098 A21 1.96473 0.00001 0.00003 -0.00001 0.00001 1.96474 A22 1.79368 0.00003 0.00100 -0.00005 0.00091 1.79459 A23 1.90276 -0.00002 -0.00045 0.00005 -0.00039 1.90237 A24 1.91507 0.00002 0.00042 -0.00010 0.00031 1.91538 A25 1.91698 0.00009 0.00016 0.00056 0.00068 1.91766 A26 1.97925 -0.00004 0.00102 0.00024 0.00140 1.98065 A27 1.96270 0.00004 -0.00027 -0.00015 -0.00045 1.96224 A28 1.89532 -0.00003 -0.00003 -0.00015 -0.00021 1.89511 A29 1.82899 -0.00005 -0.00041 -0.00011 -0.00050 1.82849 A30 1.87337 -0.00003 -0.00060 -0.00043 -0.00109 1.87228 A31 1.80168 0.00002 -0.00001 0.00008 0.00004 1.80172 A32 1.77570 0.00007 -0.00029 0.00035 0.00033 1.77602 A33 1.91271 -0.00001 0.00051 -0.00041 0.00004 1.91275 A34 2.08659 -0.00006 -0.00187 -0.00018 -0.00182 2.08478 D1 0.01351 0.00000 0.00021 -0.00061 -0.00040 0.01311 D2 -3.12590 0.00001 -0.00013 0.00012 -0.00001 -3.12591 D3 -3.13385 -0.00001 0.00014 -0.00073 -0.00059 -3.13444 D4 0.00993 0.00000 -0.00020 0.00000 -0.00020 0.00972 D5 -0.01147 0.00000 0.00041 0.00027 0.00068 -0.01079 D6 3.13132 0.00001 0.00094 -0.00026 0.00067 3.13199 D7 3.13589 0.00001 0.00049 0.00039 0.00087 3.13676 D8 -0.00450 0.00001 0.00101 -0.00015 0.00087 -0.00364 D9 -0.00005 0.00001 -0.00102 0.00061 -0.00040 -0.00045 D10 -3.10272 0.00002 -0.00038 0.00040 0.00002 -3.10270 D11 3.13935 0.00000 -0.00067 -0.00012 -0.00079 3.13857 D12 0.03668 0.00001 -0.00004 -0.00033 -0.00037 0.03631 D13 -0.01533 0.00000 0.00119 -0.00027 0.00092 -0.01441 D14 3.09505 -0.00001 0.00103 0.00005 0.00106 3.09611 D15 3.08796 -0.00002 0.00056 -0.00008 0.00049 3.08845 D16 -0.08485 -0.00002 0.00040 0.00024 0.00063 -0.08422 D17 0.27636 -0.00004 -0.00173 0.00088 -0.00086 0.27550 D18 2.26155 -0.00003 -0.00107 0.00089 -0.00021 2.26133 D19 -1.89309 -0.00002 -0.00121 0.00086 -0.00034 -1.89343 D20 -2.82664 -0.00003 -0.00110 0.00068 -0.00044 -2.82708 D21 -0.84145 -0.00002 -0.00044 0.00069 0.00020 -0.84125 D22 1.28710 -0.00001 -0.00058 0.00066 0.00008 1.28718 D23 0.01740 0.00000 -0.00057 -0.00007 -0.00064 0.01676 D24 -3.13313 0.00000 -0.00089 0.00073 -0.00016 -3.13330 D25 -3.09307 0.00001 -0.00043 -0.00040 -0.00081 -3.09388 D26 0.03959 0.00001 -0.00075 0.00040 -0.00034 0.03925 D27 -1.40746 0.00000 -0.00486 -0.00243 -0.00729 -1.41475 D28 0.71660 0.00001 -0.00409 -0.00205 -0.00610 0.71051 D29 2.84623 -0.00003 -0.00431 -0.00256 -0.00683 2.83939 D30 1.70265 -0.00001 -0.00501 -0.00211 -0.00714 1.69551 D31 -2.45648 0.00000 -0.00424 -0.00173 -0.00594 -2.46242 D32 -0.32685 -0.00004 -0.00446 -0.00224 -0.00668 -0.33353 D33 -0.00407 0.00000 -0.00023 0.00007 -0.00016 -0.00423 D34 3.13632 -0.00001 -0.00075 0.00060 -0.00015 3.13617 D35 -3.13675 0.00000 0.00009 -0.00073 -0.00063 -3.13738 D36 0.00364 -0.00001 -0.00044 -0.00019 -0.00063 0.00302 D37 1.09715 0.00001 0.00513 0.00025 0.00543 1.10258 D38 -3.08344 0.00000 0.00530 0.00024 0.00556 -3.07788 D39 -1.06120 0.00001 0.00547 0.00024 0.00571 -1.05550 D40 -2.41265 -0.00001 0.00659 0.00288 0.00944 -2.40321 D41 -0.42963 0.00001 0.00702 0.00258 0.00961 -0.42002 D42 -0.27652 0.00007 0.00745 0.00365 0.01110 -0.26542 D43 1.70649 0.00009 0.00789 0.00335 0.01128 1.71776 D44 1.69191 -0.00002 0.00667 0.00323 0.00988 1.70179 D45 -2.60826 0.00000 0.00711 0.00293 0.01005 -2.59821 D46 -0.45256 -0.00004 -0.00779 -0.00172 -0.00956 -0.46212 D47 1.44613 0.00001 -0.00775 -0.00162 -0.00936 1.43677 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.020821 0.001800 NO RMS Displacement 0.003940 0.001200 NO Predicted change in Energy=-1.199399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258554 -0.020041 0.031504 2 6 0 -1.350749 0.834461 0.192393 3 6 0 -2.635715 0.308946 0.379869 4 6 0 -2.830181 -1.085819 0.406130 5 6 0 -1.727158 -1.937897 0.225259 6 6 0 -0.449876 -1.406489 0.041794 7 1 0 -3.625626 2.252508 0.162122 8 1 0 0.739573 0.391275 -0.107312 9 1 0 -1.202725 1.913619 0.169543 10 6 0 -3.825852 1.217090 0.504418 11 6 0 -4.176748 -1.654004 0.661300 12 1 0 -1.866686 -3.017224 0.235890 13 1 0 0.401079 -2.073042 -0.092719 14 1 0 -4.385288 -1.656834 1.754713 15 16 0 -5.531116 -0.743612 -0.192068 16 8 0 -6.581088 -0.672209 0.826960 17 8 0 -4.844622 0.774455 -0.400496 18 1 0 -4.251672 -2.714531 0.357379 19 1 0 -4.229358 1.249841 1.534724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396049 0.000000 3 C 2.424971 1.400875 0.000000 4 C 2.808824 2.433491 1.408502 0.000000 5 C 2.423326 2.797988 2.428515 1.405494 0.000000 6 C 1.399624 2.419940 2.799090 2.429285 1.395530 7 H 4.064323 2.680828 2.191979 3.440451 4.600833 8 H 1.088443 2.157703 3.411259 3.897252 3.408872 9 H 2.156284 1.089502 2.161637 3.420704 3.887456 10 C 3.805228 2.523866 1.502220 2.510859 3.799526 11 C 4.291704 3.794549 2.511406 1.483640 2.504240 12 H 3.407487 3.886330 3.416949 2.165093 1.088360 13 H 2.159945 3.406431 3.888358 3.415334 2.156100 14 H 4.762192 4.225615 2.969090 2.136140 3.079591 15 S 5.326674 4.484818 3.133423 2.787472 4.008813 16 O 6.405663 5.479888 4.090052 3.797035 5.052193 17 O 4.674385 3.544329 2.388502 2.858188 4.179355 18 H 4.828194 4.586711 3.428299 2.162340 2.644577 19 H 4.431654 3.203245 2.181438 2.947325 4.258800 6 7 8 9 10 6 C 0.000000 7 H 4.846455 0.000000 8 H 2.160781 4.753077 0.000000 9 H 3.406790 2.446497 2.483285 0.000000 10 C 4.300512 1.108759 4.679668 2.734610 0.000000 11 C 3.786110 3.976651 5.379976 4.670607 2.896709 12 H 2.153948 5.556022 4.304444 4.975787 4.673313 13 H 1.089271 5.915208 2.487499 4.305165 5.389666 14 H 4.299330 4.289101 5.824610 5.038810 3.183653 15 S 5.129630 3.568344 6.373123 5.091818 2.690236 16 O 6.224743 4.210788 7.456269 6.003790 3.356309 17 O 4.926047 1.996780 5.605000 3.858245 1.432721 18 H 4.032892 5.010143 5.896990 5.545370 3.957346 19 H 4.854834 1.803849 5.303177 3.385975 1.106987 11 12 13 14 15 11 C 0.000000 12 H 2.715829 0.000000 13 H 4.658394 2.478351 0.000000 14 H 1.113126 3.240500 5.147382 0.000000 15 S 1.841565 4.333648 6.080148 2.436565 0.000000 16 O 2.602348 5.298494 7.180446 2.579099 1.464908 17 O 2.733291 4.863118 5.976651 3.281323 1.679060 18 H 1.105757 2.407185 4.718282 1.757589 2.413170 19 H 3.032812 5.047477 5.927147 2.919155 2.941129 16 17 18 19 16 O 0.000000 17 O 2.571925 0.000000 18 H 3.133331 3.619253 0.000000 19 H 3.118628 2.085574 4.135563 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168634 0.455111 -0.088486 2 6 0 2.060748 1.284064 0.096925 3 6 0 0.779825 0.731354 0.224196 4 6 0 0.605316 -0.665035 0.164834 5 6 0 1.724429 -1.490254 -0.040133 6 6 0 2.997496 -0.931998 -0.163232 7 1 0 -0.233478 2.670918 0.097398 8 1 0 4.163425 0.887148 -0.180369 9 1 0 2.193387 2.364593 0.140273 10 6 0 -0.425957 1.614668 0.374228 11 6 0 -0.738047 -1.265121 0.355781 12 1 0 1.600553 -2.570123 -0.095492 13 1 0 3.860889 -1.578108 -0.316879 14 1 0 -0.970481 -1.334688 1.442144 15 16 0 -2.086564 -0.324559 -0.473803 16 8 0 -3.159592 -0.326924 0.523474 17 8 0 -1.418008 1.212141 -0.577872 18 1 0 -0.790710 -2.306962 -0.010951 19 1 0 -0.852425 1.581702 1.395237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256071 0.6885486 0.5672895 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0977629908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000041 -0.000152 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) = -0.789675228815E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006463 -0.000070514 0.000002993 2 6 -0.000040737 0.000004680 -0.000022061 3 6 0.000064456 -0.000010540 0.000028636 4 6 -0.000027067 -0.000070127 -0.000016157 5 6 -0.000041976 0.000039860 -0.000014923 6 6 0.000015886 0.000057753 -0.000015478 7 1 -0.000005053 0.000011504 0.000007231 8 1 -0.000006547 0.000005939 0.000003332 9 1 0.000011848 -0.000004932 0.000010512 10 6 0.000018217 0.000028379 -0.000016211 11 6 0.000056476 0.000077891 0.000121405 12 1 0.000007405 0.000001421 0.000004384 13 1 -0.000008526 -0.000003666 0.000014100 14 1 -0.000017486 -0.000037172 -0.000092413 15 16 0.000039078 -0.000080511 0.000012113 16 8 -0.000002230 0.000031349 0.000007328 17 8 -0.000051200 0.000038664 -0.000036257 18 1 -0.000007240 -0.000026052 -0.000014858 19 1 -0.000011768 0.000006073 0.000016325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121405 RMS 0.000037033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087407 RMS 0.000018709 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 DE= -1.83D-06 DEPred=-1.20D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.6485D+00 1.0356D-01 Trust test= 1.53D+00 RLast= 3.45D-02 DXMaxT set to 9.80D-01 ITU= 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00132 0.00781 0.01019 0.01686 0.01992 Eigenvalues --- 0.02060 0.02076 0.02099 0.02118 0.02126 Eigenvalues --- 0.02196 0.04507 0.05711 0.06989 0.07459 Eigenvalues --- 0.08525 0.11002 0.11658 0.11898 0.12990 Eigenvalues --- 0.15161 0.15711 0.16000 0.16004 0.16014 Eigenvalues --- 0.19587 0.21981 0.22118 0.22680 0.22862 Eigenvalues --- 0.24426 0.26791 0.30306 0.30814 0.32245 Eigenvalues --- 0.32452 0.32903 0.34837 0.34898 0.34917 Eigenvalues --- 0.34989 0.35199 0.38645 0.39914 0.41516 Eigenvalues --- 0.43009 0.45840 0.46118 0.48720 0.56467 Eigenvalues --- 0.91262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.95744438D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34638 -0.18817 -0.14984 -0.06405 0.05568 Iteration 1 RMS(Cart)= 0.00198958 RMS(Int)= 0.00001739 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 0.00001 -0.00006 0.00002 -0.00004 2.63811 R2 2.64491 -0.00006 0.00004 -0.00011 -0.00007 2.64484 R3 2.05686 0.00000 -0.00001 0.00000 -0.00001 2.05685 R4 2.64727 -0.00002 0.00006 -0.00001 0.00005 2.64731 R5 2.05886 0.00000 -0.00001 0.00000 -0.00001 2.05885 R6 2.66168 0.00003 -0.00005 0.00001 -0.00003 2.66165 R7 2.83878 0.00005 0.00009 0.00005 0.00014 2.83892 R8 2.65600 -0.00005 0.00012 -0.00011 0.00001 2.65601 R9 2.80367 -0.00004 -0.00010 -0.00003 -0.00012 2.80355 R10 2.63717 0.00000 -0.00005 -0.00001 -0.00007 2.63710 R11 2.05670 0.00000 -0.00001 0.00000 -0.00001 2.05669 R12 2.05842 -0.00001 -0.00001 -0.00001 -0.00002 2.05840 R13 2.09525 0.00001 -0.00010 0.00007 -0.00003 2.09522 R14 2.70745 0.00004 -0.00008 0.00015 0.00006 2.70751 R15 2.09190 0.00002 0.00005 0.00004 0.00009 2.09199 R16 2.10350 -0.00009 -0.00035 0.00001 -0.00034 2.10316 R17 3.48005 -0.00002 -0.00012 0.00004 -0.00007 3.47998 R18 2.08958 0.00003 0.00032 -0.00004 0.00028 2.08986 R19 2.76828 0.00001 0.00000 0.00004 0.00005 2.76832 R20 3.17296 0.00003 -0.00005 0.00000 -0.00007 3.17290 A1 2.09270 0.00000 0.00001 -0.00004 -0.00003 2.09267 A2 2.09535 -0.00001 0.00001 -0.00001 0.00000 2.09535 A3 2.09512 0.00001 -0.00002 0.00005 0.00003 2.09515 A4 2.09835 0.00000 0.00000 0.00004 0.00003 2.09839 A5 2.09159 -0.00001 0.00002 -0.00007 -0.00005 2.09154 A6 2.09324 0.00001 -0.00002 0.00004 0.00002 2.09326 A7 2.09510 -0.00001 0.00003 -0.00002 0.00002 2.09512 A8 2.10716 0.00000 -0.00016 -0.00008 -0.00022 2.10694 A9 2.08026 0.00000 0.00012 0.00010 0.00019 2.08045 A10 2.08241 -0.00001 -0.00006 -0.00007 -0.00012 2.08229 A11 2.10337 0.00001 0.00031 0.00018 0.00048 2.10385 A12 2.09699 0.00000 -0.00026 -0.00012 -0.00036 2.09663 A13 2.09944 0.00001 0.00002 0.00009 0.00012 2.09955 A14 2.09364 0.00000 0.00001 -0.00005 -0.00004 2.09360 A15 2.09008 -0.00001 -0.00003 -0.00005 -0.00008 2.09000 A16 2.09820 0.00000 0.00000 -0.00001 -0.00002 2.09818 A17 2.09263 0.00001 -0.00002 0.00005 0.00003 2.09266 A18 2.09236 -0.00001 0.00002 -0.00004 -0.00002 2.09234 A19 1.97782 0.00002 0.00002 0.00010 0.00013 1.97796 A20 1.90098 -0.00002 -0.00025 0.00004 -0.00027 1.90071 A21 1.96474 0.00000 0.00002 0.00003 0.00005 1.96479 A22 1.79459 0.00000 0.00033 -0.00015 0.00021 1.79480 A23 1.90237 -0.00001 -0.00020 0.00003 -0.00017 1.90220 A24 1.91538 0.00000 0.00011 -0.00006 0.00006 1.91544 A25 1.91766 0.00003 0.00054 -0.00001 0.00053 1.91820 A26 1.98065 -0.00001 0.00050 0.00011 0.00057 1.98122 A27 1.96224 0.00001 -0.00016 -0.00017 -0.00032 1.96193 A28 1.89511 -0.00001 -0.00008 -0.00001 -0.00009 1.89502 A29 1.82849 -0.00001 -0.00030 0.00007 -0.00023 1.82826 A30 1.87228 -0.00001 -0.00058 0.00002 -0.00055 1.87174 A31 1.80172 0.00001 -0.00001 0.00000 0.00000 1.80172 A32 1.77602 0.00004 0.00024 0.00010 0.00026 1.77628 A33 1.91275 -0.00003 -0.00010 -0.00015 -0.00023 1.91252 A34 2.08478 -0.00003 -0.00059 -0.00011 -0.00081 2.08397 D1 0.01311 0.00001 -0.00005 0.00023 0.00018 0.01329 D2 -3.12591 0.00000 -0.00006 -0.00020 -0.00025 -3.12616 D3 -3.13444 0.00001 -0.00011 0.00031 0.00020 -3.13424 D4 0.00972 0.00000 -0.00012 -0.00012 -0.00023 0.00949 D5 -0.01079 0.00000 0.00025 -0.00020 0.00005 -0.01074 D6 3.13199 0.00001 0.00044 -0.00005 0.00039 3.13238 D7 