Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040194/Gau-89798.inp" -scrdir="/home/scan-user-1/run/10040194/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 89799. 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: ES64L-G09RevD.01 24-Apr-2013 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.433019.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -1.30137 -0.20546 -0.00269 C -2.44292 -0.66105 0.56786 C -3.4471 0.25346 1.10479 C -3.18426 1.68081 0.99352 C -1.95496 2.10806 0.34138 C -1.04844 1.2136 -0.12303 H -4.88874 -1.27839 1.54937 H -0.54444 -0.88947 -0.38666 H -2.64269 -1.72733 0.66341 C -4.65088 -0.22373 1.56065 C -4.14736 2.60176 1.34076 H -1.78671 3.18186 0.25215 H -0.12039 1.52907 -0.59381 S -6.0363 0.73258 -0.14993 H -4.06247 3.64822 1.06877 H -4.93738 2.40294 2.05695 H -5.28312 0.32241 2.25002 O -5.49524 2.08299 -0.04275 O -7.30322 0.23935 0.28312 Add virtual bond connecting atoms O18 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3771 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3556 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.0 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.4587 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.4268 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8096 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4877 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7028 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5669 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3765 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0462 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5008 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4861 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6397 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3295 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6792 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4843 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6387 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1249 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2324 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1267 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.027 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8461 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9048 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 123.2237 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 111.7191 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 121.8236 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.5932 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 97.091 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 113.5437 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 97.4429 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 85.3166 calculate D2E/DX2 analytically ! ! A28 A(18,14,19) 128.8333 calculate D2E/DX2 analytically ! ! A29 A(11,18,14) 122.7466 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1932 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9862 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8681 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0751 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2423 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6435 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8168 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2974 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5981 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6966 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4411 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4604 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8738 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.7451 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1402 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2688 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.7574 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 159.0138 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 173.5656 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) -28.178 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.837 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8887 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7248 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 7.0009 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,15) -166.4449 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 25.9759 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -63.0989 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 5.2511 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -162.3281 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 108.5971 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2973 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8214 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.458 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4233 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,14) 57.7794 calculate D2E/DX2 analytically ! ! D36 D(15,11,18,14) -178.7069 calculate D2E/DX2 analytically ! ! D37 D(16,11,18,14) -65.5351 calculate D2E/DX2 analytically ! ! D38 D(19,14,18,11) 102.2422 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301370 -0.205462 -0.002690 2 6 0 -2.442922 -0.661048 0.567856 3 6 0 -3.447097 0.253464 1.104788 4 6 0 -3.184257 1.680811 0.993524 5 6 0 -1.954961 2.108061 0.341375 6 6 0 -1.048438 1.213600 -0.123035 7 1 0 -4.888737 -1.278393 1.549372 8 1 0 -0.544440 -0.889471 -0.386656 9 1 0 -2.642692 -1.727327 0.663408 10 6 0 -4.650878 -0.223730 1.560651 11 6 0 -4.147363 2.601759 1.340763 12 1 0 -1.786715 3.181859 0.252152 13 1 0 -0.120388 1.529073 -0.593807 14 16 0 -6.036298 0.732579 -0.149929 15 1 0 -4.062474 3.648220 1.068771 16 1 0 -4.937378 2.402938 2.056950 17 1 0 -5.283117 0.322405 2.250022 18 8 0 -5.495240 2.082994 -0.042751 19 8 0 -7.303218 0.239346 0.283118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355073 0.000000 3 C 2.457898 1.460478 0.000000 4 C 2.845300 2.493005 1.455604 0.000000 5 C 2.428570 2.820880 2.499760 1.455682 0.000000 6 C 1.446442 2.436436 2.860590 2.454936 1.355552 7 H 4.053305 2.706751 2.150016 3.459929 4.640514 8 H 1.090065 2.137172 3.457763 3.934448 3.391872 9 H 2.135159 1.089031 2.182983 3.466652 3.909844 10 C 3.696427 2.460073 1.372812 2.469795 3.767207 11 C 4.217230 3.761438 2.461818 1.377060 2.459500 12 H 3.431392 3.911293 3.472658 2.180803 1.090555 13 H 2.180080 3.397095 3.947074 3.453974 2.139030 14 S 4.829197 3.920429 2.916818 3.215706 4.334817 15 H 4.860307 4.630729 3.450269 2.155835 2.709761 16 H 4.926096 4.222289 2.783485 2.173885 3.453254 17 H 4.605178 3.444353 2.165013 2.798083 4.231799 18 O 4.777780 4.149609 2.976393 2.564422 3.561145 19 O 6.025091 4.951188 3.942716 4.421350 5.665628 6 7 8 9 10 6 C 0.000000 7 H 4.873897 0.000000 8 H 2.178627 4.772042 0.000000 9 H 3.436450 2.455849 2.491445 0.000000 10 C 4.228273 1.081211 4.593261 2.664331 0.000000 11 C 3.697706 3.955848 5.306008 4.632907 2.878414 12 H 2.135383 5.585622 4.304306 5.000194 4.638279 13 H 1.087394 5.933990 2.464160 4.306594 5.314071 14 S 5.011073 2.872025 5.731282 4.269569 2.400000 15 H 4.053664 5.018486 5.923299 5.574640 3.947171 16 H 4.614186 3.716477 6.009082 4.926117 2.688453 17 H 4.935396 1.791368 5.556597 3.700080 1.083154 18 O 4.531704 3.768504 5.784828 4.811885 2.933397 19 O 6.343217 3.120360 6.885049 5.072763 2.980174 11 12 13 14 15 11 C 0.000000 12 H 2.663503 0.000000 13 H 4.594534 2.494793 0.000000 14 S 3.046978 4.921341 5.985768 0.000000 15 H 1.084558 2.462405 4.774410 3.725879 0.000000 16 H 1.084701 3.713582 5.567185 2.977925 1.814575 17 H 2.704098 4.938906 6.016409 2.548586 3.734484 18 O 2.000000 3.879127 5.431347 1.458716 2.395461 19 O 4.081547 6.252291 7.350200 1.426848 4.768657 16 17 18 19 16 H 0.000000 17 H 2.117883 0.000000 18 O 2.195978 2.898530 0.000000 19 O 3.663988 2.820712 2.602693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747472 -1.092894 -0.469550 2 6 0 1.605920 -1.548480 0.100996 3 6 0 0.601745 -0.633968 0.637928 4 6 0 0.864585 0.793379 0.526664 5 6 0 2.093881 1.220629 -0.125485 6 6 0 3.000404 0.326168 -0.589895 7 1 0 -0.839895 -2.165825 1.082512 8 1 0 3.504402 -1.776903 -0.853516 9 1 0 1.406150 -2.614759 0.196548 10 6 0 -0.602036 -1.111162 1.093791 11 6 0 -0.098521 1.714327 0.873903 12 1 0 2.262127 2.294427 -0.214708 13 1 0 3.928454 0.641641 -1.060667 14 16 0 -1.987456 -0.154853 -0.616789 15 1 0 -0.013632 2.760788 0.601911 16 1 0 -0.888536 1.515506 1.590090 17 1 0 -1.234275 -0.565027 1.783162 18 8 0 -1.446398 1.195562 -0.509611 19 8 0 -3.254376 -0.648086 -0.183742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0166748 0.6906275 0.5924833 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.191969557496 -2.065270219136 -0.887320819800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.034748940247 -2.926203062275 0.190854866414 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 1.137133142145 -1.198025901395 1.205509298396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.633828667434 1.499269042046 0.995250809947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.956861416303 2.306654611107 -0.237132197889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.669941676791 0.616368342660 -1.114739911262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.587171541890 -4.092816198535 2.045651301459 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 6.622360003100 -3.357859853053 -1.612911404139 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.657238419019 -4.941178366326 0.371421977863 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.137683241242 -2.099791950803 2.066965522512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.186177968529 3.239608482949 1.651437422604 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.274800210436 4.335838763931 -0.405739232643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.423701994197 1.212525974459 -2.004370062293 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 S14 Shell 14 SPD 6 bf 38 - 46 -3.755747681555 -0.292629931181 -1.165562205880 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 H15 Shell 15 S 6 bf 47 - 47 -0.025761073903 5.217133187135 1.137447032268 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 H16 Shell 16 S 6 bf 48 - 48 -1.679089946658 2.863891192850 3.004834712537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 -2.332441836774 -1.067746409740 3.369687916465 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 O18 Shell 18 SP 6 bf 50 - 53 -2.733296326097 2.259284619236 -0.963025138409 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 O19 Shell 19 SP 6 bf 54 - 57 -6.149879482219 -1.224705302080 -0.347221973212 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4748537342 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) = -0.356306817810E-02 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 0.9999 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 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= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.77D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.13D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17033 -1.10103 -1.08259 -1.01649 -0.99011 Alpha occ. eigenvalues -- -0.90384 -0.84757 -0.77479 -0.75075 -0.71703 Alpha occ. eigenvalues -- -0.63538 -0.61213 -0.59172 -0.56594 -0.54706 Alpha occ. eigenvalues -- -0.54128 -0.52933 -0.51818 -0.51249 -0.49644 Alpha occ. eigenvalues -- -0.48079 -0.45684 -0.44772 -0.43499 -0.42977 Alpha occ. eigenvalues -- -0.39916 -0.37748 -0.34514 -0.31019 Alpha virt. eigenvalues -- -0.03511 -0.01761 0.02041 0.03125 0.04160 Alpha virt. eigenvalues -- 0.08917 0.09996 0.14111 0.14242 0.15936 Alpha virt. eigenvalues -- 0.16802 0.18096 0.18656 0.19130 0.20449 Alpha virt. eigenvalues -- 0.20629 0.20948 0.21163 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23728 0.27435 0.28395 Alpha virt. eigenvalues -- 0.28950 0.29549 0.32626 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17033 -1.10103 -1.08259 -1.01649 -0.99011 1 1 C 1S 0.00674 0.27150 -0.19593 0.37673 -0.14033 2 1PX -0.00464 -0.07966 0.04678 -0.01875 0.09283 3 1PY 0.00184 0.05794 -0.03853 0.06037 0.10573 4 1PZ 0.00200 0.04000 -0.02421 0.00996 -0.04564 5 2 C 1S 0.01758 0.29511 -0.18382 0.15826 -0.36664 6 1PX -0.00927 0.00402 -0.02424 0.15950 0.05073 7 1PY 0.00753 0.10737 -0.05861 0.02077 -0.01227 8 1PZ 0.00307 -0.00213 0.01002 -0.07863 -0.02469 9 3 C 1S 0.06089 0.37320 -0.14706 -0.26357 -0.32865 10 1PX -0.02721 0.03623 -0.05432 0.15096 0.04116 11 1PY 0.00755 0.04777 -0.00037 -0.07113 0.18902 12 1PZ -0.00136 -0.03213 0.02129 -0.06487 -0.00453 13 4 C 1S 0.04348 0.37711 -0.13244 -0.30022 0.26572 14 1PX -0.02036 0.00891 -0.05762 0.17297 0.04889 15 1PY -0.01100 -0.05477 0.03377 -0.02660 0.20931 16 1PZ 0.00157 -0.02369 0.01867 -0.07342 -0.03525 17 5 C 1S 0.01059 0.29805 -0.17747 0.11979 0.39362 18 1PX -0.00654 -0.03372 -0.00615 0.14346 -0.02127 19 1PY -0.00447 -0.09723 0.06346 -0.08565 0.00345 20 1PZ 0.00225 0.01576 0.00072 -0.07156 0.01101 21 6 C 1S 0.00565 0.26657 -0.19081 0.35299 0.20185 22 1PX -0.00410 -0.09487 0.05653 -0.03532 -0.05594 23 1PY -0.00084 -0.02164 0.01852 -0.06369 0.12930 24 1PZ 0.00173 0.04767 -0.02922 0.01794 0.02914 25 7 H 1S 0.02993 0.05230 -0.02335 -0.09676 -0.14007 26 8 H 1S 0.00116 0.07792 -0.06044 0.14541 -0.05738 27 9 H 1S 0.00666 0.08975 -0.05647 0.04283 -0.16909 28 10 C 1S 0.08311 0.17211 -0.04732 -0.29042 -0.31370 29 1PX -0.01460 0.08809 -0.03006 -0.06895 -0.10645 30 1PY 0.02676 0.04846 0.00266 -0.06656 0.00875 31 1PZ -0.02407 -0.03410 0.00874 0.01677 0.04110 32 11 C 1S 0.03820 0.20618 -0.01125 -0.36199 0.29128 33 1PX -0.00883 0.05321 -0.04617 -0.05329 0.08706 34 1PY -0.02410 -0.07814 0.00575 0.08557 -0.00893 35 1PZ -0.00532 -0.03066 -0.00682 0.00456 -0.03575 36 12 H 1S 0.00297 0.09306 -0.05358 0.02449 0.18157 37 13 H 1S 0.00087 0.07541 -0.05800 0.13416 0.08155 38 14 S 1S 0.62227 -0.02159 0.05129 0.03819 -0.00994 39 1PX -0.15913 0.18055 0.26859 -0.00372 -0.03751 40 1PY 0.11339 0.12923 0.30838 0.08969 0.01623 41 1PZ 0.12571 -0.01009 -0.04348 -0.04290 -0.01226 42 1D 0 -0.05496 0.00162 -0.01146 -0.01103 -0.00258 43 1D+1 -0.02880 0.01882 0.02638 -0.00225 -0.00439 44 1D-1 -0.00792 