Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039104/Gau-83073.inp" -scrdir="/home/scan-user-1/run/10039104/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 83074. 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 20-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.371454.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 2.55693 -1.10533 -0.26492 C 1.49259 -1.39018 0.52358 C 0.5168 -0.36723 0.88898 C 0.72765 0.9783 0.37438 C 1.87109 1.21325 -0.4957 C 2.75368 0.22812 -0.7908 H -0.82708 -1.72839 1.86406 H 3.28964 -1.86777 -0.52932 H 1.32966 -2.39334 0.9155 C -0.62799 -0.70794 1.56897 C -0.21349 1.96253 0.57326 H 1.99531 2.22149 -0.89162 H 3.61844 0.40368 -1.42633 H -0.18742 2.89865 0.02713 S -2.08742 -0.45951 -0.22725 O -1.78289 0.96297 -0.30513 O -1.82435 -1.52054 -1.13958 H -0.913 1.96223 1.40372 H -1.2247 0.00756 2.11771 Add virtual bond connecting atoms O16 and C11 Dist= 3.89D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4468 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4559 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0576 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4568 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4238 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1623 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8046 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4785 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7162 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5552 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3668 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0776 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5297 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4485 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6414 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3015 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7181 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5332 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6221 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1112 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2625 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1494 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9921 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8572 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.506 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.1419 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6173 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8908 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 96.4588 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4279 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 102.8715 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.6425 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.901 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 127.6592 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 119.5442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8806 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3231 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4229 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3734 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1479 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4456 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8556 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.262 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0175 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0181 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7871 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1772 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5665 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9331 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.3809 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9857 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.0836 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 160.9543 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 173.828 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -26.3013 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3474 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.392 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7286 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.0108 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.482 