3.13676 0.00000 0.00032 -0.00028 0.00004 3.13680 D8 -0.00364 0.00000 0.00050 -0.00013 0.00037 -0.00327 D9 -0.00045 0.00000 -0.00025 0.00000 -0.00026 -0.00071 D10 -3.10270 0.00000 0.00008 -0.00009 -0.00001 -3.10271 D11 3.13857 0.00001 -0.00024 0.00042 0.00018 3.13874 D12 0.03631 0.00001 0.00009 0.00033 0.00043 0.03674 D13 -0.01441 0.00000 0.00034 -0.00024 0.00009 -0.01432 D14 3.09611 -0.00001 0.00047 -0.00045 0.00003 3.09614 D15 3.08845 -0.00001 0.00000 -0.00016 -0.00016 3.08829 D16 -0.08422 -0.00001 0.00014 -0.00036 -0.00022 -0.08444 D17 0.27550 -0.00001 -0.00053 0.00076 0.00024 0.27574 D18 2.26133 0.00000 -0.00027 0.00065 0.00041 2.26174 D19 -1.89343 -0.00001 -0.00029 0.00062 0.00033 -1.89310 D20 -2.82708 0.00000 -0.00020 0.00068 0.00049 -2.82659 D21 -0.84125 0.00000 0.00006 0.00057 0.00066 -0.84059 D22 1.28718 0.00000 0.00004 0.00054 0.00058 1.28775 D23 0.01676 0.00001 -0.00013 0.00027 0.00014 0.01690 D24 -3.13330 0.00000 -0.00012 -0.00009 -0.00020 -3.13350 D25 -3.09388 0.00001 -0.00027 0.00047 0.00019 -3.09369 D26 0.03925 0.00000 -0.00026 0.00011 -0.00016 0.03910 D27 -1.41475 0.00000 -0.00271 -0.00058 -0.00329 -1.41805 D28 0.71051 0.00001 -0.00208 -0.00053 -0.00262 0.70789 D29 2.83939 0.00000 -0.00259 -0.00056 -0.00316 2.83624 D30 1.69551 0.00000 -0.00257 -0.00079 -0.00335 1.69216 D31 -2.46242 0.00000 -0.00194 -0.00074 -0.00268 -2.46510 D32 -0.33353 -0.00001 -0.00245 -0.00076 -0.00321 -0.33674 D33 -0.00423 0.00000 -0.00017 -0.00005 -0.00022 -0.00445 D34 3.13617 -0.00001 -0.00035 -0.00020 -0.00055 3.13562 D35 -3.13738 0.00001 -0.00018 0.00031 0.00012 -3.13726 D36 0.00302 0.00000 -0.00036 0.00016 -0.00021 0.00281 D37 1.10258 -0.00002 0.00195 0.00021 0.00214 1.10472 D38 -3.07788 0.00000 0.00203 0.00026 0.00228 -3.07560 D39 -1.05550 -0.00001 0.00201 0.00020 0.00222 -1.05328 D40 -2.40321 0.00001 0.00340 0.00123 0.00463 -2.39857 D41 -0.42002 0.00000 0.00337 0.00110 0.00447 -0.41555 D42 -0.26542 0.00004 0.00436 0.00127 0.00564 -0.25978 D43 1.71776 0.00003 0.00434 0.00115 0.00548 1.72324 D44 1.70179 0.00001 0.00369 0.00136 0.00506 1.70684 D45 -2.59821 0.00000 0.00367 0.00123 0.00490 -2.59332 D46 -0.46212 0.00000 -0.00345 -0.00095 -0.00437 -0.46649 D47 1.43677 0.00002 -0.00337 -0.00095 -0.00433 1.43244 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010948 0.001800 NO RMS Displacement 0.001989 0.001200 NO Predicted change in Energy=-1.861779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258603 -0.019928 0.032177 2 6 0 -1.350960 0.834470 0.192334 3 6 0 -2.635982 0.308880 0.379393 4 6 0 -2.830401 -1.085875 0.405668 5 6 0 -1.727158 -1.937789 0.225330 6 6 0 -0.449826 -1.406351 0.042566 7 1 0 -3.625825 2.252502 0.160411 8 1 0 0.739554 0.391474 -0.106123 9 1 0 -1.202948 1.913628 0.169640 10 6 0 -3.826120 1.217255 0.503130 11 6 0 -4.176715 -1.654733 0.660291 12 1 0 -1.866532 -3.017128 0.236151 13 1 0 0.401276 -2.072889 -0.091008 14 1 0 -4.384795 -1.661090 1.753592 15 16 0 -5.532345 -0.743064 -0.189619 16 8 0 -6.578901 -0.668874 0.832753 17 8 0 -4.844543 0.773845 -0.401847 18 1 0 -4.251598 -2.714510 0.353220 19 1 0 -4.229938 1.250672 1.533343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396026 0.000000 3 C 2.424995 1.400899 0.000000 4 C 2.808894 2.433513 1.408486 0.000000 5 C 2.423252 2.797863 2.428420 1.405498 0.000000 6 C 1.399587 2.419866 2.799062 2.429339 1.395495 7 H 4.064303 2.680829 2.192124 3.440583 4.600836 8 H 1.088438 2.157678 3.411274 3.897316 3.408811 9 H 2.156228 1.089497 2.161665 3.420721 3.887327 10 C 3.805205 2.523793 1.502293 2.511048 3.799621 11 C 4.291703 3.794734 2.511681 1.483575 2.503926 12 H 3.407382 3.886199 3.416856 2.165068 1.088354 13 H 2.159923 3.406369 3.888320 3.415350 2.156050 14 H 4.762577 4.227233 2.971120 2.136331 3.078178 15 S 5.327708 4.485364 3.133574 2.787900 4.009864 16 O 6.403766 5.477367 4.087560 3.795727 5.051586 17 O 4.674323 3.544270 2.388361 2.857867 4.179043 18 H 4.827821 4.586376 3.428089 2.162176 2.644324 19 H 4.431639 3.203131 2.181575 2.947848 4.259236 6 7 8 9 10 6 C 0.000000 7 H 4.846448 0.000000 8 H 2.160765 4.752999 0.000000 9 H 3.406699 2.446478 2.483206 0.000000 10 C 4.300557 1.108743 4.679581 2.734443 0.000000 11 C 3.785893 3.977417 5.379968 4.670891 2.897573 12 H 2.153865 5.556064 4.304347 4.975652 4.673464 13 H 1.089261 5.915214 2.487517 4.305088 5.389705 14 H 4.298428 4.293072 5.824990 5.040998 3.187577 15 S 5.130874 3.568019 6.374235 5.092226 2.689602 16 O 6.223651 4.207985 7.454235 6.000825 3.353199 17 O 4.925880 1.996957 5.604980 3.858356 1.432753 18 H 4.032525 5.009988 5.896587 5.545054 3.957560 19 H 4.855042 1.803763 5.303011 3.385538 1.107035 11 12 13 14 15 11 C 0.000000 12 H 2.715320 0.000000 13 H 4.658037 2.478219 0.000000 14 H 1.112945 3.237764 5.145736 0.000000 15 S 1.841526 4.334840 6.081613 2.436332 0.000000 16 O 2.602337 5.298741 7.179656 2.578089 1.464933 17 O 2.733518 4.862825 5.976548 3.284234 1.679025 18 H 1.105906 2.407036 4.717865 1.757407 2.412797 19 H 3.034210 5.048021 5.927286 2.924183 2.939362 16 17 18 19 16 O 0.000000 17 O 2.571706 0.000000 18 H 3.135430 3.618056 0.000000 19 H 3.113375 2.085681 4.137128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168571 0.455908 -0.086946 2 6 0 2.060220 1.284387 0.097627 3 6 0 0.779360 0.731191 0.223686 4 6 0 0.605335 -0.665213 0.163639 5 6 0 1.724984 -1.489874 -0.040677 6 6 0 2.997972 -0.931199 -0.162285 7 1 0 -0.234367 2.670646 0.096101 8 1 0 4.163292 0.888334 -0.177694 9 1 0 2.192506 2.364925 0.141671 10 6 0 -0.426732 1.614360 0.372806 11 6 0 -0.737656 -1.266417 0.353168 12 1 0 1.601600 -2.569776 -0.096381 13 1 0 3.861745 -1.577023 -0.314915 14 1 0 -0.970013 -1.340047 1.439094 15 16 0 -2.087457 -0.324828 -0.473068 16 8 0 -3.157609 -0.325324 0.527334 17 8 0 -1.417901 1.211202 -0.579995 18 1 0 -0.789756 -2.307174 -0.017151 19 1 0 -0.853943 1.581476 1.393558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256209 0.6885880 0.5673423 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1050838826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000026 -0.000078 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677365445E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020364 -0.000043626 -0.000007659 2 6 -0.000053406 0.000007361 0.000015475 3 6 0.000030200 0.000041191 0.000011430 4 6 0.000005603 -0.000029402 -0.000003296 5 6 -0.000038350 0.000008744 0.000009469 6 6 0.000034948 0.000035318 -0.000003230 7 1 0.000002376 0.000000494 -0.000005339 8 1 -0.000002375 0.000006383 0.000002302 9 1 0.000004537 -0.000000988 -0.000001502 10 6 0.000052279 0.000007338 -0.000003841 11 6 -0.000022721 -0.000022310 0.000008405 12 1 0.000004264 -0.000006730 -0.000003858 13 1 -0.000003548 -0.000006450 -0.000003015 14 1 0.000003756 -0.000000261 -0.000005632 15 16 0.000021322 -0.000067651 -0.000029801 16 8 -0.000016783 0.000024006 0.000015958 17 8 -0.000048324 0.000038750 0.000003385 18 1 0.000007735 0.000006302 0.000000079 19 1 -0.000001876 0.000001530 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067651 RMS 0.000022343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038653 RMS 0.000010434 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 20 21 22 DE= -2.14D-07 DEPred=-1.86D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.63D-02 DXMaxT set to 9.80D-01 ITU= 0 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00119 0.00751 0.01034 0.01676 0.01900 Eigenvalues --- 0.02057 0.02069 0.02099 0.02124 0.02132 Eigenvalues --- 0.02198 0.04051 0.05675 0.06982 0.07487 Eigenvalues --- 0.08230 0.11084 0.11608 0.11892 0.13044 Eigenvalues --- 0.14817 0.15633 0.16000 0.16004 0.16016 Eigenvalues --- 0.19511 0.21839 0.22022 0.22680 0.22891 Eigenvalues --- 0.24391 0.26670 0.30144 0.30408 0.32245 Eigenvalues --- 0.32585 0.33192 0.34840 0.34895 0.34918 Eigenvalues --- 0.34990 0.35208 0.38060 0.39850 0.41623 Eigenvalues --- 0.43163 0.45838 0.46194 0.48237 0.56636 Eigenvalues --- 0.91365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.26981682D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06605 0.00754 -0.15905 0.07294 0.01252 Iteration 1 RMS(Cart)= 0.00036592 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63811 0.00003 0.00003 0.00004 0.00007 2.63818 R2 2.64484 -0.00002 -0.00003 -0.00003 -0.00006 2.64477 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64731 -0.00003 -0.00001 -0.00005 -0.00006 2.64726 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R6 2.66165 0.00004 0.00001 0.00005 0.00006 2.66171 R7 2.83892 -0.00001 -0.00003 -0.00001 -0.00004 2.83888 R8 2.65601 -0.00001 -0.00002 -0.00001 -0.00003 2.65598 R9 2.80355 0.00001 -0.00005 0.00004 -0.00001 2.80354 R10 2.63710 0.00003 0.00003 0.00004 0.00007 2.63717 R11 2.05669 0.00001 0.00000 0.00002 0.00002 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09522 0.00000 -0.00001 0.00002 0.00002 2.09524 R14 2.70751 0.00004 0.00001 0.00003 0.00004 2.70755 R15 2.09199 0.00000 0.00002 0.00000 0.00003 2.09202 R16 2.10316 -0.00001 -0.00009 0.00003 -0.00006 2.10310 R17 3.47998 0.00000 -0.00006 -0.00003 -0.00009 3.47989 R18 2.08986 -0.00001 0.00005 -0.00003 0.00001 2.08987 R19 2.76832 0.00002 0.00000 0.00002 0.00002 2.76834 R20 3.17290 0.00004 0.00011 0.00006 0.00018 3.17308 A1 2.09267 0.00000 0.00000 0.00000 -0.00001 2.09266 A2 2.09535 -0.00001 -0.00002 -0.00003 -0.00006 2.09529 A3 2.09515 0.00001 0.00003 0.00003 0.00006 2.09522 A4 2.09839 0.00000 0.00001 0.00002 0.00003 2.09842 A5 2.09154 -0.00001 -0.00003 -0.00003 -0.00006 2.09147 A6 2.09326 0.00000 0.00003 0.00001 0.00003 2.09329 A7 2.09512 0.00000 0.00000 -0.00001 -0.00001 2.09511 A8 2.10694 0.00000 -0.00009 -0.00001 -0.00011 2.10683 A9 2.08045 0.00000 0.00010 0.00001 0.00013 2.08058 A10 2.08229 -0.00001 -0.00001 -0.00001 -0.00002 2.08226 A11 2.10385 0.00001 -0.00002 0.00004 0.00003 2.10388 A12 2.09663 0.00000 0.00003 -0.00003 0.00000 2.09662 A13 2.09955 0.00000 0.00002 0.00002 0.00004 2.09959 A14 2.09360 0.00000 0.00001 0.00002 0.00003 2.09363 A15 2.09000 -0.00001 -0.00002 -0.00004 -0.00006 2.08994 A16 2.09818 0.00000 -0.00001 -0.00001 -0.00002 2.09816 A17 2.09266 0.00001 0.00003 0.00004 0.00007 2.09273 A18 2.09234 -0.00001 -0.00002 -0.00003 -0.00005 2.09230 A19 1.97796 0.00000 -0.00005 0.00000 -0.00006 1.97790 A20 1.90071 0.00000 0.00033 0.00002 0.00037 1.90108 A21 1.96479 0.00000 -0.00006 0.00000 -0.00006 1.96473 A22 1.79480 0.00000 -0.00009 -0.00004 -0.00014 1.79466 A23 1.90220 0.00000 0.00001 0.00001 0.00003 1.90222 A24 1.91544 0.00000 -0.00014 0.00000 -0.00015 1.91529 A25 1.91820 -0.00001 0.00020 -0.00010 0.00010 1.91829 A26 1.98122 -0.00001 -0.00022 0.00005 -0.00014 1.98108 A27 1.96193 0.00000 0.00003 -0.00006 -0.00004 1.96189 A28 1.89502 0.00001 0.00005 0.00005 0.00009 1.89512 A29 1.82826 0.00000 -0.00004 0.00001 -0.00003 1.82823 A30 1.87174 0.00000 -0.00001 0.00005 0.00003 1.87176 A31 1.80172 0.00001 0.00009 0.00003 0.00012 1.80184 A32 1.77628 0.00001 0.00013 0.00000 0.00018 1.77646 A33 1.91252 -0.00002 -0.00026 -0.00008 -0.00035 1.91217 A34 2.08397 0.00000 0.00029 -0.00003 0.00031 2.08428 D1 0.01329 0.00000 -0.00004 -0.00001 -0.00005 0.01324 D2 -3.12616 0.00000 -0.00003 0.00007 0.00004 -3.12612 D3 -3.13424 0.00000 -0.00004 -0.00002 -0.00005 -3.13429 D4 0.00949 0.00000 -0.00003 0.00007 0.00004 0.00953 D5 -0.01074 0.00000 -0.00001 -0.00005 -0.00005 -0.01079 D6 3.13238 0.00000 -0.00002 -0.00006 -0.00008 3.13230 D7 3.13680 0.00000 -0.00001 -0.00004 -0.00005 3.13674 D8 -0.00327 0.00000 -0.00002 -0.00006 -0.00008 -0.00335 D9 -0.00071 0.00000 0.00011 0.00004 0.00015 -0.00056 D10 -3.10271 0.00000 -0.00001 0.00010 0.00009 -3.10262 D11 3.13874 0.00000 0.00010 -0.00005 0.00005 3.13880 D12 0.03674 0.00000 -0.00002 0.00002 0.00000 0.03674 D13 -0.01432 0.00000 -0.00013 -0.00001 -0.00013 -0.01445 D14 3.09614 0.00000 -0.00002 -0.00007 -0.00009 3.09605 D15 3.08829 0.00000 -0.00002 -0.00007 -0.00008 3.08820 D16 -0.08444 0.00000 0.00009 -0.00013 -0.00004 -0.08448 D17 0.27574 0.00000 0.00032 0.00015 0.00047 0.27621 D18 2.26174 0.00001 0.00039 0.00012 0.00050 2.26224 D19 -1.89310 0.00000 0.00040 0.00014 0.00054 -1.89256 D20 -2.82659 0.00000 0.00021 0.00021 0.00042 -2.82617 D21 -0.84059 0.00001 0.00028 0.00018 0.00045 -0.84014 D22 1.28775 0.00000 0.00029 0.00020 0.00048 1.28824 D23 0.01690 0.00000 0.00008 -0.00005 0.00003 0.01693 D24 -3.13350 0.00000 0.00012 0.00001 0.00012 -3.13337 D25 -3.09369 0.00000 -0.00003 0.00001 -0.00002 -3.09371 D26 0.03910 0.00000 0.00001 0.00007 0.00008 0.03918 D27 -1.41805 0.00000 0.00040 -0.00017 0.00024 -1.41781 D28 0.70789 0.00000 0.00046 -0.00014 0.00033 0.70822 D29 2.83624 0.00000 0.00030 -0.00008 0.00023 2.83647 D30 1.69216 0.00000 0.00051 -0.00023 0.00028 1.69244 D31 -2.46510 0.00000 0.00057 -0.00020 0.00037 -2.46472 D32 -0.33674 0.00000 0.00042 -0.00014 0.00028 -0.33647 D33 -0.00445 0.00000 -0.00001 0.00008 0.00007 -0.00438 D34 3.13562 0.00000 0.00000 0.00009 0.00009 3.13571 D35 -3.13726 0.00000 -0.00005 0.00002 -0.00003 -3.13729 D36 0.00281 0.00000 -0.00004 0.00004 -0.00001 0.00280 D37 1.10472 -0.00002 -0.00158 0.00011 -0.00146 1.10326 D38 -3.07560 -0.00001 -0.00153 0.00009 -0.00143 -3.07703 D39 -1.05328 -0.00001 -0.00162 0.00009 -0.00153 -1.05482 D40 -2.39857 0.00002 -0.00112 0.00041 -0.00071 -2.39929 D41 -0.41555 0.00000 -0.00132 0.00034 -0.00098 -0.41653 D42 -0.25978 0.00001 -0.00097 0.00036 -0.00061 -0.26040 D43 1.72324 -0.00001 -0.00118 0.00028 -0.00089 1.72236 D44 1.70684 0.00002 -0.00100 0.00041 -0.00059 1.70625 D45 -2.59332 0.00000 -0.00120 0.00034 -0.00086 -2.59418 D46 -0.46649 0.00001 0.00191 -0.00032 0.00158 -0.46491 D47 1.43244 0.00002 0.00197 -0.00030 0.00167 1.43412 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001673 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-3.990054D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1087 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,19) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8415 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4649 -DE/DX = 0.0 ! ! R20 R(15,17) 1.679 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9012 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0544 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0435 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2287 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8362 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.935 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0417 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7189 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.201 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3062 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5416 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.128 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2954 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9545 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7481 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2168 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9006 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8825 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3286 -DE/DX = 0.0 ! ! A20 A(3,10,17) 108.9027 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.5743 -DE/DX = 0.0 ! ! A22 A(7,10,17) 102.8344 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.9879 -DE/DX = 0.0 ! ! A24 A(17,10,19) 109.7464 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9045 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5158 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.4102 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5768 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7517 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.2425 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.2312 -DE/DX = 0.0 ! ! A32 A(11,15,17) 101.7733 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5793 -DE/DX = 0.0 ! ! A34 A(10,17,15) 119.4026 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7616 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.1158 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5789 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5437 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6153 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4723 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7252 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1873 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0405 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7722 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8368 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1052 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8202 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.396 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9458 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.838 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.7988 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 129.5882 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -108.4666 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.9518 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -48.1623 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 73.7829 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9682 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5361 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2555 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2402 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2481 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.5589 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 162.5046 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9534 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2396 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -19.2939 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2549 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6576 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7516 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1609 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 63.2957 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) -176.2189 -DE/DX = 0.0 ! ! D39 D(19,10,17,15) -60.3486 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -137.4282 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -23.8092 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -14.8845 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 98.7345 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) 97.795 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -148.586 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -26.7278 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) 82.073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258603 -0.019928 0.032177 2 6 0 -1.350960 0.834470 0.192334 3 6 0 -2.635982 0.308880 0.379393 4 6 0 -2.830401 -1.085875 0.405668 5 6 0 -1.727158 -1.937789 0.225330 6 6 0 -0.449826 -1.406351 0.042566 7 1 0 -3.625825 2.252502 0.160411 8 1 0 0.739554 0.391474 -0.106123 9 1 0 -1.202948 1.913628 0.169640 10 6 0 -3.826120 1.217255 0.503130 11 6 0 -4.176715 -1.654733 0.660291 12 1 0 -1.866532 -3.017128 0.236151 13 1 0 0.401276 -2.072889 -0.091008 14 1 0 -4.384795 -1.661090 1.753592 15 16 0 -5.532345 -0.743064 -0.189619 16 8 0 -6.578901 -0.668874 0.832753 17 8 0 -4.844543 0.773845 -0.401847 18 1 0 -4.251598 -2.714510 0.353220 19 1 0 -4.229938 1.250672 1.533343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396026 0.000000 3 C 2.424995 1.400899 0.000000 4 C 2.808894 2.433513 1.408486 0.000000 5 C 2.423252 2.797863 2.428420 1.405498 0.000000 6 C 1.399587 2.419866 2.799062 2.429339 1.395495 7 H 4.064303 2.680829 2.192124 3.440583 4.600836 8 H 1.088438 2.157678 3.411274 3.897316 3.408811 9 H 2.156228 1.089497 2.161665 3.420721 3.887327 10 C 3.805205 2.523793 1.502293 2.511048 3.799621 11 C 4.291703 3.794734 2.511681 1.483575 2.503926 12 H 3.407382 3.886199 3.416856 2.165068 1.088354 13 H 2.159923 3.406369 3.888320 3.415350 2.156050 14 H 4.762577 4.227233 2.971120 2.136331 3.078178 15 S 5.327708 4.485364 3.133574 2.787900 4.009864 16 O 6.403766 5.477367 4.087560 3.795727 5.051586 17 O 4.674323 3.544270 2.388361 2.857867 4.179043 18 H 4.827821 4.586376 3.428089 2.162176 2.644324 19 H 4.431639 3.203131 2.181575 2.947848 4.259236 6 7 8 9 10 6 C 0.000000 7 H 4.846448 0.000000 8 H 2.160765 4.752999 0.000000 9 H 3.406699 2.446478 2.483206 0.000000 10 C 4.300557 1.108743 4.679581 2.734443 0.000000 11 C 3.785893 3.977417 5.379968 4.670891 2.897573 12 H 2.153865 5.556064 4.304347 4.975652 4.673464 13 H 1.089261 5.915214 2.487517 4.305088 5.389705 14 H 4.298428 4.293072 5.824990 5.040998 3.187577 15 S 5.130874 3.568019 6.374235 5.092226 2.689602 16 O 6.223651 4.207985 7.454235 6.000825 3.353199 17 O 4.925880 1.996957 5.604980 3.858356 1.432753 18 H 4.032525 5.009988 5.896587 5.545054 3.957560 19 H 4.855042 1.803763 5.303011 3.385538 1.107035 11 12 13 14 15 11 C 0.000000 12 H 2.715320 0.000000 13 H 4.658037 2.478219 0.000000 14 H 1.112945 3.237764 5.145736 0.000000 15 S 1.841526 4.334840 6.081613 2.436332 0.000000 16 O 2.602337 5.298741 7.179656 2.578089 1.464933 17 O 2.733518 4.862825 5.976548 3.284234 1.679025 18 H 1.105906 2.407036 4.717865 1.757407 2.412797 19 H 3.034210 5.048021 5.927286 2.924183 2.939362 16 17 18 19 16 O 0.000000 17 O 2.571706 0.000000 18 H 3.135430 3.618056 0.000000 19 H 3.113375 2.085681 4.137128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168571 0.455908 -0.086946 2 6 0 2.060220 1.284387 0.097627 3 6 0 0.779360 0.731191 0.223686 4 6 0 0.605335 -0.665213 0.163639 5 6 0 1.724984 -1.489874 -0.040677 6 6 0 2.997972 -0.931199 -0.162285 7 1 0 -0.234367 2.670646 0.096101 8 1 0 4.163292 0.888334 -0.177694 9 1 0 2.192506 2.364925 0.141671 10 6 0 -0.426732 1.614360 0.372806 11 6 0 -0.737656 -1.266417 0.353168 12 1 0 1.601600 -2.569776 -0.096381 13 1 0 3.861745 -1.577023 -0.314915 14 1 0 -0.970013 -1.340047 1.439094 15 16 0 -2.087457 -0.324828 -0.473068 16 8 0 -3.157609 -0.325324 0.527334 17 8 0 -1.417901 1.211202 -0.579995 18 1 0 -0.789756 -2.307174 -0.017151 19 1 0 -0.853943 1.581476 1.393558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256209 0.6885880 0.5673423 ********************************************************************** 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 -- -1.16079 -1.11125 -1.07104 -1.00379 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65331 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45467 -0.44917 -0.40692 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12389 0.13385 0.15745 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17637 0.18301 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19953 0.20471 0.20771 Alpha virt. eigenvalues -- 0.20976 0.21368 0.21553 0.21826 0.22189 Alpha virt. eigenvalues -- 0.22963 0.23364 0.26552 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16079 -1.11125 -1.07104 -1.00379 -0.98288 1 1 C 1S 0.02681 0.30630 -0.20271 -0.33293 0.12016 2 1PX -0.01671 -0.11470 0.04477 0.04997 0.05324 3 1PY -0.00480 -0.04465 0.04221 -0.01895 -0.15161 4 1PZ 0.00146 0.01058 -0.00321 -0.00641 -0.01721 5 2 C 1S 0.04604 0.33283 -0.11022 -0.30104 -0.25345 6 1PX -0.02293 -0.03503 -0.06214 -0.06720 0.15206 7 1PY -0.01832 -0.11931 0.06341 0.03184 -0.03077 8 1PZ 0.00045 -0.00341 0.00727 0.01176 -0.02354 9 3 C 1S 0.13610 0.38618 0.06577 -0.01048 -0.39830 10 1PX -0.04642 0.06538 -0.14803 -0.11092 0.00918 11 1PY -0.02672 -0.06333 0.06624 -0.16872 -0.10196 12 1PZ -0.00315 -0.01563 0.00184 0.01147 -0.01946 13 4 C 1S 0.15794 0.36638 -0.05468 0.40562 -0.04514 14 1PX -0.04855 0.09675 -0.08983 -0.10185 0.07736 15 1PY 0.02180 0.06035 0.05200 -0.11155 -0.16556 16 1PZ 0.00247 -0.00852 0.00770 0.01291 -0.02785 17 5 C 1S 0.05803 0.32374 -0.18375 0.18932 0.29228 18 1PX -0.02541 0.00044 -0.03876 -0.16877 0.10611 19 1PY 0.02354 0.12507 -0.04911 -0.00471 0.00592 20 1PZ 0.00425 0.00907 -0.00016 0.02322 -0.01415 21 6 C 1S 0.02876 0.30688 -0.21963 -0.15111 0.36046 22 1PX -0.01697 -0.09889 0.04662 -0.06040 -0.04437 23 1PY 0.00711 0.06946 -0.03947 -0.11449 -0.02424 24 1PZ 0.00254 0.01732 -0.00894 0.00024 0.00383 25 7 H 1S 0.04344 0.06851 0.13024 -0.06308 -0.12697 26 8 H 1S 0.00537 0.08613 -0.06565 -0.13332 0.04939 27 9 H 1S 0.01368 0.09938 -0.02202 -0.12621 -0.12390 28 10 C 1S 0.16120 0.18124 0.35677 -0.09926 -0.26673 29 1PX -0.04585 0.04939 -0.10910 0.02869 -0.18784 30 1PY -0.07160 -0.05003 -0.06425 -0.03242 0.00293 31 1PZ -0.03873 -0.02539 -0.10947 0.04084 -0.06853 32 11 C 1S 0.23185 0.08730 -0.01233 0.44144 -0.02764 33 1PX -0.04992 0.09983 0.01376 0.11243 -0.00168 34 1PY 0.07261 0.02400 0.02891 0.01410 -0.02588 35 1PZ -0.02520 -0.00377 -0.00258 -0.01307 -0.01615 36 12 H 1S 0.01993 0.09405 -0.05959 0.10086 0.12477 37 13 H 1S 0.00602 0.08673 -0.07204 -0.05855 0.15374 38 14 H 1S 0.09758 0.02876 -0.01012 0.17638 -0.02075 39 15 S 1S 0.57417 -0.15247 -0.08844 0.02181 0.06621 40 1PX -0.05114 0.11366 0.18569 0.14049 0.07123 41 1PY 0.06730 0.00463 0.12781 -0.09950 0.12191 42 1PZ 0.23574 -0.07907 -0.09891 -0.00693 -0.05455 43 1D 0 -0.00365 -0.00592 -0.01744 -0.00588 -0.01521 44 1D+1 -0.04777 0.02849 0.03679 0.02838 0.00842 45 1D-1 -0.00692 0.00253 0.00422 -0.00691 -0.00313 46 1D+2 0.02411 -0.01126 -0.02691 -0.00095 -0.02387 47 1D-2 0.00741 -0.00014 0.01541 -0.01638 0.01551 48 16 O 1S 0.47020 -0.24434 -0.33627 -0.18686 -0.13311 49 1PX 0.21758 -0.08186 -0.08830 -0.02085 -0.01674 50 1PY 0.00882 0.00105 0.02102 -0.02022 0.02141 51 1PZ -0.16648 0.07861 0.09288 0.04590 0.01482 52 17 O 1S 0.32464 0.07941 0.59708 -0.20660 0.41871 53 1PX 0.00066 0.07356 0.13726 -0.01265 -0.07856 54 1PY -0.12126 0.02224 -0.00712 -0.02889 -0.08765 55 1PZ 0.09602 0.03316 0.14165 -0.03830 -0.01352 56 18 H 1S 0.07885 0.03200 -0.02010 0.19526 0.00361 57 19 H 1S 0.07077 0.06278 0.12996 -0.02899 -0.11231 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87000 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28146 0.24825 -0.14395 -0.21357 0.20146 2 1PX 0.03772 0.12614 0.02553 -0.12821 0.07092 3 1PY -0.14873 -0.12466 -0.20584 0.14111 0.16124 4 1PZ -0.01415 -0.02346 -0.01594 0.02448 0.00483 5 2 C 1S -0.28710 -0.14605 -0.15196 0.30060 -0.08857 6 1PX -0.13711 0.12527 -0.20315 -0.07317 0.25780 7 1PY 0.02351 0.02714 -0.04598 0.17445 -0.01071 8 1PZ 0.01764 -0.01255 0.02573 0.01944 -0.02302 9 3 C 1S 0.05669 -0.17356 0.25409 -0.09591 -0.17866 10 1PX -0.13367 -0.18464 -0.06770 0.15515 -0.13885 11 1PY 0.02211 0.13581 -0.00430 0.31348 -0.07406 12 1PZ 0.01787 0.03741 0.02039 -0.00033 0.03982 13 4 C 1S 0.03787 -0.19600 -0.10111 -0.27450 0.12801 14 1PX 0.16194 -0.19743 -0.00123 0.07479 0.12840 15 1PY -0.00851 -0.07626 0.25829 -0.21594 -0.11421 16 1PZ -0.01757 0.03066 -0.00460 -0.03356 -0.04556 17 5 C 1S 0.32375 -0.12608 -0.09557 0.30200 0.15640 18 1PX 0.07464 0.14315 0.21457 0.09919 -0.21979 19 1PY -0.00020 -0.05842 0.04710 -0.17912 0.00723 20 1PZ -0.00822 -0.02000 -0.03028 -0.02773 0.02229 21 6 C 1S 0.17653 0.28046 0.23752 -0.01773 -0.21942 22 1PX -0.10657 0.14620 0.04376 -0.16229 -0.08421 23 1PY -0.16701 0.07098 -0.06221 -0.24045 0.11834 24 1PZ 0.00230 -0.01266 -0.01120 0.00260 0.01725 25 7 H 1S 0.15136 0.17100 -0.06168 0.10114 0.10234 26 8 H 1S -0.13962 0.15060 -0.09790 -0.13272 0.17183 27 9 H 1S -0.12457 -0.03933 -0.11002 0.23384 -0.02784 28 10 C 1S 0.31071 0.33293 -0.01343 0.07133 0.21297 29 1PX -0.00176 -0.02243 0.18104 0.04605 -0.06393 30 1PY 0.03848 0.06998 -0.11174 0.11506 0.06729 31 1PZ 0.00343 0.05456 0.10457 0.03128 0.19317 32 11 C 1S -0.28664 0.31376 -0.14200 0.07444 -0.24166 33 1PX 0.05833 -0.08875 -0.14996 -0.15346 0.05050 34 1PY -0.01344 -0.04469 0.14048 -0.10891 0.12966 35 1PZ 0.02108 0.02320 -0.06149 -0.02971 -0.11061 36 12 H 1S 0.14140 -0.02966 -0.08513 0.23681 0.07997 37 13 H 1S 0.08705 0.16957 0.14881 0.00049 -0.18706 38 14 H 1S -0.11914 0.16352 -0.08572 0.03906 -0.18517 39 15 S 1S -0.20953 0.00605 0.35366 0.19695 0.25804 40 1PX -0.19604 0.07572 0.12612 0.06253 -0.00123 41 1PY -0.01408 -0.17732 0.06909 -0.03579 0.08590 42 1PZ 0.04187 0.06667 -0.04774 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24 1PZ 0.97847 25 7 H 1S 0.84542 26 8 H 1S 0.84914 27 9 H 1S 0.85110 28 10 C 1S 1.09791 29 1PX 0.88618 30 1PY 1.04877 31 1PZ 0.98792 32 11 C 1S 1.13563 33 1PX 1.09586 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85413 38 14 H 1S 0.79086 39 15 S 1S 1.83800 40 1PX 0.77487 41 1PY 0.76268 42 1PZ 1.04886 43 1D 0 0.08568 44 1D+1 0.07035 45 1D-1 0.03364 46 1D+2 0.06081 47 1D-2 0.10480 48 16 O 1S 1.88505 49 1PX 1.49444 50 1PY 1.70003 51 1PZ 1.62408 52 17 O 1S 1.86895 53 1PX 1.59210 54 1PY 1.50883 55 1PZ 1.58884 56 18 H 1S 0.81137 57 19 H 1S 0.86160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125057 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207556 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111157 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790855 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779694 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811371 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861602 Mulliken charges: 1 1 C -0.166754 2 C -0.125057 3 C -0.100460 4 C 0.095715 5 C -0.207556 6 C -0.111157 7 H 0.154576 8 H 0.150858 9 H 0.148904 10 C -0.020768 11 C -0.611918 12 H 0.153590 13 H 0.145871 14 H 0.209145 15 S 1.220306 16 O -0.703602 17 O -0.558719 18 H 0.188629 19 H 0.138398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015896 2 C 0.023847 3 C -0.100460 4 C 0.095715 5 C -0.053965 6 C 0.034714 10 C 0.272205 11 C -0.214144 15 S 1.220306 16 O -0.703602 17 O -0.558719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9689 Y= -0.9211 Z= -0.8319 Tot= 4.1584 N-N= 3.411050838826D+02 E-N=-6.104273700585D+02 KE=-3.436872686095D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160794 -0.937717 2 O -1.111252 -1.081515 3 O -1.071041 -0.934260 4 O -1.003790 -0.991737 5 O -0.982879 -0.937164 6 O -0.916743 -0.877257 7 O -0.869998 -0.845286 8 O -0.806929 -0.725389 9 O -0.787869 -0.763317 10 O -0.716413 -0.688474 11 O -0.653310 -0.584970 12 O -0.620953 -0.557339 13 O -0.609320 -0.553344 14 O -0.586247 -0.580593 15 O -0.563392 -0.506727 16 O -0.544219 -0.498855 17 O -0.535613 -0.487355 18 O -0.528065 -0.495977 19 O -0.518417 -0.443305 20 O -0.494417 -0.437630 21 O -0.475200 -0.434425 22 O -0.468365 -0.425801 23 O -0.454674 -0.354816 24 O -0.449169 -0.417696 25 O -0.406919 -0.288779 26 O -0.399307 -0.284527 27 O -0.365650 -0.389268 28 O -0.358141 -0.384324 29 O -0.326917 -0.276515 30 V -0.004157 -0.254639 31 V -0.001268 -0.276131 32 V 0.010799 -0.144378 33 V 0.030065 -0.154911 34 V 0.044756 -0.118371 35 V 0.083898 -0.235313 36 V 0.111885 -0.148591 37 V 0.123888 -0.198452 38 V 0.133848 -0.196910 39 V 0.157447 -0.230038 40 V 0.164692 -0.216578 41 V 0.169262 -0.171553 42 V 0.174052 -0.205568 43 V 0.176372 -0.223991 44 V 0.183006 -0.226122 45 V 0.190638 -0.240596 46 V 0.195718 -0.245609 47 V 0.199529 -0.257274 48 V 0.204706 -0.250306 49 V 0.207713 -0.124622 50 V 0.209755 -0.209802 51 V 0.213680 -0.151207 52 V 0.215532 -0.228895 53 V 0.218261 -0.228643 54 V 0.221885 -0.191965 55 V 0.229634 -0.122904 56 V 0.233637 -0.106230 57 V 0.265516 -0.030356 Total kinetic energy from orbitals=-3.436872686095D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|SJH115|20-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.2586034827,-0.0199275 382,0.0321773235|C,-1.3509600809,0.834470268,0.192333665|C,-2.63598195 86,0.3088804128,0.379393008|C,-2.8304012581,-1.0858751963,0.4056679706 |C,-1.7271575235,-1.9377891977,0.2253304628|C,-0.4498258304,-1.4063508 163,0.0425661159|H,-3.625824899,2.2525021935,0.1604106976|H,0.73955437 02,0.3914735053,-0.1061229282|H,-1.2029480987,1.9136275891,0.169639667 7|C,-3.8261195764,1.2172552288,0.5031295741|C,-4.1767153672,-1.6547327 4,0.6602908678|H,-1.8665318561,-3.0171279371,0.2361507478|H,0.40127568 07,-2.0728888561,-0.0910075987|H,-4.3847945911,-1.6610897094,1.7535924 843|S,-5.5323454789,-0.7430643165,-0.189619287|O,-6.5789011009,-0.6688 738733,0.8327529455|O,-4.844542829,0.7738447618,-0.4018473965|H,-4.251 5982054,-2.714510186,0.353220236|H,-4.2299384641,1.2506716277,1.533343 0239||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789677|RMSD=6.078e-009 |RMSF=2.234e-005|Dipole=1.5483722,-0.4043121,-0.3402145|PG=C01 [X(C8H8 O2S1)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:18:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2586034827,-0.0199275382,0.0321773235 C,0,-1.3509600809,0.834470268,0.192333665 C,0,-2.6359819586,0.3088804128,0.379393008 C,0,-2.8304012581,-1.0858751963,0.4056679706 C,0,-1.7271575235,-1.9377891977,0.2253304628 C,0,-0.4498258304,-1.4063508163,0.0425661159 H,0,-3.625824899,2.2525021935,0.1604106976 H,0,0.7395543702,0.3914735053,-0.1061229282 H,0,-1.2029480987,1.9136275891,0.1696396677 C,0,-3.8261195764,1.2172552288,0.5031295741 C,0,-4.1767153672,-1.65473274,0.6602908678 H,0,-1.8665318561,-3.0171279371,0.2361507478 H,0,0.4012756807,-2.0728888561,-0.0910075987 H,0,-4.3847945911,-1.6610897094,1.7535924843 S,0,-5.5323454789,-0.7430643165,-0.189619287 O,0,-6.5789011009,-0.6688738733,0.8327529455 O,0,-4.844542829,0.7738447618,-0.4018473965 H,0,-4.2515982054,-2.714510186,0.353220236 H,0,-4.2299384641,1.2506716277,1.5333430239 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4055 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3955 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1087 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.107 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8415 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4649 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.679 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9012 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0544 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0435 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2287 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8362 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.935 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0417 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7189 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.201 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3062 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5416 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.128 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2954 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9545 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7481 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2168 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9006 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8825 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.3286 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 108.9027 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.5743 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 102.8344 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 108.9879 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 109.7464 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.9045 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.5158 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.4102 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 108.5768 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.7517 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.2425 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 103.2312 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 101.7733 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5793 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 119.4026 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7616 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.1158 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5789 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5437 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6153 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4723 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7252 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1873 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0405 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7722 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8368 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.1052 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8202 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.396 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.9458 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.838 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 15.7988 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 129.5882 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -108.4666 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -161.9518 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -48.1623 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 73.7829 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9682 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5361 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2555 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2402 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -81.2481 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 40.5589 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 162.5046 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 96.9534 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -141.2396 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -19.2939 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2549 