0.00941 0.01676 0.00118 0.00207 45 1D+2 0.00793 -0.03103 -0.06776 -0.01794 0.00379 46 1D-2 0.07623 -0.00412 0.00959 0.01048 0.00574 47 15 H 1S 0.00876 0.06955 -0.00400 -0.12852 0.13956 48 16 H 1S 0.03009 0.08180 0.01095 -0.15924 0.08858 49 17 H 1S 0.05105 0.06313 -0.01176 -0.13338 -0.09781 50 18 O 1S 0.39397 0.24250 0.57993 0.14639 0.03248 51 1PX -0.10511 0.01491 -0.05203 -0.07085 0.02220 52 1PY -0.20863 -0.06586 -0.16978 -0.05245 0.01791 53 1PZ 0.00897 0.01574 -0.01397 -0.05429 0.01988 54 19 O 1S 0.48997 -0.28331 -0.46102 -0.03970 0.04977 55 1PX 0.23933 -0.08303 -0.12390 -0.01065 0.00357 56 1PY 0.11977 -0.02689 -0.02206 0.01168 0.00926 57 1PZ -0.06817 0.03636 0.04749 -0.00834 -0.00826 6 7 8 9 10 O O O O O Eigenvalues -- -0.90384 -0.84757 -0.77479 -0.75075 -0.71703 1 1 C 1S 0.31643 0.25517 0.11571 0.12763 -0.20421 2 1PX -0.07742 0.18177 0.14351 -0.00499 -0.05705 3 1PY -0.16066 0.09945 0.16738 -0.11979 0.13268 4 1PZ 0.03817 -0.09320 -0.07007 -0.00049 0.02870 5 2 C 1S 0.26572 -0.21145 -0.29933 -0.01830 0.13355 6 1PX 0.18189 0.11141 0.03151 0.14955 -0.20628 7 1PY -0.02910 -0.04697 0.19642 -0.05701 0.03283 8 1PZ -0.08994 -0.06150 -0.01123 -0.08300 0.10232 9 3 C 1S -0.15999 -0.15771 0.18573 -0.16737 0.14161 10 1PX 0.14284 -0.24007 0.01127 -0.05167 0.11397 11 1PY 0.04244 -0.04507 0.32395 0.06208 -0.11376 12 1PZ -0.05883 0.10713 0.00643 0.00234 -0.07546 13 4 C 1S 0.09045 -0.21141 0.23609 0.11122 -0.16922 14 1PX -0.15061 -0.18179 -0.09557 0.07483 -0.12697 15 1PY 0.13226 0.09972 -0.27631 0.10946 -0.07125 16 1PZ 0.06502 0.08330 0.05774 -0.02691 0.07203 17 5 C 1S -0.29914 -0.16467 -0.27985 0.08700 -0.11149 18 1PX -0.13697 0.16557 -0.07105 -0.13291 0.20988 19 1PY 0.04357 -0.01879 -0.18600 0.06579 -0.06044 20 1PZ 0.06713 -0.08935 0.03937 0.07210 -0.10865 21 6 C 1S -0.24120 0.31913 0.08950 -0.15468 0.20079 22 1PX 0.04315 0.12924 0.06720 -0.04853 0.07490 23 1PY -0.20957 -0.12453 -0.23022 -0.04852 0.11671 24 1PZ -0.02371 -0.06821 -0.03381 0.02499 -0.03862 25 7 H 1S -0.14130 0.16299 -0.17418 0.07004 -0.15485 26 8 H 1S 0.16030 0.17105 0.06415 0.10075 -0.17561 27 9 H 1S 0.11141 -0.08104 -0.25462 0.00437 0.06951 28 10 C 1S -0.32105 0.33740 -0.16485 0.09820 -0.24796 29 1PX -0.04167 -0.08741 0.06323 -0.15476 0.12859 30 1PY -0.00219 0.00633 0.15689 -0.00349 0.03409 31 1PZ 0.01268 0.05239 -0.02796 0.01517 -0.11279 32 11 C 1S 0.38331 0.25306 -0.15208 -0.07429 0.21878 33 1PX 0.01031 -0.10329 0.04629 0.13803 -0.12562 34 1PY 0.00635 0.03893 -0.18537 -0.04179 0.09322 35 1PZ 0.00128 0.05602 0.00182 -0.00110 0.10962 36 12 H 1S -0.12403 -0.06370 -0.24637 0.06255 -0.06237 37 13 H 1S -0.11560 0.20320 0.04432 -0.10968 0.16175 38 14 S 1S -0.04163 0.00732 0.04121 0.43708 0.28228 39 1PX -0.04143 0.04141 0.00366 0.07490 0.00180 40 1PY 0.01304 -0.04945 0.01480 -0.03093 -0.00066 41 1PZ -0.01146 0.06433 -0.02102 -0.00780 -0.03807 42 1D 0 -0.00197 0.01104 -0.00306 0.00736 0.00031 43 1D+1 -0.00437 0.00651 -0.00015 0.00650 0.00160 44 1D-1 0.00410 0.00185 0.00012 -0.00294 0.00675 45 1D+2 0.00678 0.00542 0.00042 -0.00967 0.00303 46 1D-2 0.00507 -0.00902 0.00374 -0.00723 -0.00233 47 15 H 1S 0.17808 0.12448 -0.17668 -0.05599 0.13549 48 16 H 1S 0.16646 0.18583 -0.07726 -0.08604 0.18425 49 17 H 1S -0.12560 0.21374 -0.07085 0.10295 -0.18484 50 18 O 1S 0.05111 -0.03837 -0.07147 -0.43065 -0.26629 51 1PX 0.04155 0.05031 -0.01821 -0.09780 -0.04951 52 1PY 0.04280 0.02378 -0.05929 -0.25954 -0.13737 53 1PZ 0.04380 0.07305 -0.02813 -0.05446 0.02259 54 19 O 1S 0.06923 -0.03684 -0.02406 -0.43127 -0.26398 55 1PX -0.00694 0.01444 0.00815 0.19902 0.14026 56 1PY 0.00703 -0.01328 0.01060 0.05824 0.06597 57 1PZ -0.00732 0.02446 -0.01371 -0.05184 -0.07015 11 12 13 14 15 O O O O O Eigenvalues -- -0.63538 -0.61213 -0.59172 -0.56594 -0.54706 1 1 C 1S 0.02969 -0.03061 0.18225 0.00334 -0.02990 2 1PX 0.27608 -0.11818 0.11996 0.01146 0.10652 3 1PY -0.17738 -0.27806 -0.12966 -0.00288 -0.09888 4 1PZ 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1PZ 0.82661 42 1D 0 0.00000 0.07418 43 1D+1 0.00000 0.00000 0.05243 44 1D-1 0.00000 0.00000 0.00000 0.04507 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.09509 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.20509 47 15 H 1S 0.00000 0.85329 48 16 H 1S 0.00000 0.00000 0.85574 49 17 H 1S 0.00000 0.00000 0.00000 0.82398 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88497 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 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0.85963 27 9 H 1S 0.84003 28 10 C 1S 1.12770 29 1PX 1.08616 30 1PY 1.17134 31 1PZ 1.16305 32 11 C 1S 1.13802 33 1PX 0.95122 34 1PY 1.06800 35 1PZ 0.90909 36 12 H 1S 0.85842 37 13 H 1S 0.84603 38 14 S 1S 1.88314 39 1PX 0.80060 40 1PY 0.82675 41 1PZ 0.82661 42 1D 0 0.07418 43 1D+1 0.05243 44 1D-1 0.04507 45 1D+2 0.09509 46 1D-2 0.20509 47 15 H 1S 0.85329 48 16 H 1S 0.85574 49 17 H 1S 0.82398 50 18 O 1S 1.88497 51 1PX 1.61462 52 1PY 1.50737 53 1PZ 1.62094 54 19 O 1S 1.87459 55 1PX 1.49221 56 1PY 1.62070 57 1PZ 1.63732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792713 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162983 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226264 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824853 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859628 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840027 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548247 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858420 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846028 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.808948 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853290 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855742 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823980 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.627916 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.624812 Mulliken charges: 1 1 C -0.055007 2 C -0.260830 3 C 0.207287 4 C -0.162983 5 C -0.063972 6 C -0.226264 7 H 0.175147 8 H 0.140372 9 H 0.159973 10 C -0.548247 11 C -0.066339 12 H 0.141580 13 H 0.153972 14 S 1.191052 15 H 0.146710 16 H 0.144258 17 H 0.176020 18 O -0.627916 19 O -0.624812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085365 2 C -0.100857 3 C 0.207287 4 C -0.162983 5 C 0.077608 6 C -0.072292 10 C -0.197080 11 C 0.224629 14 S 1.191052 18 O -0.627916 19 O -0.624812 APT charges: 1 1 C -0.055007 2 C -0.260830 3 C 0.207287 4 C -0.162983 5 C -0.063972 6 C -0.226264 7 H 0.175147 8 H 0.140372 9 H 0.159973 10 C -0.548247 11 C -0.066339 12 H 0.141580 13 H 0.153972 14 S 1.191052 15 H 0.146710 16 H 0.144258 17 H 0.176020 18 O -0.627916 19 O -0.624812 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085365 2 C -0.100857 3 C 0.207287 4 C -0.162983 5 C 0.077608 6 C -0.072292 10 C -0.197080 11 C 0.224629 14 S 1.191052 18 O -0.627916 19 O -0.624812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4795 Y= 0.7224 Z= -0.5263 Tot= 2.6357 N-N= 3.374748537342D+02 E-N=-6.034708109138D+02 KE=-3.431291520706D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170334 -0.901132 2 O -1.101032 -1.064762 3 O -1.082593 -0.909917 4 O -1.016492 -1.013621 5 O -0.990111 -1.003105 6 O -0.903839 -0.908308 7 O -0.847569 -0.860611 8 O -0.774785 -0.776462 9 O -0.750751 -0.651054 10 O -0.717032 -0.690382 11 O -0.635378 -0.620684 12 O -0.612129 -0.578150 13 O -0.591717 -0.608532 14 O -0.565938 -0.452241 15 O -0.547058 -0.407924 16 O -0.541280 -0.436646 17 O -0.529327 -0.525338 18 O -0.518181 -0.431523 19 O -0.512485 -0.528174 20 O -0.496438 -0.472633 21 O -0.480791 -0.444098 22 O -0.456838 -0.436592 23 O -0.447720 -0.340998 24 O -0.434987 -0.429703 25 O -0.429772 -0.288216 26 O -0.399162 -0.383634 27 O -0.377483 -0.365108 28 O -0.345138 -0.288200 29 O -0.310192 -0.338711 30 V -0.035108 -0.290350 31 V -0.017611 -0.168579 32 V 0.020415 -0.145215 33 V 0.031246 -0.253009 34 V 0.041604 -0.204872 35 V 0.089169 -0.175325 36 V 0.099962 -0.101198 37 V 0.141107 -0.213470 38 V 0.142420 -0.210081 39 V 0.159365 -0.223923 40 V 0.168015 -0.197418 41 V 0.180959 -0.223176 42 V 0.186558 -0.204786 43 V 0.191303 -0.215157 44 V 0.204485 -0.221521 45 V 0.206291 -0.235136 46 V 0.209475 -0.257043 47 V 0.211628 -0.241727 48 V 0.214406 -0.238782 49 V 0.221599 -0.221166 50 V 0.223430 -0.212015 51 V 0.224841 -0.223885 52 V 0.237284 -0.256704 53 V 0.274352 -0.063026 54 V 0.283955 -0.119560 55 V 0.289498 -0.097027 56 V 0.295494 -0.102107 57 V 0.326256 -0.035569 Total kinetic energy from orbitals=-3.431291520706D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.158 15.580 106.974 -17.169 -1.732 38.818 Calling FoFJK, ICntrl= 100147 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 -0.000000367 -0.000001049 0.000001152 2 6 -0.000003807 0.000018566 0.000006294 3 6 -0.000059872 0.000005281 0.000020309 4 6 0.000007563 -0.000025786 0.000009393 5 6 0.000022244 -0.000002483 -0.000007328 6 6 -0.000002274 -0.000002830 -0.000007011 7 1 -0.000000384 0.000001961 -0.000003906 8 1 0.000004350 -0.000001565 -0.000000879 9 1 -0.000003584 -0.000000698 0.000000587 10 6 -0.002663575 0.001879467 -0.003383518 11 6 -0.000673937 -0.000204069 -0.000709680 12 1 -0.000011305 0.000000106 -0.000004879 13 1 0.000010070 -0.000002111 0.000004370 14 16 0.002717807 -0.001899085 0.003304167 15 1 0.000006817 -0.000011366 0.000006888 16 1 -0.000013696 -0.000013872 0.000001622 17 1 0.000000830 0.000003886 0.000005127 18 8 0.000673297 0.000240956 0.000742755 19 8 -0.000010179 0.000014689 0.000014537 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383518 RMS 0.000898885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012780193 RMS 0.002572902 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08579 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02451 Eigenvalues --- 0.02544 0.02797 0.03045 0.03271 0.04338 Eigenvalues --- 0.04959 0.06423 0.07045 0.07877 0.08453 Eigenvalues --- 0.10268 0.10710 0.10934 0.10966 0.11182 Eigenvalues --- 0.11214 0.14195 0.14848 0.15034 0.16483 Eigenvalues --- 0.19991 0.23622 0.25802 0.26252 0.26373 Eigenvalues --- 0.26654 0.27393 0.27502 0.27959 0.28061 Eigenvalues --- 0.29282 0.40557 0.41590 0.42431 0.45496 Eigenvalues --- 0.49591 0.61752 0.63730 0.66883 0.70736 Eigenvalues --- 0.85489 Eigenvectors required to have negative eigenvalues: R17 D20 D18 R18 D26 1 -0.71081 -0.30481 -0.25657 0.21668 0.18419 A28 R7 R9 D29 D27 1 -0.16325 0.15896 0.14208 0.13909 0.13794 RFO step: Lambda0=1.071542210D-03 Lambda=-1.43894798D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02798656 RMS(Int)= 0.00039982 Iteration 2 RMS(Cart)= 0.00056766 RMS(Int)= 0.00017868 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56072 0.00035 0.00000 -0.00158 -0.00158 2.55913 R2 2.73338 0.00058 0.00000 0.00299 0.00299 2.73637 R3 2.05992 0.00000 0.00000 0.00019 0.00019 2.06011 R4 2.75990 -0.00022 0.00000 0.00121 0.00121 2.76111 R5 2.05797 0.00000 0.00000 0.00045 0.00045 2.05842 R6 2.75069 -0.00220 0.00000 0.00708 0.00709 2.75778 R7 2.59424 0.00056 0.00000 -0.00147 -0.00147 2.59277 R8 2.75084 -0.00032 0.00000 0.00609 0.00609 2.75693 R9 2.60227 -0.00229 0.00000 -0.01290 -0.01290 2.58937 R10 2.56162 0.00025 0.00000 -0.00274 -0.00274 2.55889 R11 2.06085 0.00000 0.00000 0.00017 0.00017 2.06102 R12 2.05488 0.00001 0.00000 0.00055 0.00055 2.05543 R13 2.04319 0.00000 0.00000 0.00257 0.00257 2.04576 R14 2.04686 0.00000 0.00000 0.00378 0.00378 2.05064 R15 2.04952 -0.00001 0.00000 -0.00184 -0.00184 2.04768 R16 2.04979 0.00001 0.00000 -0.00187 -0.00187 2.04792 R17 3.77945 -0.00466 0.00000 0.14424 0.14424 3.92369 R18 2.75657 0.00050 0.00000 -0.00958 -0.00958 2.74699 R19 2.69635 0.00001 0.00000 0.00227 0.00227 2.69862 A1 2.10852 0.00010 0.00000 0.00021 0.00020 2.10873 A2 2.12036 -0.00005 0.00000 0.00079 0.00079 2.12115 A3 2.05430 -0.00005 0.00000 -0.00099 -0.00099 2.05331 A4 2.12174 -0.00065 0.00000 0.00084 0.00084 2.12259 A5 2.11842 0.00035 0.00000 0.00002 0.00002 2.11844 A6 2.04284 0.00031 0.00000 -0.00085 -0.00085 2.04199 A7 2.05078 0.00034 0.00000 0.00022 0.00022 2.05100 A8 2.10288 0.00237 0.00000 -0.00018 -0.00018 2.10270 A9 2.12301 -0.00287 0.00000 -0.00034 -0.00034 2.12267 A10 2.06524 0.00110 0.00000 -0.00315 -0.00315 2.06209 A11 2.10625 -0.00622 0.00000 0.00421 0.00420 2.11045 A12 2.10285 0.00495 0.00000 -0.00033 -0.00034 2.10251 A13 2.12300 -0.00093 0.00000 0.00095 0.00095 2.12395 A14 2.04421 0.00045 0.00000 -0.00233 -0.00233 2.04188 A15 2.11590 0.00047 0.00000 0.00139 0.00139 2.11729 A16 2.09661 -0.00001 0.00000 0.00097 0.00097 2.09757 A17 2.05996 0.00000 0.00000 -0.00156 -0.00156 2.05840 A18 2.12662 0.00001 0.00000 0.00060 0.00060 2.12721 A19 2.12764 0.00000 0.00000 -0.00124 -0.00131 2.12633 A20 2.15066 0.00000 0.00000 -0.00414 -0.00422 2.14644 A21 1.94987 0.00000 0.00000 -0.00184 -0.00193 1.94794 A22 2.12622 0.00136 0.00000 0.00535 0.00500 2.13122 A23 2.15711 -0.00055 0.00000 0.00815 0.00706 2.16417 A24 1.69456 -0.00997 0.00000 -0.02438 -0.02418 1.67037 A25 1.98171 -0.00024 0.00000 -0.00248 -0.00274 1.97897 A26 1.70070 0.00778 0.00000 0.02383 0.02388 1.72458 A27 1.48906 0.00016 0.00000 -0.05272 -0.05257 1.43649 A28 2.24856 -0.00006 0.00000 -0.00205 -0.00205 2.24652 A29 2.14233 -0.01278 0.00000 -0.01350 -0.01350 2.12884 D1 -0.02083 -0.00051 0.00000 0.00053 0.00053 -0.02029 D2 -3.14135 -0.00097 0.00000 -0.00010 -0.00010 -3.14145 D3 3.12184 0.00009 0.00000 0.00045 0.00045 3.12228 D4 0.00131 -0.00037 0.00000 -0.00019 -0.00019 0.00112 D5 0.00423 0.00039 0.00000 0.00082 0.00082 0.00504 D6 -3.13537 0.00049 0.00000 0.00078 0.00078 -3.13459 D7 -3.13839 -0.00019 0.00000 0.00090 0.00090 -3.13750 D8 0.00519 -0.00009 0.00000 0.00086 0.00086 0.00605 D9 0.01044 -0.00028 0.00000 -0.00091 -0.00091 0.00953 D10 3.03158 -0.00200 0.00000 -0.00363 -0.00363 3.02795 D11 3.13184 0.00016 0.00000 -0.00029 -0.00029 3.13154 D12 -0.13021 -0.00156 0.00000 -0.00301 -0.00301 -0.13322 D13 0.01525 0.00118 0.00000 -0.00005 -0.00005 0.01520 D14 3.01497 0.00033 0.00000 0.00575 0.00575 3.02073 D15 -3.00441 0.00253 0.00000 0.00269 0.00269 -3.00172 D16 -0.00469 0.00168 0.00000 0.00849 0.00849 0.00380 D17 0.01322 0.00077 0.00000 0.01957 0.01956 0.03278 D18 2.77531 0.00077 0.00000 -0.00479 -0.00478 2.77054 D19 3.02929 -0.00078 0.00000 0.01678 0.01676 3.04606 D20 -0.49180 -0.00078 0.00000 -0.00758 -0.00757 -0.49937 D21 -0.03206 -0.00133 