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -56.9409 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.9222 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.714 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 115.2551 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -161.8818 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4964 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9261 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2735 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.304 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 38.4132 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 163.2506 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -99.0951 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -133.6133 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 2.556934 -1.105330 -0.264917 2 6 0 1.492587 -1.390176 0.523579 3 6 0 0.516795 -0.367228 0.888981 4 6 0 0.727653 0.978300 0.374376 5 6 0 1.871094 1.213247 -0.495701 6 6 0 2.753679 0.228116 -0.790799 7 1 0 -0.827083 -1.728388 1.864056 8 1 0 3.289636 -1.867766 -0.529321 9 1 0 1.329662 -2.393335 0.915496 10 6 0 -0.627988 -0.707938 1.568972 11 6 0 -0.213489 1.962529 0.573258 12 1 0 1.995308 2.221491 -0.891622 13 1 0 3.618436 0.403677 -1.426327 14 1 0 -0.187420 2.898651 0.027127 15 16 0 -2.087416 -0.459512 -0.227252 16 8 0 -1.782892 0.962968 -0.305134 17 8 0 -1.824346 -1.520535 -1.139584 18 1 0 -0.912996 1.962228 1.403723 19 1 0 -1.224697 0.007556 2.117709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354879 0.000000 3 C 2.457324 1.460175 0.000000 4 C 2.845431 2.493404 1.455928 0.000000 5 C 2.428876 2.821349 2.499874 1.455916 0.000000 6 C 1.446837 2.436557 2.860025 2.454626 1.355183 7 H 4.046270 2.700395 2.146983 3.458686 4.637006 8 H 1.089986 2.136838 3.457144 3.934529 3.392054 9 H 2.135071 1.089253 2.183247 3.467441 3.910506 10 C 3.696593 2.460718 1.374409 2.471481 3.768188 11 C 4.217765 3.762153 2.461862 1.376230 2.459590 12 H 3.431606 3.911478 3.472465 2.180648 1.090293 13 H 2.180083 3.396951 3.946533 3.453889 2.138848 14 H 4.862986 4.632810 3.450315 2.155386 2.711349 15 S 4.689189 3.774428 2.834856 3.217744 4.305809 16 O 4.807657 4.117380 2.912713 2.600924 3.667502 17 O 4.486987 3.712836 3.305471 3.879298 4.641598 18 H 4.922874 4.219016 2.781299 2.172418 3.452527 19 H 4.606100 3.446525 2.164031 2.791635 4.226999 6 7 8 9 10 6 C 0.000000 7 H 4.868061 0.000000 8 H 2.179069 4.763933 0.000000 9 H 3.436753 2.448156 2.491027 0.000000 10 C 4.228521 1.080755 4.593018 2.664580 0.000000 11 C 3.697692 3.957970 5.306480 4.633788 2.880043 12 H 2.135143 5.582221 4.304483 5.000538 4.638724 13 H 1.087438 5.927475 2.464180 4.306495 5.314096 14 H 4.055961 5.019260 5.926068 5.576366 3.947008 15 S 4.922055 2.751737 5.566607 4.089250 2.327675 16 O 4.621294 3.586413 5.813248 4.737373 2.763694 17 O 4.913018 3.171686 5.161958 3.864312 3.070483 18 H 4.611678 3.720206 6.005633 4.923293 2.690413 19 H 4.933107 1.798871 5.559029 3.705988 1.081252 11 12 13 14 15 11 C 0.000000 12 H 2.663028 0.000000 13 H 4.594781 2.494975 0.000000 14 H 1.084096 2.463117 4.777234 0.000000 15 S 3.165234 4.929280 5.894033 3.866776 0.000000 16 O 2.057601 4.025251 5.544748 2.530375 1.456794 17 O 4.202431 5.352944 5.780025 4.854889 1.423842 18 H 1.085809 3.714035 5.565262 1.816140 3.147089 19 H 2.688827 4.932141 6.014403 3.715496 2.541905 16 17 18 19 16 O 0.000000 17 O 2.620270 0.000000 18 H 2.162275 4.407790 0.000000 19 H 2.663562 3.647548 2.104204 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 2.496643 -1.217614 -0.197169 2 6 0 1.400860 -1.401616 0.578138 3 6 0 0.487030 -0.304141 0.882396 4 6 0 0.795241 1.003432 0.321161 5 6 0 1.968261 1.129329 -0.531990 6 6 0 2.790205 0.078372 -0.769516 7 1 0 -0.961532 -1.535908 1.879369 8 1 0 3.182997 -2.035630 -0.415890 9 1 0 1.165206 -2.375779 1.004686 10 6 0 -0.690543 -0.542980 1.549688 11 6 0 -0.083315 2.053434 0.461313 12 1 0 2.165703 2.110900 -0.963585 13 1 0 3.676756 0.172363 -1.392183 14 1 0 0.014419 2.963438 -0.119724 15 16 0 -2.095485 -0.272684 -0.286381 16 8 0 -1.697280 1.122968 -0.412226 17 8 0 -1.884587 -1.383946 -1.151220 18 1 0 -0.797342 2.131306 1.275613 19 1 0 -1.249805 0.230782 2.057255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6622623 0.8054283 0.6843101 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.717971809034 -2.300957314590 -0.372595811333 