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6576 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.7516 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1609 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 63.2957 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) -176.2189 calculate D2E/DX2 analytically ! ! D39 D(19,10,17,15) -60.3486 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -137.4282 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -23.8092 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -14.8845 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 98.7345 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,16) 97.795 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -148.586 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -26.7278 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) 82.073 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258603 -0.019928 0.032177 2 6 0 -1.350960 0.834470 0.192334 3 6 0 -2.635982 0.308880 0.379393 4 6 0 -2.830401 -1.085875 0.405668 5 6 0 -1.727158 -1.937789 0.225330 6 6 0 -0.449826 -1.406351 0.042566 7 1 0 -3.625825 2.252502 0.160411 8 1 0 0.739554 0.391474 -0.106123 9 1 0 -1.202948 1.913628 0.169640 10 6 0 -3.826120 1.217255 0.503130 11 6 0 -4.176715 -1.654733 0.660291 12 1 0 -1.866532 -3.017128 0.236151 13 1 0 0.401276 -2.072889 -0.091008 14 1 0 -4.384795 -1.661090 1.753592 15 16 0 -5.532345 -0.743064 -0.189619 16 8 0 -6.578901 -0.668874 0.832753 17 8 0 -4.844543 0.773845 -0.401847 18 1 0 -4.251598 -2.714510 0.353220 19 1 0 -4.229938 1.250672 1.533343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396026 0.000000 3 C 2.424995 1.400899 0.000000 4 C 2.808894 2.433513 1.408486 0.000000 5 C 2.423252 2.797863 2.428420 1.405498 0.000000 6 C 1.399587 2.419866 2.799062 2.429339 1.395495 7 H 4.064303 2.680829 2.192124 3.440583 4.600836 8 H 1.088438 2.157678 3.411274 3.897316 3.408811 9 H 2.156228 1.089497 2.161665 3.420721 3.887327 10 C 3.805205 2.523793 1.502293 2.511048 3.799621 11 C 4.291703 3.794734 2.511681 1.483575 2.503926 12 H 3.407382 3.886199 3.416856 2.165068 1.088354 13 H 2.159923 3.406369 3.888320 3.415350 2.156050 14 H 4.762577 4.227233 2.971120 2.136331 3.078178 15 S 5.327708 4.485364 3.133574 2.787900 4.009864 16 O 6.403766 5.477367 4.087560 3.795727 5.051586 17 O 4.674323 3.544270 2.388361 2.857867 4.179043 18 H 4.827821 4.586376 3.428089 2.162176 2.644324 19 H 4.431639 3.203131 2.181575 2.947848 4.259236 6 7 8 9 10 6 C 0.000000 7 H 4.846448 0.000000 8 H 2.160765 4.752999 0.000000 9 H 3.406699 2.446478 2.483206 0.000000 10 C 4.300557 1.108743 4.679581 2.734443 0.000000 11 C 3.785893 3.977417 5.379968 4.670891 2.897573 12 H 2.153865 5.556064 4.304347 4.975652 4.673464 13 H 1.089261 5.915214 2.487517 4.305088 5.389705 14 H 4.298428 4.293072 5.824990 5.040998 3.187577 15 S 5.130874 3.568019 6.374235 5.092226 2.689602 16 O 6.223651 4.207985 7.454235 6.000825 3.353199 17 O 4.925880 1.996957 5.604980 3.858356 1.432753 18 H 4.032525 5.009988 5.896587 5.545054 3.957560 19 H 4.855042 1.803763 5.303011 3.385538 1.107035 11 12 13 14 15 11 C 0.000000 12 H 2.715320 0.000000 13 H 4.658037 2.478219 0.000000 14 H 1.112945 3.237764 5.145736 0.000000 15 S 1.841526 4.334840 6.081613 2.436332 0.000000 16 O 2.602337 5.298741 7.179656 2.578089 1.464933 17 O 2.733518 4.862825 5.976548 3.284234 1.679025 18 H 1.105906 2.407036 4.717865 1.757407 2.412797 19 H 3.034210 5.048021 5.927286 2.924183 2.939362 16 17 18 19 16 O 0.000000 17 O 2.571706 0.000000 18 H 3.135430 3.618056 0.000000 19 H 3.113375 2.085681 4.137128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168571 0.455908 -0.086946 2 6 0 2.060220 1.284387 0.097627 3 6 0 0.779360 0.731191 0.223686 4 6 0 0.605335 -0.665213 0.163639 5 6 0 1.724984 -1.489874 -0.040677 6 6 0 2.997972 -0.931199 -0.162285 7 1 0 -0.234367 2.670646 0.096101 8 1 0 4.163292 0.888334 -0.177694 9 1 0 2.192506 2.364925 0.141671 10 6 0 -0.426732 1.614360 0.372806 11 6 0 -0.737656 -1.266417 0.353168 12 1 0 1.601600 -2.569776 -0.096381 13 1 0 3.861745 -1.577023 -0.314915 14 1 0 -0.970013 -1.340047 1.439094 15 16 0 -2.087457 -0.324828 -0.473068 16 8 0 -3.157609 -0.325324 0.527334 17 8 0 -1.417901 1.211202 -0.579995 18 1 0 -0.789756 -2.307174 -0.017151 19 1 0 -0.853943 1.581476 1.393558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256209 0.6885880 0.5673423 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.987732038964 0.861540526583 -0.164304826731 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.893250734779 2.427139345833 0.184487379534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.472777707053 1.381750020323 0.422704505449 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.143917513165 -1.257069665530 0.309232166334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.259747521960 -2.815454526090 -0.076868501861 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.665346273823 -1.759710150463 -0.306674774903 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.442889104247 5.046789600214 0.181605122903 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.867481833117 1.678707688833 -0.335792220463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.143235798539 4.469061242409 0.267718680839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.806406192464 3.050697912371 0.704501572530 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.393968340045 -2.393180408020 0.667391317629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.026586239474 -4.856173176926 -0.182134557414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.297641012304 -2.980140921523 -0.595102653194 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 -1.833059813942 -2.532322077300 2.719493351433 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 -3.944722757773 -0.613835078249 -0.893969365572 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 -5.967015322999 -0.614773698084 0.996516450906 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 -2.679443860774 2.288840121118 -1.096031834191 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 -1.492423130669 -4.359927716750 -0.032411624101 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 -1.613718783444 2.988556898702 2.633443787543 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 341.1050838826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\exo\ProdOpt3.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) = -0.789677365426E-01 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.20D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16079 -1.11125 -1.07104 -1.00379 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65331 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45467 -0.44917 -0.40692 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12389 0.13385 0.15745 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17637 0.18301 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19953 0.20471 0.20771 Alpha virt. eigenvalues -- 0.20976 0.21368 0.21553 0.21826 0.22189 Alpha virt. eigenvalues -- 0.22963 0.23364 0.26552 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16079 -1.11125 -1.07104 -1.00379 -0.98288 1 1 C 1S 0.02681 0.30630 -0.20271 -0.33293 0.12016 2 1PX -0.01671 -0.11470 0.04477 0.04997 0.05324 3 1PY -0.00480 -0.04465 0.04221 -0.01895 -0.15161 4 1PZ 0.00146 0.01058 -0.00321 -0.00641 -0.01721 5 2 C 1S 0.04604 0.33283 -0.11022 -0.30104 -0.25345 6 1PX -0.02293 -0.03503 -0.06214 -0.06720 0.15206 7 1PY -0.01832 -0.11931 0.06341 0.03184 -0.03077 8 1PZ 0.00045 -0.00341 0.00727 0.01176 -0.02354 9 3 C 1S 0.13610 0.38618 0.06577 -0.01048 -0.39830 10 1PX -0.04642 0.06538 -0.14803 -0.11092 0.00918 11 1PY -0.02672 -0.06333 0.06624 -0.16872 -0.10196 12 1PZ -0.00315 -0.01563 0.00184 0.01147 -0.01946 13 4 C 1S 0.15794 0.36638 -0.05468 0.40562 -0.04514 14 1PX -0.04855 0.09675 -0.08983 -0.10185 0.07736 15 1PY 0.02180 0.06035 0.05200 -0.11155 -0.16556 16 1PZ 0.00247 -0.00852 0.00770 0.01291 -0.02785 17 5 C 1S 0.05803 0.32374 -0.18375 0.18932 0.29228 18 1PX -0.02541 0.00044 -0.03876 -0.16877 0.10611 19 1PY 0.02354 0.12507 -0.04911 -0.00471 0.00592 20 1PZ 0.00425 0.00907 -0.00016 0.02322 -0.01415 21 6 C 1S 0.02876 0.30688 -0.21963 -0.15111 0.36046 22 1PX -0.01697 -0.09889 0.04662 -0.06040 -0.04437 23 1PY 0.00711 0.06946 -0.03947 -0.11449 -0.02424 24 1PZ 0.00254 0.01732 -0.00894 0.00024 0.00383 25 7 H 1S 0.04344 0.06851 0.13024 -0.06308 -0.12697 26 8 H 1S 0.00537 0.08613 -0.06565 -0.13332 0.04939 27 9 H 1S 0.01368 0.09938 -0.02202 -0.12621 -0.12390 28 10 C 1S 0.16120 0.18124 0.35677 -0.09926 -0.26673 29 1PX -0.04585 0.04939 -0.10910 0.02869 -0.18784 30 1PY -0.07160 -0.05003 -0.06425 -0.03242 0.00293 31 1PZ -0.03873 -0.02539 -0.10947 0.04084 -0.06853 32 11 C 1S 0.23185 0.08730 -0.01233 0.44144 -0.02764 33 1PX -0.04992 0.09983 0.01376 0.11243 -0.00168 34 1PY 0.07261 0.02400 0.02891 0.01410 -0.02588 35 1PZ -0.02520 -0.00377 -0.00258 -0.01307 -0.01615 36 12 H 1S 0.01993 0.09405 -0.05959 0.10086 0.12477 37 13 H 1S 0.00602 0.08673 -0.07204 -0.05855 0.15374 38 14 H 1S 0.09758 0.02876 -0.01012 0.17638 -0.02075 39 15 S 1S 0.57417 -0.15247 -0.08844 0.02181 0.06621 40 1PX -0.05114 0.11366 0.18569 0.14049 0.07123 41 1PY 0.06730 0.00463 0.12781 -0.09950 0.12191 42 1PZ 0.23574 -0.07907 -0.09891 -0.00693 -0.05455 43 1D 0 -0.00365 -0.00592 -0.01744 -0.00588 -0.01521 44 1D+1 -0.04777 0.02849 0.03679 0.02838 0.00842 45 1D-1 -0.00692 0.00253 0.00422 -0.00691 -0.00313 46 1D+2 0.02411 -0.01126 -0.02691 -0.00095 -0.02387 47 1D-2 0.00741 -0.00014 0.01541 -0.01638 0.01551 48 16 O 1S 0.47020 -0.24434 -0.33627 -0.18686 -0.13311 49 1PX 0.21758 -0.08186 -0.08830 -0.02085 -0.01674 50 1PY 0.00882 0.00105 0.02102 -0.02022 0.02141 51 1PZ -0.16648 0.07861 0.09288 0.04590 0.01482 52 17 O 1S 0.32464 0.07941 0.59708 -0.20660 0.41871 53 1PX 0.00066 0.07356 0.13726 -0.01265 -0.07856 54 1PY -0.12126 0.02224 -0.00712 -0.02889 -0.08765 55 1PZ 0.09602 0.03316 0.14165 -0.03830 -0.01352 56 18 H 1S 0.07885 0.03200 -0.02010 0.19526 0.00361 57 19 H 1S 0.07077 0.06278 0.12996 -0.02899 -0.11231 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87000 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28146 0.24825 -0.14395 -0.21357 0.20146 2 1PX 0.03772 0.12614 0.02553 -0.12821 0.07092 3 1PY -0.14873 -0.12466 -0.20584 0.14111 0.16124 4 1PZ -0.01415 -0.02346 -0.01594 0.02448 0.00483 5 2 C 1S -0.28710 -0.14605 -0.15196 0.30060 -0.08857 6 1PX -0.13711 0.12527 -0.20315 -0.07317 0.25780 7 1PY 0.02351 0.02714 -0.04598 0.17445 -0.01071 8 1PZ 0.01764 -0.01255 0.02573 0.01944 -0.02302 9 3 C 1S 0.05669 -0.17356 0.25409 -0.09591 -0.17866 10 1PX -0.13367 -0.18464 -0.06770 0.15515 -0.13885 11 1PY 0.02211 0.13581 -0.00430 0.31348 -0.07406 12 1PZ 0.01787 0.03741 0.02039 -0.00033 0.03982 13 4 C 1S 0.03787 -0.19600 -0.10111 -0.27450 0.12801 14 1PX 0.16194 -0.19743 -0.00123 0.07479 0.12840 15 1PY -0.00851 -0.07626 0.25829 -0.21594 -0.11421 16 1PZ -0.01757 0.03066 -0.00460 -0.03356 -0.04556 17 5 C 1S 0.32375 -0.12608 -0.09557 0.30200 0.15640 18 1PX 0.07464 0.14315 0.21457 0.09919 -0.21979 19 1PY -0.00020 -0.05842 0.04710 -0.17912 0.00723 20 1PZ -0.00822 -0.02000 -0.03028 -0.02773 0.02229 21 6 C 1S 0.17653 0.28046 0.23752 -0.01773 -0.21942 22 1PX -0.10657 0.14620 0.04376 -0.16229 -0.08421 23 1PY -0.16701 0.07098 -0.06221 -0.24045 0.11834 24 1PZ 0.00230 -0.01266 -0.01120 0.00260 0.01725 25 7 H 1S 0.15136 0.17100 -0.06168 0.10114 0.10234 26 8 H 1S -0.13962 0.15060 -0.09790 -0.13272 0.17183 27 9 H 1S -0.12457 -0.03933 -0.11002 0.23384 -0.02784 28 10 C 1S 0.31071 0.33293 -0.01343 0.07133 0.21297 29 1PX -0.00176 -0.02243 0.18104 0.04605 -0.06393 30 1PY 0.03848 0.06998 -0.11174 0.11506 0.06729 31 1PZ 0.00343 0.05456 0.10457 0.03128 0.19317 32 11 C 1S -0.28664 0.31376 -0.14200 0.07444 -0.24166 33 1PX 0.05833 -0.08875 -0.14996 -0.15346 0.05050 34 1PY -0.01344 -0.04469 0.14048 -0.10891 0.12966 35 1PZ 0.02108 0.02320 -0.06149 -0.02971 -0.11061 36 12 H 1S 0.14140 -0.02966 -0.08513 0.23681 0.07997 37 13 H 1S 0.08705 0.16957 0.14881 0.00049 -0.18706 38 14 H 1S -0.11914 0.16352 -0.08572 0.03906 -0.18517 39 15 S 1S -0.20953 0.00605 0.35366 0.19695 0.25804 40 1PX -0.19604 0.07572 0.12612 0.06253 -0.00123 41 1PY -0.01408 -0.17732 0.06909 -0.03579 0.08590 42 1PZ 0.04187 0.06667 -0.04774 -0.01063 -0.03125 43 1D 0 0.01993 0.00822 -0.01536 -0.00484 -0.00506 44 1D+1 -0.03284 0.02208 0.01750 0.01248 -0.00230 45 1D-1 0.01440 -0.00147 -0.00643 -0.00707 0.01452 46 1D+2 0.02437 0.01438 -0.01968 -0.01308 -0.00418 47 1D-2 0.00107 -0.02690 0.01249 -0.00624 