Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7824. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\C heletropic\Product\MIN(GS).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.11316 0.69825 0.00002 C -1.90482 1.40909 -0.00008 C -0.69958 0.70932 -0.00015 C -0.69967 -0.70938 -0.00024 C -1.90499 -1.40905 0. C -3.11326 -0.69805 0.00013 H 0.77619 2.02267 0.8755 H -4.05713 1.24215 -0.00006 H -1.90938 2.4975 -0.00013 C 0.64332 1.35307 0.00023 C 0.64311 -1.3532 -0.00045 H -1.9097 -2.49746 0.00003 H -4.0573 -1.24184 0.00029 H 0.77691 -2.02267 -0.87562 O 2.54954 -0.00028 1.24726 S 1.81303 -0.00011 0.00007 O 2.55003 0.0005 -1.24695 H 0.77719 2.02318 -0.87443 H 0.77623 -2.02353 0.87419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4019 estimate D2E/DX2 ! ! R2 R(1,6) 1.3963 estimate D2E/DX2 ! ! R3 R(1,8) 1.0895 estimate D2E/DX2 ! ! R4 R(2,3) 1.3937 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4187 estimate D2E/DX2 ! ! R7 R(3,10) 1.4892 estimate D2E/DX2 ! ! R8 R(4,5) 1.3937 estimate D2E/DX2 ! ! R9 R(4,11) 1.4892 estimate D2E/DX2 ! ! R10 R(5,6) 1.4019 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0895 estimate D2E/DX2 ! ! R13 R(7,10) 1.11 estimate D2E/DX2 ! ! R14 R(10,16) 1.7887 estimate D2E/DX2 ! ! R15 R(10,18) 1.11 estimate D2E/DX2 ! ! R16 R(11,14) 1.11 estimate D2E/DX2 ! ! R17 R(11,16) 1.7887 estimate D2E/DX2 ! ! R18 R(11,19) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4484 estimate D2E/DX2 ! ! R20 R(16,17) 1.4485 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4715 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.5822 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9463 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3928 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.2275 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.3798 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1359 estimate D2E/DX2 ! ! A8 A(2,3,10) 124.2487 estimate D2E/DX2 ! ! A9 A(4,3,10) 115.6154 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1383 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.6125 estimate D2E/DX2 ! ! A12 A(5,4,11) 124.2491 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.391 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.3822 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.2268 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4705 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9468 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.5827 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.6479 estimate D2E/DX2 ! ! A20 A(3,10,16) 105.229 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.687 estimate D2E/DX2 ! ! A22 A(7,10,16) 112.2197 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.0476 estimate D2E/DX2 ! ! A24 A(16,10,18) 112.1978 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.6891 estimate D2E/DX2 ! ! A26 A(4,11,16) 105.2311 estimate D2E/DX2 ! ! A27 A(4,11,19) 111.6618 estimate D2E/DX2 ! ! A28 A(14,11,16) 112.1877 estimate D2E/DX2 ! ! A29 A(14,11,19) 104.0399 estimate D2E/DX2 ! ! A30 A(16,11,19) 112.2197 estimate D2E/DX2 ! ! A31 A(10,16,11) 98.312 estimate D2E/DX2 ! ! A32 A(10,16,15) 109.4236 estimate D2E/DX2 ! ! A33 A(10,16,17) 109.4196 estimate D2E/DX2 ! ! A34 A(11,16,15) 109.4353 estimate D2E/DX2 ! ! A35 A(11,16,17) 109.4413 estimate D2E/DX2 ! ! A36 A(15,16,17) 118.8529 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0043 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9979 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9918 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0074 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9949 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9887 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.009 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0055 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9775 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9923 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0246 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0123 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9943 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9722 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0213 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 58.0094 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 179.9954 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -58.023 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -121.9743 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 0.0117 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 121.9933 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0092 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9938 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.998 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -0.001 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -121.9527 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0193 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 122.0144 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 58.0542 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -179.9739 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -57.9787 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0006 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9983 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.9964 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.0012 estimate D2E/DX2 ! ! D37 D(3,10,16,11) 0.0 estimate D2E/DX2 ! ! D38 D(3,10,16,15) -114.0846 estimate D2E/DX2 ! ! D39 D(3,10,16,17) 114.0899 estimate D2E/DX2 ! ! D40 D(7,10,16,11) 121.6147 estimate D2E/DX2 ! ! D41 D(7,10,16,15) 7.5301 estimate D2E/DX2 ! ! D42 D(7,10,16,17) -124.2954 estimate D2E/DX2 ! ! D43 D(18,10,16,11) -121.6499 estimate D2E/DX2 ! ! D44 D(18,10,16,15) 124.2655 estimate D2E/DX2 ! ! D45 D(18,10,16,17) -7.5599 estimate D2E/DX2 ! ! D46 D(4,11,16,10) -0.0104 estimate D2E/DX2 ! ! D47 D(4,11,16,15) 114.065 estimate D2E/DX2 ! ! D48 D(4,11,16,17) -114.0832 estimate D2E/DX2 ! ! D49 D(14,11,16,10) 121.6377 estimate D2E/DX2 ! ! D50 D(14,11,16,15) -124.2869 estimate D2E/DX2 ! ! D51 D(14,11,16,17) 7.5649 estimate D2E/DX2 ! ! D52 D(19,11,16,10) -121.6433 estimate D2E/DX2 ! ! D53 D(19,11,16,15) -7.5679 estimate D2E/DX2 ! ! D54 D(19,11,16,17) 124.2839 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113164 0.698246 0.000020 2 6 0 -1.904822 1.409093 -0.000078 3 6 0 -0.699577 0.709322 -0.000151 4 6 0 -0.699671 -0.709379 -0.000244 5 6 0 -1.904992 -1.409050 -0.000004 6 6 0 -3.113260 -0.698051 0.000134 7 1 0 0.776187 2.022671 0.875495 8 1 0 -4.057134 1.242155 -0.000058 9 1 0 -1.909383 2.497503 -0.000132 10 6 0 0.643318 1.353065 0.000225 11 6 0 0.643112 -1.353204 -0.000451 12 1 0 -1.909696 -2.497455 0.000027 13 1 0 -4.057296 -1.241836 0.000293 14 1 0 0.776910 -2.022670 -0.875618 15 8 0 2.549537 -0.000284 1.247260 16 16 0 1.813025 -0.000113 0.000075 17 8 0 2.550029 0.000497 -1.246948 18 1 0 0.777188 2.023181 -0.874426 19 1 0 0.776229 -2.023525 0.874185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401925 0.000000 3 C 2.413612 1.393662 0.000000 4 C 2.793986 2.437276 1.418701 0.000000 5 C 2.429069 2.818143 2.437319 1.393678 0.000000 6 C 1.396297 2.429069 2.794023 2.413616 1.401938 7 H 4.200907 2.886333 2.160908 3.226326 4.442064 8 H 1.089457 2.158776 3.399574 3.883432 3.414763 9 H 2.164813 1.088420 2.158986 3.427462 3.906555 10 C 3.813129 2.548757 1.489219 2.461158 3.758080 11 C 4.279960 3.757959 2.461063 1.489154 2.548716 12 H 3.414797 3.906551 3.427507 2.159022 1.088415 13 H 2.157615 3.414758 3.883464 3.399582 2.158790 14 H 4.827298 4.442438 3.226490 2.161320 2.887184 15 O 5.840355 4.835651 3.551946 3.551963 4.835610 16 S 4.975445 3.975959 2.610837 2.610882 3.976023 17 O 5.840680 4.835755 3.552024 3.552288 4.836208 18 H 4.201780 2.887000 2.161347 3.226793 4.442850 19 H 4.826964 4.442436 3.226596 2.160993 2.886301 6 7 8 9 10 6 C 0.000000 7 H 4.826634 0.000000 8 H 2.157614 4.973610 0.000000 9 H 3.414804 2.864346 2.487716 0.000000 10 C 4.280066 1.110011 4.701761 2.797503 0.000000 11 C 3.813078 3.490204 5.369190 4.619868 2.706270 12 H 2.164814 5.330287 4.312328 4.994958 4.619999 13 H 1.089452 5.897928 2.483991 4.312330 5.369292 14 H 4.201783 4.408082 5.898616 5.330536 3.490063 15 O 5.840332 2.715755 6.837219 5.260884 2.649589 16 S 4.975481 2.435785 6.000167 4.482679 1.788660 17 O 5.840893 3.426436 6.837474 5.260793 2.649609 18 H 4.827582 1.749921 4.974454 2.864793 1.109951 19 H 4.201068 4.046197 5.898336 5.330726 3.490392 11 12 13 14 15 11 C 0.000000 12 H 2.797524 0.000000 13 H 4.701728 2.487723 0.000000 14 H 1.109957 2.865315 4.974583 0.000000 15 O 2.649837 5.260820 6.837151 3.426203 0.000000 16 S 1.788730 4.482787 6.000213 2.435388 1.448420 17 O 2.650018 5.261546 6.837818 2.715703 2.494207 18 H 3.490242 5.331057 5.898959 4.045852 3.425957 19 H 1.109972 2.864081 4.973700 1.749803 2.716121 16 17 18 19 16 S 0.000000 17 O 1.448530 0.000000 18 H 2.435452 2.715324 0.000000 19 H 2.435819 3.426695 4.408342 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 3.114113 -0.698248 0.000018 2 6 0 1.905770 -1.409094 -0.000080 3 6 0 0.700526 -0.709321 -0.000153 4 6 0 0.700622 0.709380 -0.000246 5 6 0 1.905944 1.409049 -0.000006 6 6 0 3.114211 0.698049 0.000132 7 1 0 -0.775240 -2.022668 0.875493 8 1 0 4.058083 -1.242159 -0.000060 9 1 0 1.910330 -2.497504 -0.000134 10 6 0 -0.642370 -1.353062 0.000223 11 6 0 -0.642160 1.353207 -0.000453 12 1 0 1.910650 2.497454 0.000025 13 1 0 4.058248 1.241832 0.000291 14 1 0 -0.775957 2.022673 -0.875620 15 8 0 -2.548588 0.000289 1.247258 16 16 0 -1.812075 0.000117 0.000073 17 8 0 -2.549079 -0.000492 -1.246949 18 1 0 -0.776241 -2.023178 -0.874428 19 1 0 -0.775276 2.023528 0.874183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5220036 0.6740351 0.5984415 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.884821382044 -1.319498024454 0.000033844995 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 3.601383990589 -2.662800884892 -0.000151348166 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 1.323802923981 -1.340422055651 -0.000289298174 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 1.323984423273 1.340534298541 -0.000465042704 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 3.601712921634 2.662717587948 -0.000011508432 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 5.885006599752 1.319120905451 0.000249273774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.464991754720 -3.822288755736 1.654442624868 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 7.668664677905 -2.347339647368 -0.000113553643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.610000066273 -4.719597717610 -0.000253393377 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.213903908930 -2.556917160781 0.000422032537 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 -1.213506912375 2.557191167714 -0.000855214459 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 3.610605158557 4.719504946794 0.000047073078 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 7.668977580795 2.346723058739 0.000549740229 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 -1.466346665645 3.822298927503 -1.654681164998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -4.816132515873 0.000546872355 2.356975904770 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.424326315990 0.000221269136 0.000137874419 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 O17 Shell 17 SP 6 bf 52 - 55 -4.817061658546 -0.000929153594 -2.356392432929 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 -1.466883371968 -3.823252513336 -1.652428819317 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 -1.465059759819 3.823914641492 1.651967291504 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 340.7029117407 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) = -0.101550452196 A.U. after 20 cycles NFock= 19 Conv=0.82D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17573 -1.11906 -1.04446 -1.03122 -0.99800 Alpha occ. eigenvalues -- -0.91377 -0.89208 -0.79305 -0.75977 -0.72337 Alpha occ. eigenvalues -- -0.64505 -0.59803 -0.59544 -0.59521 -0.55510 Alpha occ. eigenvalues -- -0.54806 -0.53870 -0.53398 -0.52350 -0.52340 Alpha occ. eigenvalues -- -0.48007 -0.47582 -0.45915 -0.43288 -0.42848 Alpha occ. eigenvalues -- -0.42146 -0.40608 -0.37255 -0.36066 Alpha virt. eigenvalues -- -0.00728 -0.00720 0.02144 0.07719 0.09710 Alpha virt. eigenvalues -- 0.10559 0.12235 0.13228 0.13750 0.14605 Alpha virt. eigenvalues -- 0.15961 0.16304 0.16503 0.16990 0.17261 Alpha virt. eigenvalues -- 0.17691 0.18822 0.19808 0.20431 0.20681 Alpha virt. eigenvalues -- 0.20969 0.21177 0.21520 0.31860 0.32381 Alpha virt. eigenvalues -- 0.32616 0.34189 0.35874 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17573 -1.11906 -1.04446 -1.03122 -0.99800 1 1 C 1S 0.03711 0.31564 0.00045 0.35914 -0.15517 2 1PX -0.02284 -0.11098 -0.00005 -0.02759 0.07854 3 1PY 0.00828 0.06014 0.00010 0.07530 0.11360 4 1PZ 0.00000 0.00000 0.00055 0.00000 0.00001 5 2 C 1S 0.06825 0.33414 0.00020 0.13746 -0.38460 6 1PX -0.03205 -0.01608 0.00018 0.15057 0.05682 7 1PY 0.02986 0.12983 0.00008 0.04893 -0.00716 8 1PZ 0.00000 0.00000 0.00262 0.00000 -0.00001 9 3 C 1S 0.19761 0.37291 -0.00026 -0.23205 -0.28974 10 1PX -0.06001 0.09844 0.00026 0.17703 -0.02755 11 1PY 0.04057 0.06795 -0.00004 -0.04588 0.20420 12 1PZ 0.00002 0.00001 0.01259 -0.00003 -0.00004 13 4 C 1S 0.19761 0.37293 -0.00023 -0.23220 0.28957 14 1PX -0.06002 0.09842 0.00025 0.17707 0.02763 15 1PY -0.04056 -0.06795 0.00006 0.04575 0.20424 16 1PZ 0.00001 0.00003 0.01259 -0.00001 0.00000 17 5 C 1S 0.06825 0.33413 0.00023 0.13731 0.38464 18 1PX -0.03206 -0.01611 0.00017 0.15060 -0.05672 19 1PY -0.02986 -0.12983 -0.00008 -0.04894 -0.00717 20 1PZ 0.00000 -0.00001 0.00262 0.00001 -0.00001 21 6 C 1S 0.03711 0.31564 0.00046 0.35908 0.15538 22 1PX -0.02284 -0.11098 -0.00006 -0.02757 -0.07852 23 1PY -0.00828 -0.06013 -0.00009 -0.07533 0.11356 24 1PZ 0.00000 -0.00002 0.00055 -0.00001 -0.00001 25 7 H 1S 0.08468 0.02966 0.02049 -0.09986 -0.13813 26 8 H 1S 0.00743 0.08869 0.00016 0.13393 -0.06551 27 9 H 1S 0.02038 0.09570 0.00005 0.03807 -0.17275 28 10 C 1S 0.24571 0.08802 -0.00044 -0.28157 -0.30421 29 1PX -0.03689 0.09842 -0.00004 -0.07381 -0.07822 30 1PY 0.10403 0.02305 -0.00009 -0.06499 0.02069 31 1PZ -0.00001 -0.00001 0.04900 -0.00004 -0.00001 32 11 C 1S 0.24569 0.08809 -0.00038 -0.28183 0.30410 33 1PX -0.03688 0.09842 -0.00004 -0.07383 0.07817 34 1PY -0.10401 -0.02307 0.00011 0.06499 0.02073 35 1PZ 0.00005 0.00000 0.04899 -0.00007 0.00001 36 12 H 1S 0.02038 0.09570 0.00007 0.03801 0.17276 37 13 H 1S 0.00743 0.08869 0.00017 0.13391 0.06560 38 14 H 1S 0.08468 0.02965 -0.02079 -0.09991 0.13807 39 15 O 1S 0.32933 -0.17613 0.58790 0.24622 0.00004 40 1PX 0.12022 -0.03579 0.13572 0.01014 -0.00001 41 1PY -0.00004 0.00002 0.00000 -0.00002 0.02718 42 1PZ -0.20589 0.09376 -0.15659 -0.09770 -0.00003 43 16 S 1S 0.61977 -0.17638 -0.00015 0.04933 0.00003 44 1PX -0.05627 0.13022 -0.00021 -0.25227 -0.00007 45 1PY -0.00005 0.00003 0.00015 -0.00007 0.11818 46 1PZ 0.00014 -0.00011 0.45444 -0.00050 -0.00006 47 1D 0 0.04081 -0.02982 0.00009 0.04921 0.00001 48 1D+1 -0.00003 0.00002 -0.09979 0.00013 0.00000 49 1D-1 0.00003 -0.00002 -0.00003 0.00003 0.00000 50 1D+2 0.01793 -0.00617 0.00000 0.01131 0.00000 51 1D-2 0.00001 0.00000 -0.00003 0.00000 0.01940 52 17 O 1S 0.32902 -0.17592 -0.58752 0.24764 0.00011 53 1PX 0.12021 -0.03578 -0.13583 0.01051 0.00001 54 1PY 0.00009 -0.00004 -0.00009 0.00004 0.02718 55 1PZ 0.20574 -0.09368 -0.15646 0.09806 0.00003 56 18 H 1S 0.08468 0.02962 -0.02081 -0.09978 -0.13810 57 19 H 1S 0.08467 0.02967 0.02050 -0.09996 0.13810 6 7 8 9 10 O O O O O Eigenvalues -- -0.91377 -0.89208 -0.79305 -0.75977 -0.72337 1 1 C 1S 0.24213 0.32170 0.09295 0.28096 -0.06378 2 1PX -0.06902 0.14510 0.11909 0.05360 -0.14023 3 1PY -0.17020 0.12222 0.19254 -0.18873 -0.07409 4 1PZ -0.00002 0.00002 0.00002 -0.00002 -0.00002 5 2 C 1S 0.29466 -0.16069 -0.30728 -0.07835 0.08805 6 1PX 0.13367 0.17451 -0.02009 0.32267 0.06073 7 1PY 0.00997 -0.02254 0.18911 -0.00579 0.02878 8 1PZ -0.00001 0.00002 -0.00001 0.00002 -0.00002 9 3 C 1S -0.05476 -0.22365 0.20004 -0.24469 -0.06254 10 1PX 0.17163 -0.19221 -0.07544 -0.09902 0.11065 11 1PY 0.03669 -0.05736 0.31965 0.15679 0.09743 12 1PZ -0.00005 0.00002 -0.00004 0.00001 -0.00005 13 4 C 1S 0.05452 -0.22375 0.20013 0.24463 -0.06251 14 1PX -0.17172 -0.19209 -0.07548 0.09899 0.11066 15 1PY 0.03678 0.05732 -0.31959 0.15690 -0.09742 16 1PZ -0.00005 -0.00003 -0.00001 0.00004 0.00002 17 5 C 1S -0.29476 -0.16053 -0.30728 0.07841 0.08808 18 1PX -0.13352 0.17464 -0.02020 -0.32265 0.06068 19 1PY 0.01001 0.02251 -0.18911 -0.00568 -0.02878 20 1PZ -0.00002 0.00003 -0.00001 -0.00005 0.00001 21 6 C 1S -0.24187 0.32187 0.09287 -0.28095 -0.06383 22 1PX 0.06909 0.14505 0.11906 -0.05362 -0.14024 23 1PY -0.17029 -0.12213 -0.19260 -0.18868 0.07408 24 1PZ 0.00000 0.00001 0.00000 -0.00002 -0.00001 25 7 H 1S -0.17978 0.10796 -0.13453 0.11249 -0.13382 26 8 H 1S 0.12226 0.18138 0.04494 0.21166 -0.08146 27 9 H 1S 0.12713 -0.05755 -0.25060 -0.03031 0.02074 28 10 C 1S -0.38415 0.24660 -0.16178 0.17780 -0.14936 29 1PX 0.01875 -0.09942 0.06315 -0.20939 -0.18682 30 1PY 0.02840 0.01628 0.16571 -0.05034 0.21809 31 1PZ -0.00002 0.00000 -0.00004 0.00003 -0.00007 32 11 C 1S 0.38427 0.24631 -0.16179 -0.17771 -0.14938 33 1PX -0.01886 -0.09948 0.06323 0.20944 -0.18685 34 1PY 0.02843 -0.01627 -0.16577 -0.05034 -0.21809 35 1PZ -0.00002 -0.00001 0.00002 0.00009 0.00003 36 12 H 1S -0.12717 -0.05748 -0.25060 0.03038 0.02076 37 13 H 1S -0.12212 0.18147 0.04489 -0.21165 -0.08150 38 14 H 1S 0.17988 0.10788 -0.13455 -0.11257 -0.13372 39 15 O 1S -0.00004 -0.22254 0.04929 -0.00002 -0.39139 40 1PX 0.00000 0.03483 -0.00679 0.00001 0.13527 41 1PY 0.05528 -0.00002 0.00000 -0.08245 -0.00001 42 1PZ -0.00001 0.02939 0.00387 0.00003 -0.16477 43 16 S 1S 0.00007 0.12994 -0.02385 -0.00003 0.39554 44 1PX 0.00003 0.20950 -0.00760 0.00002 0.12767 45 1PY 0.20473 -0.00005 -0.00002 -0.20957 0.00005 46 1PZ -0.00007 -0.00001 0.00000 0.00007 -0.00004 47 1D 0 0.00000 -0.04080 0.00694 -0.00001 -0.01759 48 1D+1 -0.00001 -0.00001 0.00000 0.00001 0.00000 49 1D-1 -0.00001 -0.00003 0.00001 0.00001 -0.00001 50 1D+2 0.00000 -0.01988 0.01650 -0.00001 -0.00953 51 1D-2 0.03202 -0.00002 0.00000 -0.02233 0.00000 52 17 O 1S -0.00002 -0.22264 0.04931 -0.00001 -0.39142 53 1PX 0.00000 0.03480 -0.00679 0.00001 0.13531 54 1PY 0.05527 -0.00004 0.00000 -0.08243 0.00010 55 1PZ -0.00002 -0.02942 -0.00387 0.00003 0.16470 56 18 H 1S -0.17979 0.10800 -0.13456 0.11259 -0.13373 57 19 H 1S 0.17985 0.10784 -0.13460 -0.11245 -0.13384 11 12 13 14 15 O O O O O Eigenvalues -- -0.64505 -0.59803 -0.59544 -0.59521 -0.55510 1 1 C 1S -0.02038 -0.19520 -0.00091 -0.00044 0.04909 2 1PX -0.23837 -0.16023 -0.31762 -0.01123 -0.12977 3 1PY 0.24114 0.10117 -0.15466 -0.00491 0.00292 4 1PZ 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0.00000 0.00000 0.00000 0.67649 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 0.64005 47 1D 0 0.00000 0.12842 48 1D+1 0.00000 0.00000 0.09437 49 1D-1 0.00000 0.00000 0.00000 0.05878 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.01396 51 1D-2 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 1D-2 0.07334 52 17 O 1S 0.00000 1.87960 53 1PX 0.00000 0.00000 1.72501 54 1PY 0.00000 0.00000 0.00000 1.83861 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47728 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 0.77411 57 19 H 1S 0.00000 0.77411 Gross orbital populations: 1 1 1 C 1S 1.10577 2 1PX 1.03966 3 1PY 0.99561 4 1PZ 0.99634 5 2 C 1S 1.10636 6 1PX 0.97278 7 1PY 1.07344 8 1PZ 1.01698 9 3 C 1S 1.08267 10 1PX 0.92176 11 1PY 0.94874 12 1PZ 1.00435 13 4 C 1S 1.08265 14 1PX 0.92175 15 1PY 0.94874 16 1PZ 1.00438 17 5 C 1S 1.10636 18 1PX 0.97277 19 1PY 1.07343 20 1PZ 1.01698 21 6 C 1S 1.10577 22 1PX 1.03967 23 1PY 0.99560 24 1PZ 0.99635 25 7 H 1S 0.77409 26 8 H 1S 0.84898 27 9 H 1S 0.84263 28 10 C 1S 1.14680 29 1PX 1.15701 30 1PY 1.23010 31 1PZ 1.25788 32 11 C 1S 1.14678 33 1PX 1.15703 34 1PY 1.23007 35 1PZ 1.25788 36 12 H 1S 0.84263 37 13 H 1S 0.84898 38 14 H 1S 0.77413 39 15 O 1S 1.87954 40 1PX 1.72515 41 1PY 1.83856 42 1PZ 1.47718 43 16 S 1S 1.22172 44 1PX 0.65984 45 1PY 0.67649 46 1PZ 0.64005 47 1D 0 0.12842 48 1D+1 0.09437 49 1D-1 0.05878 50 1D+2 0.01396 51 1D-2 0.07334 52 17 O 1S 1.87960 53 1PX 1.72501 54 1PY 1.83861 55 1PZ 1.47728 56 18 H 1S 0.77411 57 19 H 1S 0.77411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169559 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137384 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.774090 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848975 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842626 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.791789 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.791761 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842629 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.848976 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.774125 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.920440 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.566981 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.920493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.774111 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.774107 Mulliken charges: 1 1 C -0.137375 2 C -0.169559 3 C 0.042481 4 C 0.042487 5 C -0.169546 6 C -0.137384 7 H 0.225910 8 H 0.151025 9 H 0.157374 10 C -0.791789 11 C -0.791761 12 H 0.157371 13 H 0.151024 14 H 0.225875 15 O -0.920440 16 S 2.433019 17 O -0.920493 18 H 0.225889 19 H 0.225893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013649 2 C -0.012185 3 C 0.042481 4 C 0.042487 5 C -0.012176 6 C 0.013641 10 C -0.339991 11 C -0.339993 15 O -0.920440 16 S 2.433019 17 O -0.920493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5406 Y= 0.0020 Z= 0.0000 Tot= 5.5406 N-N= 3.407029117407D+02 E-N=-6.092773888363D+02 KE=-3.444327739661D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175732 -1.004515 2 O -1.119061 -1.081176 3 O -1.044464 -0.845396 4 O -1.031216 -0.986611 5 O -0.997997 -1.003201 6 O -0.913765 -0.917059 7 O -0.892081 -0.861171 8 O -0.793046 -0.778624 9 O -0.759770 -0.731823 10 O -0.723369 -0.650573 11 O -0.645052 -0.624178 12 O -0.598035 -0.585773 13 O -0.595442 -0.506926 14 O -0.595210 -0.561885 15 O -0.555104 -0.497647 16 O -0.548062 -0.543576 17 O -0.538700 -0.473517 18 O -0.533976 -0.486743 19 O -0.523501 -0.436621 20 O -0.523400 -0.394173 21 O -0.480073 -0.459106 22 O -0.475819 -0.442009 23 O -0.459148 -0.434065 24 O -0.432876 -0.302906 25 O -0.428476 -0.263843 26 O -0.421465 -0.257949 27 O -0.406083 -0.304478 28 O -0.372546 -0.395681 29 O -0.360660 -0.390414 30 V -0.007276 -0.287259 31 V -0.007197 -0.285197 32 V 0.021441 -0.192953 33 V 0.077185 -0.243522 34 V 0.097097 -0.189516 35 V 0.105587 -0.148836 36 V 0.122348 -0.180896 37 V 0.132277 -0.119693 38 V 0.137502 -0.115835 39 V 0.146048 -0.224113 40 V 0.159612 -0.195215 41 V 0.163037 -0.176479 42 V 0.165028 -0.182979 43 V 0.169896 -0.270080 44 V 0.172605 -0.200630 45 V 0.176907 -0.216718 46 V 0.188216 -0.248197 47 V 0.198077 -0.259629 48 V 0.204314 -0.265821 49 V 0.206812 -0.258223 50 V 0.209690 -0.234339 51 V 0.211767 -0.228844 52 V 0.215201 -0.200419 53 V 0.318604 -0.117804 54 V 0.323815 -0.116692 55 V 0.326159 -0.111548 56 V 0.341886 -0.076605 57 V 0.358738 -0.039211 Total kinetic energy from orbitals=-3.444327739661D+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 -0.000129210 -0.000219414 -0.000005816 2 6 -0.000078479 -0.000142056 -0.000004680 3 6 -0.000179335 0.000000001 -0.000006632 4 6 -0.000203250 0.000006446 -0.000012086 5 6 -0.000080296 0.000162200 -0.000007690 6 6 -0.000115043 0.000214924 -0.000002234 7 1 0.000082831 -0.000393144 -0.000147020 8 1 0.000047314 0.000023446 0.000004943 9 1 -0.000044395 -0.000012941 0.000002071 10 6 0.003399020 -0.002297760 0.000018072 11 6 0.003504699 0.002287872 -0.000000114 12 1 -0.000041133 0.000013637 0.000000075 13 1 0.000046608 -0.000024354 0.000000377 14 1 0.000023410 0.000375723 0.000122580 15 8 -0.001563142 -0.000024607 -0.002276958 16 16 -0.003158493 0.000051851 -0.000038067 17 8 -0.001620501 -0.000034870 0.002352378 18 1 0.000036506 -0.000379694 0.000127924 19 1 0.000072887 0.000392741 -0.000127122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003504699 RMS 0.001035039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004260104 RMS 0.000720095 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00611 0.01177 0.01431 0.01631 0.02086 Eigenvalues --- 0.02100 0.02104 0.02118 0.02132 0.02136 Eigenvalues --- 0.03118 0.04725 0.05756 0.05932 0.06438 Eigenvalues --- 0.08069 0.08560 0.08603 0.09053 0.09294 Eigenvalues --- 0.10585 0.13401 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22539 0.23235 0.24056 Eigenvalues --- 0.24651 0.26712 0.26796 0.32266 0.32599 Eigenvalues --- 0.32603 0.32605 0.32605 0.33212 0.34875 Eigenvalues --- 0.34876 0.34996 0.34996 0.38772 0.41803 Eigenvalues --- 0.44126 0.45674 0.46086 0.46568 0.96599 Eigenvalues --- 0.96648 RFO step: Lambda=-1.72518903D-04 EMin= 6.10748334D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00363056 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64925 0.00007 0.00000 0.00015 0.00015 2.64940 R2 2.63862 -0.00019 0.00000 -0.00043 -0.00043 2.63819 R3 2.05878 -0.00003 0.00000 -0.00008 -0.00008 2.05869 R4 2.63364 0.00009 0.00000 0.00021 0.00021 2.63385 R5 2.05681 -0.00001 0.00000 -0.00004 -0.00004 2.05678 R6 2.68096 -0.00037 0.00000 -0.00073 -0.00074 2.68022 R7 2.81422 0.00025 0.00000 0.00079 0.00079 2.81501 R8 2.63367 0.00008 0.00000 0.00018 0.00018 2.63385 R9 2.81409 0.00028 0.00000 0.00091 0.00091 2.81500 R10 2.64928 0.00006 0.00000 0.00012 0.00013 2.64940 R11 2.05681 -0.00001 0.00000 -0.00004 -0.00004 2.05677 R12 2.05877 -0.00003 0.00000 -0.00008 -0.00008 2.05869 R13 2.09762 -0.00034 0.00000 -0.00105 -0.00105 2.09656 R14 3.38008 -0.00422 0.00000 -0.01575 -0.01575 3.36433 R15 2.09750 -0.00033 0.00000 -0.00100 -0.00100 2.09651 R16 2.09751 -0.00032 0.00000 -0.00098 -0.00098 2.09653 R17 3.38021 -0.00426 0.00000 -0.01589 -0.01589 3.36432 R18 2.09754 -0.00033 0.00000 -0.00101 -0.00101 2.09654 R19 2.73712 -0.00276 0.00000 -0.00285 -0.00285 2.73427 R20 2.73732 -0.00285 0.00000 -0.00295 -0.00295 2.73438 A1 2.10262 -0.00004 0.00000 -0.00014 -0.00015 2.10248 A2 2.08710 -0.00003 0.00000 -0.00021 -0.00021 2.08689 A3 2.09346 0.00006 0.00000 0.00035 0.00035 2.09381 A4 2.08380 0.00003 0.00000 0.00020 0.00020 2.08400 A5 2.09837 -0.00006 0.00000 -0.00039 -0.00039 2.09798 A6 2.10102 0.00003 0.00000 0.00018 0.00019 2.10121 A7 2.09677 0.00001 0.00000 -0.00006 -0.00006 2.09671 A8 2.16855 0.00064 0.00000 0.00231 0.00231 2.17086 A9 2.01787 -0.00064 0.00000 -0.00225 -0.00226 2.01561 A10 2.09681 0.00000 0.00000 -0.00011 -0.00010 2.09671 A11 2.01782 -0.00063 0.00000 -0.00219 -0.00219 2.01563 A12 2.16856 0.00063 0.00000 0.00229 0.00230 2.17085 A13 2.08377 0.00004 0.00000 0.00023 0.00023 2.08400 A14 2.10106 0.00002 0.00000 0.00015 0.00015 2.10121 A15 2.09835 -0.00006 0.00000 -0.00038 -0.00038 2.09797 A16 2.10261 -0.00003 0.00000 -0.00013 -0.00013 2.10248 A17 2.09347 0.00006 0.00000 0.00035 0.00035 2.09381 A18 2.08711 -0.00003 0.00000 -0.00022 -0.00022 2.08689 A19 1.94862 0.00009 0.00000 0.00083 0.00083 1.94945 A20 1.83659 -0.00005 0.00000 -0.00063 -0.00063 1.83596 A21 1.94931 0.00005 0.00000 0.00040 0.00039 1.94970 A22 1.95860 -0.00013 0.00000 -0.00148 -0.00148 1.95712 A23 1.81597 0.00014 0.00000 0.00207 0.00207 1.81805 A24 1.95822 -0.00010 0.00000 -0.00120 -0.00120 1.95702 A25 1.94934 0.00005 0.00000 0.00032 0.00032 1.94966 A26 1.83663 -0.00005 0.00000 -0.00067 -0.00067 1.83596 A27 1.94887 0.00008 0.00000 0.00071 0.00071 1.94958 A28 1.95805 -0.00009 0.00000 -0.00109 -0.00109 1.95695 A29 1.81584 0.00014 0.00000 0.00216 0.00216 1.81800 A30 1.95860 -0.00012 0.00000 -0.00144 -0.00144 1.95716 A31 1.71587 0.00137 0.00000 0.00574 0.00575 1.72162 A32 1.90980 -0.00037 0.00000 -0.00113 -0.00114 1.90867 A33 1.90973 -0.00038 0.00000 -0.00117 -0.00117 1.90856 A34 1.91001 -0.00040 0.00000 -0.00146 -0.00146 1.90855 A35 1.91011 -0.00042 0.00000 -0.00162 -0.00162 1.90849 A36 2.07437 0.00038 0.00000 0.00058 0.00058 2.07496 D1 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D2 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D3 -3.14145 0.00000 0.00000 -0.00013 -0.00013 -3.14158 D4 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00001 D5 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D6 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D7 3.14139 0.00000 0.00000 0.00013 0.00013 3.14152 D8 -0.00016 0.00000 0.00000 0.00007 0.00007 -0.00009 D9 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D10 -3.14120 0.00000 0.00000 -0.00020 -0.00020 -3.14140 D11 -3.14146 0.00000 0.00000 -0.00005 -0.00005 -3.14151 D12 0.00043 0.00000 0.00000 -0.00023 -0.00023 0.00020 D13 -0.00021 0.00000 0.00000 0.00009 0.00009 -0.00012 D14 3.14149 0.00000 0.00000 0.00001 0.00001 3.14151 D15 3.14111 0.00000 0.00000 0.00026 0.00026 3.14137 D16 -0.00037 0.00000 0.00000 0.00018 0.00018 -0.00019 D17 1.01246 0.00014 0.00000 0.00178 0.00178 1.01423 D18 3.14151 0.00000 0.00000 0.00005 0.00005 3.14156 D19 -1.01269 -0.00012 0.00000 -0.00160 -0.00160 -1.01429 D20 -2.12885 0.00014 0.00000 0.00160 0.00160 -2.12725 D21 0.00020 0.00000 0.00000 -0.00013 -0.00013 0.00007 D22 2.12918 -0.00012 0.00000 -0.00177 -0.00177 2.12741 D23 0.00016 0.00000 0.00000 -0.00009 -0.00009 0.00007 D24 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14153 D25 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D26 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D27 -2.12848 0.00012 0.00000 0.00144 0.00144 -2.12703 D28 0.00034 0.00000 0.00000 -0.00013 -0.00013 0.00020 D29 2.12955 -0.00014 0.00000 -0.00191 -0.00191 2.12764 D30 1.01324 0.00012 0.00000 0.00136 0.00136 1.01460 D31 -3.14114 0.00000 0.00000 -0.00021 -0.00021 -3.14135 D32 -1.01192 -0.00014 0.00000 -0.00199 -0.00199 -1.01391 D33 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D34 3.14156 0.00000 0.00000 0.00008 0.00008 -3.14155 D35 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D36 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D37 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D38 -1.99115 -0.00006 0.00000 -0.00058 -0.00058 -1.99173 D39 1.99125 0.00004 0.00000 0.00047 0.00047 1.99172 D40 2.12258 0.00001 0.00000 -0.00020 -0.00020 2.12238 D41 0.13142 -0.00006 0.00000 -0.00082 -0.00082 0.13061 D42 -2.16936 0.00004 0.00000 0.00023 0.00023 -2.16913 D43 -2.12319 0.00003 0.00000 0.00065 0.00065 -2.12254 D44 2.16884 -0.00004 0.00000 0.00004 0.00003 2.16888 D45 -0.13195 0.00006 0.00000 0.00108 0.00108 -0.13086 D46 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00014 D47 1.99081 0.00008 0.00000 0.00092 0.00092 1.99173 D48 -1.99113 -0.00007 0.00000 -0.00074 -0.00074 -1.99187 D49 2.12298 -0.00003 0.00000 -0.00062 -0.00062 2.12236 D50 -2.16922 0.00005 0.00000 0.00025 0.00025 -2.16896 D51 0.13203 -0.00010 0.00000 -0.00140 -0.00140 0.13063 D52 -2.12308 0.00001 0.00000 0.00043 0.00043 -2.12264 D53 -0.13209 0.00009 0.00000 0.00131 0.00131 -0.13078 D54 2.16916 -0.00006 0.00000 -0.00035 -0.00035 2.16881 Item Value Threshold Converged? Maximum Force 0.004260 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.016132 0.001800 NO RMS Displacement 0.003633 0.001200 NO Predicted change in Energy=-8.631726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113226 0.698128 0.000006 2 6 0 -1.904744 1.408891 0.000020 3 6 0 -0.699334 0.709181 -0.000020 4 6 0 -0.699372 -0.709131 -0.000174 5 6 0 -1.904819 -1.408771 -0.000136 6 6 0 -3.113263 -0.697941 -0.000030 7 1 0 0.781202 2.018002 0.875656 8 1 0 -4.056988 1.242310 0.000024 9 1 0 -1.909613 2.497280 0.000059 10 6 0 0.645363 1.350125 0.000227 11 6 0 0.645280 -1.350164 -0.000322 12 1 0 -1.909754 -2.497155 -0.000192 13 1 0 -4.057050 -1.242073 0.000043 14 1 0 0.781436 -2.017918 -0.875774 15 8 0 2.541303 -0.000441 1.246125 16 16 0 1.805782 -0.000058 0.000107 17 8 0 2.541492 0.000108 -1.245866 18 1 0 0.781624 2.018359 -0.874824 19 1 0 0.781219 -2.018568 0.874671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402003 0.000000 3 C 2.413917 1.393774 0.000000 4 C 2.794114 2.436994 1.418312 0.000000 5 C 2.428842 2.817662 2.436988 1.393771 0.000000 6 C 1.396069 2.428839 2.794109 2.413917 1.402005 7 H 4.204213 2.889993 2.161437 3.224350 4.441227 8 H 1.089412 2.158681 3.399715 3.883517 3.414683 9 H 2.164633 1.088400 2.159184 3.427208 3.906054 10 C 3.814720 2.550784 1.489637 2.459440 3.756984 11 C 4.280406 3.756995 2.459449 1.489635 2.550772 12 H 3.414407 3.906049 3.427200 2.159179 1.088395 13 H 2.157587 3.414679 3.883509 3.399710 2.158677 14 H 4.828281 4.441351 3.224390 2.161571 2.890288 15 O 5.832196 4.827663 3.543751 3.543653 4.827479 16 S 4.968310 3.969022 2.603579 2.603570 3.969008 17 O 5.832262 4.827621 3.543709 3.543723 4.827677 18 H 4.204545 2.890221 2.161589 3.224525 4.441539 19 H 4.828269 4.441496 3.224552 2.161511 2.889972 6 7 8 9 10 6 C 0.000000 7 H 4.828046 0.000000 8 H 2.157589 4.977601 0.000000 9 H 3.414413 2.869993 2.487202 0.000000 10 C 4.280402 1.109454 4.703586 2.800690 0.000000 11 C 3.814714 3.482866 5.369567 4.618474 2.700289 12 H 2.164625 5.328696 4.312100 4.994435 4.618461 13 H 1.089409 5.899447 2.484383 4.312105 5.369560 14 H 4.204515 4.399563 5.899699 5.328775 3.482758 15 O 5.832111 2.703574 6.828956 5.253755 2.640242 16 S 4.968304 2.426709 5.992958 4.476701 1.780328 17 O 5.832293 3.416340 6.829001 5.253621 2.640190 18 H 4.828426 1.750481 4.977929 2.870111 1.109423 19 H 4.204301 4.036570 5.899710 5.329016 3.482987 11 12 13 14 15 11 C 0.000000 12 H 2.800676 0.000000 13 H 4.703572 2.487189 0.000000 14 H 1.109437 2.870334 4.977945 0.000000 15 O 2.640129 5.253455 6.828808 3.416109 0.000000 16 S 1.780323 4.476684 5.992945 2.426563 1.446912 17 O 2.640121 5.253724 6.829060 2.703182 2.491992 18 H 3.482857 5.329011 5.899879 4.036277 3.416204 19 H 1.109439 2.869803 4.977626 1.750445 2.703462 16 17 18 19 16 S 0.000000 17 O 1.446969 0.000000 18 H 2.426605 2.703358 0.000000 19 H 2.426720 3.416181 4.399717 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 3.111920 -0.698004 -0.000004 2 6 0 1.903469 -1.408822 0.000010 3 6 0 0.698028 -0.709166 -0.000030 4 6 0 0.698002 0.709146 -0.000184 5 6 0 1.903417 1.408840 -0.000146 6 6 0 3.111894 0.698065 -0.000040 7 1 0 -0.782449 -2.018054 0.875646 8 1 0 4.055706 -1.242144 0.000014 9 1 0 1.908387 -2.497211 0.000049 10 6 0 -0.646640 -1.350171 0.000217 11 6 0 -0.646679 1.350118 -0.000331 12 1 0 1.908304 2.497224 -0.000202 13 1 0 4.055656 1.242239 0.000033 14 1 0 -0.782865 2.017866 -0.875784 15 8 0 -2.542641 0.000310 1.246115 16 16 0 -1.807120 -0.000040 0.000097 17 8 0 -2.542830 -0.000239 -1.245876 18 1 0 -0.782871 -2.018411 -0.874834 19 1 0 -0.782648 2.018516 0.874661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268813 0.6759914 0.6001358 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 340.9637375618 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\Product\MIN(GS).