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 2.647242162858 -2.648669971065 1.092522021865 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 0.920352446299 -0.574742690862 1.667487354916 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 1.502788228194 1.896210832984 0.606906051526 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 3.719473425202 2.134123126884 -1.005315999518 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 5.272722898381 0.148101343706 -1.454173922799 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 -1.817032213914 -2.902445215058 3.551493132734 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 6.014991879221 -3.846783914513 -0.785918126017 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 2.201920476170 -4.489572534417 1.898582142200 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 -1.304937514367 -1.026082605462 2.928485159898 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 -0.157441809471 3.880428515606 0.871756059879 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 4.092586155060 3.989022982771 -1.820911344790 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 6.948061475613 0.325719142315 -2.630845475381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.027247471645 5.600086101391 -0.226245885309 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.959892302747 -0.515298922342 -0.541182018264 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.207394413800 2.122102083909 -0.778994171752 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.561353276900 -2.615278339732 -2.175490208005 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.506757070736 4.027583746828 2.410559407797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.361789680285 0.436115071531 3.887647992434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1263634639 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=1902639. 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) = -0.427862525959E-02 A.U. after 22 cycles NFock= 21 Conv=0.81D-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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.00D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.13D-06 Max=9.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.54D-07 Max=1.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.10D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=5.26D-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 -- -1.16600 -1.09711 -1.08055 -1.01364 -0.98785 Alpha occ. eigenvalues -- -0.90124 -0.84546 -0.77201 -0.74807 -0.71191 Alpha occ. eigenvalues -- -0.63174 -0.60931 -0.58907 -0.56497 -0.54410 Alpha occ. eigenvalues -- -0.53424 -0.52562 -0.51582 -0.50922 -0.49553 Alpha occ. eigenvalues -- -0.47849 -0.45328 -0.43873 -0.43268 -0.42469 Alpha occ. eigenvalues -- -0.39675 -0.37637 -0.34018 -0.30942 Alpha virt. eigenvalues -- -0.03381 -0.00889 0.02252 0.03266 0.04563 Alpha virt. eigenvalues -- 0.09489 0.10510 0.14350 0.14516 0.16169 Alpha virt. eigenvalues -- 0.17126 0.18344 0.18828 0.19468 0.20818 Alpha virt. eigenvalues -- 0.20954 0.21171 0.21505 0.21648 0.22462 Alpha virt. eigenvalues -- 0.22670 0.22835 0.23572 0.28363 0.29259 Alpha virt. eigenvalues -- 0.29858 0.30400 0.33422 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16600 -1.09711 -1.08055 -1.01364 -0.98785 1 1 C 1S 0.01652 0.27036 -0.18890 0.37417 -0.15377 2 1PX -0.00898 -0.07251 0.04153 -0.01352 0.09001 3 1PY 0.00533 0.07290 -0.04599 0.06540 0.07564 4 1PZ 0.00344 0.02683 -0.01447 -0.00901 -0.08106 5 2 C 1S 0.03564 0.29437 -0.17745 0.15057 -0.36691 6 1PX -0.01407 0.00763 -0.02439 0.15310 0.04184 7 1PY 0.01525 0.10148 -0.04965 -0.01354 -0.02171 8 1PZ 0.00032 -0.03436 0.02957 -0.09436 -0.02001 9 3 C 1S 0.09368 0.37637 -0.13689 -0.26947 -0.31456 10 1PX -0.03388 0.03369 -0.05649 0.14481 0.04544 11 1PY 0.00550 0.03410 0.00963 -0.09063 0.18141 12 1PZ -0.00867 -0.04382 0.02950 -0.05478 -0.06534 13 4 C 1S 0.06154 0.37658 -0.13282 -0.28552 0.28412 14 1PX -0.02169 0.00655 -0.05162 0.16446 0.04522 15 1PY -0.01787 -0.06048 0.03784 -0.05399 0.18748 16 1PZ 0.00531 -0.00354 0.01572 -0.08001 -0.09599 17 5 C 1S 0.02114 0.29791 -0.17523 0.13637 0.38460 18 1PX -0.00939 -0.03468 -0.00186 0.13061 -0.02829 19 1PY -0.00707 -0.08550 0.05875 -0.11348 0.01380 20 1PZ 0.00630 0.04835 -0.01845 -0.05195 0.01588 21 6 C 1S 0.01395 0.26699 -0.18536 0.36205 0.18151 22 1PX -0.00790 -0.09013 0.05295 -0.03844 -0.04630 23 1PY -0.00017 0.00067 