0.00000 0.00139 0.00138 -0.03068 D22 3.12220 -0.00088 0.00000 0.00032 0.00032 3.12252 D23 -3.03207 0.00046 0.00000 -0.00478 -0.00477 -3.03684 D24 0.12219 0.00091 0.00000 -0.00585 -0.00584 0.11635 D25 -2.90501 0.00385 0.00000 0.01011 0.01015 -2.89486 D26 0.45337 0.00049 0.00000 -0.05468 -0.05477 0.39859 D27 -1.10128 0.00697 0.00000 0.02412 0.02416 -1.07713 D28 0.09165 0.00264 0.00000 0.01582 0.01587 0.10751 D29 -2.83316 -0.00071 0.00000 -0.04897 -0.04906 -2.88222 D30 1.89538 0.00576 0.00000 0.02983 0.02988 1.92525 D31 0.02264 0.00054 0.00000 -0.00174 -0.00174 0.02090 D32 -3.12102 0.00043 0.00000 -0.00170 -0.00170 -3.12273 D33 -3.13213 0.00007 0.00000 -0.00066 -0.00066 -3.13279 D34 0.00739 -0.00003 0.00000 -0.00062 -0.00062 0.00677 D35 1.00844 -0.00069 0.00000 -0.01347 -0.01275 0.99570 D36 -3.11902 0.00017 0.00000 -0.00814 -0.00803 -3.12706 D37 -1.14380 -0.00032 0.00000 -0.01708 -0.01792 -1.16172 D38 1.78446 -0.00001 0.00000 0.02872 0.02872 1.81318 Item Value Threshold Converged? Maximum Force 0.012780 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.123781 0.001800 NO RMS Displacement 0.028244 0.001200 NO Predicted change in Energy=-1.934112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310974 -0.205113 -0.009004 2 6 0 -2.456314 -0.653912 0.557324 3 6 0 -3.453480 0.265434 1.100766 4 6 0 -3.177522 1.695002 1.001284 5 6 0 -1.939944 2.113518 0.351944 6 6 0 -1.044049 1.213857 -0.118780 7 1 0 -4.902642 -1.259953 1.541510 8 1 0 -0.559779 -0.892722 -0.398056 9 1 0 -2.666291 -1.719174 0.644685 10 6 0 -4.662453 -0.204384 1.548124 11 6 0 -4.122345 2.620981 1.358237 12 1 0 -1.761434 3.186447 0.271572 13 1 0 -0.112475 1.522349 -0.587887 14 16 0 -6.028645 0.682495 -0.134743 15 1 0 -4.034448 3.666846 1.088797 16 1 0 -4.942224 2.419223 2.037597 17 1 0 -5.287509 0.343321 2.245891 18 8 0 -5.523696 2.043621 -0.060921 19 8 0 -7.291755 0.173844 0.295547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354235 0.000000 3 C 2.458321 1.461119 0.000000 4 C 2.848706 2.496926 1.459354 0.000000 5 C 2.429390 2.822674 2.503386 1.458903 0.000000 6 C 1.448025 2.437247 2.862195 2.457184 1.354104 7 H 4.051774 2.705630 2.149682 3.464051 4.644670 8 H 1.090165 2.136966 3.458511 3.937899 3.391877 9 H 2.134614 1.089269 2.183197 3.470608 3.911880 10 C 3.695546 2.459839 1.372033 2.472190 3.770354 11 C 4.214258 3.760591 2.462168 1.370235 2.456221 12 H 3.432829 3.913166 3.476046 2.182245 1.090643 13 H 2.180741 3.397234 3.948886 3.456847 2.138319 14 S 4.802092 3.876402 2.886502 3.231815 4.359148 15 H 4.859481 4.630543 3.450691 2.151779 2.709748 16 H 4.925617 4.220796 2.780794 2.170856 3.456670 17 H 4.604147 3.444038 2.163571 2.797881 4.234008 18 O 4.775619 4.131313 2.966017 2.598912 3.608133 19 O 6.000509 4.912758 3.922896 4.442847 5.692749 6 7 8 9 10 6 C 0.000000 7 H 4.874941 0.000000 8 H 2.179493 4.770455 0.000000 9 H 3.437619 2.452845 2.491530 0.000000 10 C 4.228809 1.082572 4.592751 2.663729 0.000000 11 C 3.692897 3.962840 5.303070 4.633163 2.882787 12 H 2.134976 5.590206 4.304880 5.002309 4.641469 13 H 1.087685 5.934749 2.463470 4.306818 5.314739 14 S 5.012864 2.801930 5.697292 4.204872 2.342024 15 H 4.051899 5.023153 5.922307 5.574792 3.948645 16 H 4.615045 3.712682 6.008928 4.924064 2.683500 17 H 4.935226 1.792976 5.556050 3.699802 1.085152 18 O 4.556215 3.723855 5.777218 4.777162 2.895564 19 O 6.347214 3.052222 6.851142 5.010023 2.936875 11 12 13 14 15 11 C 0.000000 12 H 2.659792 0.000000 13 H 4.590583 2.495387 0.000000 14 S 3.101725 4.964268 5.992643 0.000000 15 H 1.083586 2.462770 4.774099 3.792127 0.000000 16 H 1.083714 3.718185 5.569922 2.985900 1.811309 17 H 2.708001 4.941104 6.016759 2.516295 3.735619 18 O 2.076328 3.946039 5.461752 1.453646 2.484869 19 O 4.142818 6.297682 7.358056 1.428048 4.841524 16 17 18 19 16 H 0.000000 17 H 2.114706 0.000000 18 O 2.209743 2.875446 0.000000 19 O 3.687379 2.801707 2.597916 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717718 -1.140338 -0.449546 2 6 0 1.563618 -1.555395 0.124680 3 6 0 0.582748 -0.606092 0.645821 4 6 0 0.884966 0.815620 0.515011 5 6 0 2.130841 1.196870 -0.141373 6 6 0 3.010723 0.270717 -0.590426 7 1 0 -0.894673 -2.094536 1.117941 8 1 0 3.456699 -1.850063 -0.821913 9 1 0 1.334056 -2.614429 0.235374 10 6 0 -0.635204 -1.043648 1.101465 11 6 0 -0.043206 1.766439 0.849652 12 1 0 2.329072 2.264299 -0.245305 13 1 0 3.948397 0.551598 -1.064695 14 16 0 -1.982743 -0.169674 -0.603054 15 1 0 0.064177 2.804258 0.557147 16 1 0 -0.867522 1.594893 1.531936 17 1 0 -1.251031 -0.469194 1.785800 18 8 0 -1.453052 1.183302 -0.558689 19 8 0 -3.255512 -0.645437 -0.163702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147592 0.6914853 0.5924096 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4078628978 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013694 -0.000013 0.005613 Ang= 1.70 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) = -0.372347426730E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9999 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 0.000103075 0.000148697 -0.000051868 2 6 -0.000158444 0.000041440 0.000123574 3 6 0.000531688 0.000197151 -0.000049749 4 6 0.000660142 -0.000633921 -0.000330507 5 6 -0.000187463 0.000019218 0.000171366 6 6 0.000070846 -0.000193253 -0.000035401 7 1 0.000078899 -0.000097628 0.000129945 8 1 -0.000002354 -0.000001178 -0.000000576 9 1 0.000003767 0.000001999 -0.000000867 10 6 -0.000420009 0.000000929 -0.000098875 11 6 -0.000812147 0.000133550 -0.000380209 12 1 0.000000024 -0.000002451 -0.000004531 13 1 -0.000006826 0.000000492 -0.000003767 14 16 -0.000158440 -0.000556993 -0.000244264 15 1 0.000130995 0.000187986 0.000194794 16 1 -0.000074597 0.000018421 0.000099894 17 1 0.000090979 -0.000022257 0.000209149 18 8 0.000248009 0.000771000 0.000244717 19 8 -0.000098146 -0.000013203 0.000027176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812147 RMS 0.000257453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000877383 RMS 0.000186437 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08586 0.00707 0.00845 0.00909 0.01120 Eigenvalues --- 0.01651 0.01951 0.02275 0.02287 0.02472 Eigenvalues --- 0.02598 0.02784 0.03047 0.03260 0.04339 Eigenvalues --- 0.04958 0.06422 0.07047 0.07876 0.08457 Eigenvalues --- 0.10270 0.10715 0.10943 0.11010 0.11191 Eigenvalues --- 0.11216 0.14194 0.14848 0.15033 0.16482 Eigenvalues --- 0.20003 0.23627 0.25801 0.26252 0.26372 Eigenvalues --- 0.26653 0.27393 0.27501 0.27960 0.28061 Eigenvalues --- 0.29265 0.40556 0.41595 0.42431 0.45495 Eigenvalues --- 0.49623 0.61790 0.63729 0.66901 0.70741 Eigenvalues --- 0.85809 Eigenvectors required to have negative eigenvalues: R17 D20 D18 R18 D26 1 -0.70956 -0.30530 -0.25539 0.21391 0.18642 A28 R7 D27 R9 D29 1 -0.16283 0.15829 0.14197 0.13910 0.13896 RFO step: Lambda0=7.521735417D-07 Lambda=-1.12003301D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332413 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75778 -0.00014 0.00000 -0.00012 -0.00012 2.75766 R7 2.59277 0.00034 0.00000 -0.00023 -0.00023 2.59254 R8 2.75693 -0.00014 0.00000 -0.00048 -0.00048 2.75644 R9 2.58937 0.00088 0.00000 0.00080 0.00080 2.59017 R10 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04576 0.00008 0.00000 0.00005 0.00005 2.04581 R14 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R15 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R16 2.04792 0.00012 0.00000 0.00046 0.00046 2.04839 R17 3.92369 -0.00007 0.00000 -0.00084 -0.00084 3.92286 R18 2.74699 0.00063 0.00000 0.00083 0.00083 2.74782 R19 2.69862 0.00010 0.00000 -0.00030 -0.00030 2.69832 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A5 2.11844 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05100 0.00002 0.00000 -0.00003 -0.00003 2.05096 A8 2.10270 -0.00004 0.00000 0.00044 0.00044 2.10314 A9 2.12267 0.00003 0.00000 -0.00026 -0.00026 2.12241 A10 2.06209 0.00000 0.00000 0.00028 0.00028 2.06236 A11 2.11045 0.00015 0.00000 -0.00044 -0.00044 2.11001 A12 2.10251 -0.00014 0.00000 0.00051 0.00051 2.10302 A13 2.12395 0.00003 0.00000 -0.00015 -0.00015 2.12380 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A15 2.11729 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.05840 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12721 0.00002 0.00000 -0.00005 -0.00005 2.12716 A19 2.12633 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A20 2.14644 -0.00008 0.00000 0.00009 0.00009 2.14654 A21 1.94794 0.00003 0.00000 0.00000 0.00000 1.94794 A22 2.13122 -0.00003 0.00000 0.00024 0.00024 2.13146 A23 2.16417 0.00001 0.00000 0.00004 0.00004 2.16421 A24 1.67037 0.00061 0.00000 0.00282 0.00282 1.67320 A25 1.97897 -0.00002 0.00000 -0.00091 -0.00091 1.97806 A26 1.72458 -0.00031 0.00000 0.00338 0.00338 1.72796 A27 1.43649 -0.00002 0.00000 -0.00209 -0.00209 1.43440 A28 2.24652 -0.00006 0.00000 0.00015 0.00015 2.24667 A29 2.12884 0.00050 0.00000 -0.00088 -0.00088 2.12795 D1 -0.02029 0.00004 0.00000 0.00016 0.00016 -0.02014 D2 -3.14145 0.00007 0.00000 0.00011 0.00011 -3.14135 D3 3.12228 -0.00001 0.00000 0.00004 0.00004 3.12233 D4 0.00112 0.00003 0.00000 -0.00001 -0.00001 0.00112 D5 0.00504 -0.00003 0.00000 -0.00016 -0.00016 0.00489 D6 -3.13459 -0.00003 0.00000 -0.00015 -0.00015 -3.13475 D7 -3.13750 0.00001 0.00000 -0.00005 -0.00005 -3.13754 D8 0.00605 0.00001 0.00000 -0.00005 -0.00005 0.00601 D9 0.00953 0.00002 0.00000 0.00043 0.00043 0.00996 D10 3.02795 0.00014 0.00000 0.00172 0.00172 3.02966 D11 3.13154 -0.00001 0.00000 0.00048 0.00048 3.13202 D12 -0.13322 0.00011 0.00000 0.00176 0.00176 -0.13146 D13 0.01520 -0.00009 0.00000 -0.00099 -0.00099 0.01421 D14 3.02073 0.00001 0.00000 0.00191 0.00191 3.02264 D15 -3.00172 -0.00020 0.00000 -0.00234 -0.00234 -3.00406 D16 0.00380 -0.00010 0.00000 0.00056 0.00056 0.00436 D17 0.03278 0.00008 0.00000 0.00105 0.00105 0.03382 D18 2.77054 -0.00025 0.00000 0.00113 0.00113 2.77167 D19 3.04606 0.00020 0.00000 0.00240 0.00240 3.04846 D20 -0.49937 -0.00013 0.00000 0.00249 0.00249 -0.49688 D21 -0.03068 0.00010 0.00000 0.00103 0.00103 -0.02965 D22 3.12252 0.00006 0.00000 0.00057 0.00057 3.12309 D23 -3.03684 -0.00002 0.00000 -0.00178 -0.00178 -3.03862 D24 0.11635 -0.00006 0.00000 -0.00224 -0.00224 0.11411 D25 -2.89486 -0.00042 0.00000 -0.00911 -0.00911 -2.90397 D26 0.39859 -0.00001 0.00000 -0.00369 -0.00369 0.39490 D27 -1.07713 -0.00039 0.00000 -0.00306 -0.00306 -1.08018 D28 0.10751 -0.00030 0.00000 -0.00616 -0.00616 0.10136 D29 -2.88222 0.00010 0.00000 -0.00074 -0.00074 -2.88296 D30 1.92525 -0.00028 0.00000 -0.00011 -0.00011 1.92515 D31 0.02090 -0.00004 0.00000 -0.00046 -0.00046 0.02045 D32 -3.12273 -0.00004 0.00000 -0.00046 -0.00046 -3.12318 D33 -3.13279 0.00000 0.00000 0.00002 0.00002 -3.13277 D34 0.00677 0.00000 0.00000 0.00002 0.00002 0.00679 D35 0.99570 -0.00008 0.00000 -0.00496 -0.00496 0.99073 D36 -3.12706 -0.00003 0.00000 -0.00323 -0.00323 -3.13028 D37 -1.16172 -0.00003 0.00000 -0.00466 -0.00467 -1.16639 D38 1.81318 0.00002 0.00000 0.00520 0.00520 1.81839 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013821 0.001800 NO RMS Displacement 0.003328 0.001200 NO Predicted change in Energy=-5.224095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310400 -0.205551 -0.008873 2 6 0 -2.455436 -0.654607 0.557977 3 6 0 -3.452958 0.264693 1.100712 4 6 0 -3.177948 1.694253 0.999417 5 6 0 -1.940602 2.113045 0.350388 6 6 0 -1.044196 1.213416 -0.119713 7 1 0 -4.899916 -1.260852 1.547485 8 1 0 -0.558898 -0.893081 -0.397461 9 1 0 -2.664780 -1.719903 0.646203 10 6 0 -4.660917 -0.204969 1.550592 11 6 0 -4.123095 2.619903 1.357998 12 1 0 -1.762609 3.185988 0.269174 13 1 0 -0.112818 1.522076 -0.589052 14 16 0 -6.030381 0.686428 -0.138606 15 1 0 -4.032832 3.667363 1.094838 16 1 0 -4.943337 2.416917 2.036943 17 1 0 -5.285997 0.344181 2.247085 18 8 0 -5.528030 2.048682 -0.059452 19 8 0 -7.292831 0.173700 0.288233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458224 1.461070 0.000000 4 C 2.848446 2.496806 1.459292 0.000000 5 C 2.429426 2.822773 2.503320 1.458647 0.000000 6 C 1.447971 2.437288 2.862106 2.456941 1.354205 7 H 4.052226 2.705946 2.149553 3.463842 4.644756 8 H 1.090161 2.136957 3.458402 3.937638 3.391928 9 H 2.134650 1.089249 2.183214 3.470528 3.911960 10 C 3.695659 2.460001 1.371911 2.471849 3.770118 11 C 4.214591 3.760789 2.462172 1.370660 2.456717 12 H 3.432833 3.913258 3.476018 2.182135 1.090635 13 H 2.180712 3.397276 3.948778 3.456574 2.138360 14 S 4.805276 3.881216 2.890826 3.232210 4.358973 15 H 4.860995 4.632043 3.451731 2.152461 2.710634 16 H 4.925539 4.220338 2.780256 2.171474 3.457344 17 H 4.604012 3.444233 2.163451 2.797006 4.232967 18 O 4.782524 4.138820 2.972292 2.601866 3.611337 19 O 6.001799 4.915206 3.925942 4.444111 5.693090 6 7 8 9 10 6 C 0.000000 7 H 4.875257 0.000000 8 H 2.179447 4.771006 0.000000 9 H 3.437627 2.453338 2.491507 0.000000 10 C 4.228760 1.082598 4.592926 2.664114 0.000000 11 C 3.693434 3.962274 5.303413 4.633276 2.882056 12 H 2.135039 5.590274 4.304896 5.002382 4.641208 13 H 1.087664 5.935131 2.463468 4.306831 5.314693 14 S 5.013992 2.812961 5.700787 4.211130 2.350193 15 H 4.053262 5.024343 5.923919 5.576331 3.949323 16 H 4.615505 3.710450 6.008803 4.923338 2.681526 17 H 4.934591 1.792939 5.556069 3.700546 1.085078 18 O 4.561367 3.732264 5.784505 4.785226 2.902253 19 O 6.347667 3.060996 6.852302 5.013255 2.943452 11 12 13 14 15 11 C 0.000000 12 H 2.660428 0.000000 13 H 4.591137 2.495389 0.000000 14 S 3.100949 4.962657 5.993226 0.000000 15 H 1.083777 2.463200 4.775379 3.794411 0.000000 16 H 1.083960 3.719342 5.570503 2.984840 1.811132 17 H 2.705870 4.939865 6.016053 2.522451 3.733850 18 O 2.075886 3.947133 5.466472 1.454084 2.487595 19 O 4.144337 6.297428 7.358011 1.427887 4.846017 16 17 18 19 16 H 0.000000 17 H 2.111353 0.000000 18 O 2.207337 2.878198 0.000000 19 O 3.689191 2.809546 2.598262 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719861 -1.137851 -0.451749 2 6 0 1.567086 -1.555081 0.123671 3 6 0 0.585202 -0.607501 0.645897 4 6 0 0.884647 0.814665 0.514335 5 6 0 2.129235 1.198312 -0.142528 6 6 0 3.010324 0.273674 -0.592636 7 1 0 -0.887800 -2.098225 1.124004 8 1 0 3.459658 -1.846254 -0.824999 9 1 0 1.339528 -2.614520 0.234446 10 6 0 -0.630790 -1.046752 1.104765 11 6 0 -0.044685 1.763766 0.852354 12 1 0 2.325573 2.266080 -0.246480 13 1 0 3.947032 0.556291 -1.067735 14 16 0 -1.984132 -0.168359 -0.604123 15 1 0 0.063575 2.803675 0.566974 16 1 0 -0.868553 1.589359 1.534844 17 1 0 -1.246676 -0.472264 1.788901 18 8 0 -1.458603 1.186496 -0.553667 19 8 0 -3.255335 -0.650220 -0.167414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117972 0.6907837 0.5919418 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3183800028 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000746 -0.000212 -0.000458 Ang= -0.10 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) = -0.372757154059E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9999 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 0.000000304 0.000000460 0.000001269 2 6 0.000001070 -0.000003174 -0.000004306 3 6 -0.000045942 0.000002979 -0.000016851 4 6 0.000018538 0.000022298 0.000022173 5 6 -0.000001905 -0.000006397 0.000001300 6 6 -0.000001271 -0.000001703 -0.000000368 7 1 -0.000020519 0.000028232 -0.000032159 8 1 -0.000000395 0.000000003 0.000000009 9 1 -0.000000654 -0.000000017 -0.000000499 10 6 -0.000016081 0.000036590 -0.000019088 11 6 -0.000065765 -0.000000804 -0.000041947 12 1 0.000000675 -0.000000346 0.000000252 13 1 0.000000123 0.000000337 0.000000393 14 16 0.000064501 -0.000042707 0.000070929 15 1 0.000028820 -0.000001959 -0.000007523 16 1 0.000017016 0.000000782 0.000006247 17 1 -0.000008511 -0.000008885 -0.000033597 18 8 0.000009140 -0.000026674 0.000052949 19 8 0.000020856 0.000000984 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070929 RMS 0.000023572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335108 RMS 0.000077769 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08049 0.00375 0.00740 0.00900 0.01117 Eigenvalues --- 0.01656 0.01694 0.02195 0.02281 0.02387 Eigenvalues --- 0.02636 0.02768 0.03046 0.03254 0.04342 Eigenvalues --- 0.04960 0.06457 0.07049 0.07878 0.08472 Eigenvalues --- 0.10278 0.10722 0.10945 0.11122 0.11210 Eigenvalues --- 0.11330 0.14197 0.14848 0.15031 0.16482 Eigenvalues --- 0.20048 0.23714 0.25813 0.26252 0.26372 Eigenvalues --- 0.26652 0.27396 0.27501 0.27966 0.28061 Eigenvalues --- 0.29221 0.40557 0.41603 0.42467 0.45494 Eigenvalues --- 0.49682 0.61953 0.63730 0.66923 0.70761 Eigenvalues --- 0.86744 Eigenvectors required to have negative eigenvalues: R17 D20 D18 R18 A28 1 0.72677 0.29536 0.25199 -0.21627 0.16467 D26 R7 R9 R6 A26 1 -0.16011 -0.15644 -0.13965 0.13667 -0.13390 RFO step: Lambda0=7.706788265D-07 Lambda=-1.53821127D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193781 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59017 -0.00008 0.00000 -0.00029 -0.00029 2.58988 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R14 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R17 3.92286 -0.00013 0.00000 0.00380 0.00380 3.92665 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69832 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A7 2.05096 0.00001 0.00000 0.00005 0.00005 2.05102 A8 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A9 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A10 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06222 A11 2.11001 -0.00020 0.00000 0.00022 0.00022 2.11023 A12 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A20 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A21 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A22 2.13146 0.00003 0.00000 -0.00041 -0.00041 2.13104 A23 2.16421 -0.00003 0.00000 0.00043 0.00043 2.16463 A24 1.67320 -0.00031 0.00000 -0.00016 -0.00016 1.67303 A25 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A26 1.72796 0.00025 0.00000 0.00250 0.00250 1.73046 A27 1.43440 0.00001 0.00000 -0.00261 -0.00261 1.43179 A28 2.24667 0.00001 0.00000 0.00042 0.00042 2.24710 A29 2.12795 -0.00034 0.00000 0.00037 0.00037 2.12832 D1 -0.02014 -0.00002 0.00000 -0.00019 -0.00019 -0.02033 D2 -3.14135 -0.00003 0.00000 -0.00030 -0.00030 3.14153 D3 3.12233 0.00000 0.00000 -0.00007 -0.00007 3.12226 D4 0.00112 -0.00001 0.00000 -0.00018 -0.00018 0.00094 D5 0.00489 0.00001 0.00000 0.00003 0.00003 0.00491 D6 -3.13475 0.00002 0.00000 0.00011 0.00011 -3.13464 D7 -3.13754 -0.00001 0.00000 -0.00010 -0.00010 -3.13764 D8 0.00601 0.00000 0.00000 -0.00002 -0.00002 0.00599 D9 0.00996 -0.00001 0.00000 0.00022 0.00022 0.01018 D10 3.02966 -0.00006 0.00000 0.00031 0.00031 3.02997 D11 3.13202 0.00001 0.00000 0.00033 0.00033 3.13235 D12 -0.13146 -0.00005 0.00000 0.00041 0.00041 -0.13105 D13 0.01421 0.00003 0.00000 -0.00009 -0.00009 0.01412 D14 3.02264 0.00000 0.00000 0.00053 0.00053 3.02317 D15 -3.00406 0.00008 0.00000 -0.00017 -0.00017 -3.00423 D16 0.00436 0.00005 0.00000 0.00046 0.00046 0.00482 D17 0.03382 -0.00001 0.00000 0.00000 0.00000 0.03382 D18 2.77167 0.00005 0.00000 0.00067 0.00067 2.77234 D19 3.04846 -0.00006 0.00000 0.00009 0.00009 3.04854 D20 -0.49688 0.00000 0.00000 0.00076 0.00076 -0.49612 D21 -0.02965 -0.00004 0.00000 -0.00007 -0.00007 -0.02972 D22 3.12309 -0.00003 0.00000 -0.00015 -0.00015 3.12294 D23 -3.03862 0.00002 0.00000 -0.00071 -0.00071 -3.03934 D24 0.11411 0.00003 0.00000 -0.00079 -0.00079 0.11332 D25 -2.90397 0.00012 0.00000 -0.00122 -0.00122 -2.90520 D26 0.39490 0.00003 0.00000 -0.00166 -0.00166 0.39324 D27 -1.08018 0.00022 0.00000 0.00158 0.00158 -1.07860 D28 0.10136 0.00007 0.00000 -0.00060 -0.00060 0.10076 D29 -2.88296 -0.00001 0.00000 -0.00103 -0.00103 -2.88399 D30 1.92515 0.00018 0.00000 0.00221 0.00221 1.92735 D31 0.02045 0.00002 0.00000 0.00011 0.00011 0.02055 D32 -3.12318 0.00001 0.00000 0.00003 0.00003 -3.12316 D33 -3.13277 0.00000 0.00000 0.00019 0.00019 -3.13258 D34 0.00679 0.00000 0.00000 0.00011 0.00011 0.00689 D35 0.99073 -0.00003 0.00000 -0.00465 -0.00465 0.98608 D36 -3.13028 -0.00002 0.00000 -0.00455 -0.00455 -3.13483 D37 -1.16639 -0.00003 0.00000 -0.00501 -0.00501 -1.17140 D38 1.81839 -0.00002 0.00000 0.00527 0.00527 1.82366 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011064 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-3.838225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310976 -0.205670 -0.009082 2 6 0 -2.456225 -0.654287 0.557632 3 6 0 -3.453318 0.265380 1.100601 4 6 0 -3.177781 1.694939 0.999453 5 6 0 -1.940201 2.113185 0.350361 6 6 0 -1.044183 1.213231 -0.119765 7 1 0 -4.900749 -1.259720 1.547534 8 1 0 -0.559772 -0.893461 -0.397787 9 1 0 -2.666158 -1.719504 0.645497 10 6 0 -4.661294 -0.203944 1.550631 11 6 0 -4.122023 2.621009 1.358749 12 1 0 -1.761800 3.186061 0.269083 13 1 0 -0.112677 1.521533 -0.589101 14 16 0 -6.029297 0.684602 -0.138271 15 1 0 -4.030347 3.668565 1.096442 16 1 0 -4.942913 2.418444 2.036966 17 1 0 -5.286460 0.345524 2.246808 18 8 0 -5.530653 2.047947 -0.057234 19 8 0 -7.291155 0.167846 0.285371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458234 1.461095 0.000000 4 C 2.848582 2.496941 1.459380 0.000000 5 C 2.429447 2.822790 2.503351 1.458716 0.000000 6 C 1.448001 2.437284 2.862105 2.457016 1.354172 7 H 4.052227 2.705948 2.149590 3.463961 4.644842 8 H 1.090163 2.136952 3.458423 3.937774 3.391936 9 H 2.134639 1.089256 2.183232 3.470657 3.911984 10 C 3.695584 2.459916 1.371859 2.471915 3.770156 11 C 4.214625 3.760882 2.462274 1.370508 2.456640 12 H 3.432850 3.913280 3.476065 2.182174 1.090640 13 H 2.180727 3.397264 3.948784 3.456650 2.138336 14 S 4.803315 3.878627 2.888983 3.232080 4.358935 15 H 4.860746 4.631979 3.451760 2.152086 2.710083 16 H 4.925774 4.220631 2.780532 2.171540 3.457470 17 H 4.604056 3.444296 2.163475 2.797024 4.233035 18 O 4.784013 4.139111 2.972112 2.603308 3.614102 19 O 5.999064 4.911882 3.924680 4.445422 5.693968 6 7 8 9 10 6 C 0.000000 7 H 4.875292 0.000000 8 H 2.179473 4.771006 0.000000 9 H 3.437639 2.453256 2.491516 0.000000 10 C 4.228723 1.082595 4.592848 2.663974 0.000000 11 C 3.693364 3.962589 5.303447 4.633392 2.882358 12 H 2.135002 5.590385 4.304891 5.002411 4.641289 13 H 1.087672 5.935167 2.463471 4.306834 5.314662 14 S 5.013098 2.809973 5.698538 4.207698 2.348049 15 H 4.052776 5.024846 5.923655 5.576347 3.949773 16 H 4.615638 3.710824 6.009048 4.923658 2.681930 17 H 4.934622 1.792921 5.556127 3.700611 1.085085 18 O 4.563888 3.729976 5.785976 4.784647 2.900350 19 O 6.346781 3.056966 6.848693 5.008231 2.941986 11 12 13 14 15 11 C 0.000000 12 H 2.660321 0.000000 13 H 4.591059 2.495343 0.000000 14 S 3.102972 4.963342 5.992503 0.000000 15 H 1.083782 2.462445 4.774823 3.797941 0.000000 16 H 1.083914 3.719425 5.570624 2.986318 1.811122 17 H 2.705992 4.939967 6.016095 2.520988 3.734135 18 O 2.077895 3.950448 5.469411 1.453934 2.491644 19 O 4.148922 6.299496 7.357154 1.427864 4.852396 16 17 18 19 16 H 0.000000 17 H 2.111648 0.000000 18 O 2.206441 2.875150 0.000000 19 O 3.694256 2.810269 2.598370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718117 -1.140538 -0.450479 2 6 0 1.564798 -1.555391 0.125516 3 6 0 0.584272 -0.605748 0.646616 4 6 0 0.885552 0.815932 0.513028 5 6 0 2.130664 1.196880 -0.144565 6 6 0 3.010465 0.270428 -0.593362 7 1 0 -0.890539 -2.093924 1.127242 8 1 0 3.456925 -1.850449 -0.822829 9 1 0 1.335680 -2.614367 0.237548 10 6 0 -0.632101 -1.042836 1.106387 11 6 0 -0.041961 1.766825 0.850394 12 1 0 2.328391 2.264232 -0.250207 13 1 0 3.947517 0.551099 -1.068953 14 16 0 -1.983359 -0.168640 -0.603356 15 1 0 0.068654 2.806290 0.564285 16 1 0 -0.866574 1.594629 1.532474 17 1 0 -1.247478 -0.466431 1.789379 18 8 0 -1.460256 1.187002 -0.553135 19 8 0 -3.254452 -0.652773 -0.168922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108811 0.6910077 0.5919953 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3184012188 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000758 -0.000015 0.000242 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372753843089E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 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 -0.000001364 -0.000000003 -0.000004949 2 6 -0.000002540 0.000001176 0.000000707 3 6 0.000016274 0.000001546 -0.000011272 4 6 0.000016737 -0.000010475 0.000036906 5 6 -0.000000815 0.000001681 -0.000006169 6 6 -0.000000209 0.000000689 -0.000001301 7 1 0.000006045 -0.000012759 0.000003960 8 1 0.000000348 0.000000136 0.000000207 9 1 0.000002904 -0.000000288 0.000005982 10 6 -0.000001146 -0.000014144 0.000006737 11 6 0.000010411 0.000015679 0.000030461 12 1 0.000001839 0.000000134 0.000004893 13 1 0.000000540 -0.000000324 0.000000555 14 16 -0.000056512 0.000024904 -0.000057198 15 1 -0.000032753 -0.000003943 -0.000034661 16 1 0.000011197 -0.000008631 0.000012410 17 1 0.000009986 -0.000000171 0.000024447 18 8 0.000024256 0.000008321 -0.000026764 19 8 -0.000005199 -0.000003529 0.000015048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057198 RMS 0.000016810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000185246 RMS 0.000038695 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08908 0.00604 0.00754 0.00897 0.01117 Eigenvalues --- 0.01639 0.01938 0.02255 0.02277 0.02426 Eigenvalues --- 0.02559 0.02781 0.03044 0.03264 0.04337 Eigenvalues --- 0.04960 0.06457 0.07054 0.07894 0.08475 Eigenvalues --- 0.10280 0.10722 0.10945 0.11128 0.11211 Eigenvalues --- 0.11350 0.14197 0.14848 0.15033 0.16482 Eigenvalues --- 0.20057 0.23857 0.25836 0.26252 0.26375 Eigenvalues --- 0.26663 0.27400 0.27501 0.27969 0.28061 Eigenvalues --- 0.29309 0.40561 0.41603 0.42506 0.45497 Eigenvalues --- 0.49694 0.62030 0.63730 0.66925 0.70769 Eigenvalues --- 0.87036 Eigenvectors required to have negative eigenvalues: R17 D20 D18 R18 D26 1 -0.73690 -0.28113 -0.23756 0.21453 0.17235 A28 R7 R9 D29 R6 1 -0.15925 0.15477 0.13890 0.13881 -0.13585 RFO step: Lambda0=1.423804726D-07 Lambda=-6.42856862D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100818 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00002 0.00002 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00003 0.00000 0.00000 0.00000 2.75783 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58988 0.00004 0.00000 0.00006 0.00006 2.58995 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92665 0.00006 0.00000 -0.00092 -0.00092 3.92573 R18 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 -0.00001 0.00000 -0.00001 -0.00001 2.11845 A6 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.05102 0.00000 0.00000 -0.00004 -0.00004 2.05098 A8 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A9 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A10 2.06222 -0.00002 0.00000 0.00003 0.00003 2.06225 A11 2.11023 0.00009 0.00000 -0.00008 -0.00008 2.11015 A12 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A20 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.13104 -0.00001 0.00000 0.00017 0.00017 2.13121 A23 2.16463 0.00000 0.00000 -0.00025 -0.00025 2.16438 A24 1.67303 0.00015 0.00000 -0.00001 -0.00001 1.67302 A25 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A26 1.73046 -0.00015 0.00000 -0.00154 -0.00154 1.72892 A27 1.43179 0.00000 0.00000 0.00122 0.00122 1.43301 A28 2.24710 -0.00001 0.00000 -0.00017 -0.00017 2.24692 A29 2.12832 0.00019 0.00000 -0.00006 -0.00006 2.12826 D1 -0.02033 0.00001 0.00000 0.00020 0.00020 -0.02014 D2 3.14153 0.00002 0.00000 0.00031 0.00031 -3.14134 D3 3.12226 0.00000 0.00000 0.00007 0.00007 3.12233 D4 0.00094 0.00001 0.00000 0.00018 0.00018 0.00113 D5 0.00491 -0.00001 0.00000 -0.00006 -0.00006 0.00486 D6 -3.13464 -0.00001 0.00000 -0.00015 -0.00015 -3.13479 D7 -3.13764 0.00000 0.00000 0.00006 0.00006 -3.13758 D8 0.00599 0.00000 0.00000 -0.00003 -0.00003 0.00596 D9 0.01018 0.00000 0.00000 -0.00016 -0.00016 0.01002 D10 3.02997 0.00002 0.00000 -0.00021 -0.00021 3.02976 D11 3.13235 -0.00001 0.00000 -0.00027 -0.00027 3.13208 D12 -0.13105 0.00002 0.00000 -0.00032 -0.00032 -0.13136 D13 0.01412 -0.00001 0.00000 0.00000 0.00000 0.01412 D14 3.02317 -0.00001 0.00000 -0.00065 -0.00065 3.02252 D15 -3.00423 -0.00003 0.00000 0.00005 0.00005 -3.00417 D16 0.00482 -0.00003 0.00000 -0.00060 -0.00060 0.00422 D17 0.03382 0.00000 0.00000 -0.00021 -0.00021 0.03361 D18 2.77234 -0.00003 0.00000 -0.00025 -0.00025 2.77209 D19 3.04854 0.00002 0.00000 -0.00026 -0.00026 3.04828 D20 -0.49612 -0.00001 0.00000 -0.00031 -0.00031 -0.49643 D21 -0.02972 0.00002 0.00000 0.00014 0.00014 -0.02958 D22 3.12294 0.00001 0.00000 0.00024 0.00024 3.12318 D23 -3.03934 0.00000 0.00000 0.00079 0.00079 -3.03854 D24 0.11332 0.00000 0.00000 0.00089 0.00089 0.11421 D25 -2.90520 -0.00002 0.00000 0.00151 0.00151 -2.90369 D26 0.39324 0.00001 0.00000 0.00114 0.00114 0.39437 D27 -1.07860 -0.00010 0.00000 -0.00032 -0.00032 -1.07893 D28 0.10076 -0.00002 0.00000 0.00084 0.00084 0.10160 D29 -2.88399 0.00001 0.00000 0.00047 0.00047 -2.88352 D30 1.92735 -0.00009 0.00000 -0.00099 -0.00099 1.92637 D31 0.02055 -0.00001 0.00000 -0.00011 -0.00011 0.02044 D32 -3.12316 0.00000 0.00000 -0.00002 -0.00002 -3.12318 D33 -3.13258 0.00000 0.00000 -0.00022 -0.00022 -3.13280 D34 0.00689 0.00000 0.00000 -0.00012 -0.00012 0.00677 D35 0.98608 0.00002 0.00000 0.00254 0.00254 0.98862 D36 -3.13483 0.00001 0.00000 0.00235 0.00235 -3.13248 D37 -1.17140 0.00003 0.00000 0.00275 0.00275 -1.16865 D38 1.82366 -0.00003 0.00000 -0.00338 -0.00338 1.82027 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005003 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-2.502388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310796 -0.205576 -0.009115 2 6 0 -2.455938 -0.654361 0.557681 3 6 0 -3.453164 0.265141 1.100709 4 6 0 -3.177739 1.694729 0.999693 5 6 0 -1.940184 2.113167 0.350695 6 6 0 -1.044120 1.213357 -0.119625 7 1 0 -4.900468 -1.260195 1.547127 8 1 0 -0.559540 -0.893255 -0.397915 9 1 0 -2.665646 -1.719610 0.645671 10 6 0 -4.661112 -0.204398 1.550585 11 6 0 -4.122438 2.620633 1.358348 12 1 0 -1.761799 3.186069 0.269739 13 1 0 -0.112637 1.521797 -0.588910 14 16 0 -6.030034 0.685123 -0.138406 15 1 0 -4.031634 3.668000 1.094996 16 1 0 -4.943079 2.417937 2.036828 17 1 0 -5.286261 0.344809 2.246969 18 8 0 -5.529384 2.047821 -0.058696 19 8 0 -7.292007 0.170493 0.287514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 S 4.804298 3.879809 2.889992 3.232671 4.359519 15 H 4.860722 4.631882 3.451683 2.152213 2.710287 16 H 4.925666 4.220517 2.780413 2.171429 3.457355 17 H 4.604038 3.444236 2.163447 2.797114 4.233105 18 O 4.782964 4.138572 2.972012 2.602901 3.613063 19 O 6.000359 4.913343 3.925170 4.444963 5.693855 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491510 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693355 3.962549 5.303405 4.633342 2.882346 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 S 5.013853 2.810907 5.699555 4.209112 2.349018 15 H 4.052878 5.024580 5.923620 5.576214 3.949591 16 H 4.615537 3.710833 6.008942 4.923547 2.681898 17 H 4.934664 1.792945 5.556088 3.700487 1.085077 18 O 4.562634 3.730572 5.784838 4.784419 2.901063 19 O 6.347394 3.058260 6.850364 5.010387 2.942363 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 S 3.102483 4.963784 5.993211 0.000000 15 H 1.083780 2.462815 4.774963 3.796372 0.000000 16 H 1.083915 3.719297 5.570524 2.985927 1.811198 17 H 2.706198 4.940044 6.016137 2.521711 3.734265 18 O 2.077409 3.949453 5.467996 1.453943 2.489828 19 O 4.146811 6.298985 7.357819 1.427875 4.849187 16 17 18 19 16 H 0.000000 17 H 2.111823 0.000000 18 O 2.207251 2.876708 0.000000 19 O 3.691689 2.809425 2.598280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718747 -1.139530 -0.451113 2 6 0 1.565625 -1.555281 0.124628 3 6 0 0.584630 -0.606442 0.646332 4 6 0 0.885358 0.815452 0.513803 5 6 0 2.130372 1.197407 -0.143375 6 6 0 3.010542 0.271658 -0.592905 7 1 0 -0.889620 -2.095639 1.125402 8 1 0 3.457856 -1.848861 -0.823967 9 1 0 1.337057 -2.614436 0.236093 10 6 0 -0.631611 -1.044425 1.105594 11 6 0 -0.042935 1.765664 0.851079 12 1 0 2.327754 2.264921 -0.248001 13 1 0 3.947518 0.553067 -1.068206 14 16 0 -1.983934 -0.168575 -0.603789 15 1 0 0.066496 2.805151 0.564600 16 1 0 -0.867292 1.592644 1.533260 17 1 0 -1.247202 -0.468908 1.789128 18 8 0 -1.459268 1.186488 -0.553977 19 8 0 -3.254981 -0.651207 -0.167517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113731 0.6908593 0.5919457 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166212837 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 0.000003 -0.000069 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778320610E-02 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9999 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 0.000001374 0.000001987 -0.000000607 2 6 -0.000001809 0.000000312 0.000001143 3 6 0.000003793 0.000002943 -0.000003221 4 6 0.000009551 -0.000009464 -0.000000133 5 6 -0.000003037 0.000000903 0.000002854 6 6 0.000000729 -0.000002889 -0.000000678 7 1 -0.000000309 0.000001074 -0.000000862 8 1 -0.000000049 0.000000006 -0.000000013 9 1 -0.000000007 0.000000044 -0.000000109 10 6 -0.000006655 0.000003453 -0.000001072 11 6 -0.000018288 0.000000894 -0.000014296 12 1 0.000000098 -0.000000066 0.000000050 13 1 -0.000000078 0.000000005 0.000000005 14 16 0.000001809 -0.000012270 0.000004000 15 1 0.000002555 0.000001707 0.000002778 16 1 0.000001402 -0.000000253 0.000003373 17 1 0.000000478 -0.000000813 -0.000001026 18 8 0.000007842 0.000012573 0.000007190 19 8 0.000000602 -0.000000146 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018288 RMS 0.000004823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023907 RMS 0.000004997 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08561 0.00547 0.00736 0.00883 0.01114 Eigenvalues --- 0.01656 0.01877 0.02241 0.02280 0.02429 Eigenvalues --- 0.02588 0.02776 0.03045 0.03252 0.04318 Eigenvalues --- 0.04960 0.06452 0.07045 0.07891 0.08477 Eigenvalues --- 0.10282 0.10723 0.10946 0.11135 0.11211 Eigenvalues --- 0.11416 0.14197 0.14848 0.15032 0.16482 Eigenvalues --- 0.20068 0.23870 0.25838 0.26252 0.26375 Eigenvalues --- 0.26663 0.27399 0.27501 0.27972 0.28061 Eigenvalues --- 0.29293 0.40562 0.41606 0.42510 0.45496 Eigenvalues --- 0.49707 0.62065 0.63730 0.66929 0.70773 Eigenvalues --- 0.87252 Eigenvectors required to have negative eigenvalues: R17 D20 D18 R18 A28 1 -0.72586 -0.28832 -0.24511 0.21506 -0.16546 D26 R7 R9 R6 D29 1 0.16393 0.15480 0.13798 -0.13508 0.13064 RFO step: Lambda0=8.377281556D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008217 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A24 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.72892 0.00001 0.00000 0.00007 0.00007 1.72899 A27 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 D1 -0.02014 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13758 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02976 0.00000 0.00000 0.00005 0.00005 3.02981 D11 3.13208 0.00000 0.00000 0.00002 0.00002 3.13210 D12 -0.13136 0.00000 0.00000 0.00005 0.00005 -0.13131 D13 0.01412 0.00000 0.00000 -0.00003 -0.00003 0.01409 D14 3.02252 0.00000 0.00000 -0.00002 -0.00002 3.02250 D15 -3.00417 0.00000 0.00000 -0.00006 -0.00006 -3.00424 D16 0.00422 0.00000 0.00000 -0.00005 -0.00005 0.00417 D17 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D18 2.77209 0.00000 0.00000 0.00013 0.00013 2.77222 D19 3.04828 0.00000 0.00000 0.00001 0.00001 3.04829 D20 -0.49643 0.00000 0.00000 0.00016 0.00016 -0.49627 D21 -0.02958 0.00000 0.00000 0.00003 0.00003 -0.02955 D22 3.12318 0.00000 0.00000 0.00002 0.00002 3.12320 D23 -3.03854 0.00000 0.00000 0.00001 0.00001 -3.03853 D24 0.11421 0.00000 0.00000 0.00001 0.00001 0.11422 D25 -2.90369 0.00000 0.00000 -0.00007 -0.00007 -2.90376 D26 0.39437 0.00000 0.00000 -0.00004 -0.00004 0.39433 D27 -1.07893 0.00001 0.00000 0.00005 0.00005 -1.07888 D28 0.10160 0.00000 0.00000 -0.00005 -0.00005 0.10155 D29 -2.88352 0.00000 0.00000 -0.00003 -0.00003 -2.88354 D30 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02044 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98862 0.00000 0.00000 -0.00022 -0.00022 0.98840 D36 -3.13248 0.00000 0.00000 -0.00020 -0.00020 -3.13267 D37 -1.16865 0.00000 0.00000 -0.00021 -0.00021 -1.16886 D38 1.82027 0.00000 0.00000 0.00019 0.00019 1.82047 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy= 1.336748D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,18) 2.0774 -DE/DX = 0.0 ! ! R18 R(14,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(14,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8316 -DE/DX = 0.0 ! ! A20 A(3,10,17) 122.9921 -DE/DX = 0.0 ! ! A21 A(7,10,17) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,15) 122.1094 -DE/DX = 0.0 ! ! A23 A(4,11,16) 124.0099 -DE/DX = 0.0 ! ! A24 A(4,11,18) 95.857 -DE/DX = 0.0 ! ! A25 A(15,11,16) 113.3444 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.0596 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1056 -DE/DX = 0.0 ! ! A28 A(18,14,19) 128.7392 -DE/DX = 0.0 ! ! A29 A(11,18,14) 121.9402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6101 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.77 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5926 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4549 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5265 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8092 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1775 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1265 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2418 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.9259 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 158.8291 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 174.6536 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) -28.4432 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6948 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9449 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0957 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.544 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -166.3691 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 22.596 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -61.8179 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 5.8215 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -165.2135 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 110.3727 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,18,14) 56.6438 -DE/DX = 0.0 ! ! D36 D(15,11,18,14) -179.4777 -DE/DX = 0.0 ! ! D37 D(16,11,18,14) -66.9586 -DE/DX = 0.0 ! ! D38 D(19,14,18,11) 104.294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310796 -0.205576 -0.009115 2 6 0 -2.455938 -0.654361 0.557681 3 6 0 -3.453164 0.265141 1.100709 4 6 0 -3.177739 1.694729 0.999693 5 6 0 -1.940184 2.113167 0.350695 6 6 0 -1.044120 1.213357 -0.119625 7 1 0 -4.900468 -1.260195 1.547127 8 1 0 -0.559540 -0.893255 -0.397915 9 1 0 -2.665646 -1.719610 0.645671 10 6 0 -4.661112 -0.204398 1.550585 11 6 0 -4.122438 2.620633 1.358348 12 1 0 -1.761799 3.186069 0.269739 13 1 0 -0.112637 1.521797 -0.588910 14 16 0 -6.030034 0.685123 -0.138406 15 1 0 -4.031634 3.668000 1.094996 16 1 0 -4.943079 2.417937 2.036828 17 1 0 -5.286261 0.344809 2.246969 18 8 0 -5.529384 2.047821 -0.058696 19 8 0 -7.292007 0.170493 0.287514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 S 4.804298 3.879809 2.889992 3.232671 4.359519 15 H 4.860722 4.631882 3.451683 2.152213 2.710287 16 H 4.925666 4.220517 2.780413 2.171429 3.457355 17 H 4.604038 3.444236 2.163447 2.797114 4.233105 18 O 4.782964 4.138572 2.972012 2.602901 3.613063 19 O 6.000359 4.913343 3.925170 4.444963 5.693855 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491510 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693355 3.962549 5.303405 4.633342 2.882346 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 S 5.013853 2.810907 5.699555 4.209112 2.349018 15 H 4.052878 5.024580 5.923620 5.576214 3.949591 16 H 4.615537 3.710833 6.008942 4.923547 2.681898 17 H 4.934664 1.792945 5.556088 3.700487 1.085077 18 O 4.562634 3.730572 5.784838 4.784419 2.901063 19 O 6.347394 3.058260 6.850364 5.010387 2.942363 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 S 3.102483 4.963784 5.993211 0.000000 15 H 1.083780 2.462815 4.774963 3.796372 0.000000 16 H 1.083915 3.719297 5.570524 2.985927 1.811198 17 H 2.706198 4.940044 6.016137 2.521711 3.734265 18 O 2.077409 3.949453 5.467996 1.453943 2.489828 19 O 4.146811 6.298985 7.357819 1.427875 4.849187 16 17 18 19 16 H 0.000000 17 H 2.111823 0.000000 18 O 2.207251 2.876708 0.000000 19 O 3.691689 2.809425 2.598280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718747 -1.139530 -0.451113 2 6 0 1.565625 -1.555281 0.124628 3 6 0 0.584630 -0.606442 0.646332 4 6 0 0.885358 0.815452 0.513803 5 6 0 2.130372 1.197407 -0.143375 6 6 0 3.010542 0.271658 -0.592905 7 1 0 -0.889620 -2.095639 1.125402 8 1 0 3.457856 -1.848861 -0.823967 9 1 0 1.337057 -2.614436 0.236093 10 6 0 -0.631611 -1.044425 1.105594 11 6 0 -0.042935 1.765664 0.851079 12 1 0 2.327754 2.264921 -0.248001 13 1 0 3.947518 0.553067 -1.068206 14 16 0 -1.983934 -0.168575 -0.603789 15 1 0 0.066496 2.805151 0.564600 16 1 0 -0.867292 1.592644 1.533260 17 1 0 -1.247202 -0.468908 1.789128 18 8 0 -1.459268 1.186488 -0.553977 19 8 0 -3.254981 -0.651207 -0.167517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113731 0.6908593 0.5919457 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 7 1PY 0.00878 0.11234 -0.04611 0.01501 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31984 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 13 4 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27741 14 1PX -0.02075 0.01403 -0.05371 0.17129 0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 19 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 22 1PX -0.00475 -0.10053 0.04687 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 27 9 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 28 10 C 1S 0.09249 0.17710 -0.02935 -0.29949 -0.30796 29 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10423 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 31 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 32 11 C 1S 0.03904 0.20251 0.00424 -0.35200 0.29780 33 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 34 1PY -0.02377 -0.08028 0.00041 0.08843 -0.01650 35 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 39 1PX -0.15321 0.15557 0.28716 -0.00746 -0.03910 40 1PY 0.12469 0.09535 0.32011 0.08976 0.01915 41 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 42 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 43 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 44 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 45 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 46 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 47 15 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 48 16 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 49 17 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 50 18 O 1S 0.40302 0.17223 0.59208 0.15136 