Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8984. 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\A lternative\Exo\Product\MIN(PROD-PM6).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 0.35123 0.98524 1.70472 C 0.45784 -0.40233 1.16424 C -0.8535 -0.8206 0.54342 C -1.37513 0.19104 -0.40932 C -0.45733 1.40527 -0.52762 C -0.13641 1.91097 0.86334 H -2.37511 -2.30309 0.37842 H 0.65935 1.17001 2.72641 H 0.8459 -1.13838 1.89056 C -1.44672 -1.98227 0.829 C -2.50756 0.08955 -1.1058 H -0.81655 2.18227 -1.23178 H -0.28793 2.95578 1.08855 H -2.85174 0.84333 -1.8001 O 0.79087 0.97637 -1.11373 S 1.62917 -0.26039 -0.29829 O 1.55634 -1.51837 -1.02741 H -1.04161 -2.70623 1.52032 H -3.17123 -0.76272 -1.04251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.083 estimate D2E/DX2 ! ! R4 R(2,3) 1.51 estimate D2E/DX2 ! ! R5 R(2,9) 1.1045 estimate D2E/DX2 ! ! R6 R(2,16) 1.8791 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3353 estimate D2E/DX2 ! ! R9 R(4,5) 1.5267 estimate D2E/DX2 ! ! R10 R(4,11) 1.3333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5144 estimate D2E/DX2 ! ! R12 R(5,12) 1.1084 estimate D2E/DX2 ! ! R13 R(5,15) 1.4441 estimate D2E/DX2 ! ! R14 R(6,13) 1.0795 estimate D2E/DX2 ! ! R15 R(7,10) 1.0807 estimate D2E/DX2 ! ! R16 R(10,18) 1.0799 estimate D2E/DX2 ! ! R17 R(11,14) 1.0811 estimate D2E/DX2 ! ! R18 R(11,19) 1.082 estimate D2E/DX2 ! ! R19 R(15,16) 1.7021 estimate D2E/DX2 ! ! R20 R(16,17) 1.4558 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.0973 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.671 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2305 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.1388 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.9791 estimate D2E/DX2 ! ! A6 A(1,2,16) 104.837 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.0105 estimate D2E/DX2 ! ! A8 A(3,2,16) 104.0204 estimate D2E/DX2 ! ! A9 A(9,2,16) 110.0687 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3527 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.6085 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.0356 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3664 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.5828 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.0505 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7724 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.3259 estimate D2E/DX2 ! ! A18 A(4,5,15) 108.352 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.7135 estimate D2E/DX2 ! ! A20 A(6,5,15) 106.7858 estimate D2E/DX2 ! ! A21 A(12,5,15) 103.3246 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.9795 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.9852 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.0169 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.42 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.6072 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.965 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.5595 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.3899 estimate D2E/DX2 ! ! A30 A(14,11,19) 113.0468 estimate D2E/DX2 ! ! A31 A(5,15,16) 116.5538 estimate D2E/DX2 ! ! A32 A(2,16,15) 96.9354 estimate D2E/DX2 ! ! A33 A(2,16,17) 107.058 estimate D2E/DX2 ! ! A34 A(15,16,17) 111.3015 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.7438 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.9721 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 60.6076 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 128.8766 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.6483 estimate D2E/DX2 ! ! D6 D(8,1,2,16) -119.772 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -2.0882 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 179.4983 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 178.3196 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.094 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 50.0887 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -130.5258 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 178.8464 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -1.7681 estimate D2E/DX2 ! ! D15 D(16,2,3,4) -61.793 estimate D2E/DX2 ! ! D16 D(16,2,3,10) 117.5925 estimate D2E/DX2 ! ! D17 D(1,2,16,15) -53.7089 estimate D2E/DX2 ! ! D18 D(1,2,16,17) -168.5508 estimate D2E/DX2 ! ! D19 D(3,2,16,15) 61.9654 estimate D2E/DX2 ! ! D20 D(3,2,16,17) -52.8766 estimate D2E/DX2 ! ! D21 D(9,2,16,15) -176.6908 estimate D2E/DX2 ! ! D22 D(9,2,16,17) 68.4673 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 0.0221 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 179.8128 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -179.3457 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 0.4451 estimate D2E/DX2 ! ! D27 D(2,3,10,7) -178.787 estimate D2E/DX2 ! ! D28 D(2,3,10,18) 0.1235 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 0.5189 estimate D2E/DX2 ! ! D30 D(4,3,10,18) 179.4293 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -50.335 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -179.9962 estimate D2E/DX2 ! ! D33 D(3,4,5,15) 65.3941 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 129.8658 estimate D2E/DX2 ! ! D35 D(11,4,5,12) 0.2046 estimate D2E/DX2 ! ! D36 D(11,4,5,15) -114.4051 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.3296 estimate D2E/DX2 ! ! D38 D(3,4,11,19) -0.0885 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.4421 estimate D2E/DX2 ! ! D40 D(5,4,11,19) 179.6832 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 53.1682 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -128.2997 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -177.3847 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 1.1474 estimate D2E/DX2 ! ! D45 D(15,5,6,1) -63.5672 estimate D2E/DX2 ! ! D46 D(15,5,6,13) 114.9648 estimate D2E/DX2 ! ! D47 D(4,5,15,16) -57.2193 estimate D2E/DX2 ! ! D48 D(6,5,15,16) 59.7948 estimate D2E/DX2 ! ! D49 D(12,5,15,16) -178.8587 estimate D2E/DX2 ! ! D50 D(5,15,16,2) -3.6192 estimate D2E/DX2 ! ! D51 D(5,15,16,17) 107.7637 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 0.351233 0.985237 1.704715 2 6 0 0.457839 -0.402328 1.164239 3 6 0 -0.853495 -0.820603 0.543419 4 6 0 -1.375132 0.191042 -0.409322 5 6 0 -0.457326 1.405270 -0.527616 6 6 0 -0.136412 1.910971 0.863339 7 1 0 -2.375112 -2.303090 0.378423 8 1 0 0.659354 1.170011 2.726411 9 1 0 0.845897 -1.138377 1.890561 10 6 0 -1.446720 -1.982270 0.828997 11 6 0 -2.507563 0.089547 -1.105799 12 1 0 -0.816546 2.182271 -1.231776 13 1 0 -0.287926 2.955780 1.088546 14 1 0 -2.851743 0.843325 -1.800098 15 8 0 0.790866 0.976373 -1.113734 16 16 0 1.629171 -0.260387 -0.298286 17 8 0 1.556339 -1.518368 -1.027406 18 1 0 -1.041613 -2.706233 1.520323 19 1 0 -3.171228 -0.762716 -1.042512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492922 0.000000 3 C 2.461917 1.509956 0.000000 4 C 2.842575 2.487562 1.484334 0.000000 5 C 2.411119 2.639566 2.501715 1.526667 0.000000 6 C 1.342645 2.407286 2.842192 2.472296 1.514422 7 H 4.472706 3.500859 2.130800 2.800214 4.272089 8 H 1.083025 2.225587 3.319143 3.863979 3.448335 9 H 2.188371 1.104491 2.191736 3.462627 3.743810 10 C 3.578493 2.497188 1.335268 2.502368 3.780837 11 C 4.107793 3.766779 2.506837 1.333335 2.503776 12 H 3.379287 3.747679 3.488543 2.225633 1.108427 13 H 2.161302 3.440753 3.857214 3.327071 2.246054 14 H 4.750043 4.614356 3.500532 2.130754 2.769156 15 O 2.852545 2.683446 2.946049 2.409251 1.444116 16 S 2.682670 1.879134 2.680660 3.040058 2.679641 17 O 3.896768 2.693614 2.960011 3.449295 3.585010 18 H 3.949806 2.771846 2.131978 3.496994 4.630324 19 H 4.796908 4.262600 2.808988 2.129917 3.511488 6 7 8 9 10 6 C 0.000000 7 H 4.796377 0.000000 8 H 2.157151 5.175274 0.000000 9 H 3.364319 3.744064 2.462133 0.000000 10 C 4.107969 1.080673 4.239411 2.663675 0.000000 11 C 3.580146 2.818718 5.087494 4.661723 3.026756 12 H 2.219390 5.014014 4.343984 4.851743 4.689062 13 H 1.079491 5.702310 2.601713 4.323298 5.078829 14 H 3.950543 3.856560 5.737927 5.587544 4.107337 15 O 2.375318 4.796335 3.847272 3.674369 4.187429 16 S 3.030091 4.545861 3.483587 2.485042 3.700913 17 O 4.266227 4.248347 4.703521 3.027153 3.560871 18 H 4.750746 1.801299 4.401500 2.481520 1.079892 19 H 4.471127 2.241787 5.710829 4.988119 2.822018 11 12 13 14 15 11 C 0.000000 12 H 2.693493 0.000000 13 H 4.237597 2.502329 0.000000 14 H 1.081061 2.501558 4.402259 0.000000 15 O 3.415576 2.012932 3.151489 3.709097 0.000000 16 S 4.229314 3.580435 3.992780 4.853062 1.702142 17 O 4.371137 4.400804 5.281720 5.060221 2.610964 18 H 4.106326 5.614461 5.728252 5.186630 4.884447 19 H 1.082039 3.775354 5.165467 1.804266 4.327550 16 17 18 19 16 S 0.000000 17 O 1.455829 0.000000 18 H 4.052479 3.827702 0.000000 19 H 4.883650 4.787601 3.857543 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351234 -0.985237 1.704715 2 6 0 -0.457839 0.402328 1.164239 3 6 0 0.853496 0.820603 0.543419 4 6 0 1.375132 -0.191043 -0.409322 5 6 0 0.457325 -1.405270 -0.527616 6 6 0 0.136411 -1.910971 0.863339 7 1 0 2.375113 2.303089 0.378423 8 1 0 -0.659355 -1.170010 2.726411 9 1 0 -0.845896 1.138378 1.890561 10 6 0 1.446721 1.982269 0.828997 11 6 0 2.507563 -0.089548 -1.105799 12 1 0 0.816545 -2.182271 -1.231776 13 1 0 0.287924 -2.955780 1.088546 14 1 0 2.851743 -0.843327 -1.800098 15 8 0 -0.790867 -0.976372 -1.113734 16 16 0 -1.629171 0.260388 -0.298286 17 8 0 -1.556338 1.518369 -1.027406 18 1 0 1.041615 2.706233 1.520323 19 1 0 3.171228 0.762714 -1.042512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567977 1.1202068 0.9695985 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.663735251315 -1.861827378571 3.221444183984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.865189794269 0.760290586023 2.200092562586 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 1.612872817137 1.550714271053 1.026912784768 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 2.598622720538 -0.361018324588 -0.773506780803 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 0.864219336272 -2.655575648375 -0.997050043967 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 0.257779180514 -3.611211673185 1.631473969201 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 4.488313936983 4.352206940760 0.715115531747 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 -1.245999770324 -2.210999279495 5.152169815049 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 -1.598512288586 2.151222064203 3.572642226876 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 2.733906942813 3.745946074117 1.566576994346 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 4.738607292047 -0.169221877489 -2.089657568657 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 1.543045861113 -4.123895157871 -2.327719597700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.544097940164 -5.585614719197 2.057053522410 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 5.389012362648 -1.593656259647 -3.401692532993 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 -1.494521210065 -1.845076338818 -2.104652545522 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 -3.078686648745 0.492062320643 -0.563679149912 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 -2.941052663399 2.869301806973 -1.941516267922 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 1.968366493709 5.114038341929 2.872993802889 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 5.992753369490 1.441321019872 -1.970062470885 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 352.8312688927 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) = -0.323587986935E-01 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17312 -1.11267 -1.03892 -1.01204 -0.98345 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78176 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63742 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54777 -0.52784 -0.51911 -0.50481 -0.49431 Alpha occ. eigenvalues -- -0.47267 -0.46707 -0.45291 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00884 -0.00172 0.01791 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11656 0.12697 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20157 Alpha virt. eigenvalues -- 0.20267 0.20385 0.20430 0.20697 0.20983 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22822 Alpha virt. eigenvalues -- 0.23228 0.23516 0.26770 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17312 -1.11267 -1.03892 -1.01204 -0.98345 1 1 C 1S 0.19184 -0.24201 -0.09653 0.42528 -0.11821 2 1PX 0.01448 -0.03864 -0.01896 0.01317 -0.04349 3 1PY 0.03305 0.01112 -0.05245 -0.00775 0.12825 4 1PZ -0.08720 0.08995 0.00066 -0.06075 0.04412 5 2 C 1S 0.28075 -0.14232 -0.20775 0.26617 0.19880 6 1PX 0.00421 -0.07504 -0.09098 -0.02409 0.04863 7 1PY -0.04009 0.08382 -0.03677 -0.11076 0.09272 8 1PZ -0.09240 -0.01363 -0.00236 0.05634 -0.02585 9 3 C 1S 0.20692 -0.17617 -0.39841 -0.10743 0.30620 10 1PX -0.06405 -0.00067 -0.04209 -0.13484 -0.01758 11 1PY -0.05370 0.06567 -0.04442 -0.02504 0.15535 12 1PZ -0.01208 0.01200 -0.01101 0.10160 0.08513 13 4 C 1S 0.17636 -0.24562 -0.24596 -0.37356 -0.20963 14 1PX -0.07430 0.05260 -0.06652 -0.10891 -0.06514 15 1PY -0.00742 0.03888 -0.10344 -0.02027 0.14311 16 1PZ 0.03174 -0.02208 -0.04879 0.09224 0.09323 17 5 C 1S 0.22333 -0.33413 0.13899 -0.14180 -0.26730 18 1PX -0.06382 0.04645 -0.18646 -0.03338 -0.13112 19 1PY 0.07656 -0.04948 -0.00366 -0.08526 0.04364 20 1PZ 0.03629 -0.04557 -0.08125 0.13525 -0.07859 21 6 C 1S 0.17470 -0.27807 0.00480 0.27680 -0.30048 22 1PX -0.01765 0.01198 -0.01514 -0.06679 -0.02351 23 1PY 0.08756 -0.09801 -0.02365 0.08502 -0.02179 24 1PZ -0.02627 0.03718 -0.06068 0.12401 0.02408 25 7 H 1S 0.01768 -0.02298 -0.11713 -0.07409 0.11963 26 8 H 1S 0.04955 -0.06935 -0.03832 0.16652 -0.03880 27 9 H 1S 0.08797 -0.03202 -0.09530 0.10509 0.10472 28 10 C 1S 0.06484 -0.06314 -0.30878 -0.12948 0.35010 29 1PX -0.02941 0.01306 0.04980 -0.01603 -0.06936 30 1PY -0.04167 0.04182 0.11153 0.04103 -0.07943 31 1PZ -0.00973 0.00964 0.02898 0.04090 -0.00382 32 11 C 1S 0.04776 -0.10519 -0.19743 -0.38450 -0.23519 33 1PX -0.03650 0.05628 0.05585 0.10643 0.06224 34 1PY -0.00322 0.01247 -0.02155 0.00542 0.05221 35 1PZ 0.01947 -0.03240 -0.05847 -0.06074 -0.01999 36 12 H 1S 0.05773 -0.11222 0.05485 -0.08312 -0.13203 37 13 H 1S 0.04182 -0.08236 0.00581 0.09553 -0.12748 38 14 H 1S 0.01493 -0.03801 -0.05850 -0.14601 -0.11135 39 15 O 1S 0.30067 -0.21578 0.60739 -0.25983 0.34555 40 1PX 0.03899 -0.12730 0.06896 -0.07621 -0.07503 41 1PY 0.09019 0.06134 0.01326 -0.00356 0.07378 42 1PZ 0.11805 -0.08210 0.09932 -0.00173 0.02976 43 16 S 1S 0.52374 0.27503 0.06833 0.03641 0.07446 44 1PX 0.16448 -0.03633 0.04418 0.00558 0.08389 45 1PY 0.11604 0.25321 -0.13551 0.00445 -0.14269 46 1PZ -0.07556 -0.14137 -0.08498 0.10356 0.03360 47 1D 0 -0.00733 -0.00597 -0.00681 0.00883 0.00347 48 1D+1 0.00526 -0.00466 -0.01418 0.01369 -0.00080 49 1D-1 -0.03235 -0.04494 0.01443 -0.00072 0.03590 50 1D+2 -0.03515 -0.04616 -0.00459 0.00586 0.01425 51 1D-2 -0.01149 0.00763 -0.01861 0.00311 -0.01030 52 17 O 1S 0.39653 0.50342 -0.06001 -0.05317 -0.24197 53 1PX 0.01708 -0.01609 0.00394 0.00012 0.02217 54 1PY -0.20292 -0.19102 -0.00584 0.01455 0.03551 55 1PZ 0.11918 0.11184 -0.02587 0.01018 -0.02475 56 18 H 1S 0.02275 -0.01774 -0.11016 -0.03089 0.14826 57 19 H 1S 0.01418 -0.03212 -0.08920 -0.14881 -0.06590 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78176 -0.71130 1 1 C 1S -0.12161 0.29853 -0.19084 -0.15820 -0.23644 2 1PX 0.06752 0.02288 0.07364 -0.05031 0.09721 3 1PY -0.14758 -0.21893 -0.18227 0.02657 -0.05540 4 1PZ -0.03701 0.03175 -0.12958 -0.05566 -0.15015 5 2 C 1S -0.25444 -0.25334 -0.25997 0.11391 0.14312 6 1PX 0.09743 -0.02570 0.00992 -0.20723 0.15400 7 1PY 0.07330 -0.09296 -0.00746 0.09537 0.20593 8 1PZ -0.00903 0.07617 -0.23579 -0.02929 -0.08235 9 3 C 1S 0.13914 -0.08722 0.10108 -0.23431 0.21440 10 1PX 0.10296 0.17616 0.08182 -0.05760 -0.15820 11 1PY 0.16687 0.16015 -0.08159 0.21378 -0.01218 12 1PZ 0.03967 0.00599 -0.14289 0.11817 0.08618 13 4 C 1S -0.13213 -0.09592 0.13896 -0.23071 -0.18986 14 1PX -0.15575 0.21693 -0.08123 0.10626 0.08223 15 1PY -0.04142 0.10654 0.07005 -0.15820 0.15122 16 1PZ 0.09492 -0.06641 0.12700 -0.15704 0.06380 17 5 C 1S 0.29070 -0.27969 -0.07818 0.18766 -0.12153 18 1PX -0.05528 -0.08626 0.09390 0.02368 -0.15204 19 1PY -0.10887 -0.05103 0.04009 -0.19321 -0.17681 20 1PZ 0.03288 0.04358 0.22745 0.01309 0.11058 21 6 C 1S 0.24497 0.25719 0.20445 0.09812 0.25370 22 1PX 0.04524 -0.09334 0.03749 0.03827 0.04276 23 1PY -0.05214 -0.00857 -0.04219 -0.10107 -0.18154 24 1PZ -0.10935 0.22489 -0.01629 -0.16441 -0.06090 25 7 H 1S 0.14683 0.15805 -0.00967 0.13274 -0.20942 26 8 H 1S -0.07000 0.17009 -0.15511 -0.09680 -0.21099 27 9 H 1S -0.10491 -0.11191 -0.21349 0.12149 0.08070 28 10 C 1S 0.35760 0.25557 -0.04410 0.23130 -0.22786 29 1PX -0.01896 0.05859 0.02282 0.01699 -0.15248 30 1PY -0.02909 0.02637 -0.05063 0.15025 -0.18523 31 1PZ -0.00140 -0.01490 -0.05673 0.06257 -0.01170 32 11 C 1S -0.34266 0.26871 -0.15561 0.18056 0.19702 33 1PX 0.02575 0.05552 -0.06117 0.10995 0.19192 34 1PY 0.00342 0.04791 0.02978 -0.05136 0.06716 35 1PZ -0.01157 -0.00386 0.06936 -0.10108 -0.07686 36 12 H 1S 0.14409 -0.12938 -0.11497 0.16641 -0.05009 37 13 H 1S 0.13055 0.14157 0.11744 0.08669 0.22411 38 14 H 1S -0.14963 0.11620 -0.12191 0.16324 0.13552 39 15 O 1S -0.03096 0.24661 -0.15876 -0.17759 0.10967 40 1PX 0.16298 -0.16521 -0.24897 -0.01006 -0.05333 41 1PY -0.14740 0.05540 0.23807 -0.00785 -0.10408 42 1PZ -0.00909 -0.02206 0.10376 0.08506 -0.01867 43 16 S 1S -0.21767 -0.00712 0.33589 0.32372 -0.13899 44 1PX -0.08084 -0.04408 0.05993 0.02772 0.02146 45 1PY 0.12343 -0.07293 -0.15283 -0.02186 0.03156 46 1PZ -0.08725 -0.13912 -0.05452 0.14796 0.01505 47 1D 0 -0.01270 -0.00579 -0.00593 0.00957 -0.00410 48 1D+1 -0.00633 -0.02017 -0.01355 0.01447 0.00829 49 1D-1 -0.03083 0.00424 0.03084 0.01175 0.00710 50 1D+2 -0.01375 -0.01995 0.00455 0.00801 -0.00040 51 1D-2 0.01014 -0.01280 -0.01621 0.00276 0.00904 52 17 O 1S 0.26604 0.06969 -0.32402 -0.28616 0.10067 53 1PX -0.01781 -0.01654 0.01935 0.00478 0.01583 54 1PY 0.00710 -0.02067 -0.10727 -0.07453 0.07158 55 1PZ -0.00614 -0.03374 0.01864 0.08745 -0.01637 56 18 H 1S 0.15745 0.11009 -0.06694 0.18569 -0.15587 57 19 H 1S -0.14243 0.16722 -0.07954 0.10322 0.18463 11 12 13 14 15 O O O O O Eigenvalues -- -0.64586 -0.63742 -0.61304 -0.59769 -0.55691 1 1 C 1S -0.00891 0.06802 0.12840 -0.07014 -0.03090 2 1PX 0.04004 -0.12360 0.06249 0.08309 -0.07881 3 1PY 0.09740 -0.11905 -0.12439 -0.29146 0.02474 4 1PZ -0.31186 0.11169 0.12735 -0.11738 0.32143 5 2 C 1S -0.03915 -0.09061 -0.18363 0.01964 0.02687 6 1PX 0.03324 -0.18264 0.27117 -0.01792 0.00290 7 1PY -0.25505 -0.00542 -0.01598 0.21069 0.06980 8 1PZ -0.14093 -0.11390 -0.12699 -0.22327 -0.02400 9 3 C 1S -0.06107 0.09299 0.18198 -0.07490 -0.00214 10 1PX 0.00745 0.14870 -0.10090 -0.22588 -0.08011 11 1PY -0.08576 0.03997 0.11662 0.00567 -0.20090 12 1PZ -0.04541 -0.18348 0.13813 -0.02393 -0.15638 13 4 C 1S -0.13261 -0.04299 -0.17137 0.09092 -0.01358 14 1PX -0.08402 0.01162 -0.16862 -0.06541 -0.31200 15 1PY 0.06215 0.27694 -0.14468 -0.07123 0.03479 16 1PZ 0.08877 0.03548 -0.01396 -0.17537 0.13948 17 5 C 1S -0.00312 0.00581 0.10834 -0.15301 0.04856 18 1PX -0.22421 -0.26051 0.09556 -0.08005 0.06590 19 1PY 0.11318 -0.07913 0.04411 0.33921 0.11791 20 1PZ 0.16913 -0.21103 -0.14542 -0.11572 -0.00681 21 6 C 1S -0.07382 -0.04118 -0.12634 0.07895 -0.01371 22 1PX -0.09036 -0.13096 -0.02180 -0.11038 0.11995 23 1PY 0.35234 -0.07426 0.15499 -0.02680 -0.30883 24 1PZ -0.13615 0.06258 0.11733 0.30771 0.00099 25 7 H 1S 0.13871 0.00598 -0.18878 -0.02081 0.19675 26 8 H 1S -0.21406 0.13880 0.14728 -0.09849 0.21453 27 9 H 1S -0.19344 -0.05574 -0.21489 0.01704 0.03509 28 10 C 1S 0.06500 -0.07236 -0.03323 0.03996 0.00624 29 1PX 0.13454 0.04670 -0.22231 -0.09468 0.20780 30 1PY 0.11217 -0.17223 -0.18252 0.22699 0.19275 31 1PZ -0.02128 -0.17943 0.04472 0.11030 -0.07661 32 11 C 1S 0.10155 -0.00875 0.07300 0.00773 0.00771 33 1PX 0.23583 0.03157 0.22541 -0.14500 0.29865 34 1PY 0.10995 0.19839 -0.15224 -0.11163 0.15303 35 1PZ -0.09497 0.04287 -0.26190 -0.05634 -0.15556 36 12 H 1S -0.17252 0.06696 0.12271 -0.20630 -0.01257 37 13 H 1S -0.28118 0.02090 -0.15134 0.08733 0.21418 38 14 H 1S 0.08692 -0.09892 0.26649 0.04184 0.07022 39 15 O 1S -0.12972 -0.08722 -0.09220 -0.00822 -0.06343 40 1PX 0.13215 0.33979 0.07876 0.30328 0.07991 41 1PY -0.04445 -0.26605 0.11422 0.03037 0.23836 42 1PZ 0.21758 0.04114 -0.02587 -0.03147 0.03667 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H 1S 0.00000 0.83580 38 14 H 1S 0.00000 0.00000 0.84309 39 15 O 1S 0.00000 0.00000 0.00000 1.88042 40 1PX 0.00000 0.00000 0.00000 0.00000 1.42589 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 1.61654 42 1PZ 0.00000 1.64952 43 16 S 1S 0.00000 0.00000 1.85369 44 1PX 0.00000 0.00000 0.00000 1.03423 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76757 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 0.80302 47 1D 0 0.00000 0.06495 48 1D+1 0.00000 0.00000 0.05162 49 1D-1 0.00000 0.00000 0.00000 0.07003 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08337 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 0.09405 52 17 O 1S 0.00000 1.88298 53 1PX 0.00000 0.00000 1.73960 54 1PY 0.00000 0.00000 0.00000 1.41147 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61871 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 0.83918 57 19 H 1S 0.00000 0.83930 Gross orbital populations: 1 1 1 C 1S 1.10957 2 1PX 0.99172 3 1PY 0.94886 4 1PZ 1.04549 5 2 C 1S 1.13441 6 1PX 1.08965 7 1PY 1.06057 8 1PZ 1.13006 9 3 C 1S 1.08587 10 1PX 0.92584 11 1PY 0.95255 12 1PZ 0.94791 13 4 C 1S 1.10901 14 1PX 0.97878 15 1PY 0.97784 16 1PZ 0.98166 17 5 C 1S 1.10020 18 1PX 0.81683 19 1PY 0.97643 20 1PZ 0.95002 21 6 C 1S 1.12911 22 1PX 1.03393 23 1PY 1.07396 24 1PZ 1.01315 25 7 H 1S 0.83723 26 8 H 1S 0.85033 27 9 H 1S 0.82108 28 10 C 1S 1.12037 29 1PX 1.10694 30 1PY 1.04203 31 1PZ 1.09087 32 11 C 1S 1.12115 33 1PX 1.03337 34 1PY 1.12293 35 1PZ 1.03416 36 12 H 1S 0.85109 37 13 H 1S 0.83580 38 14 H 1S 0.84309 39 15 O 1S 1.88042 40 1PX 1.42589 41 1PY 1.61654 42 1PZ 1.64952 43 16 S 1S 1.85369 44 1PX 1.03423 45 1PY 0.76757 46 1PZ 0.80302 47 1D 0 0.06495 48 1D+1 0.05162 49 1D-1 0.07003 50 1D+2 0.08337 51 1D-2 0.09405 52 17 O 1S 1.88298 53 1PX 1.73960 54 1PY 1.41147 55 1PZ 1.61871 56 18 H 1S 0.83918 57 19 H 1S 0.83930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047290 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250149 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 0.837227 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850331 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821081 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360211 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311615 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851086 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 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843088 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572372 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822523 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652756 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839183 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 0.839303 Mulliken charges: 1 1 C -0.095636 2 C -0.414692 3 C 0.087828 4 C -0.047290 5 C 0.156520 6 C -0.250149 7 H 0.162773 8 H 0.149669 9 H 0.178919 10 C -0.360211 11 C -0.311615 12 H 0.148914 13 H 0.164195 14 H 0.156912 15 O -0.572372 16 S 1.177477 17 O -0.652756 18 H 0.160817 19 H 0.160697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054034 2 C -0.235773 3 C 0.087828 4 C -0.047290 5 C 0.305434 6 C -0.085954 