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000016 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) = -0.101639286925 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9971 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 -0.000009427 -0.000016236 -0.000001197 2 6 0.000103948 -0.000094503 -0.000000941 3 6 -0.000751656 0.000606222 -0.000003140 4 6 -0.000750236 -0.000610002 -0.000002148 5 6 0.000099128 0.000095985 -0.000002270 6 6 -0.000008162 0.000016693 0.000001159 7 1 -0.000166975 0.000234425 0.000149696 8 1 0.000011666 0.000028689 0.000000952 9 1 0.000003121 0.000006991 0.000001110 10 6 0.001081413 -0.000513882 0.000016165 11 6 0.001075173 0.000514423 0.000003971 12 1 0.000003605 -0.000010041 -0.000000456 13 1 0.000010064 -0.000029287 -0.000001647 14 1 -0.000183240 -0.000239797 -0.000158307 15 8 -0.000247684 0.000010352 -0.000474844 16 16 0.000347179 -0.000015126 -0.000038345 17 8 -0.000266696 0.000007262 0.000515024 18 1 -0.000180703 0.000240006 -0.000160688 19 1 -0.000170518 -0.000232172 0.000155906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081413 RMS 0.000323192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579083 RMS 0.000144021 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.88D-05 DEPred=-8.63D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5657D-02 Trust test= 1.03D+00 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00610 0.01177 0.01431 0.01631 0.02086 Eigenvalues --- 0.02100 0.02104 0.02118 0.02132 0.02136 Eigenvalues --- 0.03127 0.04731 0.05752 0.05942 0.06414 Eigenvalues --- 0.08076 0.08588 0.08778 0.09123 0.09245 Eigenvalues --- 0.10560 0.13453 0.15988 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22537 0.22857 0.24055 Eigenvalues --- 0.24651 0.24805 0.26714 0.32261 0.32600 Eigenvalues --- 0.32604 0.32605 0.32749 0.34871 0.34876 Eigenvalues --- 0.34989 0.34996 0.35120 0.39157 0.41802 Eigenvalues --- 0.44371 0.45746 0.46086 0.46641 0.93705 Eigenvalues --- 0.96626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.16563285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02550 -0.02550 Iteration 1 RMS(Cart)= 0.00046647 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64940 0.00002 0.00000 0.00005 0.00005 2.64945 R2 2.63819 0.00006 -0.00001 0.00011 0.00010 2.63829 R3 2.05869 0.00000 0.00000 0.00001 0.00001 2.05870 R4 2.63385 -0.00016 0.00001 -0.00034 -0.00034 2.63351 R5 2.05678 0.00001 0.00000 0.00002 0.00002 2.05680 R6 2.68022 0.00045 -0.00002 0.00115 0.00113 2.68136 R7 2.81501 0.00057 0.00002 0.00181 0.00183 2.81684 R8 2.63385 -0.00016 0.00000 -0.00033 -0.00033 2.63352 R9 2.81500 0.00057 0.00002 0.00180 0.00183 2.81683 R10 2.64940 0.00002 0.00000 0.00005 0.00005 2.64945 R11 2.05677 0.00001 0.00000 0.00003 0.00003 2.05680 R12 2.05869 0.00001 0.00000 0.00002 0.00001 2.05870 R13 2.09656 0.00024 -0.00003 0.00072 0.00070 2.09726 R14 3.36433 -0.00007 -0.00040 -0.00076 -0.00116 3.36317 R15 2.09651 0.00025 -0.00003 0.00076 0.00073 2.09724 R16 2.09653 0.00025 -0.00003 0.00075 0.00073 2.09726 R17 3.36432 -0.00006 -0.00041 -0.00073 -0.00113 3.36319 R18 2.09654 0.00024 -0.00003 0.00074 0.00071 2.09725 R19 2.73427 -0.00053 -0.00007 -0.00064 -0.00071 2.73355 R20 2.73438 -0.00058 -0.00008 -0.00069 -0.00076 2.73361 A1 2.10248 0.00003 0.00000 0.00011 0.00011 2.10259 A2 2.08689 -0.00005 -0.00001 -0.00026 -0.00027 2.08662 A3 2.09381 0.00002 0.00001 0.00015 0.00016 2.09398 A4 2.08400 -0.00002 0.00001 -0.00007 -0.00007 2.08393 A5 2.09798 0.00001 -0.00001 0.00005 0.00004 2.09802 A6 2.10121 0.00001 0.00000 0.00002 0.00003 2.10124 A7 2.09671 -0.00001 0.00000 -0.00004 -0.00004 2.09667 A8 2.17086 0.00018 0.00006 0.00072 0.00078 2.17164 A9 2.01561 -0.00017 -0.00006 -0.00068 -0.00074 2.01487 A10 2.09671 -0.00001 0.00000 -0.00003 -0.00004 2.09667 A11 2.01563 -0.00018 -0.00006 -0.00070 -0.00076 2.01487 A12 2.17085 0.00019 0.00006 0.00073 0.00079 2.17165 A13 2.08400 -0.00002 0.00001 -0.00007 -0.00007 2.08393 A14 2.10121 0.00001 0.00000 0.00002 0.00002 2.10124 A15 2.09797 0.00001 -0.00001 0.00005 0.00005 2.09802 A16 2.10248 0.00003 0.00000 0.00011 0.00010 2.10259 A17 2.09381 0.00002 0.00001 0.00015 0.00016 2.09398 A18 2.08689 -0.00005 -0.00001 -0.00026 -0.00027 2.08662 A19 1.94945 -0.00016 0.00002 -0.00153 -0.00151 1.94794 A20 1.83596 0.00014 -0.00002 0.00062 0.00060 1.83657 A21 1.94970 -0.00017 0.00001 -0.00170 -0.00169 1.94801 A22 1.95712 0.00011 -0.00004 0.00157 0.00153 1.95866 A23 1.81805 -0.00004 0.00005 -0.00064 -0.00059 1.81745 A24 1.95702 0.00011 -0.00003 0.00164 0.00161 1.95863 A25 1.94966 -0.00017 0.00001 -0.00169 -0.00169 1.94797 A26 1.83596 0.00014 -0.00002 0.00062 0.00060 1.83656 A27 1.94958 -0.00016 0.00002 -0.00159 -0.00157 1.94800 A28 1.95695 0.00012 -0.00003 0.00168 0.00165 1.95860 A29 1.81800 -0.00004 0.00006 -0.00061 -0.00056 1.81743 A30 1.95716 0.00011 -0.00004 0.00156 0.00153 1.95869 A31 1.72162 0.00007 0.00015 0.00015 0.00029 1.72191 A32 1.90867 -0.00002 -0.00003 -0.00004 -0.00007 1.90859 A33 1.90856 -0.00001 -0.00003 0.00001 -0.00002 1.90854 A34 1.90855 0.00000 -0.00004 0.00009 0.00005 1.90860 A35 1.90849 -0.00001 -0.00004 0.00009 0.00005 1.90854 A36 2.07496 -0.00001 0.00001 -0.00023 -0.00021 2.07474 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D5 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D6 3.14150 0.00000 0.00000 0.00005 0.00005 3.14156 D7 3.14152 0.00000 0.00000 0.00003 0.00003 3.14156 D8 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D9 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D10 -3.14140 0.00000 -0.00001 -0.00011 -0.00011 -3.14151 D11 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D12 0.00020 0.00000 -0.00001 -0.00010 -0.00010 0.00009 D13 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D14 3.14151 0.00000 0.00000 0.00002 0.00003 3.14153 D15 3.14137 0.00000 0.00001 0.00012 0.00013 3.14150 D16 -0.00019 0.00000 0.00000 0.00009 0.00009 -0.00010 D17 1.01423 -0.00013 0.00005 -0.00142 -0.00137 1.01286 D18 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D19 -1.01429 0.00013 -0.00004 0.00145 0.00141 -1.01288 D20 -2.12725 -0.00013 0.00004 -0.00148 -0.00144 -2.12869 D21 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D22 2.12741 0.00013 -0.00005 0.00138 0.00134 2.12875 D23 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D24 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D25 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D26 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D27 -2.12703 -0.00014 0.00004 -0.00156 -0.00152 -2.12855 D28 0.00020 0.00000 0.00000 -0.00008 -0.00008 0.00012 D29 2.12764 0.00013 -0.00005 0.00131 0.00126 2.12890 D30 1.01460 -0.00013 0.00003 -0.00160 -0.00156 1.01304 D31 -3.14135 0.00000 -0.00001 -0.00012 -0.00012 -3.14148 D32 -1.01391 0.00013 -0.00005 0.00128 0.00122 -1.01269 D33 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D34 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D35 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D37 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D38 -1.99173 -0.00002 -0.00001 -0.00015 -0.00017 -1.99190 D39 1.99172 0.00002 0.00001 0.00017 0.00018 1.99190 D40 2.12238 -0.00004 0.00000 -0.00058 -0.00058 2.12180 D41 0.13061 -0.00006 -0.00002 -0.00073 -0.00075 0.12986 D42 -2.16913 -0.00002 0.00001 -0.00040 -0.00040 -2.16953 D43 -2.12254 0.00005 0.00002 0.00073 0.00075 -2.12179 D44 2.16888 0.00003 0.00000 0.00058 0.00058 2.16946 D45 -0.13086 0.00007 0.00003 0.00091 0.00094 -0.12993 D46 -0.00014 0.00000 0.00000 0.00005 0.00005 -0.00009 D47 1.99173 0.00001 0.00002 0.00009 0.00011 1.99184 D48 -1.99187 -0.00001 -0.00002 -0.00006 -0.00008 -1.99195 D49 2.12236 -0.00005 -0.00002 -0.00067 -0.00068 2.12168 D50 -2.16896 -0.00004 0.00001 -0.00062 -0.00062 -2.16958 D51 0.13063 -0.00006 -0.00004 -0.00078 -0.00081 0.12982 D52 -2.12264 0.00005 0.00001 0.00070 0.00071 -2.12193 D53 -0.13078 0.00006 0.00003 0.00074 0.00078 -0.13000 D54 2.16881 0.00003 -0.00001 0.00059 0.00058 2.16939 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.002073 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-4.421128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113306 0.698153 0.000024 2 6 0 -1.904870 1.409048 0.000100 3 6 0 -0.699593 0.709466 0.000048 4 6 0 -0.699641 -0.709446 -0.000134 5 6 0 -1.904967 -1.408946 -0.000188 6 6 0 -3.113354 -0.697968 -0.000099 7 1 0 0.780814 2.018564 0.875682 8 1 0 -4.056978 1.242498 0.000057 9 1 0 -1.909803 2.497447 0.000188 10 6 0 0.646459 1.349818 0.000219 11 6 0 0.646364 -1.349888 -0.000257 12 1 0 -1.909975 -2.497344 -0.000311 13 1 0 -4.057062 -1.242250 -0.000123 14 1 0 0.780791 -2.018537 -0.875781 15 8 0 2.541768 -0.000308 1.245683 16 16 0 1.806280 -0.000069 0.000083 17 8 0 2.541891 0.000128 -1.245480 18 1 0 0.780981 2.018840 -0.874992 19 1 0 0.780739 -2.019042 0.874880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402030 0.000000 3 C 2.413739 1.393595 0.000000 4 C 2.794121 2.437334 1.418912 0.000000 5 C 2.428981 2.817995 2.437333 1.393596 0.000000 6 C 1.396121 2.428981 2.794120 2.413740 1.402030 7 H 4.204097 2.889819 2.161500 3.225034 4.441666 8 H 1.089417 2.158542 3.399434 3.883529 3.414866 9 H 2.164689 1.088410 2.159047 3.427632 3.906397 10 C 3.815823 2.552017 1.490607 2.460195 3.757733 11 C 4.281307 3.757729 2.460191 1.490602 2.552015 12 H 3.414558 3.906396 3.427631 2.159048 1.088409 13 H 2.157739 3.414866 3.883528 3.399435 2.158542 14 H 4.828191 4.441653 3.224998 2.161516 2.889906 15 O 5.832613 4.828080 3.544265 3.544245 4.828034 16 S 4.968887 3.969666 2.604389 2.604392 3.969671 17 O 5.832647 4.828065 3.544251 3.544278 4.828124 18 H 4.204205 2.889884 2.161540 3.225083 4.441769 19 H 4.828261 4.441794 3.225131 2.161530 2.889805 6 7 8 9 10 6 C 0.000000 7 H 4.828155 0.000000 8 H 2.157739 4.977271 0.000000 9 H 3.414559 2.869711 2.487018 0.000000 10 C 4.281311 1.109823 4.704661 2.802058 0.000000 11 C 3.815820 3.483076 5.370465 4.619088 2.699706 12 H 2.164688 5.329272 4.312313 4.994791 4.619093 13 H 1.089416 5.899575 2.484748 4.312314 5.370468 14 H 4.204174 4.400660 5.899614 5.329233 3.482993 15 O 5.832590 2.704386 6.829319 5.254191 2.639359 16 S 4.968889 2.427578 5.993477 4.477372 1.779714 17 O 5.832675 3.416841 6.829342 5.254128 2.639335 18 H 4.828284 1.750674 4.977375 2.869725 1.109811 19 H 4.204138 4.037606 5.899700 5.329425 3.483143 11 12 13 14 15 11 C 0.000000 12 H 2.802058 0.000000 13 H 4.704658 2.487015 0.000000 14 H 1.109821 2.869830 4.977371 0.000000 15 O 2.639373 5.254114 6.829276 3.416855 0.000000 16 S 1.779723 4.477380 5.993479 2.427546 1.446535 17 O 2.639345 5.254229 6.829392 2.704285 2.491163 18 H 3.483046 5.329374 5.899725 4.037377 3.416810 19 H 1.109815 2.869612 4.977284 1.750661 2.704442 16 17 18 19 16 S 0.000000 17 O 1.446565 0.000000 18 H 2.427548 2.704304 0.000000 19 H 2.427603 3.416815 4.400743 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 3.112212 -0.698064 0.000014 2 6 0 1.903799 -1.408998 0.000090 3 6 0 0.698500 -0.709454 0.000038 4 6 0 0.698503 0.709458 -0.000144 5 6 0 1.903806 1.408996 -0.000198 6 6 0 3.112216 0.698056 -0.000109 7 1 0 -0.781866 -2.018600 0.875673 8 1 0 4.055902 -1.242380 0.000048 9 1 0 1.908767 -2.497397 0.000178 10 6 0 -0.647532 -1.349850 0.000210 11 6 0 -0.647523 1.349856 -0.000267 12 1 0 1.908780 2.497394 -0.000320 13 1 0 4.055907 1.242368 -0.000132 14 1 0 -0.781971 2.018501 -0.875790 15 8 0 -2.542884 0.000216 1.245674 16 16 0 -1.807396 0.000001 0.000074 17 8 0 -2.543007 -0.000220 -1.245489 18 1 0 -0.782032 -2.018876 -0.875001 19 1 0 -0.781919 2.019006 0.874871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271019 0.6758491 0.5999901 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 340.9489551136 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\Product\MIN(GS).