0.03339 51 1PX -0.10522 0.01917 -0.04834 -0.06495 0.01665 52 1PY -0.21446 -0.04575 -0.17578 -0.05217 0.01446 53 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 54 19 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04954 55 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00386 56 1PY 0.11708 -0.02569 -0.02514 0.01212 0.00986 57 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 2 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 4 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 6 1PX 0.17807 0.11895 0.02564 0.16423 -0.19338 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 8 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09388 9 3 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 10 1PX 0.14889 -0.23834 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 12 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07645 13 4 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 14 1PX -0.14444 -0.18321 -0.10338 0.08941 -0.12488 15 1PY 0.13546 0.11249 -0.28260 0.08297 -0.06004 16 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 17 5 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10915 18 1PX -0.14320 0.15736 -0.06829 -0.15535 0.19428 19 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 21 6 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07494 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 26 8 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 28 10 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 29 1PX -0.03949 -0.09165 0.07831 -0.16433 0.11442 30 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 31 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 32 11 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 33 1PX 0.01653 -0.09878 0.03095 0.14314 -0.11432 34 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 35 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 39 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 40 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 41 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 42 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 43 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 44 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 45 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 46 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 47 15 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 48 16 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 49 17 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 50 18 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 51 1PX 0.03125 0.04679 -0.00922 -0.08625 -0.05600 52 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16210 53 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 54 19 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 55 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 56 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 57 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.03268 -0.03112 0.18268 0.00426 -0.02844 2 1PX 0.27513 -0.12697 0.10999 0.00954 0.16908 3 1PY -0.18980 -0.27659 -0.12774 0.00342 -0.10032 4 1PZ -0.14156 0.06506 -0.05647 -0.09730 -0.02892 5 2 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 6 1PX -0.12527 0.20478 0.06593 -0.09694 -0.06563 7 1PY -0.25011 -0.18299 0.20865 0.02375 -0.07554 8 1PZ 0.05739 -0.09876 -0.03371 -0.08259 0.11039 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17248 11 1PY -0.07303 0.27014 -0.03601 -0.01852 0.08694 12 1PZ 0.06406 0.05656 0.06072 -0.23564 0.05458 13 4 C 1S 0.09592 -0.01551 -0.21243 -0.01720 0.06751 14 1PX -0.11852 -0.18830 0.11581 -0.07691 0.14036 15 1PY 0.14140 -0.20251 -0.13188 -0.00400 -0.14859 16 1PZ 0.05577 0.10834 -0.04904 -0.23941 0.02314 17 5 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 18 1PX -0.00478 0.25132 0.03361 -0.08446 -0.05739 19 1PY 0.27969 0.06210 0.22376 0.04682 0.00832 20 1PZ 0.00071 -0.12403 -0.01627 -0.08631 0.08612 21 6 C 1S 0.04184 -0.02306 -0.19246 -0.01158 -0.01725 22 1PX 0.32493 -0.00227 -0.13979 0.00300 0.14045 23 1PY 0.04235 0.31659 -0.03664 -0.02904 0.02781 24 1PZ 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-0.07940 0.14960 25 7 H 1S -0.00233 0.02402 -0.09946 -0.26704 -0.26893 26 8 H 1S 0.10241 -0.16875 -0.14374 -0.08173 -0.11740 27 9 H 1S 0.05580 -0.28768 -0.01039 0.08340 0.13060 28 10 C 1S -0.04931 0.01752 0.00553 0.03640 -0.03574 29 1PX -0.14356 -0.15051 0.23126 -0.02179 0.04186 30 1PY 0.00272 0.00557 0.08247 0.42862 0.35502 31 1PZ 0.06607 0.12166 -0.08420 0.12045 0.14601 32 11 C 1S -0.02898 -0.02076 -0.01277 -0.02965 -0.03302 33 1PX -0.12106 0.11884 0.16005 0.17489 -0.02598 34 1PY 0.07112 -0.04012 -0.19329 0.42930 -0.11914 35 1PZ 0.10511 -0.05700 -0.09978 -0.26522 0.13857 36 12 H 1S 0.04868 0.29748 -0.00163 -0.11613 0.09891 37 13 H 1S 0.09388 0.19810 -0.12680 0.12680 -0.08606 38 14 S 1S -0.08459 -0.01279 -0.09969 -0.00941 0.04065 39 1PX 0.06175 -0.02729 -0.21434 -0.00941 0.10211 40 1PY 0.22064 -0.00729 0.14118 0.03339 -0.15837 41 1PZ 0.34473 0.01222 0.26333 0.04899 -0.03997 42 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 43 1D+1 -0.00739 -0.00589 -0.02287 -0.00838 0.00145 44 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 45 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 46 1D-2 -0.03917 -0.00125 -0.06340 -0.01592 0.05733 47 15 H 1S 0.00422 -0.01014 -0.11658 0.35521 -0.13447 48 16 H 1S 0.11015 -0.09509 -0.11405 -0.27054 0.09132 49 17 H 1S 0.08129 0.12170 -0.09427 0.22141 0.17232 50 18 O 1S -0.16458 0.02511 0.01460 -0.00385 0.05784 51 1PX -0.19821 -0.01109 -0.20883 -0.02435 0.17642 52 1PY -0.20194 0.03691 0.17312 0.03480 -0.02625 53 1PZ 0.33168 -0.03084 0.28040 -0.05409 -0.05893 54 19 O 1S 0.08898 -0.02425 -0.14031 -0.00532 0.01100 55 1PX -0.13374 0.03733 0.13288 0.00410 0.10335 56 1PY 0.13577 0.01142 0.36543 0.06517 -0.26208 57 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S 0.00770 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10791 -0.27343 -0.08995 0.02537 -0.01669 3 1PY -0.15889 0.04001 0.02177 0.30216 -0.04338 4 1PZ 0.29497 0.12311 -0.25728 0.06158 0.02583 5 2 C 1S 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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 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.633190 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543475 11 C -0.089121 12 H 0.143321 13 H 0.154487 14 S 1.198155 15 H 0.147765 16 H 0.147592 17 H 0.178585 18 O -0.638809 19 O -0.633190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206235 14 S 1.198155 18 O -0.638809 19 O -0.633190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166212837D+02 E-N=-6.031500342144D+02 KE=-3.430472304539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903632 2 O -1.101676 -1.079850 3 O -1.080559 -0.893060 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679374 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420817 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469508 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366192 28 O -0.343875 -0.288718 29 O -0.312834 -0.335543 30 V -0.038823 -0.289049 31 V -0.013120 -0.178002 32 V 0.022820 -0.163635 33 V 0.030635 -0.238910 34 V 0.040734 -0.195652 35 V 0.088662 -0.205858 36 V 0.100917 -0.068902 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255880 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472304539D+01 1\1\GINC-CX1-102-17-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\07-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral =grid=ultrafine pop=full\\Title Card Required\\0,1\C,-1.3107955438,-0. 2055763168,-0.0091147356\C,-2.4559378266,-0.6543609055,0.5576814153\C, -3.4531639338,0.2651409354,1.1007093063\C,-3.1777392845,1.6947290456,0 .9996931486\C,-1.9401844204,2.1131670736,0.3506948132\C,-1.044120423,1 .2133571804,-0.1196253804\H,-4.9004681016,-1.2601948194,1.5471267626\H ,-0.5595400261,-0.8932549756,-0.3979153901\H,-2.6656462744,-1.71961031 21,0.6456711749\C,-4.6611117276,-0.2043976319,1.5505846094\C,-4.122437 6258,2.6206326715,1.3583484856\H,-1.7617988717,3.1860689319,0.26973944 68\H,-0.1126365511,1.5217971009,-0.5889096637\S,-6.0300342184,0.685122 6166,-0.1384060554\H,-4.0316343961,3.6680004436,1.0949958988\H,-4.9430 792506,2.4179373495,2.0368276289\H,-5.2862611481,0.3448089853,2.246969 2409\O,-5.5293842179,2.0478206421,-0.0586956429\O,-7.2920070684,0.1704 930247,0.2875137768\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.0037278\ RMSD=4.138e-09\RMSF=4.823e-06\Dipole=1.1055317,0.2425834,-0.145088\PG= C01 [X(C8H8O2S1)]\\@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 05:32:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3107955438,-0.2055763168,-0.0091147356 C,0,-2.4559378266,-0.6543609055,0.5576814153 C,0,-3.4531639338,0.2651409354,1.1007093063 C,0,-3.1777392845,1.6947290456,0.9996931486 C,0,-1.9401844204,2.1131670736,0.3506948132 C,0,-1.044120423,1.2133571804,-0.1196253804 H,0,-4.9004681016,-1.2601948194,1.5471267626 H,0,-0.5595400261,-0.8932549756,-0.3979153901 H,0,-2.6656462744,-1.7196103121,0.6456711749 C,0,-4.6611117276,-0.2043976319,1.5505846094 C,0,-4.1224376258,2.6206326715,1.3583484856 H,0,-1.7617988717,3.1860689319,0.2697394468 H,0,-0.1126365511,1.5217971009,-0.5889096637 S,0,-6.0300342184,0.6851226166,-0.1384060554 H,0,-4.0316343961,3.6680004436,1.0949958988 H,0,-4.9430792506,2.4179373495,2.0368276289 H,0,-5.2862611481,0.3448089853,2.2469692409 O,0,-5.5293842179,2.0478206421,-0.0586956429 O,0,-7.2920070684,0.1704930247,0.2875137768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.0774 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8316 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 122.9921 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 111.61 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 122.1094 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 124.0099 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 95.857 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 113.3444 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 99.0596 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.1056 calculate D2E/DX2 analytically ! ! A28 A(18,14,19) 128.7392 calculate D2E/DX2 analytically ! ! A29 A(11,18,14) 121.9402 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9857 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6101 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.77 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3416 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5741 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5926 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4549 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5265 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8092 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1775 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1265 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2418 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.9259 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 158.8291 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 174.6536 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) -28.4432 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6948 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9449 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0957 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.544 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,15) -166.3691 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 22.596 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -61.8179 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 5.8215 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -165.2135 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 110.3727 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1712 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9448 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4959 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,14) 56.6438 calculate D2E/DX2 analytically ! ! D36 D(15,11,18,14) -179.4777 calculate D2E/DX2 analytically ! ! D37 D(16,11,18,14) -66.9586 calculate D2E/DX2 analytically ! ! D38 D(19,14,18,11) 104.294 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310796 -0.205576 -0.009115 2 6 0 -2.455938 -0.654361 0.557681 3 6 0 -3.453164 0.265141 1.100709 4 6 0 -3.177739 1.694729 0.999693 5 6 0 -1.940184 2.113167 0.350695 6 6 0 -1.044120 1.213357 -0.119625 7 1 0 -4.900468 -1.260195 1.547127 8 1 0 -0.559540 -0.893255 -0.397915 9 1 0 -2.665646 -1.719610 0.645671 10 6 0 -4.661112 -0.204398 1.550585 11 6 0 -4.122438 2.620633 1.358348 12 1 0 -1.761799 3.186069 0.269739 13 1 0 -0.112637 1.521797 -0.588910 14 16 0 -6.030034 0.685123 -0.138406 15 1 0 -4.031634 3.668000 1.094996 16 1 0 -4.943079 2.417937 2.036828 17 1 0 -5.286261 0.344809 2.246969 18 8 0 -5.529384 2.047821 -0.058696 19 8 0 -7.292007 0.170493 0.287514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 S 4.804298 3.879809 2.889992 3.232671 4.359519 15 H 4.860722 4.631882 3.451683 2.152213 2.710287 16 H 4.925666 4.220517 2.780413 2.171429 3.457355 17 H 4.604038 3.444236 2.163447 2.797114 4.233105 18 O 4.782964 4.138572 2.972012 2.602901 3.613063 19 O 6.000359 4.913343 3.925170 4.444963 5.693855 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491510 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693355 3.962549 5.303405 4.633342 2.882346 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 S 5.013853 2.810907 5.699555 4.209112 2.349018 15 H 4.052878 5.024580 5.923620 5.576214 3.949591 16 H 4.615537 3.710833 6.008942 4.923547 2.681898 17 H 4.934664 1.792945 5.556088 3.700487 1.085077 18 O 4.562634 3.730572 5.784838 4.784419 2.901063 19 O 6.347394 3.058260 6.850364 5.010387 2.942363 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 S 3.102483 4.963784 5.993211 0.000000 15 H 1.083780 2.462815 4.774963 3.796372 0.000000 16 H 1.083915 3.719297 5.570524 2.985927 1.811198 17 H 2.706198 4.940044 6.016137 2.521711 3.734265 18 O 2.077409 3.949453 5.467996 1.453943 2.489828 19 O 4.146811 6.298985 7.357819 1.427875 4.849187 16 17 18 19 16 H 0.000000 17 H 2.111823 0.000000 18 O 2.207251 2.876708 0.000000 19 O 3.691689 2.809425 2.598280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718747 -1.139530 -0.451113 2 6 0 1.565625 -1.555281 0.124628 3 6 0 0.584630 -0.606442 0.646332 4 6 0 0.885358 0.815452 0.513803 5 6 0 2.130372 1.197407 -0.143375 6 6 0 3.010542 0.271658 -0.592905 7 1 0 -0.889620 -2.095639 1.125402 8 1 0 3.457856 -1.848861 -0.823967 9 1 0 1.337057 -2.614436 0.236093 10 6 0 -0.631611 -1.044425 1.105594 11 6 0 -0.042935 1.765664 0.851079 12 1 0 2.327754 2.264921 -0.248001 13 1 0 3.947518 0.553067 -1.068206 14 16 0 -1.983934 -0.168575 -0.603789 15 1 0 0.066496 2.805151 0.564600 16 1 0 -0.867292 1.592644 1.533260 17 1 0 -1.247202 -0.468908 1.789128 18 8 0 -1.459268 1.186488 -0.553977 19 8 0 -3.254981 -0.651207 -0.167517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113731 0.6908593 0.5919457 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137686843735 -2.153400168098 -0.852480919306 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 2.958602851018 -2.939055255287 0.235512787726 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 1.104789801619 -1.146009889400 1.221391226029 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.673084955465 1.540980893940 0.970947401666 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 4.025819318460 2.262771387478 -0.270939449096 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.689100683387 0.513358287094 -1.120427858767 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.681138752859 -3.960183944203 2.126700790716 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 6.534401658072 -3.493841002056 -1.557071517463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.526672279257 -4.940567373707 0.446150935725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.193571862541 -1.973678146511 2.089270747516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.081135082207 3.336621382701 1.608306010948 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.398818477700 4.280081244933 -0.468654554961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.459727345320 1.045144677467 -2.018617100720 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 S14 Shell 14 SPD 6 bf 38 - 46 -3.749092567533 -0.318559789604 -1.140995597712 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 H15 Shell 15 S 6 bf 47 - 47 0.125659076047 5.300967687035 1.066939424450 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 H16 Shell 16 S 6 bf 48 - 48 -1.638944339385 3.009660877855 2.897441892545 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 -2.356869773618 -0.886106890812 3.380962386614 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 O18 Shell 18 SP 6 bf 50 - 53 -2.757616474299 2.242136877701 -1.046864941458 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 O19 Shell 19 SP 6 bf 54 - 57 -6.151022268654 -1.230603076995 -0.316560355267 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166212837 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: "chk.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) = -0.372778320639E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14887 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 7 1PY 0.00878 0.11234 -0.04611 0.01501 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06750 0.38694 -0.10598 -0.27089 -0.31984 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00788 0.04435 0.00588 -0.07191 0.19085 12 1PZ -0.00165 -0.03436 0.01765 -0.06424 -0.00616 13 4 C 1S 0.04704 0.38666 -0.09376 -0.29623 0.27741 14 1PX -0.02075 0.01403 -0.05371 0.17129 0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31334 -0.14635 0.12572 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 19 1PY -0.00487 -0.10197 0.05335 -0.09071 0.00507 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16338 0.35597 0.19456 22 1PX -0.00475 -0.10053 0.04687 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06083 27 9 H 1S 0.00777 0.09560 -0.04689 0.04020 -0.16973 28 10 C 1S 0.09249 0.17710 -0.02935 -0.29949 -0.30796 29 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10423 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 31 1PZ -0.02721 -0.03524 0.00458 0.01834 0.03988 32 11 C 1S 0.03904 0.20251 0.00424 -0.35200 0.29780 33 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 34 1PY -0.02377 -0.08028 0.00041 0.08843 -0.01650 35 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02713 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 S 1S 0.62413 -0.03484 0.04119 0.03671 -0.00784 39 1PX -0.15321 0.15557 0.28716 -0.00746 -0.03910 40 1PY 0.12469 0.09535 0.32011 0.08976 0.01915 41 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 42 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 43 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 44 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 45 1D+2 0.00546 -0.02478 -0.07262 -0.01774 0.00298 46 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 47 15 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 48 16 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 49 17 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09490 50 18 O 1S 0.40302 0.17223 0.59208 0.15136 0.03339 51 1PX -0.10522 0.01917 -0.04834 -0.06495 0.01665 52 1PY -0.21446 -0.04575 -0.17578 -0.05217 0.01446 53 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 54 19 O 1S 0.47652 -0.24402 -0.49701 -0.03440 0.04954 55 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00386 56 1PY 0.11708 -0.02569 -0.02514 0.01212 0.00986 57 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26573 0.10561 0.14541 -0.19176 2 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 4 1PZ 0.04253 -0.09418 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 6 1PX 0.17807 0.11895 0.02564 0.16423 -0.19338 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 8 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09388 9 3 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 10 1PX 0.14889 -0.23834 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 12 1PZ -0.06093 0.10571 0.00152 0.00068 -0.07645 13 4 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 14 1PX -0.14444 -0.18321 -0.10338 0.08941 -0.12488 15 1PY 0.13546 0.11249 -0.28260 0.08297 -0.06004 16 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 17 5 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10915 18 1PX -0.14320 0.15736 -0.06829 -0.15535 0.19428 19 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10093 21 6 C 1S -0.25336 0.30969 0.09791 -0.16778 0.18872 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07494 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 26 8 H 1S 0.15553 0.17754 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 28 10 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 29 1PX -0.03949 -0.09165 0.07831 -0.16433 0.11442 30 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 31 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 32 11 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20960 33 1PX 0.01653 -0.09878 0.03095 0.14314 -0.11432 34 1PY 0.00058 0.04045 -0.18318 -0.06415 0.09305 35 1PZ -0.00078 0.05377 0.00329 -0.01969 0.09787 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06184 37 13 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 38 14 S 1S -0.03712 0.01419 0.00795 0.41392 0.31698 39 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 40 1PY 0.01866 -0.04693 0.01637 -0.03753 -0.00531 41 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 42 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 43 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 44 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 45 1D+2 0.00530 0.00477 0.00184 -0.00833 0.00241 46 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 47 15 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13064 48 16 H 1S 0.16105 0.18874 -0.07485 -0.11662 0.17108 49 17 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17717 50 18 O 1S 0.05050 -0.04618 -0.03670 -0.41144 -0.30346 51 1PX 0.03125 0.04679 -0.00922 -0.08625 -0.05600 52 1PY 0.03600 0.02007 -0.03590 -0.24658 -0.16210 53 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 54 19 O 1S 0.06762 -0.04545 0.00981 -0.41212 -0.29642 55 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 56 1PY 0.00847 -0.01254 0.00732 0.05158 0.06851 57 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.03268 -0.03112 0.18268 0.00426 -0.02844 2 1PX 0.27513 -0.12697 0.10999 0.00954 0.16908 3 1PY -0.18980 -0.27659 -0.12774 0.00342 -0.10032 4 1PZ -0.14156 0.06506 -0.05647 -0.09730 -0.02892 5 2 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 6 1PX -0.12527 0.20478 0.06593 -0.09694 -0.06563 7 1PY -0.25011 -0.18299 0.20865 0.02375 -0.07554 8 1PZ 0.05739 -0.09876 -0.03371 -0.08259 0.11039 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17248 11 1PY -0.07303 0.27014 -0.03601 -0.01852 0.08694 12 1PZ 0.06406 0.05656 0.06072 -0.23564 0.05458 13 4 C 1S 0.09592 -0.01551 -0.21243 -0.01720 0.06751 14 1PX -0.11852 -0.18830 0.11581 -0.07691 0.14036 15 1PY 0.14140 -0.20251 -0.13188 -0.00400 -0.14859 16 1PZ 0.05577 0.10834 -0.04904 -0.23941 0.02314 17 5 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 18 1PX -0.00478 0.25132 0.03361 -0.08446 -0.05739 19 1PY 0.27969 0.06210 0.22376 0.04682 0.00832 20 1PZ 0.00071 -0.12403 -0.01627 -0.08631 0.08612 21 6 C 1S 0.04184 -0.02306 -0.19246 -0.01158 -0.01725 22 1PX 0.32493 -0.00227 -0.13979 0.00300 0.14045 23 1PY 0.04235 0.31659 -0.03664 -0.02904 0.02781 24 1PZ 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-0.07940 0.14960 25 7 H 1S -0.00233 0.02402 -0.09946 -0.26704 -0.26893 26 8 H 1S 0.10241 -0.16875 -0.14374 -0.08173 -0.11740 27 9 H 1S 0.05580 -0.28768 -0.01039 0.08340 0.13060 28 10 C 1S -0.04931 0.01752 0.00553 0.03640 -0.03574 29 1PX -0.14356 -0.15051 0.23126 -0.02179 0.04186 30 1PY 0.00272 0.00557 0.08247 0.42862 0.35502 31 1PZ 0.06607 0.12166 -0.08420 0.12045 0.14601 32 11 C 1S -0.02898 -0.02076 -0.01277 -0.02965 -0.03302 33 1PX -0.12106 0.11884 0.16005 0.17489 -0.02598 34 1PY 0.07112 -0.04012 -0.19329 0.42930 -0.11914 35 1PZ 0.10511 -0.05700 -0.09978 -0.26522 0.13857 36 12 H 1S 0.04868 0.29748 -0.00163 -0.11613 0.09891 37 13 H 1S 0.09388 0.19810 -0.12680 0.12680 -0.08606 38 14 S 1S -0.08459 -0.01279 -0.09969 -0.00941 0.04065 39 1PX 0.06175 -0.02729 -0.21434 -0.00941 0.10211 40 1PY 0.22064 -0.00729 0.14118 0.03339 -0.15837 41 1PZ 0.34473 0.01222 0.26333 0.04899 -0.03997 42 1D 0 0.02519 0.00339 0.01996 0.01325 -0.00744 43 1D+1 -0.00739 -0.00589 -0.02287 -0.00838 0.00145 44 1D-1 0.03561 -0.00642 0.02981 -0.00828 -0.01528 45 1D+2 -0.04121 0.00033 0.02528 0.00630 -0.00606 46 1D-2 -0.03917 -0.00125 -0.06340 -0.01592 0.05733 47 15 H 1S 0.00422 -0.01014 -0.11658 0.35521 -0.13447 48 16 H 1S 0.11015 -0.09509 -0.11405 -0.27054 0.09132 49 17 H 1S 0.08129 0.12170 -0.09427 0.22141 0.17232 50 18 O 1S -0.16458 0.02511 0.01460 -0.00385 0.05784 51 1PX -0.19821 -0.01109 -0.20883 -0.02435 0.17642 52 1PY -0.20194 0.03691 0.17312 0.03480 -0.02625 53 1PZ 0.33168 -0.03084 0.28040 -0.05409 -0.05893 54 19 O 1S 0.08898 -0.02425 -0.14031 -0.00532 0.01100 55 1PX -0.13374 0.03733 0.13288 0.00410 0.10335 56 1PY 0.13577 0.01142 0.36543 0.06517 -0.26208 57 1PZ 0.40533 0.00893 0.15474 0.07319 -0.04534 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 1 1 C 1S 0.00770 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10791 -0.27343 -0.08995 0.02537 -0.01669 3 1PY -0.15889 0.04001 0.02177 0.30216 -0.04338 4 1PZ 0.29497 0.12311 -0.25728 0.06158 0.02583 5 2 C 1S 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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 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.633190 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543475 11 C -0.089121 12 H 0.143321 13 H 0.154487 14 S 1.198155 15 H 0.147765 16 H 0.147592 17 H 0.178585 18 O -0.638809 19 O -0.633190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206235 14 S 1.198155 18 O -0.638809 19 O -0.633190 APT charges: 1 1 C 0.118611 2 C -0.407817 3 C 0.488961 4 C -0.430177 5 C 0.039201 6 C -0.439011 7 H 0.227718 8 H 0.172897 9 H 0.183926 10 C -0.885608 11 C 0.039428 12 H 0.161255 13 H 0.201006 14 S 1.399859 15 H 0.185734 16 H 0.129416 17 H 0.186822 18 O -0.536315 19 O -0.835923 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291508 2 C -0.223891 3 C 0.488961 4 C -0.430177 5 C 0.200455 6 C -0.238005 10 C -0.471068 11 C 0.354578 14 S 1.399859 18 O -0.536315 19 O -0.835923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166212837D+02 E-N=-6.031500342149D+02 KE=-3.430472304472D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168734 -0.903632 2 O -1.101676 -1.079850 3 O -1.080559 -0.893060 4 O -1.018450 -1.014047 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775896 -0.777238 9 O -0.747679 -0.660452 10 O -0.716776 -0.679374 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561413 -0.453694 15 O -0.544897 -0.420817 16 O -0.540172 -0.425705 17 O -0.531518 -0.525534 18 O -0.518623 -0.427107 19 O -0.513120 -0.530803 20 O -0.496814 -0.469508 21 O -0.481655 -0.445770 22 O -0.457807 -0.442639 23 O -0.443671 -0.332512 24 O -0.436216 -0.436628 25 O -0.427614 -0.277543 26 O -0.401411 -0.384022 27 O -0.380387 -0.366192 28 O -0.343875 -0.288718 29 O -0.312834 -0.335543 30 V -0.038823 -0.289049 31 V -0.013120 -0.178002 32 V 0.022820 -0.163635 33 V 0.030635 -0.238910 34 V 0.040734 -0.195652 35 V 0.088662 -0.205858 36 V 0.100917 -0.068902 37 V 0.138643 -0.214489 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179583 -0.216216 42 V 0.185501 -0.207822 43 V 0.189861 -0.214365 44 V 0.203147 -0.217396 45 V 0.205688 -0.239005 46 V 0.209840 -0.244589 47 V 0.210874 -0.255880 48 V 0.212360 -0.238425 49 V 0.219694 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256056 53 V 0.279214 -0.063815 54 V 0.288615 -0.119637 55 V 0.294510 -0.095718 56 V 0.299854 -0.102749 57 V 0.331060 -0.035809 Total kinetic energy from orbitals=-3.430472304472D+01 Exact polarizability: 159.977 11.122 117.254 -17.450 0.062 47.191 Approx polarizability: 127.269 14.941 106.598 -18.808 -1.834 37.928 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 --- -351.7776 -1.4277 -0.4290 -0.1272 0.3481 0.5377 Low frequencies --- 1.3219 66.1130 96.0153 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2711722 37.4149392 41.2726959 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 -- -351.7776 66.1130 