0.01046 48 16 O 1S 0.31400 -0.07846 -0.33247 -0.20452 -0.23208 49 1PX -0.00812 0.01854 0.07707 0.05534 0.09304 50 1PY 0.00214 -0.04314 0.02073 -0.01352 0.04750 51 1PZ -0.02552 0.02753 -0.05330 -0.03205 -0.10488 52 17 O 1S -0.08156 -0.24089 -0.18915 -0.03729 -0.21662 53 1PX 0.12567 0.14556 -0.12044 -0.04658 -0.07231 54 1PY 0.17258 0.12103 -0.27940 -0.04144 -0.12832 55 1PZ 0.09076 0.11309 -0.06066 -0.01222 0.11150 56 18 H 1S -0.12405 0.16193 -0.12590 0.10699 -0.16384 57 19 H 1S 0.13602 0.17820 0.01085 0.03746 0.21813 11 12 13 14 15 O O O O O Eigenvalues -- -0.65331 -0.62095 -0.60932 -0.58625 -0.56339 1 1 C 1S 0.03642 0.03913 -0.04938 -0.17763 0.03592 2 1PX 0.26425 0.14717 -0.19834 -0.03468 0.24567 3 1PY 0.10022 0.17432 0.21502 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0.00000 0.00000 41 42 43 44 45 41 1PY 0.76268 42 1PZ 0.00000 1.04886 43 1D 0 0.00000 0.00000 0.08568 44 1D+1 0.00000 0.00000 0.00000 0.07035 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03364 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 0.06081 47 1D-2 0.00000 0.10480 48 16 O 1S 0.00000 0.00000 1.88505 49 1PX 0.00000 0.00000 0.00000 1.49444 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70003 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 1.62408 52 17 O 1S 0.00000 1.86895 53 1PX 0.00000 0.00000 1.59210 54 1PY 0.00000 0.00000 0.00000 1.50883 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.58884 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 0.81137 57 19 H 1S 0.00000 0.86160 Gross orbital populations: 1 1 1 C 1S 1.10530 2 1PX 1.05164 3 1PY 0.99161 4 1PZ 1.01820 5 2 C 1S 1.10612 6 1PX 0.96975 7 1PY 1.06337 8 1PZ 0.98582 9 3 C 1S 1.10263 10 1PX 0.97783 11 1PY 0.98107 12 1PZ 1.03893 13 4 C 1S 1.07996 14 1PX 0.91868 15 1PY 0.94567 16 1PZ 0.95998 17 5 C 1S 1.10880 18 1PX 0.98439 19 1PY 1.07204 20 1PZ 1.04233 21 6 C 1S 1.10525 22 1PX 1.02442 23 1PY 1.00302 24 1PZ 0.97847 25 7 H 1S 0.84542 26 8 H 1S 0.84914 27 9 H 1S 0.85110 28 10 C 1S 1.09791 29 1PX 0.88618 30 1PY 1.04877 31 1PZ 0.98792 32 11 C 1S 1.13563 33 1PX 1.09586 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85413 38 14 H 1S 0.79086 39 15 S 1S 1.83800 40 1PX 0.77487 41 1PY 0.76268 42 1PZ 1.04886 43 1D 0 0.08568 44 1D+1 0.07035 45 1D-1 0.03364 46 1D+2 0.06081 47 1D-2 0.10480 48 16 O 1S 1.88505 49 1PX 1.49444 50 1PY 1.70003 51 1PZ 1.62408 52 17 O 1S 1.86895 53 1PX 1.59210 54 1PY 1.50883 55 1PZ 1.58884 56 18 H 1S 0.81137 57 19 H 1S 0.86160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125057 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207556 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845424 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851096 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020768 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611918 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790855 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779694 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811371 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861602 Mulliken charges: 1 1 C -0.166754 2 C -0.125057 3 C -0.100460 4 C 0.095715 5 C -0.207556 6 C -0.111157 7 H 0.154576 8 H 0.150858 9 H 0.148904 10 C -0.020768 11 C -0.611918 12 H 0.153590 13 H 0.145871 14 H 0.209145 15 S 1.220306 16 O -0.703602 17 O -0.558719 18 H 0.188629 19 H 0.138398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015896 2 C 0.023847 3 C -0.100460 4 C 0.095715 5 C -0.053965 6 C 0.034714 10 C 0.272205 11 C -0.214144 15 S 1.220306 16 O -0.703602 17 O -0.558719 APT charges: 1 1 C -0.263806 2 C -0.105581 3 C -0.146113 4 C 0.210370 5 C -0.271608 6 C -0.104340 7 H 0.129605 8 H 0.194148 9 H 0.173433 10 C 0.101597 11 C -0.820919 12 H 0.180918 13 H 0.181968 14 H 0.207782 15 S 1.587541 16 O -0.817158 17 O -0.760308 18 H 0.214056 19 H 0.108392 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069658 2 C 0.067852 3 C -0.146113 4 C 0.210370 5 C -0.090690 6 C 0.077628 10 C 0.339595 11 C -0.399081 15 S 1.587541 16 O -0.817158 17 O -0.760308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9689 Y= -0.9211 Z= -0.8319 Tot= 4.1584 N-N= 3.411050838826D+02 E-N=-6.104273700491D+02 KE=-3.436872686001D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160794 -0.937717 2 O -1.111252 -1.081515 3 O -1.071041 -0.934260 4 O -1.003790 -0.991737 5 O -0.982879 -0.937164 6 O -0.916743 -0.877257 7 O -0.869998 -0.845286 8 O -0.806929 -0.725389 9 O -0.787869 -0.763317 10 O -0.716413 -0.688474 11 O -0.653310 -0.584970 12 O -0.620953 -0.557339 13 O -0.609320 -0.553344 14 O -0.586247 -0.580593 15 O -0.563392 -0.506727 16 O -0.544219 -0.498855 17 O -0.535613 -0.487355 18 O -0.528065 -0.495977 19 O -0.518417 -0.443305 20 O -0.494417 -0.437630 21 O -0.475200 -0.434425 22 O -0.468365 -0.425801 23 O -0.454674 -0.354816 24 O -0.449169 -0.417696 25 O -0.406919 -0.288779 26 O -0.399307 -0.284527 27 O -0.365650 -0.389268 28 O -0.358141 -0.384324 29 O -0.326917 -0.276515 30 V -0.004157 -0.254639 31 V -0.001268 -0.276131 32 V 0.010799 -0.144378 33 V 0.030065 -0.154911 34 V 0.044756 -0.118371 35 V 0.083898 -0.235313 36 V 0.111885 -0.148591 37 V 0.123888 -0.198452 38 V 0.133848 -0.196910 39 V 0.157447 -0.230038 40 V 0.164692 -0.216578 41 V 0.169262 -0.171553 42 V 0.174052 -0.205568 43 V 0.176372 -0.223991 44 V 0.183006 -0.226122 45 V 0.190638 -0.240596 46 V 0.195718 -0.245609 47 V 0.199529 -0.257274 48 V 0.204706 -0.250306 49 V 0.207713 -0.124622 50 V 0.209755 -0.209802 51 V 0.213680 -0.151207 52 V 0.215532 -0.228895 53 V 0.218261 -0.228643 54 V 0.221885 -0.191965 55 V 0.229634 -0.122904 56 V 0.233637 -0.106230 57 V 0.265516 -0.030356 Total kinetic energy from orbitals=-3.436872686001D+01 Exact polarizability: 142.011 3.485 102.849 -8.203 -0.306 38.575 Approx polarizability: 106.384 5.829 95.491 -10.285 -0.284 30.855 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 --- -3.0846 -1.3971 -1.3038 0.0489 0.2249 0.6969 Low frequencies --- 46.1067 115.6786 147.1334 Diagonal vibrational polarizability: 36.8452322 35.4451255 54.2323080 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1066 115.6785 147.1333 Red. masses -- 5.4276 4.9274 3.6113 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5133 3.4742 5.3380 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.19 -0.04 0.03 0.03 0.07 -0.06 0.17 2 6 -0.01 0.00 0.10 -0.02 0.01 0.20 0.09 -0.01 0.10 3 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 0.06 -0.09 5 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 -0.04 0.02 -0.16 6 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 -0.39 8 1 0.02 0.04 0.32 -0.04 0.04 0.06 0.11 -0.11 0.36 9 1 -0.03 0.00 0.16 -0.02 0.00 0.36 0.15 -0.02 0.19 10 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 0.07 0.10 -0.16 11 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 0.01 0.09 0.09 12 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 -0.10 0.03 -0.28 13 1 0.06 0.04 0.17 -0.08 0.07 -0.42 -0.03 -0.07 -0.05 14 1 0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 0.26 0.12 15 16 -0.09 0.01 0.04 0.04 -0.08 0.01 -0.02 -0.02 0.05 16 8 0.14 0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 -0.02 17 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 -0.08 0.01 0.04 18 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 -0.03 0.03 0.27 19 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 0.17 0.32 -0.11 4 5 6 A A A Frequencies -- 236.6804 270.8393 296.6047 Red. masses -- 3.9016 4.8912 5.1495 Frc consts -- 0.1288 0.2114 0.2669 IR Inten -- 13.4631 3.1968 19.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 2 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 3 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.10 0.08 0.03 4 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 5 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 6 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 7 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 8 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 9 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 10 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 11 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 12 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 13 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 14 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 15 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 16 8 0.11 -0.21 0.07 -0.30 0.10 -0.12 -0.07 -0.19 0.08 17 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 18 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.13 0.10 19 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 7 8 9 A A A Frequencies -- 341.1242 351.3655 431.1934 Red. masses -- 3.8814 4.5210 3.4622 Frc consts -- 0.2661 0.3289 0.3793 IR Inten -- 7.6129 13.0678 39.3848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 2 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 3 6 0.03 0.17 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 4 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 5 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 6 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 7 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 8 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 9 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 10 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 11 6 0.03 -0.08 -0.10 -0.03 -0.12 0.05 0.10 -0.02 0.00 12 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 13 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 14 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 17 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.03 0.10 -0.15 18 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 19 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.02 10 11 12 A A A Frequencies -- 445.6655 468.6261 558.3089 Red. masses -- 3.0378 3.5956 4.0349 Frc consts -- 0.3555 0.4652 0.7410 IR Inten -- 9.9632 0.2462 5.8699 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 2 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 3 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 4 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 5 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 6 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 7 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 8 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 9 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 10 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 1 -0.01 0.04 -0.21 -0.02 0.02 -0.43 -0.04 0.15 -0.26 13 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 14 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 17 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4887 643.5263 692.2246 Red. masses -- 5.4971 7.7014 4.5243 Frc consts -- 1.0839 1.8791 1.2773 IR Inten -- 5.6368 72.1529 23.7001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 2 6 0.05 0.28 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 3 6 0.18 -0.03 0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 4 6 0.14 -0.02 0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 5 6 -0.08 -0.25 -0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 6 6 -0.22 0.02 0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 7 1 0.09 -0.17 -0.04 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 8 1 -0.09 -0.15 -0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 9 1 0.01 0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 10 6 0.09 -0.19 -0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 11 6 0.09 0.11 -0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 12 1 -0.11 -0.22 -0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 13 1 -0.11 0.15 0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 14 1 0.04 -0.10 -0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 15 16 0.02 0.00 0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 -0.01 0.01 -0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 17 8 -0.09 0.02 -0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 18 1 0.11 0.16 -0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 19 1 0.15 -0.26 -0.07 0.01 -0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8180 798.4057 831.0041 Red. masses -- 4.7997 1.2224 5.2340 Frc consts -- 1.5604 0.4591 2.1296 IR Inten -- 26.7249 49.9850 8.1606 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 2 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 3 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 4 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 5 