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644532383 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9971 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 -0.000068407 -0.000161127 -0.000000634 2 6 0.000233826 -0.000060638 -0.000000701 3 6 -0.000127520 0.000197186 -0.000000216 4 6 -0.000129578 -0.000196620 0.000000592 5 6 0.000233980 0.000061259 -0.000001532 6 6 -0.000067912 0.000161150 0.000000620 7 1 -0.000066423 0.000060545 0.000010275 8 1 0.000001481 0.000005530 0.000000527 9 1 -0.000006736 0.000006560 0.000000994 10 6 0.000103002 -0.000260132 0.000006719 11 6 0.000108747 0.000259509 -0.000000171 12 1 -0.000006567 -0.000006910 0.000000282 13 1 0.000001260 -0.000005533 -0.000000666 14 1 -0.000069229 -0.000061727 -0.000012276 15 8 -0.000047681 -0.000000417 -0.000094472 16 16 0.000100804 -0.000001967 -0.000022967 17 8 -0.000056184 -0.000000725 0.000115251 18 1 -0.000069489 0.000062953 -0.000014957 19 1 -0.000067374 -0.000058895 0.000013333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260132 RMS 0.000095411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182319 RMS 0.000042406 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.25D-06 DEPred=-4.42D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-03 DXNew= 5.0454D-01 2.3257D-02 Trust test= 1.19D+00 RLast= 7.75D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00610 0.01176 0.01431 0.01630 0.02086 Eigenvalues --- 0.02100 0.02104 0.02118 0.02132 0.02136 Eigenvalues --- 0.03123 0.04726 0.05723 0.05929 0.06402 Eigenvalues --- 0.06642 0.08085 0.08605 0.09127 0.09255 Eigenvalues --- 0.10564 0.13457 0.15975 0.16000 0.16000 Eigenvalues --- 0.16008 0.22000 0.22005 0.22619 0.24054 Eigenvalues --- 0.24651 0.26057 0.26714 0.32259 0.32600 Eigenvalues --- 0.32604 0.32605 0.32803 0.34876 0.34876 Eigenvalues --- 0.34995 0.34996 0.36710 0.39976 0.41803 Eigenvalues --- 0.43870 0.45844 0.46086 0.48352 0.92396 Eigenvalues --- 0.96630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.34086701D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22904 -0.22999 0.00095 Iteration 1 RMS(Cart)= 0.00034623 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64945 0.00007 0.00001 0.00020 0.00021 2.64967 R2 2.63829 -0.00012 0.00002 -0.00033 -0.00031 2.63798 R3 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63351 -0.00018 -0.00008 -0.00043 -0.00051 2.63300 R5 2.05680 0.00001 0.00000 0.00002 0.00002 2.05682 R6 2.68136 0.00001 0.00026 -0.00017 0.00009 2.68145 R7 2.81684 -0.00007 0.00042 -0.00051 -0.00009 2.81674 R8 2.63352 -0.00018 -0.00008 -0.00044 -0.00051 2.63300 R9 2.81683 -0.00007 0.00042 -0.00050 -0.00009 2.81675 R10 2.64945 0.00007 0.00001 0.00020 0.00021 2.64967 R11 2.05680 0.00001 0.00001 0.00002 0.00003 2.05682 R12 2.05870 0.00000 0.00000 0.00000 0.00001 2.05870 R13 2.09726 0.00004 0.00016 0.00002 0.00018 2.09745 R14 3.36317 -0.00002 -0.00025 -0.00020 -0.00046 3.36272 R15 2.09724 0.00004 0.00017 0.00004 0.00021 2.09744 R16 2.09726 0.00004 0.00017 0.00003 0.00020 2.09745 R17 3.36319 -0.00003 -0.00024 -0.00023 -0.00048 3.36271 R18 2.09725 0.00004 0.00016 0.00003 0.00019 2.09744 R19 2.73355 -0.00011 -0.00016 -0.00008 -0.00024 2.73331 R20 2.73361 -0.00013 -0.00017 -0.00011 -0.00028 2.73333 A1 2.10259 -0.00001 0.00002 -0.00005 -0.00002 2.10256 A2 2.08662 0.00000 -0.00006 0.00001 -0.00006 2.08657 A3 2.09398 0.00001 0.00004 0.00004 0.00008 2.09406 A4 2.08393 0.00000 -0.00002 -0.00001 -0.00003 2.08390 A5 2.09802 -0.00001 0.00001 -0.00005 -0.00004 2.09798 A6 2.10124 0.00001 0.00001 0.00006 0.00007 2.10131 A7 2.09667 0.00002 -0.00001 0.00006 0.00005 2.09672 A8 2.17164 0.00001 0.00018 0.00003 0.00021 2.17186 A9 2.01487 -0.00003 -0.00017 -0.00009 -0.00026 2.01461 A10 2.09667 0.00002 -0.00001 0.00006 0.00005 2.09672 A11 2.01487 -0.00003 -0.00017 -0.00009 -0.00026 2.01461 A12 2.17165 0.00001 0.00018 0.00003 0.00021 2.17186 A13 2.08393 0.00000 -0.00002 -0.00001 -0.00002 2.08390 A14 2.10124 0.00001 0.00001 0.00006 0.00007 2.10130 A15 2.09802 -0.00001 0.00001 -0.00005 -0.00004 2.09798 A16 2.10259 -0.00001 0.00002 -0.00005 -0.00002 2.10256 A17 2.09398 0.00001 0.00004 0.00004 0.00008 2.09406 A18 2.08662 0.00000 -0.00006 0.00001 -0.00006 2.08657 A19 1.94794 -0.00006 -0.00035 -0.00045 -0.00080 1.94714 A20 1.83657 0.00006 0.00014 0.00026 0.00040 1.83696 A21 1.94801 -0.00006 -0.00039 -0.00048 -0.00087 1.94714 A22 1.95866 0.00004 0.00035 0.00047 0.00082 1.95948 A23 1.81745 -0.00002 -0.00014 -0.00029 -0.00043 1.81703 A24 1.95863 0.00004 0.00037 0.00048 0.00085 1.95948 A25 1.94797 -0.00006 -0.00039 -0.00046 -0.00085 1.94712 A26 1.83656 0.00006 0.00014 0.00026 0.00040 1.83696 A27 1.94800 -0.00006 -0.00036 -0.00048 -0.00084 1.94716 A28 1.95860 0.00004 0.00038 0.00048 0.00086 1.95947 A29 1.81743 -0.00002 -0.00013 -0.00027 -0.00041 1.81703 A30 1.95869 0.00004 0.00035 0.00046 0.00081 1.95949 A31 1.72191 -0.00006 0.00006 -0.00034 -0.00028 1.72163 A32 1.90859 0.00002 -0.00002 0.00006 0.00005 1.90864 A33 1.90854 0.00002 0.00000 0.00009 0.00009 1.90863 A34 1.90860 0.00002 0.00001 0.00004 0.00005 1.90865 A35 1.90854 0.00002 0.00001 0.00006 0.00008 1.90862 A36 2.07474 -0.00002 -0.00005 0.00002 -0.00003 2.07471 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D6 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D7 3.14156 0.00000 0.00001 0.00002 0.00003 3.14158 D8 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D9 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D10 -3.14151 0.00000 -0.00003 -0.00003 -0.00006 -3.14157 D11 -3.14154 0.00000 -0.00001 -0.00003 -0.00004 -3.14158 D12 0.00009 0.00000 -0.00002 -0.00004 -0.00007 0.00003 D13 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00002 D14 3.14153 0.00000 0.00001 0.00003 0.00003 3.14156 D15 3.14150 0.00000 0.00003 0.00004 0.00007 3.14156 D16 -0.00010 0.00000 0.00002 0.00004 0.00006 -0.00004 D17 1.01286 -0.00005 -0.00032 -0.00049 -0.00080 1.01206 D18 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D19 -1.01288 0.00005 0.00032 0.00047 0.00079 -1.01209 D20 -2.12869 -0.00005 -0.00033 -0.00050 -0.00083 -2.12952 D21 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D22 2.12875 0.00005 0.00031 0.00045 0.00076 2.12951 D23 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D24 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D25 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D26 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D27 -2.12855 -0.00005 -0.00035 -0.00053 -0.00088 -2.12943 D28 0.00012 0.00000 -0.00002 -0.00004 -0.00006 0.00006 D29 2.12890 0.00005 0.00029 0.00041 0.00070 2.12961 D30 1.01304 -0.00005 -0.00036 -0.00052 -0.00088 1.01216 D31 -3.14148 0.00000 -0.00003 -0.00003 -0.00006 -3.14154 D32 -1.01269 0.00005 0.00028 0.00041 0.00070 -1.01200 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D34 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D35 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D36 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D37 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D38 -1.99190 0.00000 -0.00004 0.00009 0.00005 -1.99184 D39 1.99190 0.00000 0.00004 -0.00006 -0.00001 1.99189 D40 2.12180 -0.00001 -0.00013 -0.00012 -0.00026 2.12154 D41 0.12986 -0.00001 -0.00017 -0.00003 -0.00020 0.12966 D42 -2.16953 -0.00002 -0.00009 -0.00018 -0.00027 -2.16979 D43 -2.12179 0.00001 0.00017 0.00015 0.00032 -2.12147 D44 2.16946 0.00002 0.00013 0.00024 0.00037 2.16984 D45 -0.12993 0.00001 0.00021 0.00009 0.00031 -0.12962 D46 -0.00009 0.00000 0.00001 0.00002 0.00003 -0.00006 D47 1.99184 0.00000 0.00003 -0.00005 -0.00003 1.99182 D48 -1.99195 0.00000 -0.00002 0.00005 0.00003 -1.99192 D49 2.12168 -0.00001 -0.00016 -0.00010 -0.00026 2.12142 D50 -2.16958 -0.00002 -0.00014 -0.00017 -0.00032 -2.16989 D51 0.12982 -0.00001 -0.00018 -0.00007 -0.00026 0.12956 D52 -2.12193 0.00002 0.00016 0.00018 0.00034 -2.12160 D53 -0.13000 0.00001 0.00018 0.00010 0.00028 -0.12972 D54 2.16939 0.00002 0.00013 0.00021 0.00034 2.16973 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001598 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-5.994693D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.402 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3936 -DE/DX = -0.0002 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4189 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3936 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.4906 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.402 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1098 -DE/DX = 0.0 ! ! R14 R(10,16) 1.7797 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1098 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1098 -DE/DX = 0.0 ! ! R17 R(11,16) 1.7797 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1098 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.4466 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4693 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5547 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2077 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.3919 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1304 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.426 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4436 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1303 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4436 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4261 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.392 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.2076 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4693 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9761 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5546 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.6089 -DE/DX = -0.0001 ! ! A20 A(3,10,16) 105.2274 -DE/DX = 0.0001 ! ! A21 A(3,10,18) 111.6129 -DE/DX = -0.0001 ! ! A22 A(7,10,16) 112.2227 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.1325 -DE/DX = 0.0 ! ! A24 A(16,10,18) 112.2211 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.6107 -DE/DX = -0.0001 ! ! A26 A(4,11,16) 105.2273 -DE/DX = 0.0001 ! ! A27 A(4,11,19) 111.6122 -DE/DX = -0.0001 ! ! A28 A(14,11,16) 112.2197 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.1312 -DE/DX = 0.0 ! ! A30 A(16,11,19) 112.2244 -DE/DX = 0.0 ! ! A31 A(10,16,11) 98.658 -DE/DX = -0.0001 ! ! A32 A(10,16,15) 109.3544 -DE/DX = 0.0 ! ! A33 A(10,16,17) 109.3514 -DE/DX = 0.0 ! ! A34 A(11,16,15) 109.3547 -DE/DX = 0.0 ! ! A35 A(11,16,17) 109.3515 -DE/DX = 0.0 ! ! A36 A(15,16,17) 118.874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9995 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0004 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0019 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9979 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9979 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0024 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9953 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9969 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0053 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0035 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9965 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9945 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0056 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 58.0327 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.9992 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -58.0339 -DE/DX = 0.0001 ! ! D20 D(4,3,10,7) -121.9652 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 0.0013 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 121.9682 -DE/DX = 0.0001 ! ! D23 D(3,4,5,6) 0.0018 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.999 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9981 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0011 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -121.9571 -DE/DX = -0.0001 ! ! D28 D(3,4,11,16) 0.0068 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 121.9772 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 58.0429 -DE/DX = -0.0001 ! ! D31 D(5,4,11,16) -179.9933 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -58.0229 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0009 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9989 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.9984 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0019 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) 0.0024 -DE/DX = 0.0 ! ! D38 D(3,10,16,15) -114.1273 -DE/DX = 0.0 ! ! D39 D(3,10,16,17) 114.1275 -DE/DX = 0.0 ! ! D40 D(7,10,16,11) 121.5701 -DE/DX = 0.0 ! ! D41 D(7,10,16,15) 7.4405 -DE/DX = 0.0 ! ! D42 D(7,10,16,17) -124.3047 -DE/DX = 0.0 ! ! D43 D(18,10,16,11) -121.5693 -DE/DX = 0.0 ! ! D44 D(18,10,16,15) 124.301 -DE/DX = 0.0 ! ! D45 D(18,10,16,17) -7.4442 -DE/DX = 0.0 ! ! D46 D(4,11,16,10) -0.0051 -DE/DX = 0.0 ! ! D47 D(4,11,16,15) 114.1242 -DE/DX = 0.0 ! ! D48 D(4,11,16,17) -114.1302 -DE/DX = 0.0 ! ! D49 D(14,11,16,10) 121.563 -DE/DX = 0.0 ! ! D50 D(14,11,16,15) -124.3076 -DE/DX = 0.0 ! ! D51 D(14,11,16,17) 7.438 -DE/DX = 0.0 ! ! D52 D(19,11,16,10) -121.5778 -DE/DX = 0.0 ! ! D53 D(19,11,16,15) -7.4485 -DE/DX = 0.0 ! ! D54 D(19,11,16,17) 124.2971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113306 0.698153 0.000024 2 6 0 -1.904870 1.409048 0.000100 3 6 0 -0.699593 0.709466 0.000048 4 6 0 -0.699641 -0.709446 -0.000134 5 6 0 -1.904967 -1.408946 -0.000188 6 6 0 -3.113354 -0.697968 -0.000099 7 1 0 0.780814 2.018564 0.875682 8 1 0 -4.056978 1.242498 0.000057 9 1 0 -1.909803 2.497447 0.000188 10 6 0 0.646459 1.349818 0.000219 11 6 0 0.646364 -1.349888 -0.000257 12 1 0 -1.909975 -2.497344 -0.000311 13 1 0 -4.057062 -1.242250 -0.000123 14 1 0 0.780791 -2.018537 -0.875781 15 8 0 2.541768 -0.000308 1.245683 16 16 0 1.806280 -0.000069 0.000083 17 8 0 2.541891 0.000128 -1.245480 18 1 0 0.780981 2.018840 -0.874992 19 1 0 0.780739 -2.019042 0.874880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402030 0.000000 3 C 2.413739 1.393595 0.000000 4 C 2.794121 2.437334 1.418912 0.000000 5 C 2.428981 2.817995 2.437333 1.393596 0.000000 6 C 1.396121 2.428981 2.794120 2.413740 1.402030 7 H 4.204097 2.889819 2.161500 3.225034 4.441666 8 H 1.089417 2.158542 3.399434 3.883529 3.414866 9 H 2.164689 1.088410 2.159047 3.427632 3.906397 10 C 3.815823 2.552017 1.490607 2.460195 3.757733 11 C 4.281307 3.757729 2.460191 1.490602 2.552015 12 H 3.414558 3.906396 3.427631 2.159048 1.088409 13 H 2.157739 3.414866 3.883528 3.399435 2.158542 14 H 4.828191 4.441653 3.224998 2.161516 2.889906 15 O 5.832613 4.828080 3.544265 3.544245 4.828034 16 S 4.968887 3.969666 2.604389 2.604392 3.969671 17 O 5.832647 4.828065 3.544251 3.544278 4.828124 18 H 4.204205 2.889884 2.161540 3.225083 4.441769 19 H 4.828261 4.441794 3.225131 2.161530 2.889805 6 7 8 9 10 6 C 0.000000 7 H 4.828155 0.000000 8 H 2.157739 4.977271 0.000000 9 H 3.414559 2.869711 2.487018 0.000000 10 C 4.281311 1.109823 4.704661 2.802058 0.000000 11 C 3.815820 3.483076 5.370465 4.619088 2.699706 12 H 2.164688 5.329272 4.312313 4.994791 4.619093 13 H 1.089416 5.899575 2.484748 4.312314 5.370468 14 H 4.204174 4.400660 5.899614 5.329233 3.482993 15 O 5.832590 2.704386 6.829319 5.254191 2.639359 16 S 4.968889 2.427578 5.993477 4.477372 1.779714 17 O 5.832675 3.416841 6.829342 5.254128 2.639335 18 H 4.828284 1.750674 4.977375 2.869725 1.109811 19 H 4.204138 4.037606 5.899700 5.329425 3.483143 11 12 13 14 15 11 C 0.000000 12 H 2.802058 0.000000 13 H 4.704658 2.487015 0.000000 14 H 1.109821 2.869830 4.977371 0.000000 15 O 2.639373 5.254114 6.829276 3.416855 0.000000 16 S 1.779723 4.477380 5.993479 2.427546 1.446535 17 O 2.639345 5.254229 6.829392 2.704285 2.491163 18 H 3.483046 5.329374 5.899725 4.037377 3.416810 19 H 1.109815 2.869612 4.977284 1.750661 2.704442 16 17 18 19 16 S 0.000000 17 O 1.446565 0.000000 18 H 2.427548 2.704304 0.000000 19 H 2.427603 3.416815 4.400743 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 3.112212 -0.698064 0.000014 2 6 0 1.903799 -1.408998 0.000090 3 6 0 0.698500 -0.709454 0.000038 4 6 0 0.698503 0.709458 -0.000144 5 6 0 1.903806 1.408996 -0.000198 6 6 0 3.112216 0.698056 -0.000109 7 1 0 -0.781866 -2.018600 0.875673 8 1 0 4.055902 -1.242380 0.000048 9 1 0 1.908767 -2.497397 0.000178 10 6 0 -0.647532 -1.349850 0.000210 11 6 0 -0.647523 1.349856 -0.000267 12 1 0 1.908780 2.497394 -0.000320 13 1 0 4.055907 1.242368 -0.000132 14 1 0 -0.781971 2.018501 -0.875790 15 8 0 -2.542884 0.000216 1.245674 16 16 0 -1.807396 0.000001 0.000074 17 8 0 -2.543007 -0.000220 -1.245489 18 1 0 -0.782032 -2.018876 -0.875001 19 1 0 -0.781919 2.019006 0.874871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271019 0.6758491 0.5999901 ********************************************************************** 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 -- -1.17792 -1.11931 -1.04469 -1.03174 -0.99811 Alpha occ. eigenvalues -- -0.91470 -0.89277 -0.79314 -0.76059 -0.72273 Alpha occ. eigenvalues -- -0.64538 -0.59844 -0.59579 -0.59534 -0.55555 Alpha occ. eigenvalues -- -0.54864 -0.53903 -0.53415 -0.52354 -0.52255 Alpha occ. eigenvalues -- -0.48038 -0.47611 -0.45931 -0.43301 -0.42817 Alpha occ. eigenvalues -- -0.42114 -0.40650 -0.37286 -0.36103 Alpha virt. eigenvalues -- -0.00758 -0.00748 0.02399 0.07690 0.09666 Alpha virt. eigenvalues -- 0.10704 0.12242 0.13354 0.13865 0.14562 Alpha virt. eigenvalues -- 0.15937 0.16277 0.16472 0.16967 0.17225 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21150 0.21494 0.32206 0.32716 Alpha virt. eigenvalues -- 0.32945 0.34520 0.36190 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11931 -1.04469 -1.03174 -0.99811 1 1 C 1S 0.03569 0.31615 0.00022 0.35812 0.15517 2 1PX -0.02234 -0.11107 -0.00003 -0.02777 -0.07842 3 1PY 0.00804 0.06027 0.00004 0.07505 -0.11351 4 1PZ 0.00000 0.00000 0.00056 -0.00001 0.00001 5 2 C 1S 0.06675 0.33438 0.00010 0.13769 0.38409 6 1PX -0.03214 -0.01592 0.00008 0.14982 -0.05654 7 1PY 0.02939 0.13000 0.00004 0.04884 0.00717 8 1PZ 0.00000 -0.00001 0.00266 -0.00001 0.00000 9 3 C 1S 0.19736 0.37289 -0.00011 -0.23082 0.28927 10 1PX -0.06152 0.09870 0.00012 0.17680 0.02736 11 1PY 0.04085 0.06820 -0.00002 -0.04614 -0.20376 12 1PZ 0.00000 -0.00001 0.01281 -0.00001 0.00003 13 4 C 1S 0.19736 0.37289 -0.00011 -0.23082 -0.28927 14 1PX -0.06152 0.09870 0.00012 0.17680 -0.02736 15 1PY -0.04085 -0.06820 0.00002 0.04614 -0.20376 16 1PZ 0.00001 0.00001 0.01281 -0.00001 0.00003 17 5 C 1S 0.06675 0.33438 0.00010 0.13769 -0.38409 18 1PX -0.03214 -0.01592 0.00008 0.14982 0.05654 19 1PY -0.02939 -0.13000 -0.00004 -0.04884 0.00717 20 1PZ 0.00000 0.00001 0.00266 0.00000 0.00000 21 6 C 1S 0.03569 0.31615 0.00022 0.35812 -0.15517 22 1PX -0.02234 -0.11107 -0.00003 -0.02777 0.07842 23 1PY -0.00804 -0.06027 -0.00004 -0.07505 -0.11351 24 1PZ 0.00000 0.00000 0.00056 0.00001 0.00001 25 7 H 1S 0.08554 0.02934 0.02102 -0.09917 0.13854 26 8 H 1S 0.00703 0.08885 0.00008 0.13345 0.06556 27 9 H 1S 0.01992 0.09572 0.00003 0.03827 0.17247 28 10 C 1S 0.24861 0.08733 -0.00018 -0.28030 0.30514 29 1PX -0.03785 0.09855 -0.00002 -0.07434 0.07709 30 1PY 0.10564 0.02280 -0.00004 -0.06475 -0.02088 31 1PZ -0.00001 -0.00001 0.05006 -0.00002 0.00000 32 11 C 1S 0.24861 0.08734 -0.00019 -0.28030 -0.30514 33 1PX -0.03784 0.09855 -0.00002 -0.07434 -0.07709 34 1PY -0.10564 -0.02280 0.00006 0.06475 -0.02088 35 1PZ 0.00003 0.00000 0.05005 -0.00004 0.00000 36 12 H 1S 0.01992 0.09572 0.00003 0.03827 -0.17247 37 13 H 1S 0.00703 0.08885 0.00008 0.13345 -0.06556 38 14 H 1S 0.08554 0.02934 -0.02115 -0.09915 -0.13853 39 15 O 1S 0.32657 -0.17538 0.58732 0.24974 0.00000 40 1PX 0.12036 -0.03555 0.13605 0.01072 0.00000 41 1PY -0.00004 0.00002 -0.00003 -0.00002 -0.02791 42 1PZ -0.20519 0.09351 -0.15675 -0.09960 0.00001 43 16 S 1S 0.62024 -0.17515 -0.00003 0.05221 0.00000 44 1PX -0.05315 0.13031 -0.00012 -0.25452 0.00000 45 1PY 0.00000 0.00000 0.00008 0.00000 -0.12065 46 1PZ 0.00004 -0.00004 0.45511 -0.00025 0.00002 47 1D 0 0.04019 -0.02980 0.00004 0.04993 0.00000 48 1D+1 -0.00001 0.00001 -0.09994 0.00006 0.00000 49 1D-1 0.00002 -0.00001 0.00000 0.00002 0.00000 50 1D+2 0.01765 -0.00610 0.00000 0.01160 0.00000 51 1D-2 0.00000 0.00000 -0.00002 0.00000 -0.01983 52 17 O 1S 0.32649 -0.17530 -0.58709 0.25043 0.00000 53 1PX 0.12035 -0.03554 -0.13607 0.01088 0.00000 54 1PY 0.00004 -0.00002 -0.00003 0.00002 -0.02791 55 1PZ 0.20515 -0.09348 -0.15667 0.09978 0.00000 56 18 H 1S 0.08554 0.02934 -0.02115 -0.09915 0.13853 57 19 H 1S 0.08553 0.02934 0.02101 -0.09917 -0.13854 6 7 8 9 10 O O O O O Eigenvalues -- -0.91470 -0.89277 -0.79314 -0.76059 -0.72273 1 1 C 1S -0.24119 0.32262 0.09301 0.28153 -0.06360 2 1PX 0.06921 0.14482 0.11931 0.05313 -0.14098 3 1PY 0.16975 0.12230 0.19285 -0.18917 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50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.25900 32 11 C 1S 0.00000 1.14660 33 1PX 0.00000 0.00000 1.15806 34 1PY 0.00000 0.00000 0.00000 1.23313 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.25900 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84248 37 13 H 1S 0.00000 0.84885 38 14 H 1S 0.00000 0.00000 0.77292 39 15 O 1S 0.00000 0.00000 0.00000 1.87850 40 1PX 0.00000 0.00000 0.00000 0.00000 1.72642 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1.83952 42 1PZ 0.00000 1.47965 43 16 S 1S 0.00000 0.00000 1.21594 44 1PX 0.00000 0.00000 0.00000 0.65781 45 1PY 0.00000 0.00000 0.00000 0.00000 0.67454 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 0.63886 47 1D 0 0.00000 0.12837 48 1D+1 0.00000 0.00000 0.09425 49 1D-1 0.00000 0.00000 0.00000 0.05866 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.01415 51 1D-2 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 1D-2 0.07359 52 17 O 1S 0.00000 1.87851 53 1PX 0.00000 0.00000 1.72640 54 1PY 0.00000 0.00000 0.00000 1.83954 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47968 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 0.77293 57 19 H 1S 0.00000 0.77293 Gross orbital populations: 1 1 1 C 1S 1.10576 2 1PX 1.03965 3 1PY 0.99560 4 1PZ 0.99622 5 2 C 1S 1.10635 6 1PX 0.97266 7 1PY 1.07359 8 1PZ 1.01686 9 3 C 1S 1.08289 10 1PX 0.92103 11 1PY 0.94867 12 1PZ 1.00454 13 4 C 1S 1.08289 14 1PX 0.92103 15 1PY 0.94867 16 1PZ 1.00453 17 5 C 1S 1.10635 18 1PX 0.97266 19 1PY 1.07359 20 1PZ 1.01686 21 6 C 1S 1.10576 22 1PX 1.03965 23 1PY 0.99560 24 1PZ 0.99622 25 7 H 1S 0.77293 26 8 H 1S 0.84885 27 9 H 1S 0.84248 28 10 C 1S 1.14660 29 1PX 1.15806 30 1PY 1.23314 31 1PZ 1.25900 32 11 C 1S 1.14660 33 1PX 1.15806 34 1PY 1.23313 35 1PZ 1.25900 36 12 H 1S 0.84248 37 13 H 1S 0.84885 38 14 H 1S 0.77292 39 15 O 1S 1.87850 40 1PX 1.72642 41 1PY 1.83952 42 1PZ 1.47965 43 16 S 1S 1.21594 44 1PX 0.65781 45 1PY 0.67454 46 1PZ 0.63886 47 1D 0 0.12837 48 1D+1 0.09425 49 1D-1 0.05866 50 1D+2 0.01415 51 1D-2 0.07359 52 17 O 1S 1.87851 53 1PX 1.72640 54 1PY 1.83954 55 1PZ 1.47968 56 18 H 1S 0.77293 57 19 H 1S 0.77293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137228 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169469 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957134 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957130 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169471 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137226 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.772926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842476 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.796795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.796795 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842476 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.848850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772924 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924098 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.556172 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924127 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772925 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772929 Mulliken charges: 1 1 C -0.137228 2 C -0.169469 3 C 0.042866 4 C 0.042870 5 C -0.169471 6 C -0.137226 7 H 0.227074 8 H 0.151151 9 H 0.157524 10 C -0.796795 11 C -0.796795 12 H 0.157524 13 H 0.151150 14 H 0.227076 15 O -0.924098 16 S 2.443828 17 O -0.924127 18 H 0.227075 19 H 0.227071 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013923 2 C -0.011945 3 C 0.042866 4 C 0.042870 5 C -0.011947 6 C 0.013924 10 C -0.342646 11 C -0.342648 15 O -0.924098 16 S 2.443828 17 O -0.924127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5811 Y= 0.0000 Z= 0.0000 Tot= 5.5811 N-N= 3.409489551136D+02 E-N=-6.097400199919D+02 KE=-3.445594667589D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177920 -1.007967 2 O -1.119308 -1.081464 3 O -1.044687 -0.846503 4 O -1.031744 -0.985909 5 O -0.998111 -1.003128 6 O -0.914704 -0.917640 7 O -0.892766 -0.861496 8 O -0.793143 -0.778441 9 O -0.760586 -0.732010 10 O -0.722732 -0.650882 11 O -0.645380 -0.624210 12 O -0.598444 -0.585416 13 O -0.595793 -0.562623 14 O -0.595345 -0.506905 15 O -0.555546 -0.499010 16 O -0.548637 -0.543640 17 O -0.539028 -0.473771 18 O -0.534145 -0.487043 19 O -0.523536 -0.436571 20 O -0.522553 -0.393907 21 O -0.480378 -0.458431 22 O -0.476112 -0.442091 23 O -0.459309 -0.434161 24 O -0.433006 -0.302704 25 O -0.428166 -0.264080 26 O -0.421143 -0.258109 27 O -0.406504 -0.303764 28 O -0.372864 -0.395686 29 O -0.361027 -0.390413 30 V -0.007583 -0.287280 31 V -0.007483 -0.285212 32 V 0.023987 -0.191625 33 V 0.076901 -0.243511 34 V 0.096658 -0.192117 35 V 0.107036 -0.157497 36 V 0.122421 -0.172514 37 V 0.133535 -0.123612 38 V 0.138646 -0.114810 39 V 0.145621 -0.223614 40 V 0.159375 -0.193626 41 V 0.162771 -0.176455 42 V 0.164715 -0.182758 43 V 0.169672 -0.270330 44 V 0.172249 -0.200650 45 V 0.177261 -0.212396 46 V 0.187919 -0.248146 47 V 0.197852 -0.259544 48 V 0.204113 -0.266068 49 V 0.206691 -0.257921 50 V 0.209453 -0.234440 51 V 0.211505 -0.228976 52 V 0.214943 -0.200716 53 V 0.322064 -0.117610 54 V 0.327165 -0.116756 55 V 0.329451 -0.111709 56 V 0.345200 -0.076470 57 V 0.361896 -0.039405 Total kinetic energy from orbitals=-3.445594667589D+01 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.1133058467,0.6981526297,0.000 0237834|C,-1.904870326,1.4090481554,0.0000996055|C,-0.6995934091,0.709 4655504,0.0000475566|C,-0.6996409646,-0.7094464894,-0.0001341321|C,-1. 9049667935,-1.408946399,-0.0001881164|C,-3.1133537692,-0.6979679676,-0 .0000993484|H,0.7808141154,2.0185640974,0.875682324|H,-4.0569778225,1. 2424982876,0.0000572185|H,-1.9098027316,2.4974470983,0.0001876398|C,0. 6464592615,1.34981842,0.0002191575|C,0.646364274,-1.3498879045,-0.0002 573846|H,-1.9099754462,-2.4973442059,-0.0003106839|H,-4.057062174,-1.2 422496848,-0.0001226287|H,0.780790687,-2.018537247,-0.875780563|O,2.54 17681281,-0.0003078712,1.2456832784|S,1.8062798355,-0.0000692694,0.000 0830677|O,2.5418906987,0.000127733,-1.2454795735|H,0.7809809228,2.0188 397159,-0.8749915611|H,0.7807385402,-2.0190417489,0.8748802201||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.1016445|RMSD=4.984e-009|RMSF=9.541e -005|Dipole=-2.1957856,0.0000579,0.0000017|PG=C01 [X(C8H8O2S1)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 17:24:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\Product\MIN(GS).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1133058467,0.6981526297,0.0000237834 C,0,-1.904870326,1.4090481554,0.0000996055 C,0,-0.6995934091,0.7094655504,0.0000475566 C,0,-0.6996409646,-0.7094464894,-0.0001341321 C,0,-1.9049667935,-1.408946399,-0.0001881164 C,0,-3.1133537692,-0.6979679676,-0.0000993484 H,0,0.7808141154,2.0185640974,0.875682324 H,0,-4.0569778225,1.2424982876,0.0000572185 H,0,-1.9098027316,2.4974470983,0.0001876398 C,0,0.6464592615,1.34981842,0.0002191575 C,0,0.646364274,-1.3498879045,-0.0002573846 H,0,-1.9099754462,-2.4973442059,-0.0003106839 H,0,-4.057062174,-1.2422496848,-0.0001226287 H,0,0.780790687,-2.018537247,-0.875780563 O,0,2.5417681281,-0.0003078712,1.2456832784 S,0,1.8062798355,-0.0000692694,0.0000830677 O,0,2.5418906987,0.000127733,-1.2454795735 H,0,0.7809809228,2.0188397159,-0.8749915611 H,0,0.7807385402,-2.0190417489,0.8748802201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.402 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3936 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3936 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.402 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1098 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.7797 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1098 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.7797 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1098 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4466 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4693 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5547 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.2077 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.3919 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1304 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.426 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4436 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1303 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4436 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4261 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4004 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.392 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.2076 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4693 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9761 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5546 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.6089 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 105.2274 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 111.6129 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 112.2227 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.1325 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 112.2211 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.6107 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 105.2273 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.6122 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 112.2197 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.1312 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 112.2244 calculate D2E/DX2 analytically ! ! A31 A(10,16,11) 98.658 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 109.3544 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 109.3514 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 109.3547 calculate D2E/DX2 analytically ! ! A35 A(11,16,17) 109.3515 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 118.874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9995 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9996 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0019 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9979 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9979 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0024 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0025 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9953 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9969 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0053 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0035 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9965 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9945 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0056 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 58.0327 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.9992 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -58.0339 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -121.9652 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 0.0013 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 121.9682 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0018 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.999 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.9981 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0011 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -121.9571 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 0.0068 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 121.9772 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 58.0429 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -179.9933 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -58.0229 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0009 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9989 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.9984 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0019 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) 0.0024 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,15) -114.1273 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,17) 114.1275 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,11) 121.5701 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,15) 7.4405 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,17) -124.3047 calculate D2E/DX2 analytically ! ! D43 D(18,10,16,11) -121.5693 calculate D2E/DX2 analytically ! ! D44 D(18,10,16,15) 124.301 calculate D2E/DX2 analytically ! ! D45 D(18,10,16,17) -7.4442 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,10) -0.0051 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,15) 114.1242 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,17) -114.1302 calculate D2E/DX2 analytically ! ! D49 D(14,11,16,10) 121.563 calculate D2E/DX2 analytically ! ! D50 D(14,11,16,15) -124.3076 calculate D2E/DX2 analytically ! ! D51 D(14,11,16,17) 7.438 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,10) -121.5778 calculate D2E/DX2 analytically ! ! D53 D(19,11,16,15) -7.4485 calculate D2E/DX2 analytically ! ! D54 D(19,11,16,17) 124.2971 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113306 0.698153 0.000024 2 6 0 -1.904870 1.409048 0.000100 3 6 0 -0.699593 0.709466 0.000048 4 6 0 -0.699641 -0.709446 -0.000134 5 6 0 -1.904967 -1.408946 -0.000188 6 6 0 -3.113354 -0.697968 -0.000099 7 1 0 0.780814 2.018564 0.875682 8 1 0 -4.056978 1.242498 0.000057 9 1 0 -1.909803 2.497447 0.000188 10 6 0 0.646459 1.349818 0.000219 11 6 0 0.646364 -1.349888 -0.000257 12 1 0 -1.909975 -2.497344 -0.000311 13 1 0 -4.057062 -1.242250 -0.000123 14 1 0 0.780791 -2.018537 -0.875781 15 8 0 2.541768 -0.000308 1.245683 16 16 0 1.806280 -0.000069 0.000083 17 8 0 2.541891 0.000128 -1.245480 18 1 0 0.780981 2.018840 -0.874992 19 1 0 0.780739 -2.019042 0.874880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402030 0.000000 3 C 2.413739 1.393595 0.000000 4 C 2.794121 2.437334 1.418912 0.000000 5 C 2.428981 2.817995 2.437333 1.393596 0.000000 6 C 1.396121 2.428981 2.794120 2.413740 1.402030 7 H 4.204097 2.889819 2.161500 3.225034 4.441666 8 H 1.089417 2.158542 3.399434 3.883529 3.414866 9 H 2.164689 1.088410 2.159047 3.427632 3.906397 10 C 3.815823 2.552017 1.490607 2.460195 3.757733 11 C 4.281307 