96.0153 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3690 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 15 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 16 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 17 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 18 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 19 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7859 158.3600 218.3081 Red. masses -- 4.9990 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 15 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 16 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 17 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 18 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 19 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2875 291.8210 304.0112 Red. masses -- 3.7029 10.5490 10.8844 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2959 42.1474 109.5385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 15 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 16 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 17 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 18 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 19 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 10 11 12 A A A Frequencies -- 348.0502 419.6492 436.5633 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6225 4.4569 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 15 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 16 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 17 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 18 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 19 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2749 489.4005 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.08 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 15 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 16 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 17 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 18 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 19 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5664 712.6972 747.5123 Red. masses -- 1.4231 1.7250 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3510 0.7177 7.5475 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 -0.01 0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 4 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 5 6 -0.01 0.00 0.02 0.02 0.00 0.03 0.01 0.00 0.01 6 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 7 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 8 1 0.08 0.01 0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 9 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 10 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 12 1 0.17 0.00 0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 13 1 0.02 0.01 0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 14 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 16 1 0.40 0.08 0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 17 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 18 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7911 822.3798 855.4528 Red. masses -- 1.2855 5.2305 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6960 5.3849 28.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 7 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 14 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 15 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 16 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 17 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 18 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3391 897.8425 945.4782 Red. masses -- 4.4576 1.6002 1.5382 Frc consts -- 2.0960 0.7600 0.8101 IR Inten -- 84.3391 16.2915 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.08 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 15 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 16 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 17 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 18 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 19 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0117 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 16 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 17 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 18 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5413 1058.0270 1106.3712 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4924 19.8796 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 -0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 0.05 0.00 -0.05 8 1 0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 -0.01 0.00 0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 0.03 0.01 0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.34 0.02 14 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.06 0.04 0.11 0.38 0.10 0.47 0.05 -0.02 -0.02 16 1 0.07 0.02 0.10 0.43 0.16 0.56 -0.02 0.05 0.01 17 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 -0.06 -0.02 -0.02 18 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.07 0.03 -0.02 0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9201 1178.5219 1194.4454 Red. masses -- 1.3701 11.5428 1.0587 Frc consts -- 1.0992 9.4457 0.8900 IR Inten -- 11.9932 266.7686 1.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 15 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 16 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 17 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 18 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4444 1301.9198 1322.5803 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1097 23.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 16 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 17 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6754 1382.1716 1448.0936 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2001 14.5438 16.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 16 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 17 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.6714 1651.0559 1658.7780 Red. masses -- 8.3345 9.6258 9.8552 Frc consts -- 12.1452 15.4601 15.9770 IR Inten -- 140.3679 98.5124 18.0578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 16 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 17 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 18 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2653 2707.7579 2709.9200 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6938 34.7692 63.6607 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 16 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 17 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5685 50.1988 71.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 16 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 17 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2227 2765.5643 2776.0003 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1346 209.5187 111.9374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 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 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 16 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 17 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.268242612.313503048.82881 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01137 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.10 (Kelvin) 344.28 419.86 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856341D-44 -44.067353 -101.468831 Total V=0 0.399836D+17 16.601882 38.227247 Vib (Bot) 0.104531D-57 -57.980754 -133.505620 Vib (Bot) 1 0.312115D+01 0.494315 1.138201 Vib (Bot) 2 0.213906D+01 0.330223 0.760367 Vib (Bot) 3 0.190106D+01 0.278995 0.642410 Vib (Bot) 4 0.127726D+01 0.106280 0.244718 Vib (Bot) 5 0.906717D+00 -0.042528 -0.097925 Vib (Bot) 6 0.819702D+00 -0.086344 -0.198814 Vib (Bot) 7 0.654658D+00 -0.183985 -0.423642 Vib (Bot) 8 0.624139D+00 -0.204719 -0.471382 Vib (Bot) 9 0.530764D+00 -0.275098 -0.633437 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397063D+00 -0.401141 -0.923661 Vib (Bot) 12 0.383085D+00 -0.416705 -0.959500 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081840 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488069D+03 2.688481 6.190457 Vib (V=0) 1 0.366095D+01 0.563593 1.297721 Vib (V=0) 2 0.269672D+01 0.430836 0.992037 Vib (V=0) 3 0.246571D+01 0.391942 0.902480 Vib (V=0) 4 0.187164D+01 0.272222 0.626815 Vib (V=0) 5 0.153544D+01 0.186233 0.428817 Vib (V=0) 6 0.146016D+01 0.164401 0.378548 Vib (V=0) 7 0.132376D+01 0.121809 0.280475 Vib (V=0) 8 0.129972D+01 0.113849 0.262148 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129696 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956944D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001373 0.000001987 -0.000000608 2 6 -0.000001810 0.000000312 0.000001143 3 6 0.000003794 0.000002942 -0.000003221 4 6 0.000009551 -0.000009464 -0.000000132 5 6 -0.000003037 0.000000903 0.000002853 6 6 0.000000729 -0.000002889 -0.000000678 7 1 -0.000000309 0.000001074 -0.000000863 8 1 -0.000000049 0.000000006 -0.000000013 9 1 -0.000000007 0.000000045 -0.000000109 10 6 -0.000006656 0.000003453 -0.000001072 11 6 -0.000018288 0.000000894 -0.000014297 12 1 0.000000098 -0.000000066 0.000000050 13 1 -0.000000078 0.000000005 0.000000005 14 16 0.000001810 -0.000012271 0.000004000 15 1 0.000002555 0.000001707 0.000002778 16 1 0.000001402 -0.000000253 0.000003374 17 1 0.000000478 -0.000000813 -0.000001025 18 8 0.000007841 0.000012573 0.000007190 19 8 0.000000602 -0.000000146 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018288 RMS 0.000004823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023909 RMS 0.000004997 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R17 D20 D18 D26 R18 1 -0.74601 -0.32284 -0.27505 0.21020 0.16788 D29 A28 R7 R6 R9 1 0.16630 -0.15394 0.12897 -0.11371 0.11289 Angle between quadratic step and forces= 97.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R17 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A23 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A24 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A25 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A26 1.72892 0.00001 0.00000 0.00011 0.00011 1.72903 A27 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A28 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A29 2.12826 -0.00002 0.00000 -0.00002 -0.00002 2.12823 D1 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 0.01002 0.00000 0.00000 0.00003 0.00003 0.01004 D10 3.02976 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D12 -0.13136 0.00000 0.00000 0.00007 0.00007 -0.13130 D13 0.01412 0.00000 0.00000 -0.00005 -0.00005 0.01407 D14 3.02252 0.00000 0.00000 -0.00003 -0.00003 3.02249 D15 -3.00417 0.00000 0.00000 -0.00009 -0.00009 -3.00427 D16 0.00422 0.00000 0.00000 -0.00007 -0.00007 0.00415 D17 0.03361 0.00000 0.00000 -0.00003 -0.00003 0.03359 D18 2.77209 0.00000 0.00000 0.00016 0.00016 2.77225 D19 3.04828 0.00000 0.00000 0.00002 0.00002 3.04830 D20 -0.49643 0.00000 0.00000 0.00020 0.00020 -0.49622 D21 -0.02958 0.00000 0.00000 0.00005 0.00005 -0.02953 D22 3.12318 0.00000 0.00000 0.00004 0.00004 3.12322 D23 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D24 0.11421 0.00000 0.00000 0.00002 0.00002 0.11423 D25 -2.90369 0.00000 0.00000 -0.00012 -0.00012 -2.90380 D26 0.39437 0.00000 0.00000 -0.00009 -0.00009 0.39428 D27 -1.07893 0.00001 0.00000 0.00004 0.00004 -1.07889 D28 0.10160 0.00000 0.00000 -0.00009 -0.00009 0.10151 D29 -2.88352 0.00000 0.00000 -0.00007 -0.00007 -2.88359 D30 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98862 0.00000 0.00000 -0.00017 -0.00017 0.98845 D36 -3.13248 0.00000 0.00000 -0.00013 -0.00013 -3.13261 D37 -1.16865 0.00000 0.00000 -0.00016 -0.00016 -1.16881 D38 1.82027 0.00000 0.00000 0.00014 0.00014 1.82042 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy= 1.903935D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0839 -DE/DX = 0.0 ! ! R17 R(11,18) 2.0774 -DE/DX = 0.0 ! ! R18 R(14,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(14,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8316 -DE/DX = 0.0 ! ! A20 A(3,10,17) 122.9921 -DE/DX = 0.0 ! ! A21 A(7,10,17) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,15) 122.1094 -DE/DX = 0.0 ! ! A23 A(4,11,16) 124.0099 -DE/DX = 0.0 ! ! A24 A(4,11,18) 95.857 -DE/DX = 0.0 ! ! A25 A(15,11,16) 113.3444 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.0596 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1056 -DE/DX = 0.0 ! ! A28 A(18,14,19) 128.7392 -DE/DX = 0.0 ! ! A29 A(11,18,14) 121.9402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6101 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.77 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5926 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4549 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5265 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8092 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1775 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1265 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2418 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.9259 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 158.8291 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 174.6536 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) -28.4432 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6948 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9449 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0957 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.544 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -166.3691 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 22.596 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -61.8179 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 5.8215 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -165.2135 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 110.3727 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,18,14) 56.6438 -DE/DX = 0.0 ! ! D36 D(15,11,18,14) -179.4777 -DE/DX = 0.0 ! ! D37 D(16,11,18,14) -66.9586 -DE/DX = 0.0 ! ! 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 05:32:21 2017.