10 C -0.036621 11 C 0.005994 15 O -0.572372 16 S 1.177477 17 O -0.652756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7525 Y= -1.5147 Z= 3.5015 Tot= 3.8886 N-N= 3.528312688927D+02 E-N=-6.337344884961D+02 KE=-3.453684232954D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173118 -0.998769 2 O -1.112671 -0.981560 3 O -1.038921 -0.956354 4 O -1.012041 -1.001020 5 O -0.983455 -0.946003 6 O -0.903101 -0.878588 7 O -0.865722 -0.847369 8 O -0.798878 -0.728287 9 O -0.781763 -0.749465 10 O -0.711298 -0.715794 11 O -0.645856 -0.621753 12 O -0.637419 -0.550936 13 O -0.613041 -0.595440 14 O -0.597691 -0.544851 15 O -0.556912 -0.514850 16 O -0.547773 -0.455857 17 O -0.527835 -0.491436 18 O -0.519112 -0.510235 19 O -0.504808 -0.471501 20 O -0.494306 -0.421258 21 O -0.472666 -0.400582 22 O -0.467074 -0.398252 23 O -0.452908 -0.421695 24 O -0.433326 -0.421704 25 O -0.409200 -0.345609 26 O -0.397229 -0.289708 27 O -0.387883 -0.366426 28 O -0.360104 -0.364183 29 O -0.321852 -0.278935 30 V -0.008836 -0.212820 31 V -0.001721 -0.250456 32 V 0.017909 -0.189983 33 V 0.034456 -0.194833 34 V 0.041637 -0.142647 35 V 0.063330 -0.236758 36 V 0.113750 -0.216507 37 V 0.116556 -0.147294 38 V 0.126968 -0.230024 39 V 0.135476 -0.201812 40 V 0.136043 -0.215787 41 V 0.148338 -0.241096 42 V 0.183333 -0.238034 43 V 0.188815 -0.256881 44 V 0.201569 -0.213328 45 V 0.202669 -0.185875 46 V 0.203855 -0.173597 47 V 0.204296 -0.194615 48 V 0.206970 -0.168803 49 V 0.209829 -0.164944 50 V 0.211847 -0.214408 51 V 0.213487 -0.223708 52 V 0.221158 -0.246290 53 V 0.223842 -0.241907 54 V 0.228215 -0.129162 55 V 0.232280 -0.122894 56 V 0.235159 -0.246276 57 V 0.267698 -0.036066 Total kinetic energy from orbitals=-3.453684232954D+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 -0.000009029 -0.000044370 -0.000028379 2 6 -0.000045925 0.000016832 0.000018766 3 6 0.000038438 0.000039901 0.000000411 4 6 -0.000035243 0.000005802 -0.000005510 5 6 0.000016483 0.000013634 -0.000030508 6 6 -0.000004936 0.000024422 0.000004573 7 1 -0.000001638 -0.000004251 -0.000002984 8 1 0.000009932 0.000009929 0.000001033 9 1 0.000007681 0.000001448 -0.000006064 10 6 -0.000000011 -0.000034785 0.000006892 11 6 -0.000006706 0.000008071 0.000011405 12 1 0.000002912 -0.000002826 0.000008177 13 1 0.000000942 -0.000014825 0.000007353 14 1 0.000002243 -0.000002878 0.000001589 15 8 -0.000000129 -0.000023459 0.000014796 16 16 0.000030703 0.000066786 0.000036775 17 8 -0.000003563 -0.000057311 -0.000041272 18 1 -0.000005167 0.000000033 0.000005154 19 1 0.000003012 -0.000002153 -0.000002205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066786 RMS 0.000021684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070371 RMS 0.000010772 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 --- 0.00859 0.01179 0.01251 0.01287 0.01764 Eigenvalues --- 0.01904 0.02064 0.02945 0.02946 0.02971 Eigenvalues --- 0.02971 0.04925 0.05189 0.05381 0.06929 Eigenvalues --- 0.08035 0.08294 0.10580 0.11370 0.12550 Eigenvalues --- 0.14152 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18154 0.20709 0.21666 Eigenvalues --- 0.24998 0.25000 0.28275 0.28580 0.29753 Eigenvalues --- 0.30978 0.31956 0.32767 0.33190 0.33846 Eigenvalues --- 0.35631 0.35749 0.35866 0.35913 0.36007 Eigenvalues --- 0.36056 0.37392 0.51685 0.58279 0.58725 Eigenvalues --- 0.93383 RFO step: Lambda=-7.69642758D-08 EMin= 8.58809972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037119 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82121 -0.00003 0.00000 -0.00009 -0.00009 2.82112 R2 2.53723 0.00000 0.00000 0.00000 0.00000 2.53723 R3 2.04662 0.00001 0.00000 0.00002 0.00002 2.04664 R4 2.85340 -0.00002 0.00000 -0.00006 -0.00006 2.85335 R5 2.08719 0.00000 0.00000 -0.00001 -0.00001 2.08718 R6 3.55105 0.00002 0.00000 0.00003 0.00003 3.55108 R7 2.80498 0.00001 0.00000 0.00005 0.00005 2.80503 R8 2.52329 0.00004 0.00000 0.00007 0.00007 2.52336 R9 2.88498 0.00002 0.00000 0.00005 0.00005 2.88503 R10 2.51964 0.00000 0.00000 -0.00001 -0.00001 2.51963 R11 2.86184 0.00000 0.00000 0.00001 0.00001 2.86185 R12 2.09462 -0.00001 0.00000 -0.00002 -0.00002 2.09460 R13 2.72898 0.00000 0.00000 0.00003 0.00003 2.72901 R14 2.03994 -0.00001 0.00000 -0.00004 -0.00004 2.03991 R15 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04291 0.00000 0.00000 -0.00001 -0.00001 2.04290 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R19 3.21658 -0.00001 0.00000 -0.00002 -0.00002 3.21656 R20 2.75112 0.00007 0.00000 0.00008 0.00008 2.75119 A1 2.02628 0.00001 0.00000 0.00006 0.00006 2.02634 A2 2.07120 0.00000 0.00000 0.00002 0.00002 2.07122 A3 2.18568 -0.00001 0.00000 -0.00007 -0.00007 2.18561 A4 1.92228 0.00000 0.00000 0.00005 0.00005 1.92234 A5 1.98931 0.00000 0.00000 0.00002 0.00002 1.98933 A6 1.82975 -0.00001 0.00000 -0.00008 -0.00008 1.82967 A7 1.97241 0.00000 0.00000 0.00004 0.00004 1.97245 A8 1.81550 0.00001 0.00000 0.00006 0.00006 1.81556 A9 1.92106 -0.00001 0.00000 -0.00012 -0.00012 1.92095 A10 1.96093 0.00001 0.00000 0.00004 0.00004 1.96097 A11 2.13992 -0.00001 0.00000 -0.00006 -0.00006 2.13986 A12 2.18228 0.00001 0.00000 0.00002 0.00002 2.18231 A13 1.96116 -0.00001 0.00000 -0.00006 -0.00006 1.96111 A14 2.19183 0.00000 0.00000 0.00002 0.00002 2.19185 A15 2.13018 0.00001 0.00000 0.00004 0.00004 2.13023 A16 1.89844 -0.00001 0.00000 -0.00012 -0.00012 1.89831 A17 1.99536 0.00000 0.00000 0.00003 0.00003 1.99539 A18 1.89110 0.00001 0.00000 0.00008 0.00008 1.89118 A19 2.00213 0.00000 0.00000 -0.00001 -0.00001 2.00211 A20 1.86376 -0.00001 0.00000 0.00000 0.00000 1.86377 A21 1.80335 0.00001 0.00000 0.00005 0.00005 1.80340 A22 2.00677 -0.00001 0.00000 -0.00004 -0.00004 2.00673 A23 2.19886 -0.00001 0.00000 -0.00004 -0.00004 2.19882 A24 2.07724 0.00001 0.00000 0.00008 0.00008 2.07732 A25 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A26 2.15735 0.00000 0.00000 0.00002 0.00002 2.15737 A27 1.97161 0.00000 0.00000 -0.00002 -0.00002 1.97159 A28 2.15652 0.00000 0.00000 0.00000 0.00000 2.15652 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A31 2.03425 0.00001 0.00000 0.00013 0.00013 2.03438 A32 1.69184 -0.00001 0.00000 -0.00009 -0.00009 1.69175 A33 1.86851 0.00001 0.00000 0.00002 0.00002 1.86854 A34 1.94258 0.00000 0.00000 -0.00006 -0.00006 1.94252 D1 -0.88565 0.00000 0.00000 0.00000 0.00000 -0.88565 D2 -3.12365 -0.00001 0.00000 -0.00012 -0.00012 -3.12378 D3 1.05780 0.00001 0.00000 0.00006 0.00006 1.05786 D4 2.24932 0.00000 0.00000 0.00027 0.00027 2.24959 D5 0.01131 0.00000 0.00000 0.00015 0.00015 0.01146 D6 -2.09042 0.00001 0.00000 0.00033 0.00033 -2.09009 D7 -0.03645 0.00000 0.00000 0.00011 0.00011 -0.03634 D8 3.13284 0.00000 0.00000 0.00005 0.00005 3.13288 D9 3.11226 0.00000 0.00000 -0.00018 -0.00018 3.11208 D10 -0.00164 0.00000 0.00000 -0.00024 -0.00024 -0.00188 D11 0.87421 0.00000 0.00000 -0.00041 -0.00041 0.87380 D12 -2.27811 0.00000 0.00000 -0.00032 -0.00032 -2.27843 D13 3.12146 0.00000 0.00000 -0.00030 -0.00030 3.12115 D14 -0.03086 0.00000 0.00000 -0.00021 -0.00021 -0.03107 D15 -1.07849 0.00000 0.00000 -0.00038 -0.00038 -1.07887 D16 2.05238 0.00000 0.00000 -0.00029 -0.00029 2.05209 D17 -0.93740 -0.00001 0.00000 -0.00026 -0.00026 -0.93766 D18 -2.94177 0.00000 0.00000 -0.00017 -0.00017 -2.94194 D19 1.08150 0.00000 0.00000 -0.00021 -0.00021 1.08129 D20 -0.92287 0.00000 0.00000 -0.00011 -0.00011 -0.92298 D21 -3.08384 0.00000 0.00000 -0.00018 -0.00018 -3.08402 D22 1.19498 0.00001 0.00000 -0.00008 -0.00008 1.19490 D23 0.00039 0.00001 0.00000 0.00060 0.00060 0.00099 D24 3.13833 0.00000 0.00000 0.00060 0.00060 3.13892 D25 -3.13017 0.00001 0.00000 0.00051 0.00051 -3.12966 D26 0.00777 0.00000 0.00000 0.00050 0.00050 0.00827 D27 -3.12042 0.00000 0.00000 0.00004 0.00004 -3.12038 D28 0.00216 0.00001 0.00000 0.00014 0.00014 0.00229 D29 0.00906 0.00000 0.00000 0.00014 0.00014 0.00920 D30 3.13163 0.00001 0.00000 0.00024 0.00024 3.13187 D31 -0.87851 0.00000 0.00000 -0.00046 -0.00046 -0.87897 D32 -3.14153 0.00000 0.00000 -0.00035 -0.00035 3.14131 D33 1.14134 -0.00001 0.00000 -0.00048 -0.00048 1.14086 D34 2.26659 0.00000 0.00000 -0.00046 -0.00046 2.26613 D35 0.00357 0.00000 0.00000 -0.00035 -0.00035 0.00322 D36 -1.99675 -0.00001 0.00000 -0.00048 -0.00048 -1.99722 D37 -3.12989 0.00000 0.00000 0.00004 0.00004 -3.12985 D38 -0.00154 0.00000 0.00000 -0.00012 -0.00012 -0.00166 D39 0.00772 0.00000 0.00000 0.00003 0.00003 0.00775 D40 3.13606 0.00000 0.00000 -0.00012 -0.00012 3.13594 D41 0.92796 0.00000 0.00000 0.00007 0.00007 0.92803 D42 -2.23925 0.00000 0.00000 0.00013 0.00013 -2.23913 D43 -3.09595 0.00000 0.00000 -0.00002 -0.00002 -3.09596 D44 0.02003 0.00000 0.00000 0.00004 0.00004 0.02007 D45 -1.10946 0.00000 0.00000 0.00004 0.00004 -1.10942 D46 2.00652 0.00000 0.00000 0.00009 0.00009 2.00661 D47 -0.99866 0.00000 0.00000 -0.00022 -0.00022 -0.99888 D48 1.04362 -0.00001 0.00000 -0.00032 -0.00032 1.04329 D49 -3.12167 -0.00001 0.00000 -0.00031 -0.00031 -3.12199 D50 -0.06317 0.00000 0.00000 0.00038 0.00038 -0.06278 D51 1.88083 0.00001 0.00000 0.00035 0.00035 1.88118 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-3.848238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.51 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,16) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4843 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,15) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0799 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,19) 1.082 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7021 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4558 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 116.0973 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.671 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1388 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9791 -DE/DX = 0.0 ! ! A6 A(1,2,16) 104.837 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0105 -DE/DX = 0.0 ! ! A8 A(3,2,16) 104.0204 -DE/DX = 0.0 ! ! A9 A(9,2,16) 110.0687 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3527 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6085 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0356 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3664 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5828 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0505 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7724 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3259 -DE/DX = 0.0 ! ! A18 A(4,5,15) 108.352 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7135 -DE/DX = 0.0 ! ! A20 A(6,5,15) 106.7858 -DE/DX = 0.0 ! ! A21 A(12,5,15) 103.3246 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9795 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9852 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0169 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.42 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.6072 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.965 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5595 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.3899 -DE/DX = 0.0 ! ! A30 A(14,11,19) 113.0468 -DE/DX = 0.0 ! ! A31 A(5,15,16) 116.5538 -DE/DX = 0.0 ! ! A32 A(2,16,15) 96.9354 -DE/DX = 0.0 ! ! A33 A(2,16,17) 107.058 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.3015 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7438 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9721 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 60.6076 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.8766 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6483 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -119.772 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0882 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4983 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3196 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.094 