3.757729 2.460191 1.490602 2.552015 12 H 3.414558 3.906396 3.427631 2.159048 1.088409 13 H 2.157739 3.414866 3.883528 3.399435 2.158542 14 H 4.828191 4.441653 3.224998 2.161516 2.889906 15 O 5.832613 4.828080 3.544265 3.544245 4.828034 16 S 4.968887 3.969666 2.604389 2.604392 3.969671 17 O 5.832647 4.828065 3.544251 3.544278 4.828124 18 H 4.204205 2.889884 2.161540 3.225083 4.441769 19 H 4.828261 4.441794 3.225131 2.161530 2.889805 6 7 8 9 10 6 C 0.000000 7 H 4.828155 0.000000 8 H 2.157739 4.977271 0.000000 9 H 3.414559 2.869711 2.487018 0.000000 10 C 4.281311 1.109823 4.704661 2.802058 0.000000 11 C 3.815820 3.483076 5.370465 4.619088 2.699706 12 H 2.164688 5.329272 4.312313 4.994791 4.619093 13 H 1.089416 5.899575 2.484748 4.312314 5.370468 14 H 4.204174 4.400660 5.899614 5.329233 3.482993 15 O 5.832590 2.704386 6.829319 5.254191 2.639359 16 S 4.968889 2.427578 5.993477 4.477372 1.779714 17 O 5.832675 3.416841 6.829342 5.254128 2.639335 18 H 4.828284 1.750674 4.977375 2.869725 1.109811 19 H 4.204138 4.037606 5.899700 5.329425 3.483143 11 12 13 14 15 11 C 0.000000 12 H 2.802058 0.000000 13 H 4.704658 2.487015 0.000000 14 H 1.109821 2.869830 4.977371 0.000000 15 O 2.639373 5.254114 6.829276 3.416855 0.000000 16 S 1.779723 4.477380 5.993479 2.427546 1.446535 17 O 2.639345 5.254229 6.829392 2.704285 2.491163 18 H 3.483046 5.329374 5.899725 4.037377 3.416810 19 H 1.109815 2.869612 4.977284 1.750661 2.704442 16 17 18 19 16 S 0.000000 17 O 1.446565 0.000000 18 H 2.427548 2.704304 0.000000 19 H 2.427603 3.416815 4.400743 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 3.112212 -0.698064 0.000014 2 6 0 1.903799 -1.408998 0.000090 3 6 0 0.698500 -0.709454 0.000038 4 6 0 0.698503 0.709458 -0.000144 5 6 0 1.903806 1.408996 -0.000198 6 6 0 3.112216 0.698056 -0.000109 7 1 0 -0.781866 -2.018600 0.875673 8 1 0 4.055902 -1.242380 0.000048 9 1 0 1.908767 -2.497397 0.000178 10 6 0 -0.647532 -1.349850 0.000210 11 6 0 -0.647523 1.349856 -0.000267 12 1 0 1.908780 2.497394 -0.000320 13 1 0 4.055907 1.242368 -0.000132 14 1 0 -0.781971 2.018501 -0.875790 15 8 0 -2.542884 0.000216 1.245674 16 16 0 -1.807396 0.000001 0.000074 17 8 0 -2.543007 -0.000220 -1.245489 18 1 0 -0.782032 -2.018876 -0.875001 19 1 0 -0.781919 2.019006 0.874871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5271019 0.6758491 0.5999901 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.881228881191 -1.319150406749 0.000027176001 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 3.597659509035 -2.662621030464 0.000170458907 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 1.319974094158 -1.340674081758 0.000072100860 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 1.319978514557 1.340681081621 -0.000271241136 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 3.597672107159 2.662616924407 -0.000373256536 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 5.881235367512 1.319135172074 -0.000205509362 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.477511857125 -3.814600965088 1.654782003672 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 7.664543254140 -2.347757793574 0.000090359206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.607045947755 -4.719396657795 0.000336819638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.223658250538 -2.550846692151 0.000396379612 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 -1.223641325679 2.550858903498 -0.000504154457 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 3.607071546046 4.719391003679 -0.000604875600 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 7.664553024473 2.347735386178 -0.000249502846 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 -1.477710697203 3.814414944020 -1.655003184747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -4.805354248006 0.000408106827 2.353982476411 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.415482787467 0.000001505723 0.000139207170 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 O17 Shell 17 SP 6 bf 52 - 55 -4.805585846717 -0.000415073194 -2.353633066063 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 -1.477827060847 -3.815121818519 -1.653512187154 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 -1.477612184358 3.815368317605 1.653266247000 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 340.9489551136 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: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Cheletropic\Product\MIN(GS).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) = -0.101644532385 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9971 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=2.39D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.59 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 -- -1.17792 -1.11931 -1.04469 -1.03174 -0.99811 Alpha occ. eigenvalues -- -0.91470 -0.89277 -0.79314 -0.76059 -0.72273 Alpha occ. eigenvalues -- -0.64538 -0.59844 -0.59579 -0.59534 -0.55555 Alpha occ. eigenvalues -- -0.54864 -0.53903 -0.53415 -0.52354 -0.52255 Alpha occ. eigenvalues -- -0.48038 -0.47611 -0.45931 -0.43301 -0.42817 Alpha occ. eigenvalues -- -0.42114 -0.40650 -0.37286 -0.36103 Alpha virt. eigenvalues -- -0.00758 -0.00748 0.02399 0.07690 0.09666 Alpha virt. eigenvalues -- 0.10704 0.12242 0.13354 0.13865 0.14562 Alpha virt. eigenvalues -- 0.15937 0.16277 0.16472 0.16967 0.17225 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21150 0.21494 0.32206 0.32716 Alpha virt. eigenvalues -- 0.32945 0.34520 0.36190 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11931 -1.04469 -1.03174 -0.99811 1 1 C 1S 0.03569 0.31615 0.00022 0.35812 0.15517 2 1PX -0.02234 -0.11107 -0.00003 -0.02777 -0.07842 3 1PY 0.00804 0.06027 0.00004 0.07505 -0.11351 4 1PZ 0.00000 0.00000 0.00056 -0.00001 0.00001 5 2 C 1S 0.06675 0.33438 0.00010 0.13769 0.38409 6 1PX -0.03214 -0.01592 0.00008 0.14982 -0.05654 7 1PY 0.02939 0.13000 0.00004 0.04884 0.00717 8 1PZ 0.00000 -0.00001 0.00266 -0.00001 0.00000 9 3 C 1S 0.19736 0.37289 -0.00011 -0.23082 0.28927 10 1PX -0.06152 0.09870 0.00012 0.17680 0.02736 11 1PY 0.04085 0.06820 -0.00002 -0.04614 -0.20376 12 1PZ 0.00000 -0.00001 0.01281 -0.00001 0.00003 13 4 C 1S 0.19736 0.37289 -0.00011 -0.23082 -0.28927 14 1PX -0.06152 0.09870 0.00012 0.17680 -0.02736 15 1PY -0.04085 -0.06820 0.00002 0.04614 -0.20376 16 1PZ 0.00001 0.00001 0.01281 -0.00001 0.00003 17 5 C 1S 0.06675 0.33438 0.00010 0.13769 -0.38409 18 1PX -0.03214 -0.01592 0.00008 0.14982 0.05654 19 1PY -0.02939 -0.13000 -0.00004 -0.04884 0.00717 20 1PZ 0.00000 0.00001 0.00266 0.00000 0.00000 21 6 C 1S 0.03569 0.31615 0.00022 0.35812 -0.15517 22 1PX -0.02234 -0.11107 -0.00003 -0.02777 0.07842 23 1PY -0.00804 -0.06027 -0.00004 -0.07505 -0.11351 24 1PZ 0.00000 0.00000 0.00056 0.00001 0.00001 25 7 H 1S 0.08554 0.02934 0.02102 -0.09917 0.13854 26 8 H 1S 0.00703 0.08885 0.00008 0.13345 0.06556 27 9 H 1S 0.01992 0.09572 0.00003 0.03827 0.17247 28 10 C 1S 0.24861 0.08733 -0.00018 -0.28030 0.30514 29 1PX -0.03785 0.09855 -0.00002 -0.07434 0.07709 30 1PY 0.10564 0.02280 -0.00004 -0.06475 -0.02088 31 1PZ -0.00001 -0.00001 0.05006 -0.00002 0.00000 32 11 C 1S 0.24861 0.08734 -0.00019 -0.28030 -0.30514 33 1PX -0.03784 0.09855 -0.00002 -0.07434 -0.07709 34 1PY -0.10564 -0.02280 0.00006 0.06475 -0.02088 35 1PZ 0.00003 0.00000 0.05005 -0.00004 0.00000 36 12 H 1S 0.01992 0.09572 0.00003 0.03827 -0.17247 37 13 H 1S 0.00703 0.08885 0.00008 0.13345 -0.06556 38 14 H 1S 0.08554 0.02934 -0.02115 -0.09915 -0.13853 39 15 O 1S 0.32657 -0.17538 0.58732 0.24974 0.00000 40 1PX 0.12036 -0.03555 0.13605 0.01072 0.00000 41 1PY -0.00004 0.00002 -0.00003 -0.00002 -0.02791 42 1PZ -0.20519 0.09351 -0.15675 -0.09960 0.00001 43 16 S 1S 0.62024 -0.17515 -0.00003 0.05221 0.00000 44 1PX -0.05315 0.13031 -0.00012 -0.25452 0.00000 45 1PY 0.00000 0.00000 0.00008 0.00000 -0.12065 46 1PZ 0.00004 -0.00004 0.45511 -0.00025 0.00002 47 1D 0 0.04019 -0.02980 0.00004 0.04993 0.00000 48 1D+1 -0.00001 0.00001 -0.09994 0.00006 0.00000 49 1D-1 0.00002 -0.00001 0.00000 0.00002 0.00000 50 1D+2 0.01765 -0.00610 0.00000 0.01160 0.00000 51 1D-2 0.00000 0.00000 -0.00002 0.00000 -0.01983 52 17 O 1S 0.32649 -0.17530 -0.58709 0.25043 0.00000 53 1PX 0.12035 -0.03554 -0.13607 0.01088 0.00000 54 1PY 0.00004 -0.00002 -0.00003 0.00002 -0.02791 55 1PZ 0.20515 -0.09348 -0.15667 0.09978 0.00000 56 18 H 1S 0.08554 0.02934 -0.02115 -0.09915 0.13853 57 19 H 1S 0.08553 0.02934 0.02101 -0.09917 -0.13854 6 7 8 9 10 O O O O O Eigenvalues -- -0.91470 -0.89277 -0.79314 -0.76059 -0.72273 1 1 C 1S -0.24119 0.32262 0.09301 0.28153 -0.06360 2 1PX 0.06921 0.14482 0.11931 0.05313 -0.14098 3 1PY 0.16975 0.12230 0.19285 -0.18917 -0.07421 4 1PZ -0.00002 -0.00001 -0.00002 0.00002 0.00001 5 2 C 1S -0.29554 -0.16051 -0.30748 -0.07748 0.08770 6 1PX -0.13208 0.17533 -0.02042 0.32334 0.06179 7 1PY -0.00997 -0.02239 0.18911 -0.00571 0.02923 8 1PZ 0.00001 0.00000 -0.00002 0.00000 -0.00001 9 3 C 1S 0.05272 -0.22514 0.20001 -0.24570 -0.06335 10 1PX -0.17176 -0.19141 -0.07541 -0.09788 0.11074 11 1PY -0.03525 -0.05706 0.31925 0.15762 0.09854 12 1PZ 0.00002 0.00002 -0.00004 -0.00001 -0.00002 13 4 C 1S -0.05273 -0.22514 0.20001 0.24570 -0.06335 14 1PX 0.17175 -0.19142 -0.07541 0.09788 0.11074 15 1PY -0.03525 0.05706 -0.31925 0.15762 -0.09854 16 1PZ 0.00001 -0.00001 0.00004 -0.00001 0.00002 17 5 C 1S 0.29554 -0.16052 -0.30748 0.07749 0.08770 18 1PX 0.13209 0.17533 -0.02042 -0.32333 0.06179 19 1PY -0.00997 0.02239 -0.18911 -0.00571 -0.02923 20 1PZ 0.00000 0.00000 0.00002 0.00000 0.00001 21 6 C 1S 0.24120 0.32261 0.09301 -0.28153 -0.06360 22 1PX -0.06920 0.14482 0.11931 -0.05314 -0.14098 23 1PY 0.16974 -0.12231 -0.19285 -0.18916 0.07421 24 1PZ -0.00002 0.00001 0.00002 0.00002 -0.00001 25 7 H 1S 0.17971 0.10685 -0.13427 0.11080 -0.13509 26 8 H 1S -0.12166 0.18158 0.04493 0.21178 -0.08175 27 9 H 1S -0.12756 -0.05755 -0.25065 -0.02992 0.02032 28 10 C 1S 0.38429 0.24473 -0.16185 0.17539 -0.14994 29 1PX -0.02052 -0.09935 0.06429 -0.21014 -0.18794 30 1PY -0.02806 0.01689 0.16489 -0.04849 0.22156 31 1PZ 0.00001 0.00000 -0.00003 0.00002 -0.00002 32 11 C 1S -0.38428 0.24475 -0.16185 -0.17539 -0.14993 33 1PX 0.02051 -0.09935 0.06429 0.21014 -0.18794 34 1PY -0.02806 -0.01688 -0.16489 -0.04849 -0.22156 35 1PZ 0.00001 0.00000 0.00003 0.00002 0.00006 36 12 H 1S 0.12756 -0.05755 -0.25065 0.02992 0.02032 37 13 H 1S 0.12167 0.18157 0.04493 -0.21178 -0.08174 38 14 H 1S -0.17971 0.10686 -0.13427 -0.11081 -0.13508 39 15 O 1S -0.00001 -0.22336 0.05090 -0.00001 -0.38932 40 1PX 0.00000 0.03445 -0.00708 0.00000 0.13480 41 1PY -0.05631 0.00001 0.00000 -0.08294 -0.00003 42 1PZ 0.00001 0.03046 0.00385 0.00001 -0.16311 43 16 S 1S 0.00000 0.12758 -0.02466 0.00000 0.39219 44 1PX 0.00001 0.20985 -0.00842 0.00000 0.12869 45 1PY -0.20765 0.00000 0.00000 -0.21004 0.00000 46 1PZ 0.00004 0.00000 0.00000 0.00004 0.00000 47 1D 0 0.00000 -0.04122 0.00723 0.00000 -0.01802 48 1D+1 0.00001 -0.00001 0.00000 0.00001 0.00000 49 1D-1 0.00000 -0.00002 0.00001 0.00000 -0.00001 50 1D+2 0.00000 -0.02027 0.01689 0.00000 -0.00972 51 1D-2 -0.03248 0.00000 0.00000 -0.02233 0.00000 52 17 O 1S 0.00000 -0.22340 0.05091 0.00000 -0.38932 53 1PX 0.00000 0.03444 -0.00708 0.00000 0.13480 54 1PY -0.05631 0.00000 0.00000 -0.08294 0.00003 55 1PZ 0.00001 -0.03047 -0.00384 0.00002 0.16308 56 18 H 1S 0.17971 0.10686 -0.13428 0.11080 -0.13509 57 19 H 1S -0.17971 0.10686 -0.13429 -0.11080 -0.13509 11 12 13 14 15 O O O O O Eigenvalues -- -0.64538 -0.59844 -0.59579 -0.59534 -0.55555 1 1 C 1S -0.02046 0.19512 -0.00016 -0.00064 0.05027 2 1PX -0.23823 0.16063 0.00126 -0.31844 -0.12833 3 1PY 0.24110 -0.10129 0.00079 -0.15416 0.00241 4 1PZ -0.00002 0.00007 0.08109 0.00038 0.00000 5 2 C 1S -0.07110 -0.18959 0.00003 0.02930 0.02321 6 1PX -0.06020 0.00762 -0.00147 0.33091 -0.04574 7 1PY 0.29975 0.21584 -0.00044 0.06106 0.37283 8 1PZ -0.00003 0.00010 0.13998 0.00062 -0.00003 9 3 C 1S -0.06697 0.18967 0.00024 -0.09027 0.10905 10 1PX 0.20892 -0.16466 0.00077 -0.14160 0.15267 11 1PY -0.02662 -0.08524 -0.00071 0.17987 -0.01103 12 1PZ 0.00000 0.00026 0.27412 0.00121 0.00000 13 4 C 1S -0.06697 -0.18967 0.00056 -0.09027 -0.10904 14 1PX 0.20893 0.16466 0.00048 -0.14160 -0.15267 15 1PY 0.02662 -0.08524 0.00092 -0.17987 -0.01104 16 1PZ -0.00001 0.00025 0.27412 0.00124 -0.00002 17 5 C 1S -0.07110 0.18960 -0.00030 0.02929 -0.02321 18 1PX -0.06020 -0.00762 -0.00147 0.33091 0.04574 19 1PY -0.29975 0.21584 0.00009 -0.06106 0.37283 20 1PZ 0.00003 0.00009 0.13998 0.00064 -0.00005 21 6 C 1S -0.02046 -0.19512 0.00017 -0.00063 -0.05027 22 1PX -0.23823 -0.16063 0.00155 -0.31844 0.12834 23 1PY -0.24110 -0.10129 -0.00060 0.15416 0.00242 24 1PZ 0.00002 0.00007 0.08109 0.00034 0.00000 25 7 H 1S 0.14224 -0.04332 0.22796 -0.01134 -0.08955 26 8 H 1S -0.22352 0.22921 0.00040 -0.13612 -0.05352 27 9 H 1S -0.22665 -0.24509 0.00032 -0.02693 -0.25637 28 10 C 1S 0.09140 0.03126 -0.00029 0.05924 -0.02803 29 1PX -0.15544 0.31256 0.00012 -0.07528 -0.16510 30 1PY -0.23927 0.08045 -0.00054 0.12283 0.22375 31 1PZ 0.00004 0.00036 0.45644 0.00204 0.00001 32 11 C 1S 0.09140 -0.03126 -0.00023 0.05924 0.02802 33 1PX -0.15545 -0.31256 0.00060 -0.07527 0.16510 34 1PY 0.23928 0.08045 0.00058 -0.12283 0.22375 35 1PZ -0.00006 0.00037 0.45641 0.00202 -0.00006 36 12 H 1S -0.22665 0.24509 -0.00010 -0.02693 0.25637 37 13 H 1S -0.22352 -0.22921 0.00080 -0.13612 0.05352 38 14 H 1S 0.14225 0.04333 -0.22785 -0.01335 0.08955 39 15 O 1S -0.04978 -0.00015 -0.18885 0.21581 -0.00001 40 1PX -0.00503 0.00013 0.17030 -0.00374 0.00001 41 1PY -0.00001 0.16410 -0.00015 0.00004 -0.28699 42 1PZ -0.03607 -0.00010 -0.09045 0.28165 0.00005 43 16 S 1S 0.00389 0.00000 0.00043 -0.09682 0.00000 44 1PX -0.05859 0.00000 -0.00097 0.22279 0.00000 45 1PY 0.00000 0.22109 -0.00014 0.00000 -0.34336 46 1PZ 0.00000 0.00009 0.16709 0.00073 0.00007 47 1D 0 -0.00334 0.00000 0.00008 -0.01833 0.00000 48 1D+1 0.00000 0.00002 0.02436 0.00011 0.00000 49 1D-1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 50 1D+2 -0.02080 0.00000 0.00009 -0.01944 0.00000 51 1D-2 0.00000 -0.00584 0.00001 0.00000 -0.00289 52 17 O 1S -0.04979 0.00015 0.18694 0.21747 0.00001 53 1PX -0.00502 -0.00013 -0.17025 -0.00528 -0.00001 54 1PY 0.00001 0.16408 -0.00014 -0.00005 -0.28694 55 1PZ 0.03607 -0.00010 -0.08795 -0.28241 0.00004 56 18 H 1S 0.14226 -0.04372 -0.22778 -0.01339 -0.08957 57 19 H 1S 0.14226 0.04371 0.22786 -0.01137 0.08956 16 17 18 19 20 O O O O O Eigenvalues -- -0.54864 -0.53903 -0.53415 -0.52354 -0.52255 1 1 C 1S 0.00001 0.02249 -0.01819 0.04697 0.00001 2 1PX -0.00003 -0.05617 0.16796 -0.23320 -0.00011 3 1PY 0.00003 0.36922 -0.01431 0.09711 0.00005 4 1PZ -0.02316 -0.00003 -0.00001 -0.00006 0.13616 5 2 C 1S 0.00001 0.03622 -0.03187 -0.01236 0.00000 6 1PX -0.00001 -0.17945 -0.01616 0.17098 0.00008 7 1PY 0.00003 -0.05013 -0.28745 -0.01773 0.00001 8 1PZ -0.07004 0.00001 0.00002 -0.00006 0.15891 9 3 C 1S 0.00000 -0.06415 0.05001 -0.00448 -0.00001 10 1PX 0.00000 -0.03046 -0.20960 -0.29191 -0.00011 11 1PY -0.00004 -0.32022 -0.02284 -0.10439 -0.00001 12 1PZ -0.12892 0.00005 0.00000 -0.00006 0.19557 13 4 C 1S -0.00001 -0.06414 -0.05002 -0.00449 0.00000 14 1PX -0.00003 -0.03047 0.20962 -0.29189 -0.00011 15 1PY 0.00004 0.32022 -0.02283 0.10439 0.00007 16 1PZ 0.12894 -0.00006 0.00001 -0.00010 0.19557 17 5 C 1S 0.00000 0.03621 0.03188 -0.01236 -0.00001 18 1PX -0.00001 -0.17945 0.01613 0.17098 0.00005 19 1PY 0.00004 0.05015 -0.28745 0.01771 0.00003 20 1PZ 0.07006 -0.00002 0.00003 -0.00007 0.15891 21 6 C 1S 0.00000 0.02249 0.01819 0.04697 0.00002 22 1PX 0.00000 -0.05616 -0.16794 -0.23322 -0.00007 23 1PY -0.00003 -0.36922 -0.01433 -0.09711 -0.00002 24 1PZ 0.02317 0.00002 -0.00001 -0.00005 0.13616 25 7 H 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1PZ 0.63886 47 1D 0 0.12837 48 1D+1 0.09425 49 1D-1 0.05866 50 1D+2 0.01415 51 1D-2 0.07359 52 17 O 1S 1.87851 53 1PX 1.72640 54 1PY 1.83954 55 1PZ 1.47968 56 18 H 1S 0.77293 57 19 H 1S 0.77293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137228 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169469 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957134 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957130 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169471 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137226 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 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842476 