0.00395 -0.04791 0.13555 24 1PZ 0.00461 0.05975 -0.03698 0.04018 -0.00853 25 7 H 1S 0.03671 0.05779 -0.01306 -0.10274 -0.14168 26 8 H 1S 0.00347 0.07738 -0.05792 0.14354 -0.06254 27 9 H 1S 0.01308 0.08933 -0.05404 0.03850 -0.16795 28 10 C 1S 0.09899 0.18546 -0.01866 -0.30074 -0.30949 29 1PX -0.00284 0.08124 -0.03989 -0.07274 -0.09591 30 1PY 0.01280 0.03425 0.01593 -0.05083 0.03135 31 1PZ -0.04640 -0.05098 0.00956 0.04189 0.04142 32 11 C 1S 0.03595 0.20229 -0.01843 -0.34707 0.30857 33 1PX 0.00002 0.04866 -0.04288 -0.04536 0.08638 34 1PY -0.02709 -0.08581 0.00781 0.08467 -0.03103 35 1PZ 0.00049 -0.00639 0.00220 -0.01792 -0.03806 36 12 H 1S 0.00572 0.09293 -0.05340 0.03151 0.17857 37 13 H 1S 0.00276 0.07566 -0.05620 0.13732 0.07310 38 14 H 1S 0.00797 0.06758 -0.00812 -0.12222 0.14547 39 15 S 1S 0.62382 -0.04337 0.07761 0.04360 -0.00199 40 1PX 0.12820 0.03516 0.04010 -0.02670 -0.01712 41 1PY -0.01189 0.18980 0.40557 0.08812 0.00780 42 1PZ -0.18209 0.10213 0.09547 -0.04816 -0.04760 43 1D 0 -0.02452 -0.01073 -0.03337 -0.01202 -0.00209 44 1D+1 -0.00944 0.00682 0.00508 -0.00479 -0.00438 45 1D-1 0.05479 -0.03107 -0.04835 -0.00654 0.00654 46 1D+2 -0.07937 0.00689 -0.02184 -0.01924 -0.00613 47 1D-2 0.01099 0.01660 0.03782 0.00768 0.00252 48 16 O 1S 0.37579 0.21443 0.59049 0.15747 0.05219 49 1PX -0.03799 0.01082 -0.05702 -0.06926 0.02211 50 1PY -0.22663 -0.04668 -0.17860 -0.06800 0.01273 51 1PZ 0.00171 0.03517 0.03378 -0.03397 0.00137 52 17 O 1S 0.49403 -0.29741 -0.44946 -0.03467 0.05140 53 1PX -0.02216 0.02530 0.02933 -0.00657 -0.00807 54 1PY 0.23019 -0.07656 -0.08167 0.00861 0.01382 55 1PZ 0.15324 -0.06213 -0.09194 -0.01398 -0.00264 56 18 H 1S 0.02137 0.08170 0.01088 -0.15384 0.09521 57 19 H 1S 0.04560 0.07562 0.01242 -0.13596 -0.09623 6 7 8 9 10 O O O O O Eigenvalues -- -0.90124 -0.84546 -0.77201 -0.74807 -0.71191 1 1 C 1S 0.30569 0.26997 0.10185 -0.14994 0.19280 2 1PX -0.08564 0.16970 0.14610 -0.00457 0.04277 3 1PY -0.13686 0.04583 0.13972 0.10205 -0.13244 4 1PZ 0.09757 -0.12736 -0.13539 -0.02507 0.01196 5 2 C 1S 0.27735 -0.19971 -0.30047 0.05515 -0.12445 6 1PX 0.16321 0.11498 0.02288 -0.15187 0.18698 7 1PY -0.06035 -0.07826 0.18598 0.06583 -0.07337 8 1PZ -0.08643 -0.05933 -0.06458 0.08877 -0.09859 9 3 C 1S -0.13894 -0.17870 0.20449 0.15540 -0.13660 10 1PX 0.14611 -0.22423 0.02139 0.04096 -0.09402 11 1PY 0.01357 0.00561 0.30213 -0.10481 0.13485 12 1PZ -0.08260 0.12782 -0.08681 0.03285 0.04605 13 4 C 1S 0.10128 -0.20372 0.21549 -0.15333 0.15893 14 1PX -0.13509 -0.16878 -0.11078 -0.07720 0.11909 15 1PY 0.14569 0.14774 -0.24964 -0.06129 0.02959 16 1PZ 0.03815 0.06120 0.15408 0.06100 -0.09560 17 5 C 1S -0.30143 -0.16697 -0.28783 -0.05906 0.11212 18 1PX -0.13397 0.14673 -0.05462 0.15037 -0.18461 19 1PY 0.07189 -0.04955 -0.17050 -0.07733 0.09806 20 1PZ 0.06575 -0.08850 0.08948 -0.08171 0.09676 21 6 C 1S -0.25611 0.30680 0.11260 0.16166 -0.19303 22 1PX 0.03005 0.11558 0.06173 0.04895 -0.07636 23 1PY -0.20647 -0.15347 -0.22701 0.07054 -0.08470 24 1PZ 0.03975 -0.03375 0.02688 -0.05386 0.07715 25 7 H 1S -0.14841 0.16033 -0.17936 -0.05715 0.14976 26 8 H 1S 0.15299 0.17818 0.05488 -0.11228 0.16469 27 9 H 1S 0.11513 -0.07457 -0.25317 0.03025 -0.06428 28 10 C 1S -0.32954 0.32406 -0.16442 -0.08275 0.24051 29 1PX -0.02870 -0.09460 0.08548 0.16296 -0.11373 30 1PY 0.00589 0.02484 0.13904 -0.02060 0.01311 31 1PZ 0.01204 0.05631 -0.08087 -0.01884 0.13329 32 11 C 1S 0.37129 0.27192 -0.14632 0.10773 -0.21468 33 1PX 0.01504 -0.08797 0.01866 -0.14896 0.09097 34 1PY 0.00076 0.06287 -0.17327 0.07237 -0.13134 35 1PZ -0.00085 0.05045 0.05295 0.01700 -0.07229 36 12 H 1S -0.12631 -0.06311 -0.25089 -0.03258 0.06143 37 13 H 1S -0.12365 0.19578 0.06068 0.11898 -0.15790 38 14 H 1S 0.17102 0.13496 -0.17198 0.07729 -0.14105 39 15 S 1S -0.04050 0.02780 -0.01893 -0.41893 -0.30471 40 1PX -0.01687 0.02852 0.00479 0.01664 0.02764 41 1PY 0.00469 -0.03825 0.01457 -0.00722 -0.00295 42 1PZ -0.05500 0.07852 -0.02997 -0.08687 0.00540 43 1D 0 -0.00197 0.00785 -0.00239 -0.00141 0.00131 44 1D+1 -0.00494 0.00598 -0.00146 -0.00447 0.00135 45 1D-1 0.00777 0.00409 0.00115 0.01284 -0.00013 46 1D+2 -0.00425 0.01116 -0.00022 -0.00728 -0.00570 47 1D-2 0.00234 -0.00245 0.00294 -0.00014 -0.00016 48 16 O 1S 0.07549 -0.04906 -0.01962 0.42819 0.28225 49 1PX 0.03966 0.05332 0.00070 0.09250 0.03430 50 1PY 0.04168 0.03741 -0.02740 0.25641 0.14752 51 1PZ 0.00772 0.06021 -0.00971 -0.01881 -0.02923 52 17 O 1S 