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 6 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 7 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 8 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 9 1 -0.14 -0.11 0.15 -0.03 0.02 -0.34 0.02 0.14 -0.22 10 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 11 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 12 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 13 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 14 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 17 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 18 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 19 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 19 20 21 A A A Frequencies -- 862.7766 881.3324 902.3540 Red. masses -- 1.7934 2.9508 1.4701 Frc consts -- 0.7866 1.3504 0.7053 IR Inten -- 82.8095 5.0113 11.7201 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 2 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 3 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 5 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 6 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 7 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 8 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 9 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 10 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 12 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 13 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 14 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 18 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 19 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 22 23 24 A A A Frequencies -- 949.1293 971.5971 984.8555 Red. masses -- 1.5610 1.7182 1.7034 Frc consts -- 0.8285 0.9557 0.9734 IR Inten -- 8.7903 6.7431 0.6986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.15 2 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 0.02 0.00 0.10 3 6 0.01 0.01 0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 -0.02 0.00 -0.08 -0.01 0.01 -0.08 6 6 -0.01 0.02 -0.05 0.01 0.01 0.09 0.02 -0.02 0.14 7 1 -0.20 0.16 0.24 -0.24 0.21 0.33 0.07 -0.06 -0.10 8 1 0.03 0.02 0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 9 1 -0.08 -0.01 -0.38 0.01 -0.06 0.40 -0.04 0.03 -0.40 10 6 0.05 0.06 -0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 11 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 12 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 13 1 0.03 0.00 0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 14 1 0.17 -0.11 0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 15 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 17 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 18 1 -0.08 0.05 -0.08 0.00 0.01 -0.02 0.04 -0.01 0.02 19 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 25 26 27 A A A Frequencies -- 1048.2081 1068.0274 1084.7201 Red. masses -- 1.8437 6.4778 2.4123 Frc consts -- 1.1936 4.3536 1.6723 IR Inten -- 78.6725 151.3098 78.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 2 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 3 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 4 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 5 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 6 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 7 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 8 1 -0.03 0.05 0.00 -0.11 0.20 0.03 0.03 -0.11 -0.02 9 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 10 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 11 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 12 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.11 0.05 0.07 13 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 14 1 0.65 0.06 0.12 0.09 -0.11 0.03 0.59 0.06 0.11 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 17 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 18 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 19 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 28 29 30 A A A Frequencies -- 1103.9952 1131.3798 1150.5099 Red. masses -- 2.5017 1.3028 1.4232 Frc consts -- 1.7965 0.9825 1.1100 IR Inten -- 7.0897 20.6554 8.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 2 6 0.08 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 3 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 4 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 6 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 7 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 8 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 9 1 -0.40 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 10 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 11 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 13 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 14 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 17 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 18 1 -0.33 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 19 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8460 1199.9628 1236.7628 Red. masses -- 1.4210 1.1320 1.2290 Frc consts -- 1.1204 0.9603 1.1076 IR Inten -- 9.0655 54.8946 25.9223 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 8 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 9 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 10 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 11 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 12 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 13 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 14 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 19 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9344 1265.1869 1268.6406 Red. masses -- 1.2919 1.2173 1.1279 Frc consts -- 1.1816 1.1480 1.0696 IR Inten -- 29.7581 18.3666 26.0165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 3 6 0.08 -0.02 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 4 6 -0.06 -0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 5 6 -0.08 0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 7 1 -0.27 0.05 -0.05 0.40 0.03 0.46 -0.44 0.17 0.48 8 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.11 0.02 9 1 -0.29 0.04 0.04 0.13 0.01 0.00 0.05 -0.02 0.00 10 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 12 1 -0.07 0.01 0.01 -0.18 0.00 0.03 -0.01 0.02 0.00 13 1 0.34 0.42 -0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 14 1 0.31 0.26 0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 15 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 18 1 0.45 0.04 -0.21 0.29 0.01 -0.09 -0.14 -0.01 0.10 19 1 -0.27 0.11 -0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 37 38 39 A A A Frequencies -- 1272.8365 1294.1132 1354.1302 Red. masses -- 1.8485 1.5701 4.1441 Frc consts -- 1.7645 1.5493 4.4772 IR Inten -- 24.4666 39.6252 5.3544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.05 0.00 -0.16 -0.09 0.01 2 6 0.02 0.04 0.00 0.06 -0.01 -0.01 0.08 -0.15 -0.02 3 6 0.05 -0.16 -0.01 0.09 -0.03 0.00 0.20 -0.03 -0.02 4 6 -0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 0.04 -0.04 5 6 0.00 0.06 0.00 -0.05 0.03 0.01 0.14 0.09 -0.01 6 6 0.00 0.02 0.00 -0.02 -0.03 0.00 -0.12 0.15 0.02 7 1 -0.04 0.03 -0.08 0.40 -0.02 0.16 0.07 0.03 0.07 8 1 -0.05 0.08 0.01 -0.17 0.33 0.04 -0.23 0.09 0.03 9 1 0.63 -0.05 -0.08 -0.39 0.04 0.05 -0.47 -0.08 0.05 10 6 -0.09 0.09 0.00 -0.12 0.05 -0.02 -0.09 0.06 0.02 11 6 0.09 0.06 -0.01 0.10 0.02 -0.01 -0.20 -0.07 0.02 12 1 -0.65 0.12 0.09 0.34 -0.01 -0.04 -0.44 0.15 0.07 13 1 0.01 0.04 0.00 0.21 0.28 -0.01 -0.34 -0.17 0.03 14 1 -0.05 -0.14 -0.04 -0.19 -0.09 -0.07 0.05 0.03 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 8 0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.01 18 1 0.07 0.00 0.10 -0.30 0.01 0.08 0.16 -0.05 -0.03 19 1 0.00 -0.15 0.02 0.27 -0.01 0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.2239 1532.2706 1638.8021 Red. masses -- 4.9362 5.0441 10.4071 Frc consts -- 6.4587 6.9775 16.4677 IR Inten -- 14.7486 38.8817 4.0355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.03 0.06 0.18 0.01 -0.16 0.45 0.05 2 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 0.15 -0.21 -0.03 3 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 4 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 5 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 6 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 7 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 8 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 9 1 0.05 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 10 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 11 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 12 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.02 0.08 0.00 13 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 14 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 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 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 19 1 -0.02 0.09 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 43 44 45 A A A Frequencies -- 1649.9284 2652.9337 2655.3353 Red. masses -- 10.9545 1.0842 1.0856 Frc consts -- 17.5701 4.4960 4.5099 IR Inten -- 16.7962 68.0257 87.4045 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.36 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.02 0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 8 1 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 11 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 12 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.02 0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.04 0.51 0.15 -0.02 -0.22 -0.07 19 1 -0.02 0.07 -0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 46 47 48 A A A Frequencies -- 2720.0189 2734.2489 2747.4296 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5590 4.6263 4.7569 IR Inten -- 60.5421 89.7916 13.8979 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 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 9 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 10 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 14 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.04 0.02 19 1 -0.22 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.1025 2757.8035 2766.7624 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.9799 213.1643 135.7256 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 7 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 8 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 9 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.49 -0.03 13 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 14 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 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 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.032662620.930513181.04489 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00943 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42562 0.68859 0.56734 Zero-point vibrational energy 356050.2 (Joules/Mol) 85.09805 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.34 166.44 211.69 340.53 389.68 (Kelvin) 426.75 490.80 505.54 620.39 641.21 674.25 803.28 832.32 925.89 995.96 1068.75 1148.73 1195.63 1241.34 1268.04 1298.28 1365.58 1397.91 1416.99 1508.14 1536.65 1560.67 1588.40 1627.80 1655.33 1664.44 1726.48 1779.42 1792.62 1820.32 1825.29 1831.33 1861.94 1948.29 2144.10 2204.59 2357.87 2373.88 3816.98 3820.43 3913.50 3933.97 3952.93 3959.66 3967.86 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056645 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.809 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643767D-46 -46.191271 -106.359333 Total V=0 0.153447D+17 16.185958 37.269547 Vib (Bot) 0.843450D-60 -60.073941 -138.325360 Vib (Bot) 1 0.448522D+01 0.651783 1.500787 Vib (Bot) 2 0.176834D+01 0.247565 0.570039 Vib (Bot) 3 0.137926D+01 0.139646 0.321548 Vib (Bot) 4 0.829708D+00 -0.081075 -0.186681 Vib (Bot) 5 0.713260D+00 -0.146752 -0.337909 Vib (Bot) 6 0.642399D+00 -0.192195 -0.442545 Vib (Bot) 7 0.543946D+00 -0.264445 -0.608906 Vib (Bot) 8 0.524627D+00 -0.280149 -0.645067 Vib (Bot) 9 0.403708D+00 -0.393932 -0.907062 Vib (Bot) 10 0.386140D+00 -0.413256 -0.951556 Vib (Bot) 11 0.360350D+00 -0.443276 -1.020680 Vib (Bot) 12 0.278839D+00 -0.554646 -1.277121 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332515 Vib (V=0) 0.201043D+03 2.303289 5.303519 Vib (V=0) 1 0.501300D+01 0.700098 1.612035 Vib (V=0) 2 0.233766D+01 0.368782 0.849153 Vib (V=0) 