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.848850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772924 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924098 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.556172 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924127 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772925 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772929 Mulliken charges: 1 1 C -0.137228 2 C -0.169469 3 C 0.042866 4 C 0.042870 5 C -0.169471 6 C -0.137226 7 H 0.227074 8 H 0.151151 9 H 0.157524 10 C -0.796795 11 C -0.796795 12 H 0.157524 13 H 0.151150 14 H 0.227076 15 O -0.924098 16 S 2.443828 17 O -0.924127 18 H 0.227075 19 H 0.227071 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013923 2 C -0.011945 3 C 0.042866 4 C 0.042870 5 C -0.011947 6 C 0.013924 10 C -0.342647 11 C -0.342648 15 O -0.924098 16 S 2.443828 17 O -0.924127 APT charges: 1 1 C -0.187357 2 C -0.189926 3 C 0.134886 4 C 0.134891 5 C -0.189930 6 C -0.187351 7 H 0.271770 8 H 0.190331 9 H 0.187806 10 C -1.151844 11 C -1.151844 12 H 0.187805 13 H 0.190331 14 H 0.271771 15 O -1.257423 16 S 3.460045 17 O -1.257429 18 H 0.271777 19 H 0.271775 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002974 2 C -0.002121 3 C 0.134886 4 C 0.134891 5 C -0.002125 6 C 0.002979 10 C -0.608297 11 C -0.608298 15 O -1.257423 16 S 3.460045 17 O -1.257429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5811 Y= 0.0000 Z= 0.0000 Tot= 5.5811 N-N= 3.409489551136D+02 E-N=-6.097400199806D+02 KE=-3.445594667917D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177920 -1.007967 2 O -1.119308 -1.081464 3 O -1.044687 -0.846503 4 O -1.031744 -0.985909 5 O -0.998111 -1.003128 6 O -0.914704 -0.917640 7 O -0.892766 -0.861496 8 O -0.793143 -0.778441 9 O -0.760586 -0.732010 10 O -0.722732 -0.650882 11 O -0.645380 -0.624210 12 O -0.598444 -0.585416 13 O -0.595793 -0.562623 14 O -0.595345 -0.506905 15 O -0.555546 -0.499010 16 O -0.548637 -0.543640 17 O -0.539028 -0.473771 18 O -0.534145 -0.487043 19 O -0.523536 -0.436571 20 O -0.522553 -0.393907 21 O -0.480378 -0.458431 22 O -0.476112 -0.442091 23 O -0.459309 -0.434161 24 O -0.433006 -0.302704 25 O -0.428166 -0.264080 26 O -0.421143 -0.258109 27 O -0.406504 -0.303764 28 O -0.372864 -0.395686 29 O -0.361027 -0.390413 30 V -0.007583 -0.287280 31 V -0.007483 -0.285212 32 V 0.023987 -0.191625 33 V 0.076901 -0.243511 34 V 0.096658 -0.192117 35 V 0.107036 -0.157497 36 V 0.122421 -0.172514 37 V 0.133535 -0.123612 38 V 0.138646 -0.114810 39 V 0.145621 -0.223614 40 V 0.159375 -0.193626 41 V 0.162771 -0.176455 42 V 0.164715 -0.182758 43 V 0.169672 -0.270330 44 V 0.172249 -0.200650 45 V 0.177261 -0.212396 46 V 0.187919 -0.248146 47 V 0.197852 -0.259544 48 V 0.204113 -0.266068 49 V 0.206691 -0.257921 50 V 0.209453 -0.234440 51 V 0.211505 -0.228976 52 V 0.214943 -0.200716 53 V 0.322064 -0.117610 54 V 0.327165 -0.116756 55 V 0.329451 -0.111709 56 V 0.345200 -0.076470 57 V 0.361896 -0.039405 Total kinetic energy from orbitals=-3.445594667917D+01 Exact polarizability: 112.866 0.000 89.464 0.000 -0.004 42.441 Approx polarizability: 83.528 0.000 79.064 0.000 -0.004 32.966 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 --- -0.1368 -0.0441 -0.0095 3.3366 3.5712 5.3100 Low frequencies --- 51.8826 128.1748 230.3294 Diagonal vibrational polarizability: 47.7935063 40.9864495 107.6078215 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 -- 51.8826 128.1748 230.3294 Red. masses -- 5.0421 3.8436 3.5013 Frc consts -- 0.0080 0.0372 0.1094 IR Inten -- 7.7497 0.0000 12.2021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 15 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 16 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 17 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 18 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 19 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4395 298.6982 299.3165 Red. masses -- 3.2576 10.8264 5.8752 Frc consts -- 0.1332 0.5691 0.3101 IR Inten -- 0.0000 13.1127 20.8799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 2 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 3 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 4 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 5 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 6 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 7 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 8 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 9 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 10 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 11 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 12 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.37 0.04 0.00 13 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 16 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.7960 404.2826 450.0514 Red. masses -- 2.6832 2.5575 6.7343 Frc consts -- 0.1668 0.2463 0.8036 IR Inten -- 7.9860 14.3210 151.1626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 -0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 -0.05 0.00 7 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 0.30 -0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.11 -0.11 -0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 -0.13 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.11 0.11 -0.15 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 -0.30 -0.17 0.00 15 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 0.23 0.00 16 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 -0.27 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.23 0.00 18 1 0.01 -0.30 0.36 0.13 0.12 -0.12 0.30 -0.17 0.00 19 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 -0.30 -0.17 0.00 10 11 12 A A A Frequencies -- 454.9233 495.8455 535.1661 Red. masses -- 2.3522 12.6044 6.0899 Frc consts -- 0.2868 1.8259 1.0276 IR Inten -- 0.0000 151.5122 0.4633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.25 0.00 0.00 -0.20 0.17 0.00 2 6 0.00 0.00 -0.09 0.13 0.16 0.00 -0.18 0.10 0.00 3 6 0.00 0.00 -0.13 -0.01 0.01 0.00 -0.22 -0.05 0.00 4 6 0.00 0.00 0.13 -0.01 -0.01 0.00 0.22 -0.05 0.00 5 6 0.00 0.00 0.09 0.13 -0.16 0.00 0.18 0.10 0.00 6 6 0.00 0.00 -0.19 0.25 0.00 0.00 0.20 0.17 0.00 7 1 0.10 0.13 0.13 -0.09 0.15 0.02 -0.27 -0.12 -0.01 8 1 0.00 0.00 0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 9 1 0.00 0.00 -0.20 0.14 0.15 0.00 -0.04 0.10 0.00 10 6 0.00 0.00 0.00 -0.12 0.12 0.00 -0.23 -0.11 0.00 11 6 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 0.00 12 1 0.00 0.00 0.20 0.14 -0.15 0.00 0.04 0.10 0.00 13 1 0.00 0.00 -0.56 0.19 0.09 0.00 0.28 0.00 0.00 14 1 0.10 -0.13 -0.13 -0.09 -0.15 -0.02 0.27 -0.12 -0.01 15 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 16 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 0.13 -0.09 0.15 -0.02 -0.27 -0.12 0.01 19 1 -0.10 0.13 -0.13 -0.09 -0.15 0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9924 796.5135 Red. masses -- 6.5177 2.5546 1.1839 Frc consts -- 1.3230 0.6126 0.4425 IR Inten -- 22.9020 0.0000 43.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 8 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 16 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 18 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 19 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.6173 824.5994 849.8735 Red. masses -- 4.5382 5.8552 6.3869 Frc consts -- 1.7011 2.3457 2.7180 IR Inten -- 38.4013 11.8420 198.6222 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 2 6 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.02 0.00 3 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 5 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.02 0.00 6 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 7 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 8 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 9 1 -0.03 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 10 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 11 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 12 1 -0.03 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 14 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 15 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 16 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 17 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 19 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.5768 885.0457 900.1194 Red. masses -- 1.4866 2.9392 1.8412 Frc consts -- 0.6699 1.3565 0.8789 IR Inten -- 0.0000 11.8994 61.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.06 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 8 1 0.00 0.00 0.18 -0.13 -0.11 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 11 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 -0.13 0.11 0.00 0.00 0.00 -0.29 14 1 0.06 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 16 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 -0.06 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 19 1 -0.06 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.1964 956.4558 983.6233 Red. masses -- 1.4437 1.4833 1.6451 Frc consts -- 0.7093 0.7995 0.9378 IR Inten -- 0.0000 1.9100 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 -0.16 0.21 0.09 -0.17 0.09 0.03 0.07 -0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 1 -0.16 -0.21 -0.09 0.17 0.09 0.03 0.07 0.02 0.00 15 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 16 16 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 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 0.09 0.17 -0.09 0.03 -0.07 0.02 0.00 19 1 0.16 0.21 -0.09 -0.17 -0.09 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.1525 1035.8458 1052.2013 Red. masses -- 15.5745 1.2142 1.1912 Frc consts -- 9.7002 0.7676 0.7770 IR Inten -- 437.2938 93.2104 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 3 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 4 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 5 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 6 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 8 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.04 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 10 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 11 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 12 1 0.04 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 13 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 1 -0.12 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 16 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.12 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 19 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1075.6154 1137.0694 1146.4478 Red. masses -- 3.4537 1.4868 1.5253 Frc consts -- 2.3542 1.1326 1.1812 IR Inten -- 77.5745 16.9126 7.7127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 2 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 3 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 4 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 5 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 6 6 -0.05 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 7 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 8 1 0.22 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 9 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 11 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.22 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 14 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 15 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 19 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.5154 1204.2463 1209.0662 Red. masses -- 6.3897 1.1315 1.1630 Frc consts -- 5.2911 0.9668 1.0017 IR Inten -- 627.4575 128.8572 31.2635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 7 1 -0.33 0.26 0.09 -0.18 0.34 0.26 -0.19 0.34 0.26 8 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.16 0.00 9 1 0.00 0.00 0.01 -0.24 0.01 0.00 -0.12 0.02 0.00 10 6 0.00 0.00 -0.07 0.04 -0.06 0.00 0.05 -0.06 0.00 11 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 0.05 0.06 0.00 12 1 0.00 0.00 0.01 0.24 0.01 0.00 -0.12 -0.02 0.00 13 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.16 0.00 14 1 0.33 0.26 0.09 0.19 0.34 0.26 -0.19 -0.34 -0.26 15 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 -0.19 0.34 -0.26 19 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 -0.19 -0.34 0.26 34 35 36 A A A Frequencies -- 1219.1130 1232.2765 1246.5005 Red. masses -- 1.1961 1.2260 1.3715 Frc consts -- 1.0474 1.0968 1.2556 IR Inten -- 57.1271 120.7847 287.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 2 6 -0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 3 6 -0.07 -0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 4 6 0.07 -0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 5 6 0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 6 6 -0.02 -0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 7 1 0.39 0.15 0.19 -0.14 -0.16 -0.17 -0.39 -0.09 -0.15 8 1 0.14 0.22 0.00 0.24 0.43 0.00 -0.21 -0.27 0.00 9 1 0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 10 6 -0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 11 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 12 1 -0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 13 1 -0.14 0.22 0.00 0.24 -0.43 0.00 -0.21 0.27 0.00 14 1 -0.39 0.15 0.19 -0.14 0.16 0.17 -0.39 0.09 0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 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 0.39 0.15 -0.19 -0.14 -0.16 0.17 -0.39 -0.09 0.15 19 1 -0.39 0.15 -0.19 -0.14 0.16 -0.17 -0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0240 1288.5323 1373.8798 Red. masses -- 1.9372 1.5768 3.9717 Frc consts -- 1.8006 1.5425 4.4170 IR Inten -- 52.0863 0.2394 58.3749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 2 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 3 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 4 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 5 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 6 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 8 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 11 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 14 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 15 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 16 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 19 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.6864 1519.4139 1641.4482 Red. masses -- 5.1573 5.5835 10.3634 Frc consts -- 6.8248 7.5947 16.4516 IR Inten -- 6.2730 78.3497 0.6559 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.17 0.00 0.06 -0.08 0.00 0.11 0.45 0.00 2 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.07 -0.21 0.00 3 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.00 4 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.00 5 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 0.00 6 6 -0.25 0.17 0.00 0.06 0.08 0.00 0.11 -0.45 0.00 7 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 -0.09 0.02 -0.02 8 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 9 1 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 0.00 10 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 11 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 12 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 0.00 13 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 -0.09 -0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.05 0.03 -0.01 -0.13 -0.02 0.02 -0.09 0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 -0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1659.4042 2658.2315 2659.5350 Red. masses -- 11.3518 1.0841 1.0854 Frc consts -- 18.4169 4.5135 4.5233 IR Inten -- 2.6231 0.0029 326.