0.06515 -0.01371 0.01053 0.40185 0.30984 53 1PX -0.00644 0.00842 0.00037 0.02674 0.03355 54 1PY 0.00559 -0.00832 0.00401 -0.14378 -0.15497 55 1PZ -0.01186 0.02172 -0.01408 -0.13556 -0.10896 56 18 H 1S 0.15876 0.19129 -0.06657 0.11781 -0.16525 57 19 H 1S -0.13330 0.21126 -0.07464 -0.09949 0.18263 11 12 13 14 15 O O O O O Eigenvalues -- -0.63174 -0.60931 -0.58907 -0.56497 -0.54410 1 1 C 1S 0.03881 -0.03185 0.18448 -0.00332 -0.01614 2 1PX 0.25320 -0.13375 0.09353 -0.03577 0.13084 3 1PY -0.24028 -0.23199 -0.13674 0.00536 -0.10718 4 1PZ 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24 1PZ 1.05691 25 7 H 1S 0.82829 26 8 H 1S 0.85822 27 9 H 1S 0.83874 28 10 C 1S 1.12620 29 1PX 1.09372 30 1PY 1.17113 31 1PZ 1.15150 32 11 C 1S 1.13852 33 1PX 0.92268 34 1PY 1.01226 35 1PZ 0.99883 36 12 H 1S 0.85796 37 13 H 1S 0.84685 38 14 H 1S 0.85711 39 15 S 1S 1.87498 40 1PX 0.83566 41 1PY 0.77323 42 1PZ 0.84809 43 1D 0 0.07051 44 1D+1 0.01702 45 1D-1 0.12836 46 1D+2 0.17755 47 1D-2 0.08193 48 16 O 1S 1.88434 49 1PX 1.61956 50 1PY 1.42848 51 1PZ 1.71545 52 17 O 1S 1.87388 53 1PX 1.64887 54 1PY 1.47260 55 1PZ 1.62420 56 18 H 1S 0.85123 57 19 H 1S 0.82609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057643 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.799325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153319 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.076593 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212525 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828290 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858220 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838738 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.542557 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.072301 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857957 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857108 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.807338 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.647833 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.619551 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851232 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826091 Mulliken charges: 1 1 C -0.057643 2 C -0.246531 3 C 0.200675 4 C -0.153319 5 C -0.076593 6 C -0.212525 7 H 0.171710 8 H 0.141780 9 H 0.161262 10 C -0.542557 11 C -0.072301 12 H 0.142043 13 H 0.153151 14 H 0.142892 15 S 1.192662 16 O -0.647833 17 O -0.619551 18 H 0.148768 19 H 0.173909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084138 2 C -0.085269 3 C 0.200675 4 C -0.153319 5 C 0.065450 6 C -0.059375 10 C -0.196938 11 C 0.219360 15 S 1.192662 16 O -0.647833 17 O -0.619551 APT charges: 1 1 C -0.057643 2 C -0.246531 3 C 0.200675 4 C -0.153319 5 C -0.076593 6 C -0.212525 7 H 0.171710 8 H 0.141780 9 H 0.161262 10 C -0.542557 11 C -0.072301 12 H 0.142043 13 H 0.153151 14 H 0.142892 15 S 1.192662 16 O -0.647833 17 O -0.619551 18 H 0.148768 19 H 0.173909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084138 2 C -0.085269 3 C 0.200675 4 C -0.153319 5 C 0.065450 6 C -0.059375 10 C -0.196938 11 C 0.219360 15 S 1.192662 16 O -0.647833 17 O -0.619551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2596 Y= 1.5433 Z= 2.3134 Tot= 2.7930 N-N= 3.411263634639D+02 E-N=-6.108803796700D+02 KE=-3.439283521242D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165999 -0.908588 2 O -1.097105 -1.066535 3 O -1.080548 -0.911055 4 O -1.013642 -1.013387 5 O -0.987848 -1.004106 6 O -0.901238 -0.910095 7 O -0.845457 -0.861687 8 O -0.772009 -0.778653 9 O -0.748071 -0.661833 10 O -0.711913 -0.680298 11 O -0.631740 -0.623606 12 O -0.609307 -0.581089 13 O -0.589071 -0.609072 14 O -0.564968 -0.455996 15 O -0.544097 -0.411439 16 O -0.534237 -0.438248 17 O -0.525623 -0.524350 18 O -0.515816 -0.446952 19 O -0.509218 -0.505051 20 O -0.495534 -0.485785 21 O -0.478486 -0.441634 22 O -0.453280 -0.440754 23 O -0.438735 -0.335345 24 O -0.432681 -0.424457 25 O -0.424690 -0.294195 26 O -0.396745 -0.378909 27 O -0.376374 -0.371025 28 O -0.340184 -0.290719 29 O -0.309418 -0.341555 30 V -0.033809 -0.291289 31 V -0.008892 -0.173033 32 V 0.022524 -0.130543 33 V 0.032658 -0.272515 34 V 0.045629 -0.205343 35 V 0.094894 -0.221582 36 V 0.105100 -0.050073 37 V 0.143500 -0.215575 38 V 0.145162 -0.210383 39 V 0.161687 -0.228198 40 V 0.171265 -0.198040 41 V 0.183438 -0.220347 42 V 0.188275 -0.204667 43 V 0.194682 -0.212434 44 V 0.208180 -0.222021 