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0887 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.5258 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.8464 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.7681 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) -61.793 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) 117.5925 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) -53.7089 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -168.5508 -DE/DX = 0.0 ! ! D19 D(3,2,16,15) 61.9654 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -52.8766 -DE/DX = 0.0 ! ! D21 D(9,2,16,15) -176.6908 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 68.4673 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.0221 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.8128 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.3457 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.4451 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -178.787 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 0.1235 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.5189 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) 179.4293 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.335 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 180.0038 -DE/DX = 0.0 ! ! D33 D(3,4,5,15) 65.3941 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.8658 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.2046 -DE/DX = 0.0 ! ! D36 D(11,4,5,15) -114.4051 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3296 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) -0.0885 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4421 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) 179.6832 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1682 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2997 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3847 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1474 -DE/DX = 0.0 ! ! D45 D(15,5,6,1) -63.5672 -DE/DX = 0.0 ! ! D46 D(15,5,6,13) 114.9648 -DE/DX = 0.0 ! ! D47 D(4,5,15,16) -57.2193 -DE/DX = 0.0 ! ! D48 D(6,5,15,16) 59.7948 -DE/DX = 0.0 ! ! D49 D(12,5,15,16) -178.8587 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) -3.6192 -DE/DX = 0.0 ! ! D51 D(5,15,16,17) 107.7637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351233 0.985237 1.704715 2 6 0 0.457839 -0.402328 1.164239 3 6 0 -0.853495 -0.820603 0.543419 4 6 0 -1.375132 0.191042 -0.409322 5 6 0 -0.457326 1.405270 -0.527616 6 6 0 -0.136412 1.910971 0.863339 7 1 0 -2.375112 -2.303090 0.378423 8 1 0 0.659354 1.170011 2.726411 9 1 0 0.845897 -1.138377 1.890561 10 6 0 -1.446720 -1.982270 0.828997 11 6 0 -2.507563 0.089547 -1.105799 12 1 0 -0.816546 2.182271 -1.231776 13 1 0 -0.287926 2.955780 1.088546 14 1 0 -2.851743 0.843325 -1.800098 15 8 0 0.790866 0.976373 -1.113734 16 16 0 1.629171 -0.260387 -0.298286 17 8 0 1.556339 -1.518368 -1.027406 18 1 0 -1.041613 -2.706233 1.520323 19 1 0 -3.171228 -0.762716 -1.042512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492922 0.000000 3 C 2.461917 1.509956 0.000000 4 C 2.842575 2.487562 1.484334 0.000000 5 C 2.411119 2.639566 2.501715 1.526667 0.000000 6 C 1.342645 2.407286 2.842192 2.472296 1.514422 7 H 4.472706 3.500859 2.130800 2.800214 4.272089 8 H 1.083025 2.225587 3.319143 3.863979 3.448335 9 H 2.188371 1.104491 2.191736 3.462627 3.743810 10 C 3.578493 2.497188 1.335268 2.502368 3.780837 11 C 4.107793 3.766779 2.506837 1.333335 2.503776 12 H 3.379287 3.747679 3.488543 2.225633 1.108427 13 H 2.161302 3.440753 3.857214 3.327071 2.246054 14 H 4.750043 4.614356 3.500532 2.130754 2.769156 15 O 2.852545 2.683446 2.946049 2.409251 1.444116 16 S 2.682670 1.879134 2.680660 3.040058 2.679641 17 O 3.896768 2.693614 2.960011 3.449295 3.585010 18 H 3.949806 2.771846 2.131978 3.496994 4.630324 19 H 4.796908 4.262600 2.808988 2.129917 3.511488 6 7 8 9 10 6 C 0.000000 7 H 4.796377 0.000000 8 H 2.157151 5.175274 0.000000 9 H 3.364319 3.744064 2.462133 0.000000 10 C 4.107969 1.080673 4.239411 2.663675 0.000000 11 C 3.580146 2.818718 5.087494 4.661723 3.026756 12 H 2.219390 5.014014 4.343984 4.851743 4.689062 13 H 1.079491 5.702310 2.601713 4.323298 5.078829 14 H 3.950543 3.856560 5.737927 5.587544 4.107337 15 O 2.375318 4.796335 3.847272 3.674369 4.187429 16 S 3.030091 4.545861 3.483587 2.485042 3.700913 17 O 4.266227 4.248347 4.703521 3.027153 3.560871 18 H 4.750746 1.801299 4.401500 2.481520 1.079892 19 H 4.471127 2.241787 5.710829 4.988119 2.822018 11 12 13 14 15 11 C 0.000000 12 H 2.693493 0.000000 13 H 4.237597 2.502329 0.000000 14 H 1.081061 2.501558 4.402259 0.000000 15 O 3.415576 2.012932 3.151489 3.709097 0.000000 16 S 4.229314 3.580435 3.992780 4.853062 1.702142 17 O 4.371137 4.400804 5.281720 5.060221 2.610964 18 H 4.106326 5.614461 5.728252 5.186630 4.884447 19 H 1.082039 3.775354 5.165467 1.804266 4.327550 16 17 18 19 16 S 0.000000 17 O 1.455829 0.000000 18 H 4.052479 3.827702 0.000000 19 H 4.883650 4.787601 3.857543 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351234 -0.985237 1.704715 2 6 0 -0.457839 0.402328 1.164239 3 6 0 0.853496 0.820603 0.543419 4 6 0 1.375132 -0.191043 -0.409322 5 6 0 0.457325 -1.405270 -0.527616 6 6 0 0.136411 -1.910971 0.863339 7 1 0 2.375113 2.303089 0.378423 8 1 0 -0.659355 -1.170010 2.726411 9 1 0 -0.845896 1.138378 1.890561 10 6 0 1.446721 1.982269 0.828997 11 6 0 2.507563 -0.089548 -1.105799 12 1 0 0.816545 -2.182271 -1.231776 13 1 0 0.287924 -2.955780 1.088546 14 1 0 2.851743 -0.843327 -1.800098 15 8 0 -0.790867 -0.976372 -1.113734 16 16 0 -1.629171 0.260388 -0.298286 17 8 0 -1.556338 1.518369 -1.027406 18 1 0 1.041615 2.706233 1.520323 19 1 0 3.171228 0.762714 -1.042512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567977 1.1202068 0.9695985 1|1| IMPERIAL COLLEGE-CHWS-147|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,0.351233,0.985237,1.704715|C,0.4 57839,-0.402328,1.164239|C,-0.853495,-0.820603,0.543419|C,-1.375132,0. 191042,-0.409322|C,-0.457326,1.40527,-0.527616|C,-0.136412,1.910971,0. 863339|H,-2.375112,-2.30309,0.378423|H,0.659354,1.170011,2.726411|H,0. 845897,-1.138377,1.890561|C,-1.44672,-1.98227,0.828997|C,-2.507563,0.0 89547,-1.105799|H,-0.816546,2.182271,-1.231776|H,-0.287926,2.95578,1.0 88546|H,-2.851743,0.843325,-1.800098|O,0.790866,0.976373,-1.113734|S,1 .629171,-0.260387,-0.298286|O,1.556339,-1.518368,-1.027406|H,-1.041613 ,-2.706233,1.520323|H,-3.171228,-0.762716,-1.042512||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0323588|RMSD=3.939e-009|RMSF=2.168e-005|Dipole =-0.2960637,0.5959441,1.3776026|PG=C01 [X(C8H8O2S1)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 18:34:37 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\Alternative\Exo\Product\MIN(PROD-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.351233,0.985237,1.704715 C,0,0.457839,-0.402328,1.164239 C,0,-0.853495,-0.820603,0.543419 C,0,-1.375132,0.191042,-0.409322 C,0,-0.457326,1.40527,-0.527616 C,0,-0.136412,1.910971,0.863339 H,0,-2.375112,-2.30309,0.378423 H,0,0.659354,1.170011,2.726411 H,0,0.845897,-1.138377,1.890561 C,0,-1.44672,-1.98227,0.828997 C,0,-2.507563,0.089547,-1.105799 H,0,-0.816546,2.182271,-1.231776 H,0,-0.287926,2.95578,1.088546 H,0,-2.851743,0.843325,-1.800098 O,0,0.790866,0.976373,-1.113734 S,0,1.629171,-0.260387,-0.298286 O,0,1.556339,-1.518368,-1.027406 H,0,-1.041613,-2.706233,1.520323 H,0,-3.171228,-0.762716,-1.042512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.51 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4843 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.4441 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.082 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7021 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4558 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.0973 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.671 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2305 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1388 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9791 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 104.837 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0105 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 104.0204 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 110.0687 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3527 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6085 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0356 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3664 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5828 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0505 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7724 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3259 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 108.352 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.7135 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 106.7858 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 103.3246 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9795 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9852 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0169 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.42 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.6072 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.965 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5595 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.3899 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 113.0468 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 116.5538 calculate D2E/DX2 analytically ! ! A32 A(2,16,15) 96.9354 calculate D2E/DX2 analytically ! ! A33 A(2,16,17) 107.058 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 111.3015 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.7438 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.9721 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 60.6076 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.8766 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.6483 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) -119.772 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0882 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 179.4983 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.3196 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.094 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.0887 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -130.5258 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 178.8464 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -1.7681 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) -61.793 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) 117.5925 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) -53.7089 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -168.5508 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,15) 61.9654 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -52.8766 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,15) -176.6908 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 68.4673 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.0221 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 179.8128 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.3457 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 0.4451 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -178.787 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,18) 0.1235 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.5189 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,18) 179.4293 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -50.335 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -179.9962 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,15) 65.3941 