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.02 -0.03 -0.07 -0.32 0.37 0.07 0.32 -0.38 8 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 11 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 12 1 -0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 0.03 0.07 0.32 0.37 -0.07 -0.32 -0.38 19 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.2589 2745.6140 2747.2176 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6447 4.6775 4.7537 IR Inten -- 265.7009 24.1003 4.5335 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 -0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.07 8 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 10 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 11 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.07 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 49 50 51 A A A Frequencies -- 2753.8547 2758.3339 2767.5810 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8661 IR Inten -- 89.3723 331.5662 81.1830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 7 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 8 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 14 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 19 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 714.154512670.331623007.95177 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00011 Z -0.00002 -0.00011 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12128 0.03244 0.02879 Rotational constants (GHZ): 2.52710 0.67585 0.59999 Zero-point vibrational energy 357584.9 (Joules/Mol) 85.46485 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.65 184.41 331.39 379.03 429.76 (Kelvin) 430.65 467.31 581.67 647.52 654.53 713.41 769.98 844.48 917.93 1146.00 1147.59 1186.41 1222.78 1258.32 1273.38 1295.07 1313.88 1376.12 1415.21 1479.28 1490.35 1513.88 1547.57 1635.99 1649.48 1705.69 1732.64 1739.57 1754.03 1772.97 1793.43 1807.14 1853.91 1976.70 2156.27 2186.10 2361.67 2387.51 3824.60 3826.47 3942.62 3950.32 3952.63 3962.18 3968.62 3981.93 Zero-point correction= 0.136197 (Hartree/Particle) Thermal correction to Energy= 0.145228 Thermal correction to Enthalpy= 0.146173 Thermal correction to Gibbs Free Energy= 0.101645 Sum of electronic and zero-point Energies= 0.034552 Sum of electronic and thermal Energies= 0.043584 Sum of electronic and thermal Enthalpies= 0.044528 Sum of electronic and thermal Free Energies= 0.000001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.132 35.998 93.715 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.037 22.321 Vibration 1 0.596 1.977 4.744 Vibration 2 0.611 1.925 2.973 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.286 Vibration 8 0.769 1.461 0.947 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176389D-46 -46.753529 -107.653980 Total V=0 0.780845D+16 15.892565 36.593983 Vib (Bot) 0.240323D-60 -60.619204 -139.580876 Vib (Bot) 1 0.398370D+01 0.600287 1.382211 Vib (Bot) 2 0.159125D+01 0.201738 0.464519 Vib (Bot) 3 0.854993D+00 -0.068037 -0.156662 Vib (Bot) 4 0.736038D+00 -0.133100 -0.306474 Vib (Bot) 5 0.637151D+00 -0.195757 -0.450748 Vib (Bot) 6 0.635614D+00 -0.196806 -0.453163 Vib (Bot) 7 0.577103D+00 -0.238747 -0.549734 Vib (Bot) 8 0.439484D+00 -0.357056 -0.822153 Vib (Bot) 9 0.381024D+00 -0.419048 -0.964894 Vib (Bot) 10 0.375449D+00 -0.425449 -0.979634 Vib (Bot) 11 0.332681D+00 -0.477973 -1.100573 Vib (Bot) 12 0.297400D+00 -0.526659 -1.212678 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.106387D+03 2.026890 4.667087 Vib (V=0) 1 0.451496D+01 0.654654 1.507395 Vib (V=0) 2 0.216795D+01 0.336050 0.773784 Vib (V=0) 3 0.149046D+01 0.173321 0.399086 Vib (V=0) 4 0.138980D+01 0.142954 0.329163 Vib (V=0) 5 0.130991D+01 0.117243 0.269962 Vib (V=0) 6 0.130871D+01 0.116842 0.269039 Vib (V=0) 7 0.126358D+01 0.101601 0.233946 Vib (V=0) 8 0.116569D+01 0.066584 0.153315 Vib (V=0) 9 0.112863D+01 0.052553 0.121007 Vib (V=0) 10 0.112527D+01 0.051256 0.118022 Vib (V=0) 11 0.110056D+01 0.041615 0.095822 Vib (V=0) 12 0.108176D+01 0.034132 0.078591 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857355D+06 5.933161 13.661607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068406 -0.000161127 -0.000000634 2 6 0.000233826 -0.000060637 -0.000000701 3 6 -0.000127520 0.000197185 -0.000000217 4 6 -0.000129576 -0.000196618 0.000000593 5 6 0.000233979 0.000061260 -0.000001532 6 6 -0.000067912 0.000161149 0.000000620 7 1 -0.000066423 0.000060545 0.000010274 8 1 0.000001481 0.000005530 0.000000527 9 1 -0.000006736 0.000006560 0.000000994 10 6 0.000103002 -0.000260132 0.000006719 11 6 0.000108748 0.000259507 -0.000000171 12 1 -0.000006567 -0.000006911 0.000000282 13 1 0.000001260 -0.000005532 -0.000000666 14 1 -0.000069229 -0.000061726 -0.000012276 15 8 -0.000047681 -0.000000417 -0.000094473 16 16 0.000100803 -0.000001969 -0.000022967 17 8 -0.000056185 -0.000000724 0.000115252 18 1 -0.000069489 0.000062953 -0.000014957 19 1 -0.000067374 -0.000058895 0.000013333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260132 RMS 0.000095410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182318 RMS 0.000042406 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 --- 0.00103 0.00531 0.01154 0.01230 0.01312 Eigenvalues --- 0.01596 0.02133 0.02619 0.02737 0.02784 Eigenvalues --- 0.03020 0.03132 0.03168 0.03194 0.05142 Eigenvalues --- 0.05980 0.06197 0.06594 0.07694 0.07739 Eigenvalues --- 0.08939 0.09139 0.10737 0.10893 0.10960 Eigenvalues --- 0.10967 0.14916 0.15376 0.15467 0.16228 Eigenvalues --- 0.16736 0.21586 0.22412 0.24271 0.25038 Eigenvalues --- 0.25140 0.26294 0.26406 0.27468 0.28072 Eigenvalues --- 0.28308 0.28532 0.36945 0.39099 0.46324 Eigenvalues --- 0.46764 0.51695 0.52314 0.53670 0.54385 Eigenvalues --- 0.68737 Angle between quadratic step and forces= 41.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030239 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64945 0.00007 0.00000 0.00058 0.00058 2.65004 R2 2.63829 -0.00012 0.00000 -0.00062 -0.00062 2.63767 R3 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63351 -0.00018 0.00000 -0.00072 -0.00072 2.63280 R5 2.05680 0.00001 0.00000 0.00003 0.00003 2.05683 R6 2.68136 0.00001 0.00000 0.00052 0.00052 2.68187 R7 2.81684 -0.00007 0.00000 -0.00010 -0.00010 2.81674 R8 2.63352 -0.00018 0.00000 -0.00072 -0.00072 2.63280 R9 2.81683 -0.00007 0.00000 -0.00009 -0.00009 2.81674 R10 2.64945 0.00007 0.00000 0.00058 0.00058 2.65004 R11 2.05680 0.00001 0.00000 0.00003 0.00003 2.05683 R12 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09726 0.00004 0.00000 0.00021 0.00021 2.09747 R14 3.36317 -0.00002 0.00000 -0.00039 -0.00039 3.36278 R15 2.09724 0.00004 0.00000 0.00023 0.00023 2.09747 R16 2.09726 0.00004 0.00000 0.00021 0.00021 2.09747 R17 3.36319 -0.00003 0.00000 -0.00041 -0.00041 3.36278 R18 2.09725 0.00004 0.00000 0.00022 0.00022 2.09747 R19 2.73355 -0.00011 0.00000 -0.00018 -0.00018 2.73338 R20 2.73361 -0.00013 0.00000 -0.00023 -0.00023 2.73338 A1 2.10259 -0.00001 0.00000 -0.00002 -0.00002 2.10257 A2 2.08662 0.00000 0.00000 -0.00028 -0.00028 2.08634 A3 2.09398 0.00001 0.00000 0.00030 0.00030 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09802 -0.00001 0.00000 -0.00034 -0.00034 2.09768 A6 2.10124 0.00001 0.00000 0.00035 0.00035 2.10159 A7 2.09667 0.00002 0.00000 0.00002 0.00002 2.09669 A8 2.17164 0.00001 0.00000 0.00033 0.00033 2.17197 A9 2.01487 -0.00003 0.00000 -0.00035 -0.00035 2.01453 A10 2.09667 0.00002 0.00000 0.00002 0.00002 2.09669 A11 2.01487 -0.00003 0.00000 -0.00035 -0.00035 2.01452 A12 2.17165 0.00001 0.00000 0.00032 0.00032 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A14 2.10124 0.00001 0.00000 0.00035 0.00035 2.10159 A15 2.09802 -0.00001 0.00000 -0.00034 -0.00034 2.09768 A16 2.10259 -0.00001 0.00000 -0.00002 -0.00002 2.10257 A17 2.09398 0.00001 0.00000 0.00030 0.00030 2.09428 A18 2.08662 0.00000 0.00000 -0.00028 -0.00028 2.08634 A19 1.94794 -0.00006 0.00000 -0.00062 -0.00062 1.94732 A20 1.83657 0.00006 0.00000 0.00051 0.00051 1.83708 A21 1.94801 -0.00006 0.00000 -0.00069 -0.00069 1.94732 A22 1.95866 0.00004 0.00000 0.00074 0.00074 1.95940 A23 1.81745 -0.00002 0.00000 -0.00072 -0.00072 1.81673 A24 1.95863 0.00004 0.00000 0.00077 0.00077 1.95940 A25 1.94797 -0.00006 0.00000 -0.00066 -0.00066 1.94732 A26 1.83656 0.00006 0.00000 0.00051 0.00051 1.83708 A27 1.94800 -0.00006 0.00000 -0.00068 -0.00068 1.94732 A28 1.95860 0.00004 0.00000 0.00079 0.00079 1.95940 A29 1.81743 -0.00002 0.00000 -0.00070 -0.00070 1.81673 A30 1.95869 0.00004 0.00000 0.00071 0.00071 1.95940 A31 1.72191 -0.00006 0.00000 -0.00033 -0.00033 1.72158 A32 1.90859 0.00002 0.00000 0.00008 0.00008 1.90867 A33 1.90854 0.00002 0.00000 0.00013 0.00013 1.90867 A34 1.90860 0.00002 0.00000 0.00007 0.00007 1.90867 A35 1.90854 0.00002 0.00000 0.00013 0.00013 1.90867 A36 2.07474 -0.00002 0.00000 -0.00012 -0.00012 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D6 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D7 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D9 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D10 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D11 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D12 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D13 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D14 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D15 3.14150 0.00000 0.00000 0.00010 0.00010 3.14159 D16 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D17 1.01286 -0.00005 0.00000 -0.00086 -0.00086 1.01201 D18 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 -1.01288 0.00005 0.00000 0.00088 0.00088 -1.01201 D20 -2.12869 -0.00005 0.00000 -0.00089 -0.00089 -2.12959 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 2.12875 0.00005 0.00000 0.00084 0.00084 2.12959 D23 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -2.12855 -0.00005 0.00000 -0.00104 -0.00104 -2.12959 D28 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D29 2.12890 0.00005 0.00000 0.00068 0.00068 2.12959 D30 1.01304 -0.00005 0.00000 -0.00103 -0.00103 1.01201 D31 -3.14148 0.00000 0.00000 -0.00012 -0.00012 3.14159 D32 -1.01269 0.00005 0.00000 0.00069 0.00069 -1.01201 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D35 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D36 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D37 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D38 -1.99190 0.00000 0.00000 0.00000 0.00000 -1.99189 D39 1.99190 0.00000 0.00000 -0.00001 -0.00001 1.99189 D40 2.12180 -0.00001 0.00000 -0.00005 -0.00005 2.12175 D41 0.12986 -0.00001 0.00000 -0.00001 -0.00001 0.12985 D42 -2.16953 -0.00002 0.00000 -0.00002 -0.00002 -2.16954 D43 -2.12179 0.00001 0.00000 0.00004 0.00004 -2.12175 D44 2.16946 0.00002 0.00000 0.00008 0.00008 2.16954 D45 -0.12993 0.00001 0.00000 0.00007 0.00007 -0.12985 D46 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D47 1.99184 0.00000 0.00000 0.00005 0.00005 1.99189 D48 -1.99195 0.00000 0.00000 0.00005 0.00005 -1.99189 D49 2.12168 -0.00001 0.00000 0.00007 0.00007 2.12175 D50 -2.16958 -0.00002 0.00000 0.00003 0.00003 -2.16954 D51 0.12982 -0.00001 0.00000 0.00004 0.00004 0.12985 D52 -2.12193 0.00002 0.00000 0.00019 0.00019 -2.12175 D53 -0.13000 0.00001 0.00000 0.00015 0.00015 -0.12985 D54 2.16939 0.00002 0.00000 0.00015 0.00015 2.16954 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-6.695698D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.402 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3961 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3936 -DE/DX = -0.0002 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4189 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3936 -DE/DX = -0.0002 ! ! R9 R(4,11) 1.4906 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.402 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1098 -DE/DX = 0.0 ! ! R14 R(10,16) 1.7797 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1098 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1098 -DE/DX = 0.0 ! ! R17 R(11,16) 1.7797 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1098 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.4466 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4693 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5547 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.2077 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.3919 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1304 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.426 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4436 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1303 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4436 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4261 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.392 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.2076 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4693 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9761 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5546 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.6089 -DE/DX = -0.0001 ! ! A20 A(3,10,16) 105.2274 -DE/DX = 0.0001 ! ! A21 A(3,10,18) 111.6129 -DE/DX = -0.0001 ! ! A22 A(7,10,16) 112.2227 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.1325 -DE/DX = 0.0 ! ! A24 A(16,10,18) 112.2211 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.6107 -DE/DX = -0.0001 ! ! A26 A(4,11,16) 105.2273 -DE/DX = 0.0001 ! ! A27 A(4,11,19) 111.6122 -DE/DX = -0.0001 ! ! A28 A(14,11,16) 112.2197 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.1312 -DE/DX = 0.0 ! ! A30 A(16,11,19) 112.2244 -DE/DX = 0.0 ! ! A31 A(10,16,11) 98.658 -DE/DX = -0.0001 ! ! A32 A(10,16,15) 109.3544 -DE/DX = 0.0 ! ! A33 A(10,16,17) 109.3514 -DE/DX = 0.0 ! ! A34 A(11,16,15) 109.3547 -DE/DX = 0.0 ! ! A35 A(11,16,17) 109.3515 -DE/DX = 0.0 ! ! A36 A(15,16,17) 118.874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0005 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0004 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0019 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9979 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0021 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0024 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0047 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0031 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0053 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0035 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9965 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9945 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0056 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 58.0327 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -180.0008 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -58.0339 -DE/DX = 0.0001 ! ! D20 D(4,3,10,7) -121.9652 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 0.0013 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 121.9682 -DE/DX = 0.0001 ! ! D23 D(3,4,5,6) 0.0018 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.001 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.9981 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0011 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -121.9571 -DE/DX = -0.0001 ! ! D28 D(3,4,11,16) 0.0068 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 121.9772 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 58.0429 -DE/DX = -0.0001 ! ! D31 D(5,4,11,16) 180.0067 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -58.0229 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0009 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 180.0011 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.9984 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0019 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) 0.0024 -DE/DX = 0.0 ! ! D38 D(3,10,16,15) -114.1273 -DE/DX = 0.0 ! ! D39 D(3,10,16,17) 114.1275 -DE/DX = 0.0 ! ! D40 D(7,10,16,11) 121.5701 -DE/DX = 0.0 ! ! D41 D(7,10,16,15) 7.4405 -DE/DX = 0.0 ! ! D42 D(7,10,16,17) -124.3047 -DE/DX = 0.0 ! ! D43 D(18,10,16,11) -121.5693 -DE/DX = 0.0 ! ! D44 D(18,10,16,15) 124.301 -DE/DX = 0.0 ! ! D45 D(18,10,16,17) -7.4442 -DE/DX = 0.0 ! ! D46 D(4,11,16,10) -0.0051 -DE/DX = 0.0 ! ! D47 D(4,11,16,15) 114.1242 -DE/DX = 0.0 ! ! D48 D(4,11,16,17) -114.1302 -DE/DX = 0.0 ! ! D49 D(14,11,16,10) 121.563 -DE/DX = 0.0 ! ! D50 D(14,11,16,15) -124.3076 -DE/DX = 0.0 ! ! D51 D(14,11,16,17) 7.438 -DE/DX = 0.0 ! ! D52 D(19,11,16,10) -121.5778 -DE/DX = 0.0 ! ! D53 D(19,11,16,15) -7.4485 -DE/DX = 0.0 ! ! 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0148,-0.00000553,-0.00000053,0.00000674,-0.00000656,-0.00000099,-0.000 10300,0.00026013,-0.00000672,-0.00010875,-0.00025951,0.00000017,0.0000 0657,0.00000691,-0.00000028,-0.00000126,0.00000553,0.00000067,0.000069 23,0.00006173,0.00001228,0.00004768,0.00000042,0.00009447,-0.00010080, 0.00000197,0.00002297,0.00005618,0.00000072,-0.00011525,0.00006949,-0. 00006295,0.00001496,0.00006737,0.00005889,-0.00001333|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 17:24:06 2018.