45 V 0.209544 -0.236193 46 V 0.211711 -0.261239 47 V 0.215045 -0.241956 48 V 0.216482 -0.241338 49 V 0.224624 -0.220463 50 V 0.226698 -0.216823 51 V 0.228349 -0.233892 52 V 0.235722 -0.246145 53 V 0.283630 -0.064975 54 V 0.292591 -0.120664 55 V 0.298582 -0.095212 56 V 0.303998 -0.102439 57 V 0.334224 -0.038697 Total kinetic energy from orbitals=-3.439283521242D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.905 -2.499 124.545 -17.579 1.703 51.974 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 -0.000010900 -0.000208043 0.000075392 2 6 -0.000110307 0.000169765 0.000183612 3 6 0.002286200 -0.000452454 -0.000092457 4 6 -0.002807464 0.002395282 0.000325866 5 6 0.000751656 -0.000104686 -0.000690476 6 6 -0.000236585 0.000443633 0.000019973 7 1 0.001359991 -0.000774587 0.002104615 8 1 0.000022630 -0.000049516 -0.000019884 9 1 0.000014277 -0.000072402 -0.000006828 10 6 -0.004524733 -0.004041727 -0.002572092 11 6 0.003039912 -0.003445394 0.001735072 12 1 0.000018069 0.000003328 -0.000026404 13 1 0.000064747 0.000015059 -0.000040716 14 1 -0.001273069 -0.001248016 -0.000853097 15 16 0.005953129 0.005484005 0.004809182 16 8 -0.004349027 0.002593131 -0.004054492 17 8 0.000298507 -0.000892646 -0.000635780 18 1 -0.000951890 -0.000717846 -0.001412008 19 1 0.000454856 0.000903113 0.001150522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953129 RMS 0.002037860 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 0.011704159 RMS 0.002157851 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05898 0.00599 0.00778 0.00866 0.01083 Eigenvalues --- 0.01472 0.01772 0.01939 0.02286 0.02321 Eigenvalues --- 0.02709 0.02811 0.02827 0.03056 0.03403 Eigenvalues --- 0.03445 0.06320 0.07898 0.08160 0.08630 Eigenvalues --- 0.09602 0.10304 0.10880 0.10944 0.11158 Eigenvalues --- 0.11330 0.13933 0.14803 0.15024 0.16480 Eigenvalues --- 0.19639 0.22970 0.26108 0.26268 0.26397 Eigenvalues --- 0.26928 0.27153 0.27496 0.28051 0.28244 Eigenvalues --- 0.31602 0.40623 0.41595 0.44035 0.48283 Eigenvalues --- 0.49749 0.59099 0.63823 0.66565 0.70680 Eigenvalues --- 0.95467 Eigenvectors required to have negative eigenvalues: R16 D27 D20 D30 D18 1 -0.69815 0.28452 -0.27863 0.25311 -0.22470 R20 R18 A29 R7 A28 1 -0.16609 0.16557 -0.15620 0.14509 -0.13870 RFO step: Lambda0=4.072855760D-04 Lambda=-2.49365812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752451 RMS(Int)= 0.00102135 Iteration 2 RMS(Cart)= 0.00149118 RMS(Int)= 0.00034517 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00034517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 -0.00023 0.00000 -0.00189 -0.00189 2.55846 R2 2.73413 -0.00024 0.00000 0.00380 0.00379 2.73792 R3 2.05978 0.00005 0.00000 0.00027 0.00027 2.06004 R4 2.75933 0.00008 0.00000 0.00110 0.00110 2.76043 R5 2.05839 0.00006 0.00000 0.00072 0.00072 2.05911 R6 2.75130 0.00479 0.00000 0.00884 0.00884 2.76015 R7 2.59726 0.00357 0.00000 -0.00056 -0.00056 2.59669 R8 2.75128 0.00110 0.00000 0.00805 0.00805 2.75934 R9 2.60070 -0.00065 0.00000 -0.01655 -0.01655 2.58414 R10 2.56093 -0.00053 0.00000 -0.00345 -0.00345 2.55748 R11 2.06035 0.00001 0.00000 0.00018 0.00018 2.06054 R12 2.05496 0.00008 0.00000 0.00077 0.00077 2.05573 R13 2.04233 0.00106 0.00000 0.00388 0.00388 2.04621 R14 2.04327 0.00093 0.00000 0.00498 0.00498 2.04825 R15 2.04864 -0.00068 0.00000 -0.00172 -0.00172 2.04692 R16 3.88830 -0.00322 0.00000 0.10281 0.10303 3.99133 R17 2.05188 -0.00030 0.00000 -0.00268 -0.00320 2.04869 R18 2.75294 -0.00557 0.00000 -0.01013 -0.01013 2.74281 R19 2.69067 0.00113 0.00000 0.00416 0.00416 2.69483 R20 4.08611 -0.00176 0.00000 -0.00367 -0.00362 4.08248 A1 2.10844 0.00015 0.00000 0.00015 0.00015 2.10858 A2 2.12020 -0.00009 0.00000 0.00089 0.00089 2.12109 A3 2.05454 -0.00006 0.00000 -0.00104 -0.00103 2.05350 A4 2.12154 0.00088 0.00000 0.00092 0.00092 2.12246 A5 2.11825 -0.00048 0.00000 -0.00011 -0.00011 2.11814 A6 2.04339 -0.00040 0.00000 -0.00081 -0.00081 2.04258 A7 2.05128 -0.00078 0.00000 0.00092 0.00092 2.05220 A8 2.10222 -0.00358 0.00000 -0.00037 -0.00037 2.10186 A9 2.12304 0.00438 0.00000 -0.00050 -0.00051 2.12254 A10 2.06475 -0.00136 0.00000 -0.00446 -0.00447 2.06028 A11 2.10693 0.00521 0.00000 0.00727 0.00725 2.11418 A12 2.10370 -0.00383 0.00000 -0.00150 -0.00152 2.10218 A13 2.12271 0.00091 0.00000 0.00135 0.00136 2.12406 A14 2.04398 -0.00042 0.00000 -0.00287 -0.00287 2.04111 A15 2.11643 -0.00048 0.00000 0.00154 0.00154 2.11797 A16 