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 129.8658 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 0.2046 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,15) -114.4051 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.3296 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,19) -0.0885 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.4421 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,19) 179.6832 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 53.1682 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -128.2997 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -177.3847 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 1.1474 calculate D2E/DX2 analytically ! ! D45 D(15,5,6,1) -63.5672 calculate D2E/DX2 analytically ! ! D46 D(15,5,6,13) 114.9648 calculate D2E/DX2 analytically ! ! D47 D(4,5,15,16) -57.2193 calculate D2E/DX2 analytically ! ! D48 D(6,5,15,16) 59.7948 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,16) -178.8587 calculate D2E/DX2 analytically ! ! D50 D(5,15,16,2) -3.6192 calculate D2E/DX2 analytically ! ! D51 D(5,15,16,17) 107.7637 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351233 0.985237 1.704715 2 6 0 0.457839 -0.402328 1.164239 3 6 0 -0.853495 -0.820603 0.543419 4 6 0 -1.375132 0.191042 -0.409322 5 6 0 -0.457326 1.405270 -0.527616 6 6 0 -0.136412 1.910971 0.863339 7 1 0 -2.375112 -2.303090 0.378423 8 1 0 0.659354 1.170011 2.726411 9 1 0 0.845897 -1.138377 1.890561 10 6 0 -1.446720 -1.982270 0.828997 11 6 0 -2.507563 0.089547 -1.105799 12 1 0 -0.816546 2.182271 -1.231776 13 1 0 -0.287926 2.955780 1.088546 14 1 0 -2.851743 0.843325 -1.800098 15 8 0 0.790866 0.976373 -1.113734 16 16 0 1.629171 -0.260387 -0.298286 17 8 0 1.556339 -1.518368 -1.027406 18 1 0 -1.041613 -2.706233 1.520323 19 1 0 -3.171228 -0.762716 -1.042512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492922 0.000000 3 C 2.461917 1.509956 0.000000 4 C 2.842575 2.487562 1.484334 0.000000 5 C 2.411119 2.639566 2.501715 1.526667 0.000000 6 C 1.342645 2.407286 2.842192 2.472296 1.514422 7 H 4.472706 3.500859 2.130800 2.800214 4.272089 8 H 1.083025 2.225587 3.319143 3.863979 3.448335 9 H 2.188371 1.104491 2.191736 3.462627 3.743810 10 C 3.578493 2.497188 1.335268 2.502368 3.780837 11 C 4.107793 3.766779 2.506837 1.333335 2.503776 12 H 3.379287 3.747679 3.488543 2.225633 1.108427 13 H 2.161302 3.440753 3.857214 3.327071 2.246054 14 H 4.750043 4.614356 3.500532 2.130754 2.769156 15 O 2.852545 2.683446 2.946049 2.409251 1.444116 16 S 2.682670 1.879134 2.680660 3.040058 2.679641 17 O 3.896768 2.693614 2.960011 3.449295 3.585010 18 H 3.949806 2.771846 2.131978 3.496994 4.630324 19 H 4.796908 4.262600 2.808988 2.129917 3.511488 6 7 8 9 10 6 C 0.000000 7 H 4.796377 0.000000 8 H 2.157151 5.175274 0.000000 9 H 3.364319 3.744064 2.462133 0.000000 10 C 4.107969 1.080673 4.239411 2.663675 0.000000 11 C 3.580146 2.818718 5.087494 4.661723 3.026756 12 H 2.219390 5.014014 4.343984 4.851743 4.689062 13 H 1.079491 5.702310 2.601713 4.323298 5.078829 14 H 3.950543 3.856560 5.737927 5.587544 4.107337 15 O 2.375318 4.796335 3.847272 3.674369 4.187429 16 S 3.030091 4.545861 3.483587 2.485042 3.700913 17 O 4.266227 4.248347 4.703521 3.027153 3.560871 18 H 4.750746 1.801299 4.401500 2.481520 1.079892 19 H 4.471127 2.241787 5.710829 4.988119 2.822018 11 12 13 14 15 11 C 0.000000 12 H 2.693493 0.000000 13 H 4.237597 2.502329 0.000000 14 H 1.081061 2.501558 4.402259 0.000000 15 O 3.415576 2.012932 3.151489 3.709097 0.000000 16 S 4.229314 3.580435 3.992780 4.853062 1.702142 17 O 4.371137 4.400804 5.281720 5.060221 2.610964 18 H 4.106326 5.614461 5.728252 5.186630 4.884447 19 H 1.082039 3.775354 5.165467 1.804266 4.327550 16 17 18 19 16 S 0.000000 17 O 1.455829 0.000000 18 H 4.052479 3.827702 0.000000 19 H 4.883650 4.787601 3.857543 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351234 -0.985237 1.704715 2 6 0 -0.457839 0.402328 1.164239 3 6 0 0.853496 0.820603 0.543419 4 6 0 1.375132 -0.191043 -0.409322 5 6 0 0.457325 -1.405270 -0.527616 6 6 0 0.136411 -1.910971 0.863339 7 1 0 2.375113 2.303089 0.378423 8 1 0 -0.659355 -1.170010 2.726411 9 1 0 -0.845896 1.138378 1.890561 10 6 0 1.446721 1.982269 0.828997 11 6 0 2.507563 -0.089548 -1.105799 12 1 0 0.816545 -2.182271 -1.231776 13 1 0 0.287924 -2.955780 1.088546 14 1 0 2.851743 -0.843327 -1.800098 15 8 0 -0.790867 -0.976372 -1.113734 16 16 0 -1.629171 0.260388 -0.298286 17 8 0 -1.556338 1.518369 -1.027406 18 1 0 1.041615 2.706233 1.520323 19 1 0 3.171228 0.762714 -1.042512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567977 1.1202068 0.9695985 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.663735251315 -1.861827378571 3.221444183984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.865189794269 0.760290586023 2.200092562586 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 1.612872817137 1.550714271053 1.026912784768 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 2.598622720538 -0.361018324588 -0.773506780803 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 0.864219336272 -2.655575648375 -0.997050043967 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 0.257779180514 -3.611211673185 1.631473969201 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 4.488313936983 4.352206940760 0.715115531747 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 -1.245999770324 -2.210999279495 5.152169815049 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 -1.598512288586 2.151222064203 3.572642226876 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 2.733906942813 3.745946074117 1.566576994346 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 4.738607292047 -0.169221877489 -2.089657568657 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 1.543045861113 -4.123895157871 -2.327719597700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.544097940164 -5.585614719197 2.057053522410 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 5.389012362648 -1.593656259647 -3.401692532993 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 -1.494521210065 -1.845076338818 -2.104652545522 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 -3.078686648745 0.492062320643 -0.563679149912 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 -2.941052663399 2.869301806973 -1.941516267922 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 1.968366493709 5.114038341929 2.872993802889 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 5.992753369490 1.441321019871 -1.970062470885 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 352.8312688927 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\Alternative\Exo\Product\MIN(PROD-PM6).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) = -0.323587986909E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.91D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.13D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17312 -1.11267 -1.03892 -1.01204 -0.98345 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78176 -0.71130 Alpha occ. eigenvalues -- -0.64586 -0.63742 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54777 -0.52784 -0.51911 -0.50481 -0.49431 Alpha occ. eigenvalues -- -0.47267 -0.46707 -0.45291 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00884 -0.00172 0.01791 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11656 0.12697 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20157 Alpha virt. eigenvalues -- 0.20267 0.20385 0.20430 0.20697 0.20983 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22384 0.22822 Alpha virt. eigenvalues -- 0.23228 0.23516 0.26770 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17312 -1.11267 -1.03892 -1.01204 -0.98345 1 1 C 1S 0.19184 -0.24201 -0.09653 0.42528 -0.11821 2 1PX 0.01448 -0.03864 -0.01896 0.01317 -0.04349 3 1PY 0.03305 0.01112 -0.05245 -0.00775 0.12825 4 1PZ -0.08720 0.08995 0.00066 -0.06075 0.04412 5 2 C 1S 0.28075 -0.14232 -0.20775 0.26617 0.19880 6 1PX 0.00421 -0.07504 -0.09098 -0.02409 0.04863 7 1PY -0.04009 0.08382 -0.03677 -0.11076 0.09272 8 1PZ -0.09240 -0.01363 -0.00236 0.05634 -0.02585 9 3 C 1S 0.20692 -0.17617 -0.39841 -0.10743 0.30620 10 1PX -0.06405 -0.00067 -0.04209 -0.13484 -0.01758 11 1PY -0.05370 0.06567 -0.04442 -0.02504 0.15535 12 1PZ -0.01208 0.01200 -0.01101 0.10160 0.08513 13 4 C 1S 0.17636 -0.24562 -0.24596 -0.37356 -0.20963 14 1PX -0.07430 0.05260 -0.06652 -0.10891 -0.06514 15 1PY -0.00742 0.03888 -0.10344 -0.02027 0.14311 16 1PZ 0.03174 -0.02208 -0.04879 0.09224 0.09323 17 5 C 1S 0.22333 -0.33413 0.13899 -0.14180 -0.26730 18 1PX -0.06382 0.04645 -0.18646 -0.03338 -0.13112 19 1PY 0.07656 -0.04948 -0.00366 -0.08526 0.04364 20 1PZ 0.03629 -0.04557 -0.08125 0.13525 -0.07859 21 6 C 1S 0.17470 -0.27807 0.00480 0.27680 -0.30048 22 1PX -0.01765 0.01198 -0.01514 -0.06679 -0.02351 23 1PY 0.08756 -0.09801 -0.02365 0.08502 -0.02179 24 1PZ -0.02627 0.03718 -0.06068 0.12401 0.02408 25 7 H 1S 0.01768 -0.02298 -0.11713 -0.07409 0.11963 26 8 H 1S 0.04955 -0.06935 -0.03832 0.16652 -0.03880 27 9 H 1S 0.08797 -0.03202 -0.09530 0.10509 0.10472 28 10 C 1S 0.06484 -0.06314 -0.30878 -0.12948 0.35010 29 1PX -0.02941 0.01306 0.04980 -0.01603 -0.06936 30 1PY -0.04167 0.04182 0.11153 0.04103 -0.07943 31 1PZ -0.00973 0.00964 0.02898 0.04090 -0.00382 32 11 C 1S 0.04776 -0.10519 -0.19743 -0.38450 -0.23519 33 1PX -0.03650 0.05628 0.05585 0.10643 0.06224 34 1PY -0.00322 0.01247 -0.02155 0.00542 0.05221 35 1PZ 0.01947 -0.03240 -0.05847 -0.06074 -0.01999 36 12 H 1S 0.05773 -0.11222 0.05485 -0.08312 -0.13203 37 13 H 1S 0.04182 -0.08236 0.00581 0.09553 -0.12748 38 14 H 1S 0.01493 -0.03801 -0.05850 -0.14601 -0.11135 39 15 O 1S 0.30067 -0.21578 0.60739 -0.25983 0.34555 40 1PX 0.03899 -0.12730 0.06896 -0.07621 -0.07503 41 1PY 0.09019 0.06134 0.01326 -0.00356 0.07378 42 1PZ 0.11805 -0.08210 0.09932 -0.00173 0.02976 43 16 S 1S 0.52374 0.27503 0.06833 0.03641 0.07446 44 1PX 0.16448 -0.03633 0.04418 0.00558 0.08389 45 1PY 0.11604 0.25321 -0.13551 0.00445 -0.14269 46 1PZ -0.07556 -0.14137 -0.08498 0.10356 0.03360 47 1D 0 -0.00733 -0.00597 -0.00681 0.00883 0.00347 48 1D+1 0.00526 -0.00466 -0.01418 0.01369 -0.00080 49 1D-1 -0.03235 -0.04494 0.01443 -0.00072 0.03590 50 1D+2 -0.03515 -0.04616 -0.00459 0.00586 0.01425 51 1D-2 -0.01149 0.00763 -0.01861 0.00311 -0.01030 52 17 O 1S 0.39653 0.50342 -0.06001 -0.05317 -0.24197 53 1PX 0.01708 -0.01609 0.00394 0.00012 0.02217 54 1PY -0.20292 -0.19102 -0.00584 0.01455 0.03551 55 1PZ 0.11918 0.11184 -0.02587 0.01018 -0.02475 56 18 H 1S 0.02275 -0.01774 -0.11016 -0.03089 0.14826 57 19 H 1S 0.01418 -0.03212 -0.08920 -0.14881 -0.06590 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78176 -0.71130 1 1 C 1S -0.12161 0.29853 -0.19084 -0.15820 -0.23644 2 1PX 0.06752 0.02288 0.07364 -0.05031 0.09721 3 1PY -0.14758 -0.21893 -0.18227 0.02657 -0.05540 4 1PZ -0.03701 0.03175 -0.12958 -0.05566 -0.15015 5 2 C 1S -0.25444 -0.25334 -0.25997 0.11391 0.14312 6 1PX 0.09743 -0.02570 0.00992 -0.20723 0.15400 7 1PY 0.07330 -0.09296 -0.00746 0.09537 0.20593 8 1PZ -0.00903 0.07617 -0.23579 -0.02929 -0.08235 9 3 C 1S 0.13914 -0.08722 0.10108 -0.23431 0.21440 10 1PX 0.10296 0.17616 0.08182 -0.05760 -0.15820 11 1PY 0.16687 0.16015 -0.08159 0.21378 -0.01218 12 1PZ 0.03967 0.00599 -0.14289 0.11817 0.08618 13 4 C 1S -0.13213 -0.09592 0.13896 -0.23071 -0.18986 14 1PX -0.15575 0.21693 -0.08123 0.10626 0.08223 15 1PY -0.04142 0.10654 0.07005 -0.15820 0.15122 16 1PZ 0.09492 -0.06641 0.12700 -0.15704 0.06380 17 5 C 1S 0.29070 -0.27969 -0.07818 0.18766 -0.12153 18 1PX -0.05528 -0.08626 0.09390 0.02368 -0.15204 19 1PY -0.10887 -0.05103 0.04009 -0.19321 -0.17681 20 1PZ 0.03288 0.04358 0.22745 0.01309 0.11058 21 6 C 1S 0.24497 0.25719 0.20445 0.09812 0.25370 22 1PX 0.04524 -0.09334 0.03749 0.03827 0.04276 23 1PY -0.05214 -0.00857 -0.04219 -0.10107 -0.18154 24 1PZ -0.10935 0.22489 -0.01629 -0.16441 -0.06090 25 7 H 1S 0.14683 0.15805 -0.00967 0.13274 -0.20942 26 8 H 1S -0.07000 0.17009 -0.15511 -0.09680 -0.21099 27 9 H 1S -0.10491 -0.11191 -0.21349 0.12149 0.08070 28 10 C 1S 0.35760 0.25557 -0.04410 0.23130 -0.22786 29 1PX -0.01896 0.05859 0.02282 0.01699 -0.15248 30 1PY -0.02909 0.02637 -0.05063 0.15025 -0.18523 31 1PZ -0.00140 -0.01490 -0.05673 0.06257 -0.01170 32 11 C 1S -0.34266 0.26871 -0.15561 0.18056 0.19702 33 1PX 0.02575 0.05552 -0.06117 0.10995 0.19192 34 1PY 0.00342 0.04791 0.02978 -0.05136 0.06716 35 1PZ -0.01157 -0.00386 0.06936 -0.10108 -0.07686 36 12 H 1S 0.14409 -0.12938 -0.11497 0.16641 -0.05009 37 13 H 1S 0.13055 0.14157 0.11744 0.08669 0.22411 38 14 H 1S -0.14963 0.11620 -0.12191 0.16324 0.13552 39 15 O 1S -0.03096 0.24661 -0.15876 -0.17759 0.10967 40 1PX 0.16298 -0.16521 -0.24897 -0.01006 -0.05333 41 1PY -0.14740 0.05540 0.23807 -0.00785 -0.10408 42 1PZ -0.00909 -0.02206 0.10376 0.08506 -0.01867 43 16 S 1S -0.21767 -0.00712 0.33589 0.32372 -0.13899 44 1PX -0.08084 -0.04408 0.05993 0.02772 0.02146 45 1PY 0.12343 -0.07293 -0.15283 -0.02186 0.03156 46 1PZ -0.08725 -0.13912 -0.05452 0.14796 0.01505 47 1D 0 -0.01270 -0.00579 -0.00593 0.00957 -0.00410 48 1D+1 -0.00633 -0.02017 -0.01355 0.01447 0.00829 49 1D-1 -0.03083 0.00424 0.03084 0.01175 0.00710 50 1D+2 -0.01375 -0.01995 0.00455 0.00801 -0.00040 51 1D-2 0.01014 -0.01280 -0.01621 0.00276 0.00904 52 17 O 1S 0.26604 0.06969 -0.32402 -0.28616 0.10067 53 1PX -0.01781 -0.01654 0.01935 0.00478 0.01583 54 1PY 0.00710 -0.02067 -0.10727 -0.07453 0.07158 55 1PZ -0.00614 -0.03374 0.01864 0.08745 -0.01637 56 18 H 1S 0.15745 0.11009 -0.06694 0.18569 -0.15587 57 19 H 1S -0.14243 0.16722 -0.07954 0.10322 0.18463 11 12 13 14 15 O O O O O Eigenvalues -- -0.64586 -0.63742 -0.61304 -0.59769 -0.55691 1 1 C 1S -0.00891 0.06802 0.12840 -0.07014 -0.03090 2 1PX 0.04004 -0.12360 0.06249 0.08309 -0.07881 3 1PY 0.09740 -0.11905 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1PZ 0.00000 1.64952 43 16 S 1S 0.00000 0.00000 1.85369 44 1PX 0.00000 0.00000 0.00000 1.03423 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76757 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 0.80302 47 1D 0 0.00000 0.06495 48 1D+1 0.00000 0.00000 0.05162 49 1D-1 0.00000 0.00000 0.00000 0.07003 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08337 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 0.09405 52 17 O 1S 0.00000 1.88298 53 1PX 0.00000 0.00000 1.73960 54 1PY 0.00000 0.00000 0.00000 1.41147 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61871 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 0.83918 57 19 H 1S 0.00000 0.83930 Gross orbital populations: 1 1 1 C 1S 1.10957 2 1PX 0.99172 3 1PY 0.94886 4 1PZ 1.04549 5 2 C 1S 1.13441 6 1PX 1.08965 7 1PY 1.06057 8 1PZ 1.13006 9 3 C 1S 1.08587 10 1PX 0.92584 11 1PY 0.95255 12 1PZ 0.94791 13 4 C 1S 1.10901 14 1PX 0.97878 15 1PY 0.97784 16 1PZ 0.98166 17 5 C 1S 1.10020 18 1PX 0.81683 19 1PY 0.97643 20 1PZ 0.95002 21 6 C 1S 1.12911 22 1PX 1.03393 23 1PY 1.07396 24 1PZ 1.01315 25 7 H 1S 0.83723 26 8 H 1S 0.85033 27 9 H 1S 0.82108 28 10 C 1S 1.12037 29 1PX 1.10694 30 1PY 1.04203 31 1PZ 1.09087 32 11 C 1S 1.12115 33 1PX 1.03337 34 1PY 1.12293 35 1PZ 1.03416 36 12 H 1S 0.85109 37 13 H 1S 0.83580 38 14 H 1S 0.84309 39 15 O 1S 1.88042 40 1PX 1.42589 41 1PY 1.61654 42 1PZ 1.64952 43 16 S 1S 1.85369 44 1PX 1.03423 45 1PY 0.76757 46 1PZ 0.80302 47 1D 0 0.06495 48 1D+1 0.05162 49 1D-1 0.07003 50 1D+2 0.08337 51 1D-2 0.09405 52 17 O 1S 1.88298 53 1PX 1.73960 54 1PY 1.41147 55 1PZ 1.61871 56 18 H 1S 0.83918 57 19 H 1S 0.83930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047290 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843480 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250149 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 0.837227 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850331 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821081 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360211 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311615 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851086 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 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843088 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572372 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.822523 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652756 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839183 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 0.839303 Mulliken charges: 1 1 C -0.095636 2 C -0.414692 3 C 0.087828 4 C -0.047290 5 C 0.156520 6 C -0.250149 7 H 0.162773 8 H 0.149669 9 H 0.178919 10 C -0.360211 11 C -0.311615 12 H 0.148914 13 H 0.164195 14 H 0.156912 15 O -0.572372 16 S 1.177477 17 O -0.652756 18 H 0.160817 19 H 0.160697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054034 2 C -0.235773 3 C 0.087828 4 C -0.047290 5 C 0.305434 6 C -0.085954 10 C -0.036621 11 C 0.005994 15 O -0.572372 16 S 1.177477 17 O -0.652756 APT charges: 1 1 C -0.051625 2 C -0.547118 3 C 0.177961 4 C -0.047162 5 C 0.368556 6 C -0.365450 7 H 0.175477 8 H 0.173206 9 H 0.170799 10 C -0.468977 11 C -0.393065 12 H 0.104667 13 H 0.202670 14 H 0.202077 15 O -0.773035 16 S 1.409629 17 O -0.714644 18 H 0.205965 19 H 0.170075 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121581 2 C -0.376319 3 C 0.177961 4 C -0.047162 5 C 0.473223 6 C -0.162780 10 C -0.087535 11 C -0.020913 15 O -0.773035 16 S 1.409629 17 O -0.714644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7525 Y= -1.5147 Z= 3.5015 Tot= 3.8886 N-N= 3.528312688927D+02 E-N=-6.337344885002D+02 KE=-3.453684233245D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173118 -0.998769 2 O -1.112671 -0.981560 3 O -1.038921 -0.956354 4 O -1.012041 -1.001020 5 O -0.983455 -0.946003 6 O -0.903101 -0.878588 7 O -0.865722 -0.847369 8 O -0.798878 -0.728288 9 O -0.781763 -0.749465 10 O -0.711298 -0.715794 11 O -0.645856 -0.621753 12 O -0.637419 -0.550936 13 O -0.613041 -0.595440 14 O -0.597691 -0.544851 15 O -0.556912 -0.514850 16 O -0.547773 -0.455857 17 O -0.527835 -0.491436 18 O -0.519112 -0.510235 19 O -0.504808 -0.471501 20 O -0.494306 -0.421258 21 O -0.472666 -0.400582 22 O -0.467074 -0.398252 23 O -0.452908 -0.421695 24 O -0.433326 -0.421704 25 O -0.409200 -0.345609 26 O -0.397229 -0.289708 27 O -0.387883 -0.366426 28 O -0.360104 -0.364183 29 O -0.321852 -0.278935 30 V -0.008836 -0.212820 31 V -0.001721 -0.250456 32 V 0.017909 -0.189983 33 V 0.034456 -0.194833 34 V 0.041637 -0.142647 35 V 0.063330 -0.236758 36 V 0.113750 -0.216507 37 V 0.116556 -0.147294 38 V 0.126968 -0.230024 39 V 0.135476 -0.201812 40 V 0.136043 -0.215787 41 V 0.148338 -0.241096 42 V 0.183333 -0.238034 43 V 0.188815 -0.256881 44 V 0.201569 -0.213328 45 V 0.202669 -0.185875 46 V 0.203855 -0.173598 47 V 0.204296 -0.194615 48 V 0.206970 -0.168803 49 V 0.209829 -0.164944 50 V 0.211847 -0.214408 51 V 0.213487 -0.223708 52 V 0.221158 -0.246290 53 V 0.223842 -0.241907 54 V 0.228215 -0.129162 55 V 0.232280 -0.122894 56 V 0.235159 -0.246275 57 V 0.267698 -0.036066 Total kinetic energy from orbitals=-3.453684233245D+01 Exact polarizability: 89.093 -7.412 110.084 -9.805 12.817 79.890 Approx polarizability: 63.201 -7.745 92.973 -9.984 9.864 63.921 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9658 -1.4080 -0.5497 0.0465 0.1316 0.3217 Low frequencies --- 55.6030 111.0573 177.4976 Diagonal vibrational polarizability: 31.2663004 11.5882532 24.4139399 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 -- 55.6030 111.0572 177.4976 Red. masses -- 4.0856 6.3262 5.3486 Frc consts -- 0.0074 0.0460 0.0993 IR Inten -- 0.3190 4.3201 4.9965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 2 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 3 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 4 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 5 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 6 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 7 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 8 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 9 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 11 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 12 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 13 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 14 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 15 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 16 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 17 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 18 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 19 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 4 5 6 A A A Frequencies -- 226.3699 293.3052 302.7879 Red. masses -- 7.0710 6.4129 3.2806 Frc consts -- 0.2135 0.3250 0.1772 IR Inten -- 14.5459 5.3124 5.5242 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 2 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 4 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.02 0.03 0.01 5 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 6 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 7 1 0.05 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 8 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 9 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 10 6 -0.01 -0.09 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 11 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 12 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 13 1 0.46 0.13 0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 14 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 15 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 16 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 17 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 18 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 19 1 0.05 -0.10 0.03 0.04 -0.15 -0.26 0.10 -0.35 -0.25 7 8 9 A A A Frequencies -- 345.4378 363.7206 392.4438 Red. masses -- 3.5144 6.8651 2.6569 Frc consts -- 0.2471 0.5351 0.2411 IR Inten -- 0.8911 35.0367 2.4957 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 -0.13 0.02 0.02 -0.06 -0.08 -0.05 2 6 -0.04 -0.04 0.06 -0.17 -0.01 -0.05 -0.06 -0.02 0.06 3 6 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 4 6 -0.09 -0.07 0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 5 6 -0.09 -0.06 0.01 0.05 0.02 0.03 0.03 0.08 0.00 6 6 0.02 -0.03 0.05 0.16 0.10 0.10 0.13 0.00 -0.02 7 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 8 1 0.60 0.06 0.26 -0.19 0.02 -0.01 -0.18 -0.18 -0.10 9 1 -0.11 -0.06 0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 10 6 0.05 -0.08 -0.09 -0.03 -0.19 -0.07 0.14 0.04 -0.08 11 6 -0.09 0.10 0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 12 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 13 1 0.13 -0.01 0.07 0.51 0.18 0.22 0.30 0.02 -0.03 14 1 0.02 0.21 0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 15 8 0.04 0.10 -0.13 0.17 0.26 -0.04 0.02 0.01 0.00 16 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 17 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 18 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 0.38 0.22 -0.13 19 1 -0.20 0.18 0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 10 11 12 A A A Frequencies -- 445.4035 470.6788 512.1881 Red. masses -- 3.3262 2.9832 3.6203 Frc consts -- 0.3888 0.3894 0.5596 IR Inten -- 12.2404 7.9536 10.