3 0.196709D+01 0.293825 0.676556 Vib (V=0) 4 0.146872D+01 0.166939 0.384390 Vib (V=0) 5 0.137106D+01 0.137055 0.315582 Vib (V=0) 6 0.131405D+01 0.118612 0.273114 Vib (V=0) 7 0.123883D+01 0.093013 0.214171 Vib (V=0) 8 0.122473D+01 0.088040 0.202720 Vib (V=0) 9 0.114264D+01 0.057908 0.133338 Vib (V=0) 10 0.113175D+01 0.053749 0.123762 Vib (V=0) 11 0.111632D+01 0.047789 0.110039 Vib (V=0) 12 0.107250D+01 0.030396 0.069988 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891569D+06 5.950155 13.700738 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020364 -0.000043627 -0.000007659 2 6 -0.000053407 0.000007361 0.000015475 3 6 0.000030201 0.000041192 0.000011430 4 6 0.000005603 -0.000029404 -0.000003296 5 6 -0.000038352 0.000008745 0.000009470 6 6 0.000034949 0.000035319 -0.000003230 7 1 0.000002376 0.000000494 -0.000005339 8 1 -0.000002375 0.000006383 0.000002302 9 1 0.000004537 -0.000000988 -0.000001502 10 6 0.000052278 0.000007339 -0.000003842 11 6 -0.000022722 -0.000022310 0.000008405 12 1 0.000004264 -0.000006730 -0.000003857 13 1 -0.000003548 -0.000006450 -0.000003015 14 1 0.000003756 -0.000000261 -0.000005632 15 16 0.000021323 -0.000067651 -0.000029802 16 8 -0.000016783 0.000024006 0.000015959 17 8 -0.000048324 0.000038750 0.000003386 18 1 0.000007735 0.000006302 0.000000079 19 1 -0.000001876 0.000001530 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067651 RMS 0.000022343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038653 RMS 0.000010434 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00605 0.00683 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04165 0.04467 Eigenvalues --- 0.06091 0.07069 0.08310 0.08369 0.08938 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14167 0.14530 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19370 0.21238 0.24582 0.25087 Eigenvalues --- 0.25230 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38440 0.40299 Eigenvalues --- 0.48166 0.49208 0.52692 0.53102 0.53616 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 63.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029815 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63811 0.00003 0.00000 0.00014 0.00014 2.63825 R2 2.64484 -0.00002 0.00000 -0.00014 -0.00014 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64731 -0.00003 0.00000 -0.00013 -0.00013 2.64719 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66165 0.00004 0.00000 0.00012 0.00012 2.66178 R7 2.83892 -0.00001 0.00000 -0.00004 -0.00004 2.83888 R8 2.65601 -0.00001 0.00000 -0.00011 -0.00011 2.65590 R9 2.80355 0.00001 0.00000 0.00004 0.00004 2.80359 R10 2.63710 0.00003 0.00000 0.00014 0.00014 2.63724 R11 2.05669 0.00001 0.00000 0.00003 0.00003 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09522 0.00000 0.00000 0.00003 0.00003 2.09525 R14 2.70751 0.00004 0.00000 0.00004 0.00004 2.70755 R15 2.09199 0.00000 0.00000 0.00002 0.00002 2.09201 R16 2.10316 -0.00001 0.00000 -0.00002 -0.00002 2.10314 R17 3.47998 0.00000 0.00000 -0.00013 -0.00013 3.47985 R18 2.08986 -0.00001 0.00000 -0.00002 -0.00002 2.08984 R19 2.76832 0.00002 0.00000 0.00005 0.00005 2.76838 R20 3.17290 0.00004 0.00000 0.00024 0.00024 3.17314 A1 2.09267 0.00000 0.00000 -0.00002 -0.00002 2.09265 A2 2.09535 -0.00001 0.00000 -0.00011 -0.00011 2.09523 A3 2.09515 0.00001 0.00000 0.00013 0.00013 2.09528 A4 2.09839 0.00000 0.00000 0.00005 0.00005 2.09843 A5 2.09154 -0.00001 0.00000 -0.00013 -0.00013 2.09141 A6 2.09326 0.00000 0.00000 0.00008 0.00008 2.09334 A7 2.09512 0.00000 0.00000 -0.00002 -0.00002 2.09510 A8 2.10694 0.00000 0.00000 -0.00010 -0.00010 2.10684 A9 2.08045 0.00000 0.00000 0.00012 0.00012 2.08057 A10 2.08229 -0.00001 0.00000 -0.00003 -0.00003 2.08226 A11 2.10385 0.00001 0.00000 0.00006 0.00006 2.10391 A12 2.09663 0.00000 0.00000 -0.00003 -0.00003 2.09660 A13 2.09955 0.00000 0.00000 0.00005 0.00005 2.09960 A14 2.09360 0.00000 0.00000 0.00008 0.00008 2.09368 A15 2.09000 -0.00001 0.00000 -0.00013 -0.00013 2.08987 A16 2.09818 0.00000 0.00000 -0.00003 -0.00003 2.09815 A17 2.09266 0.00001 0.00000 0.00014 0.00014 2.09280 A18 2.09234 -0.00001 0.00000 -0.00011 -0.00011 2.09224 A19 1.97796 0.00000 0.00000 -0.00008 -0.00008 1.97787 A20 1.90071 0.00000 0.00000 0.00034 0.00034 1.90105 A21 1.96479 0.00000 0.00000 -0.00003 -0.00003 1.96476 A22 1.79480 0.00000 0.00000 -0.00014 -0.00014 1.79466 A23 1.90220 0.00000 0.00000 0.00004 0.00004 1.90223 A24 1.91544 0.00000 0.00000 -0.00014 -0.00014 1.91530 A25 1.91820 -0.00001 0.00000 -0.00004 -0.00004 1.91816 A26 1.98122 -0.00001 0.00000 -0.00005 -0.00005 1.98117 A27 1.96193 0.00000 0.00000 -0.00008 -0.00008 1.96184 A28 1.89502 0.00001 0.00000 0.00009 0.00009 1.89511 A29 1.82826 0.00000 0.00000 0.00003 0.00003 1.82830 A30 1.87174 0.00000 0.00000 0.00006 0.00006 1.87180 A31 1.80172 0.00001 0.00000 0.00016 0.00016 1.80188 A32 1.77628 0.00001 0.00000 0.00018 0.00018 1.77646 A33 1.91252 -0.00002 0.00000 -0.00047 -0.00047 1.91205 A34 2.08397 0.00000 0.00000 0.00017 0.00017 2.08413 D1 0.01329 0.00000 0.00000 -0.00001 -0.00001 0.01328 D2 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D3 -3.13424 0.00000 0.00000 0.00000 0.00000 -3.13424 D4 0.00949 0.00000 0.00000 0.00008 0.00008 0.00957 D5 -0.01074 0.00000 0.00000 -0.00014 -0.00014 -0.01087 D6 3.13238 0.00000 0.00000 -0.00017 -0.00017 3.13221 D7 3.13680 0.00000 0.00000 -0.00015 -0.00015 3.13665 D8 -0.00327 0.00000 0.00000 -0.00018 -0.00018 -0.00345 D9 -0.00071 0.00000 0.00000 0.00020 0.00020 -0.00051 D10 -3.10271 0.00000 0.00000 0.00019 0.00019 -3.10252 D11 3.13874 0.00000 0.00000 0.00012 0.00012 3.13886 D12 0.03674 0.00000 0.00000 0.00011 0.00011 0.03685 D13 -0.01432 0.00000 0.00000 -0.00024 -0.00024 -0.01456 D14 3.09614 0.00000 0.00000 -0.00027 -0.00027 3.09587 D15 3.08829 0.00000 0.00000 -0.00024 -0.00024 3.08805 D16 -0.08444 0.00000 0.00000 -0.00027 -0.00027 -0.08470 D17 0.27574 0.00000 0.00000 0.00063 0.00063 0.27637 D18 2.26174 0.00001 0.00000 0.00062 0.00062 2.26237 D19 -1.89310 0.00000 0.00000 0.00067 0.00067 -1.89243 D20 -2.82659 0.00000 0.00000 0.00062 0.00062 -2.82597 D21 -0.84059 0.00001 0.00000 0.00062 0.00062 -0.83997 D22 1.28775 0.00000 0.00000 0.00067 0.00067 1.28842 D23 0.01690 0.00000 0.00000 0.00010 0.00010 0.01700 D24 -3.13350 0.00000 0.00000 0.00017 0.00017 -3.13333 D25 -3.09369 0.00000 0.00000 0.00013 0.00013 -3.09356 D26 0.03910 0.00000 0.00000 0.00020 0.00020 0.03930 D27 -1.41805 0.00000 0.00000 0.00005 0.00005 -1.41800 D28 0.70789 0.00000 0.00000 0.00010 0.00010 0.70799 D29 2.83624 0.00000 0.00000 0.00008 0.00008 2.83632 D30 1.69216 0.00000 0.00000 0.00002 0.00002 1.69218 D31 -2.46510 0.00000 0.00000 0.00007 0.00007 -2.46502 D32 -0.33674 0.00000 0.00000 0.00005 0.00005 -0.33669 D33 -0.00445 0.00000 0.00000 0.00009 0.00009 -0.00436 D34 3.13562 0.00000 0.00000 0.00012 0.00012 3.13574 D35 -3.13726 0.00000 0.00000 0.00002 0.00002 -3.13724 D36 0.00281 0.00000 0.00000 0.00005 0.00005 0.00286 D37 1.10472 -0.00002 0.00000 -0.00102 -0.00102 1.10370 D38 -3.07560 -0.00001 0.00000 -0.00103 -0.00103 -3.07663 D39 -1.05328 -0.00001 0.00000 -0.00112 -0.00112 -1.05440 D40 -2.39857 0.00002 0.00000 0.00007 0.00007 -2.39850 D41 -0.41555 0.00000 0.00000 -0.00032 -0.00032 -0.41587 D42 -0.25978 0.00001 0.00000 0.00006 0.00006 -0.25973 D43 1.72324 -0.00001 0.00000 -0.00034 -0.00034 1.72290 D44 1.70684 0.00002 0.00000 0.00017 0.00017 1.70701 D45 -2.59332 0.00000 0.00000 -0.00023 -0.00023 -2.59354 D46 -0.46649 0.00001 0.00000 0.00082 0.00082 -0.46567 D47 1.43244 0.00002 0.00000 0.00091 0.00091 1.43335 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-6.974267D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1087 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,19) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8415 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4649 -DE/DX = 0.0 ! ! R20 R(15,17) 1.679 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9012 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0544 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0435 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2287 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8362 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.935 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0417 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7189 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.201 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3062 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5416 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.128 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2954 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9545 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7481 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2168 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9006 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8825 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3286 -DE/DX = 0.0 ! ! A20 A(3,10,17) 108.9027 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.5743 -DE/DX = 0.0 ! ! A22 A(7,10,17) 102.8344 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.9879 -DE/DX = 0.0 ! ! A24 A(17,10,19) 109.7464 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9045 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5158 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.4102 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5768 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.7517 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.2425 -DE/DX = 0.0 ! ! A31 A(11,15,16) 103.2312 -DE/DX = 0.0 ! ! A32 A(11,15,17) 101.7733 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5793 -DE/DX = 0.0 ! ! A34 A(10,17,15) 119.4026 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7616 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.1158 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5789 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5437 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6153 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4723 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7252 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1873 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0405 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7722 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8368 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1052 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8202 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.396 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9458 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.838 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.7988 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 129.5882 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -108.4666 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.9518 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -48.1623 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 73.7829 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9682 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5361 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2555 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2402 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2481 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.5589 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 162.5046 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9534 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2396 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -19.2939 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2549 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6576 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7516 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1609 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 63.2957 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) -176.2189 -DE/DX = 0.0 ! ! D39 D(19,10,17,15) -60.3486 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -137.4282 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -23.8092 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -14.8845 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 98.7345 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) 97.795 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -148.586 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) -26.7278 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:18:10 2018.