2.09700 0.00020 0.00000 0.00132 0.00132 2.09832 A17 2.05935 -0.00010 0.00000 -0.00196 -0.00196 2.05739 A18 2.12681 -0.00010 0.00000 0.00063 0.00063 2.12744 A19 2.12068 -0.00058 0.00000 -0.00263 -0.00282 2.11786 A20 2.14923 -0.00083 0.00000 -0.00643 -0.00662 2.14261 A21 1.96554 0.00052 0.00000 -0.00126 -0.00146 1.96408 A22 2.12740 -0.00028 0.00000 0.00532 0.00473 2.13213 A23 1.68352 -0.00007 0.00000 0.01420 0.01418 1.69771 A24 2.15422 0.00251 0.00000 0.01164 0.01074 2.16496 A25 1.79545 -0.00138 0.00000 -0.03494 -0.03483 1.76061 A26 1.98344 -0.00200 0.00000 -0.00354 -0.00459 1.97885 A27 2.28465 0.00013 0.00000 -0.00698 -0.00698 2.27767 A28 2.22807 -0.01170 0.00000 -0.10290 -0.10242 2.12565 A29 2.08644 -0.00821 0.00000 -0.08711 -0.08818 1.99826 D1 -0.01537 0.00017 0.00000 0.00123 0.00123 -0.01414 D2 3.12978 0.00004 0.00000 -0.00096 -0.00096 3.12882 D3 3.13152 0.00013 0.00000 0.00115 0.00115 3.13267 D4 -0.00652 0.00000 0.00000 -0.00104 -0.00104 -0.00755 D5 0.00258 0.00010 0.00000 -0.00095 -0.00096 0.00162 D6 -3.13192 -0.00006 0.00000 -0.00079 -0.00080 -3.13271 D7 3.13907 0.00014 0.00000 -0.00088 -0.00088 3.13819 D8 0.00457 -0.00003 0.00000 -0.00071 -0.00071 0.00386 D9 -0.00031 -0.00035 0.00000 0.00234 0.00235 0.00205 D10 3.01974 0.00018 0.00000 0.00273 0.00274 3.02248 D11 3.13788 -0.00023 0.00000 0.00444 0.00445 -3.14086 D12 -0.12527 0.00031 0.00000 0.00483 0.00483 -0.12043 D13 0.02734 0.00024 0.00000 -0.00614 -0.00613 0.02121 D14 3.03571 0.00012 0.00000 0.00480 0.00482 3.04052 D15 -2.99116 0.00029 0.00000 -0.00654 -0.00654 -2.99770 D16 0.01720 0.00017 0.00000 0.00440 0.00442 0.02162 D17 0.01891 0.00203 0.00000 0.03070 0.03066 0.04958 D18 2.80918 -0.00103 0.00000 -0.00632 -0.00629 2.80289 D19 3.03387 0.00219 0.00000 0.03120 0.03117 3.06504 D20 -0.45905 -0.00087 0.00000 -0.00582 -0.00579 -0.46483 D21 -0.04097 -0.00001 0.00000 0.00666 0.00665 -0.03432 D22 3.11353 0.00010 0.00000 0.00440 0.00438 3.11791 D23 -3.04959 -0.00061 0.00000 -0.00496 -0.00492 -3.05451 D24 0.10491 -0.00050 0.00000 -0.00723 -0.00719 0.09771 D25 -2.90566 0.00097 0.00000 -0.00420 -0.00416 -2.90982 D26 -0.99381 -0.00087 0.00000 -0.03527 -0.03537 -1.02917 D27 0.45243 -0.00013 0.00000 -0.08296 -0.08293 0.36950 D28 0.09973 0.00106 0.00000 0.00679 0.00685 0.10657 D29 2.01158 -0.00078 0.00000 -0.02429 -0.02436 1.98723 D30 -2.82537 -0.00004 0.00000 -0.07197 -0.07192 -2.89729 D31 0.02612 -0.00015 0.00000 -0.00302 -0.00302 0.02310 D32 -3.12285 0.00002 0.00000 -0.00319 -0.00320 -3.12605 D33 -3.12891 -0.00026 0.00000 -0.00069 -0.00068 -3.12959 D34 0.00531 -0.00009 0.00000 -0.00087 -0.00086 0.00444 D35 0.67044 -0.00083 0.00000 0.01845 0.01874 0.68918 D36 2.84926 -0.00157 0.00000 0.01883 0.01839 2.86765 D37 -1.72954 -0.00123 0.00000 -0.03648 -0.03475 -1.76428 D38 -2.33199 0.00148 0.00000 0.00390 0.00217 -2.32982 Item Value Threshold Converged? Maximum Force 0.011704 0.000450 NO RMS Force 0.002158 0.000300 NO Maximum Displacement 0.114674 0.001800 NO RMS Displacement 0.027979 0.001200 NO Predicted change in Energy=-1.094921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550981 -1.110390 -0.269761 2 6 0 1.489596 -1.396343 0.520609 3 6 0 0.514488 -0.374203 0.892372 4 6 0 0.721474 0.976958 0.377695 5 6 0 1.869643 1.211378 -0.493437 6 6 0 2.748281 0.226407 -0.792443 7 1 0 -0.807042 -1.736002 1.896205 8 1 0 3.282409 -1.872312 -0.539698 9 1 0 1.326136 -2.401233 0.908909 10 6 0 -0.626142 -0.717046 1.577650 11 6 0 -0.205814 1.961056 0.581809 12 1 0 1.994241 2.221092 -0.885742 13 1 0 3.612559 0.401074 -1.429562 14 1 0 -0.179886 2.898965 0.040568 15 16 0 -2.061805 -0.426938 -0.224745 16 8 0 -1.829775 0.998866 -0.365818 17 8 0 -1.770600 -1.504898 -1.111760 18 1 0 -0.950719 1.939183 1.369178 19 1 0 -1.214569 0.002939 2.134591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353880 0.000000 3 C 2.457606 1.460758 0.000000 4 C 2.850144 2.498598 1.460606 0.000000 5 C 2.429992 2.823639 2.504192 1.460177 0.000000 6 C 1.448845 2.437562 2.861672 2.457743 1.353358 7 H 4.044640 2.698552 2.146770 3.464446 4.643499 8 H 1.090127 2.136580 3.457823 3.939332 3.392225 9 H 2.134427 1.089633 2.183551 3.472748 3.913174 10 C 3.696181 2.460717 1.374112 2.474996 3.773217 11 C 4.214128 3.761687 2.463477 1.367470 2.454729 12 H 3.433390 3.913863 3.476624 2.182678 1.090389 13 H 2.180966 3.397182 3.948478 3.457773 2.137915 14 H 4.860954 4.633280 3.452732 2.149469 2.708077 15 S 4.663360 3.756028 2.808561 3.174980 4.267617 