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.22 2 6 0.02 0.00 -0.09 -0.01 0.05 0.05 0.04 -0.10 0.14 3 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 4 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 5 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 6 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.08 0.08 0.03 7 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.27 0.13 -0.45 8 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 9 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 11 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 13 1 -0.10 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 14 1 -0.23 0.23 -0.39 -0.19 0.26 -0.36 0.02 0.01 -0.14 15 8 -0.06 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 16 16 -0.14 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 17 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 18 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 19 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 13 14 15 A A A Frequencies -- 562.0062 614.5799 618.2960 Red. masses -- 2.7350 1.8413 1.2960 Frc consts -- 0.5090 0.4098 0.2919 IR Inten -- 9.0271 6.3140 5.1648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 -0.02 0.00 0.02 2 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 0.02 0.00 0.04 3 6 0.15 0.05 0.00 0.00 0.05 -0.06 0.03 -0.03 0.05 4 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 0.05 -0.03 0.04 5 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 -0.02 0.03 -0.03 6 6 0.07 -0.08 0.11 0.00 -0.03 0.07 0.02 0.06 -0.02 7 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 0.03 -0.02 0.04 8 1 -0.24 0.02 -0.04 -0.12 -0.05 0.08 -0.02 -0.05 0.01 9 1 0.14 -0.04 -0.08 0.05 -0.10 0.00 0.01 0.02 0.02 10 6 0.06 0.12 0.03 0.03 0.03 0.00 0.00 0.00 0.00 11 6 -0.03 0.02 0.04 0.04 0.01 -0.01 0.01 0.00 -0.01 12 1 -0.13 -0.06 0.07 0.00 0.02 0.12 -0.05 0.04 -0.05 13 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 0.11 0.07 -0.03 14 1 0.12 0.07 0.07 0.03 0.01 -0.01 0.34 -0.29 0.47 15 8 -0.02 0.05 -0.09 -0.03 -0.02 -0.07 -0.06 -0.01 -0.03 16 16 -0.07 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.16 -0.16 0.39 -0.28 0.29 -0.45 -0.07 0.05 -0.10 19 1 -0.14 0.11 0.10 0.09 -0.03 0.05 -0.34 0.32 -0.54 16 17 18 A A A Frequencies -- 630.4532 698.0584 751.3126 Red. masses -- 6.4493 3.5326 4.8003 Frc consts -- 1.5103 1.0142 1.5965 IR Inten -- 59.7467 47.3361 3.1196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.04 0.03 0.00 0.01 0.04 -0.06 2 6 0.07 0.04 0.06 0.15 0.10 0.28 -0.05 -0.01 -0.15 3 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 0.18 -0.17 0.28 4 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 -0.21 0.17 -0.27 5 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 0.04 -0.02 0.01 6 6 0.04 0.00 -0.02 0.06 0.05 -0.03 -0.03 -0.05 0.02 7 1 0.16 -0.04 0.33 0.14 -0.01 0.32 -0.03 -0.02 -0.07 8 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 0.25 0.22 0.05 9 1 0.04 0.06 -0.01 0.30 0.07 0.34 -0.16 0.04 -0.23 10 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 11 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 -0.02 -0.01 0.04 12 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 0.08 -0.05 0.06 13 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 -0.13 -0.05 0.06 14 1 0.05 0.10 -0.01 0.04 0.03 0.02 0.20 -0.22 0.37 15 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 0.10 0.03 0.07 16 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 -0.01 0.00 0.02 17 8 0.00 -0.09 0.03 0.01 0.03 -0.02 0.01 0.00 0.01 18 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 -0.21 0.19 -0.34 19 1 -0.11 0.03 0.23 -0.07 -0.02 0.18 -0.02 -0.01 0.02 19 20 21 A A A Frequencies -- 821.3308 837.6063 864.4864 Red. masses -- 2.3193 3.9189 1.8652 Frc consts -- 0.9218 1.6199 0.8213 IR Inten -- 14.0246 3.1146 15.1076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 3 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 4 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 5 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 6 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 7 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 8 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 11 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 12 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 13 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 14 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 15 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 16 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 19 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 22 23 24 A A A Frequencies -- 932.0672 948.8213 966.8641 Red. masses -- 1.7883 1.5848 1.5878 Frc consts -- 0.9154 0.8406 0.8746 IR Inten -- 7.2764 9.8341 3.2059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 2 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 3 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 5 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 6 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 7 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 8 1 0.18 -0.05 0.01 0.12 -0.10 0.05 0.63 0.19 0.22 9 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 11 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 12 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 13 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 14 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 15 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 16 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 19 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 25 26 27 A A A Frequencies -- 1029.5971 1035.8139 1042.0247 Red. masses -- 1.3844 3.1573 1.4135 Frc consts -- 0.8647 1.9959 0.9043 IR Inten -- 15.0762 67.6608 131.9492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 0.01 0.01 0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 3 6 0.03 -0.03 0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 4 6 -0.01 0.00 -0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 5 6 -0.03 0.01 -0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 6 6 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.01 -0.01 7 1 0.34 -0.30 0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 8 1 0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 9 1 -0.05 0.04 -0.06 -0.15 -0.06 -0.09 0.05 -0.03 0.06 10 6 -0.09 0.07 -0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 11 6 0.02 -0.02 0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 12 1 -0.03 -0.01 0.00 0.45 0.13 0.00 -0.09 -0.10 0.10 13 1 -0.01 -0.02 -0.04 0.09 0.11 0.44 -0.01 -0.01 -0.11 14 1 -0.10 0.07 -0.13 0.00 0.26 -0.33 -0.37 0.26 -0.45 15 8 0.02 -0.01 0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 16 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 17 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 18 1 0.34 -0.28 0.50 -0.08 -0.10 0.02 -0.08 0.11 -0.15 19 1 -0.08 0.08 -0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 28 29 30 A A A Frequencies -- 1060.9227 1074.0716 1091.9779 Red. masses -- 2.0640 2.3343 1.9746 Frc consts -- 1.3688 1.5866 1.3873 IR Inten -- 9.5013 138.1053 119.2313 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 2 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 3 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 6 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 7 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 8 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 9 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.44 -0.64 10 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 11 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 12 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 13 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 14 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 15 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 16 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 17 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 18 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 19 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1118.4815 1145.9503 1195.4598 Red. masses -- 1.7398 1.1679 1.4560 Frc consts -- 1.2823 0.9036 1.2260 IR Inten -- 52.2548 3.5880 5.9241 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 3 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.04 5 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 6 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 7 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 8 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 9 1 0.74 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 10 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 12 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.71 0.30 0.06 13 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.08 14 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.14 -0.08 0.05 15 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.03 0.01 16 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 19 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.11 -0.06 -0.12 34 35 36 A A A Frequencies -- 1198.6122 1225.4837 1257.9299 Red. masses -- 1.5060 2.2672 1.8280 Frc consts -- 1.2747 2.0061 1.7043 IR Inten -- 20.6649 13.8996 41.9775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 3 6 -0.05 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 4 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 5 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 6 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 7 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 8 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 9 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 11 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 12 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 13 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 14 1 0.15 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 15 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 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 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 19 1 -0.03 0.02 0.01 -0.10 0.05 0.06 -0.02 0.01 0.01 37 38 39 A A A Frequencies -- 1311.3184 1312.6871 1330.4620 Red. masses -- 2.2630 2.4167 1.1561 Frc consts -- 2.2927 2.4536 1.2058 IR Inten -- 16.4944 0.1693 18.1579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 2 6 0.01 -0.13 0.02 -0.09 -0.03 0.08 0.03 0.03 -0.02 3 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 4 6 0.00 0.00 0.01 0.06 0.20 0.08 0.04 0.02 -0.01 5 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 6 6 -0.05 -0.04 0.18 0.00 -0.01 0.01 0.00 0.01 -0.01 7 1 0.00 0.14 0.09 0.03 -0.42 -0.26 -0.05 0.43 0.28 8 1 0.18 -0.60 -0.12 -0.05 0.12 0.00 0.01 -0.03 0.00 9 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 10 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.04 -0.01 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 12 1 0.04 -0.02 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 13 1 0.22 -0.13 -0.59 0.04 -0.04 -0.19 0.00 0.00 0.00 14 1 0.03 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 15 8 0.00 0.00 0.00 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 19 1 0.01 -0.01 -0.02 -0.37 0.26 0.41 -0.28 0.23 0.33 40 41 42 A A A Frequencies -- 1350.8340 1736.9612 1791.0148 Red. masses -- 1.4498 8.5739 9.7405 Frc consts -- 1.5587 15.2408 18.4090 IR Inten -- 40.1820 6.4316 6.4972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 0.02 0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 3 6 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 4 6 -0.01 0.10 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.13 5 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 8 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 9 1 -0.14 -0.11 0.06 -0.03 -0.16 0.17 0.09 0.06 -0.03 10 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 11 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 12 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 14 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 15 8 0.00 0.00 0.00 0.01 -0.01 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 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 19 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 43 44 45 A A A Frequencies -- 1803.4550 2705.4342 2720.2273 Red. masses -- 9.9235 1.0676 1.0705 Frc consts -- 19.0162 4.6039 4.6669 IR Inten -- 0.5134 55.5562 39.9980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 3 6 0.09 0.29 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.53 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 6 -0.09 -0.20 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 11 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.04 -0.03 -0.33 0.70 0.62 0.02 -0.03 -0.03 13 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 14 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 15 8 -0.01 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 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 19 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.6927 2729.4059 2757.8985 Red. masses -- 1.0944 1.0934 1.0722 Frc consts -- 4.7833 4.7990 4.8051 IR Inten -- 78.7756 75.9683 100.3956 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 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 7 1 0.10 0.04 -0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 8 1 0.00 0.00 0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 9 1 0.03 -0.06 -0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 10 6 -0.01 0.00 0.01 -0.06 0.02 0.05 0.00 0.00 0.00 11 6 0.02 0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.03 -0.07 -0.06 -0.01 0.02 0.01 0.00 0.01 0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 14 1 0.25 -0.43 -0.43 -0.05 0.08 0.08 0.00 0.00 0.00 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 0.03 -0.07 -0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 19 1 -0.47 -0.54 -0.01 0.08 0.09 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9432 2781.0306 2789.7424 Red. masses -- 1.0820 1.0554 1.0549 Frc consts -- 4.9017 4.8094 4.8370 IR Inten -- 157.5411 169.2172 124.3968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.01 -0.02 0.25 0.09 -0.12 0.52 0.18 -0.25 8 1 0.13 0.07 -0.43 0.01 0.00 -0.03 -0.02 -0.01 0.05 9 1 0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 0.03 0.03 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 11 6 -0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 12 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.01 13 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 0.01 -0.07 0.01 14 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 0.10 -0.22 -0.20 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 0.02 0.02 -0.12 0.22 0.21 -0.24 0.44 0.42 19 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 0.19 0.24 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 1330.147601611.078541861.32836 X 0.99510 0.07542 -0.06389 Y -0.07207 0.99598 0.05322 Z 0.06764 -0.04835 0.99654 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05376 0.04653 Rotational constants (GHZ): 1.35680 1.12021 0.96960 Zero-point vibrational energy 353112.5 (Joules/Mol) 84.39592 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.00 159.79 255.38 325.70 422.00 (Kelvin) 435.64 497.01 523.31 564.64 640.84 677.20 736.92 808.60 884.24 889.59 907.08 1004.35 1080.97 1181.71 1205.13 1243.80 1341.04 1365.14 1391.10 1481.36 1490.30 1499.24 1526.43 1545.35 1571.11 1609.24 1648.76 1720.00 1724.53 1763.20 1809.88 1886.69 1888.66 1914.24 1943.55 2499.10 2576.87 2594.77 3892.51 3913.80 3918.78 3927.00 3968.00 3989.64 4001.28 4013.81 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099662 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112673 Sum of electronic and thermal Free Energies= 0.067303 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.488 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.639 32.013 24.454 Vibration 1 0.596 1.975 4.607 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.355 Vibration 4 0.650 1.801 1.908 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.401 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.144116D-45 -45.841288 -105.553467 Total V=0 0.105022D+17 16.021280 36.890361 Vib (Bot) 0.235468D-59 -59.628069 -137.298702 Vib (Bot) 1 0.371571D+01 0.570042 1.312570 Vib (Bot) 2 0.184378D+01 0.265710 0.611820 Vib (Bot) 3 0.113254D+01 0.054053 0.124462 Vib (Bot) 4 0.871445D+00 -0.059760 -0.137602 Vib (Bot) 5 0.650814D+00 -0.186543 -0.429531 Vib (Bot) 6 0.627097D+00 -0.202665 -0.466654 Vib (Bot) 7 0.535678D+00 -0.271096 -0.624222 Vib (Bot) 8 0.502680D+00 -0.298708 -0.687802 Vib (Bot) 9 0.456668D+00 -0.340399 -0.783798 Vib (Bot) 10 0.386448D+00 -0.412909 -0.950758 Vib (Bot) 11 0.358159D+00 -0.445924 -1.026779 Vib (Bot) 12 0.317397D+00 -0.498397 -1.147602 Vib (Bot) 13 0.276009D+00 -0.559077 -1.287323 Vib (Bot) 14 0.239312D+00 -0.621035 -1.429986 Vib (Bot) 15 0.236947D+00 -0.625348 -1.439917 Vib (V=0) 0.171593D+03 2.234500 5.145126 Vib (V=0) 1 0.424920D+01 0.628307 1.446731 Vib (V=0) 2 0.241038D+01 0.382085 0.879783 Vib (V=0) 3 0.173800D+01 0.240050 0.552735 Vib (V=0) 4 0.150470D+01 0.177449 0.408592 Vib (V=0) 5 0.132071D+01 0.120806 0.278167 Vib (V=0) 6 0.130203D+01 0.114621 0.263924 Vib (V=0) 7 0.123277D+01 0.090882 0.209263 Vib (V=0) 8 0.120900D+01 0.082428 0.189797 Vib (V=0) 9 0.117716D+01 0.070836 0.163105 Vib (V=0) 10 0.113194D+01 0.053822 0.123929 Vib (V=0) 11 0.111504D+01 0.047292 0.108893 Vib (V=0) 12 0.109223D+01 0.038316 0.088225 Vib (V=0) 13 0.107112D+01 0.029839 0.068707 Vib (V=0) 14 0.105432D+01 0.022972 0.052896 Vib (V=0) 15 0.105330D+01 0.022553 0.051931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714934D+06 5.854266 13.479946 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009029 -0.000044370 -0.000028379 2 6 -0.000045927 0.000016833 0.000018766 3 6 0.000038439 0.000039902 0.000000410 4 6 -0.000035242 0.000005801 -0.000005510 5 6 0.000016483 0.000013634 -0.000030507 6 6 -0.000004936 0.000024422 0.000004573 7 1 -0.000001637 -0.000004251 -0.000002985 8 1 0.000009932 0.000009929 0.000001033 9 1 0.000007682 0.000001448 -0.000006064 10 6 -0.000000012 -0.000034786 0.000006893 11 6 -0.000006706 0.000008071 0.000011405 12 1 0.000002912 -0.000002826 0.000008176 13 1 0.000000942 -0.000014825 0.000007353 14 1 0.000002243 -0.000002878 0.000001589 15 8 -0.000000129 -0.000023459 0.000014795 16 16 0.000030703 0.000066784 0.000036775 17 8 -0.000003563 -0.000057310 -0.000041272 18 1 -0.000005167 0.000000033 0.000005154 19 1 0.000003012 -0.000002153 -0.000002205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066784 RMS 0.000021684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070370 RMS 0.000010772 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03560 0.03867 0.04373 0.04505 0.04939 Eigenvalues --- 0.05623 0.05752 0.08012 0.08482 0.08548 Eigenvalues --- 0.08720 0.09493 0.09669 0.09930 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14379 0.15114 Eigenvalues --- 0.15568 0.16563 0.20019 0.25076 0.25909 Eigenvalues --- 0.26107 0.26826 0.26916 0.27070 0.27924 Eigenvalues --- 0.28085 0.28590 0.30255 0.32563 0.34545 Eigenvalues --- 0.36378 0.43386 0.48708 0.64548 0.77306 Eigenvalues --- 0.78146 Angle between quadratic step and forces= 77.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00143452 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82121 -0.00003 0.00000 -0.00013 -0.00013 2.82109 R2 2.53723 0.00000 0.00000 0.00002 0.00002 2.53725 R3 2.04662 0.00001 0.00000 0.00004 0.00004 2.04666 R4 2.85340 -0.00002 0.00000 -0.00010 -0.00010 2.85330 R5 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R6 3.55105 0.00002 0.00000 0.00011 0.00011 3.55116 R7 2.80498 0.00001 0.00000 0.00003 0.00003 2.80502 R8 2.52329 0.00004 0.00000 0.00007 0.00007 2.52336 R9 2.88498 0.00002 0.00000 0.00006 0.00006 2.88504 R10 2.51964 0.00000 0.00000 -0.00002 -0.00002 2.51962 R11 2.86184 0.00000 0.00000 0.00004 0.00004 2.86189 R12 2.09462 -0.00001 0.00000 -0.00004 -0.00004 2.09459 R13 2.72898 0.00000 0.00000 -0.00007 -0.00007 2.72892 R14 2.03994 -0.00001 0.00000 -0.00006 -0.00006 2.03988 R15 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04291 0.00000 0.00000 -0.00002 -0.00002 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 3.21658 -0.00001 0.00000 -0.00002 -0.00002 3.21656 R20 2.75112 0.00007 0.00000 0.00013 0.00013 2.75125 A1 2.02628 0.00001 0.00000 0.00010 0.00010 2.02638 A2 2.07120 0.00000 0.00000 0.00005 0.00005 2.07125 A3 2.18568 -0.00001 0.00000 -0.00015 -0.00015 2.18553 A4 1.92228 0.00000 0.00000 0.00029 0.00029 1.92258 A5 1.98931 0.00000 0.00000 0.00004 0.00004 1.98935 A6 1.82975 -0.00001 0.00000 -0.00024 -0.00024 1.82951 A7 1.97241 0.00000 0.00000 0.00005 0.00005 1.97246 A8 1.81550 0.00001 0.00000 -0.00009 -0.00009 1.81540 A9 1.92106 -0.00001 0.00000 -0.00008 -0.00008 1.92098 A10 1.96093 0.00001 0.00000 0.00011 0.00011 1.96104 A11 2.13992 -0.00001 0.00000 -0.00010 -0.00010 2.13983 A12 2.18228 0.00001 0.00000 -0.00002 -0.00002 2.18226 A13 1.96116 -0.00001 0.00000 -0.00010 -0.00011 1.96106 A14 2.19183 0.00000 0.00000 0.00004 0.00004 2.19187 A15 2.13018 0.00001 0.00000 0.00007 0.00007 2.13025 A16 1.89844 -0.00001 0.00000 -0.00035 -0.00035 1.89809 A17 1.99536 0.00000 0.00000 0.00005 0.00005 1.99541 A18 1.89110 0.00001 0.00000 0.00022 0.00022 1.89132 A19 2.00213 0.00000 0.00000 0.00003 0.00003 2.00216 A20 1.86376 -0.00001 0.00000 0.00013 0.00013 1.86389 A21 1.80335 0.00001 0.00000 -0.00004 -0.00004 1.80332 A22 2.00677 -0.00001 0.00000 -0.00007 -0.00007 2.00670 A23 2.19886 -0.00001 0.00000 -0.00006 -0.00006 2.19880 A24 2.07724 0.00001 0.00000 0.00013 0.00013 2.07737 A25 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15408 A26 2.15735 0.00000 0.00000 0.00003 0.00003 2.15738 A27 1.97161 0.00000 0.00000 -0.00002 -0.00002 1.97159 A28 2.15652 0.00000 0.00000 0.00001 0.00001 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A31 2.03425 0.00001 0.00000 0.00021 0.00021 2.03446 A32 1.69184 -0.00001 0.00000 -0.00012 -0.00012 1.69172 A33 1.86851 0.00001 0.00000 0.00010 0.00010 1.86861 A34 1.94258 0.00000 0.00000 -0.00015 -0.00015 1.94242 D1 -0.88565 0.00000 0.00000 0.00025 0.00025 -0.88540 D2 -3.12365 -0.00001 0.00000 -0.00010 -0.00010 -3.12375 D3 1.05780 0.00001 0.00000 0.00015 0.00015 1.05795 D4 2.24932 0.00000 0.00000 0.00055 0.00055 2.24987 D5 0.01131 0.00000 0.00000 0.00020 0.00020 0.01152 D6 -2.09042 0.00001 0.00000 0.00045 0.00045 -2.08997 D7 -0.03645 0.00000 0.00000 0.00014 0.00014 -0.03630 D8 3.13284 0.00000 0.00000 -0.00005 -0.00005 3.13278 D9 3.11226 0.00000 0.00000 -0.00018 -0.00018 3.11209 D10 -0.00164 0.00000 0.00000 -0.00037 -0.00037 -0.00201 D11 0.87421 0.00000 0.00000 -0.00139 -0.00139 0.87282 D12 -2.27811 0.00000 0.00000 -0.00170 -0.00170 -2.27981 D13 3.12146 0.00000 0.00000 -0.00106 -0.00106 3.12040 D14 -0.03086 0.00000 0.00000 -0.00137 -0.00137 -0.03223 D15 -1.07849 0.00000 0.00000 -0.00119 -0.00119 -1.07968 D16 2.05238 0.00000 0.00000 -0.00150 -0.00150 2.05088 D17 -0.93740 -0.00001 0.00000 -0.00067 -0.00067 -0.93807 D18 -2.94177 0.00000 0.00000 -0.00048 -0.00048 -2.94225 D19 1.08150 0.00000 0.00000 -0.00048 -0.00048 1.08102 D20 -0.92287 0.00000 0.00000 -0.00029 -0.00029 -0.92316 D21 -3.08384 0.00000 0.00000 -0.00052 -0.00052 -3.08435 D22 1.19498 0.00001 0.00000 -0.00033 -0.00033 1.19465 D23 0.00039 0.00001 0.00000 0.00188 0.00188 0.00226 D24 3.13833 0.00000 0.00000 0.00237 0.00237 3.14070 D25 -3.13017 0.00001 0.00000 0.00220 0.00220 -3.12798 D26 0.00777 0.00000 0.00000 0.00269 0.00269 0.01046 D27 -3.12042 0.00000 0.00000 0.00046 0.00046 -3.11996 D28 0.00216 0.00001 0.00000 0.00049 0.00049 0.00265 D29 0.00906 0.00000 0.00000 0.00011 0.00011 0.00917 D30 3.13163 0.00001 0.00000 0.00014 0.00014 3.13177 D31 -0.87851 0.00000 0.00000 -0.00139 -0.00139 -0.87990 D32 -3.14153 0.00000 0.00000 -0.00117 -0.00117 3.14049 D33 1.14134 -0.00001 0.00000 -0.00130 -0.00130 1.14004 D34 2.26659 0.00000 0.00000 -0.00186 -0.00186 2.26472 D35 0.00357 0.00000 0.00000 -0.00164 -0.00164 0.00193 D36 -1.99675 -0.00001 0.00000 -0.00177 -0.00177 -1.99852 D37 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 18:34:41 2018.