16 O 4.863045 4.188198 2.993982 2.657472 3.707713 17 O 4.420482 3.647642 3.242937 3.819492 4.583868 18 H 4.924218 4.219116 2.779556 2.169135 3.457380 19 H 4.604321 3.446076 2.162171 2.789921 4.228383 6 7 8 9 10 6 C 0.000000 7 H 4.870339 0.000000 8 H 2.180320 4.761913 0.000000 9 H 3.438253 2.442895 2.491028 0.000000 10 C 4.230150 1.082808 4.592882 2.663661 0.000000 11 C 3.691105 3.969553 5.302847 4.635022 2.888011 12 H 2.134490 5.589724 4.305238 5.003301 4.644067 13 H 1.087844 5.929645 2.463563 4.306866 5.316023 14 H 4.051004 5.031862 5.923621 5.578012 3.954403 15 S 4.887337 2.790431 5.545171 4.081808 2.322481 16 O 4.662327 3.693540 5.865861 4.810964 2.858348 17 O 4.849708 3.166971 5.098544 3.804773 3.027114 18 H 4.613980 3.715560 6.007552 4.922919 2.684095 19 H 4.931698 1.801894 5.557985 3.706416 1.083886 11 12 13 14 15 11 C 0.000000 12 H 2.657362 0.000000 13 H 4.589023 2.495427 0.000000 14 H 1.083184 2.458535 4.773194 0.000000 15 S 3.130134 4.888812 5.859658 3.830619 0.000000 16 O 2.112120 4.048118 5.577446 2.549051 1.451433 17 O 4.162880 5.301709 5.719452 4.822058 1.426042 18 H 1.084118 3.719803 5.569761 1.811235 3.061638 19 H 2.694985 4.933465 6.013557 3.720547 2.543435 16 17 18 19 16 O 0.000000 17 O 2.613191 0.000000 18 H 2.160358 4.323073 0.000000 19 H 2.760868 3.622366 2.098694 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 2.508219 -1.179542 -0.223332 2 6 0 1.418223 -1.401139 0.548545 3 6 0 0.484639 -0.328001 0.881128 4 6 0 0.765641 1.002356 0.347686 5 6 0 1.941579 1.166955 -0.502134 6 6 0 2.779041 0.136773 -0.764738 7 1 0 -0.920191 -1.608044 1.879406 8 1 0 3.208537 -1.979559 -0.463967 9 1 0 1.199612 -2.390011 0.950591 10 6 0 -0.684965 -0.604655 1.547214 11 6 0 -0.118456 2.032189 0.514389 12 1 0 2.121691 2.162383 -0.909115 13 1 0 3.663747 0.259227 -1.385790 14 1 0 -0.037134 2.957764 -0.042375 15 16 0 -2.067282 -0.281125 -0.290841 16 8 0 -1.765600 1.129481 -0.451575 17 8 0 -1.808511 -1.387608 -1.152426 18 1 0 -0.879919 2.059535 1.285582 19 1 0 -1.250464 0.152089 2.078589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561692 0.8121151 0.6891426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1085716091 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= 0.999916 -0.010011 0.001440 -0.008140 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.539577265192E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9998 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 0.000023452 -0.000004188 -0.000004053 2 6 0.000004113 0.000001879 0.000018333 3 6 0.000049512 -0.000164790 0.000267540 4 6 0.000392269 -0.000126598 -0.000232731 5 6 -0.000007729 0.000020794 0.000022447 6 6 0.000023284 -0.000033836 -0.000009082 7 1 0.000013572 0.000038279 0.000067216 8 1 -0.000006734 0.000005224 -0.000001168 9 1 -0.000011964 -0.000000859 -0.000016232 10 6 0.000242752 -0.000168746 0.000259451 11 6 0.000185213 0.000102698 0.000297226 12 1 -0.000002061 -0.000006190 -0.000001055 13 1 -0.000005688 -0.000002675 -0.000003868 14 1 -0.000200385 0.000002489 -0.000092799 15 16 0.000303755 0.000336292 -0.000037650 16 8 -0.000636258 0.000009112 -0.000587594 17 8 -0.000190123 0.000081357 -0.000084287 18 1 -0.000214319 -0.000042414 0.000043821 19 1 0.000037337 -0.000047827 0.000094486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636258 RMS 0.000174792 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 0.001679275 RMS 0.000335688 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.06155 0.00599 0.00785 0.00867 0.01084 Eigenvalues --- 0.01491 0.01775 0.01998 0.02286 0.02335 Eigenvalues --- 0.02707 0.02809 0.02934 0.03057 0.03375 Eigenvalues --- 0.03524 0.06293 0.07815 0.08077 0.08627 Eigenvalues --- 0.09571 0.10304 0.10880 0.10944 0.11158 Eigenvalues --- 0.11330 0.13960 0.14803 0.15022 0.16479 Eigenvalues --- 0.19653 0.22987 0.26100 0.26267 0.26394 Eigenvalues --- 0.26927 0.27148 0.27498 0.28051 0.28241 Eigenvalues --- 0.31585 0.40621 0.41601 0.44021 0.48266 Eigenvalues --- 0.49749 0.59116 0.63823 0.66565 0.70680 Eigenvalues --- 0.95345 Eigenvectors required to have negative eigenvalues: R16 D27 D20 D30 D18 1 -0.70172 0.29089 -0.27332 0.25787 -0.22063 R18 R20 R7 A29 A28 1 0.16684 -0.16237 0.14632 -0.14500 -0.12722 RFO step: Lambda0=9.988571135D-06 Lambda=-3.55149269D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513238 RMS(Int)= 0.00002029 Iteration 2 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55846 -0.00002 0.00000 0.00020 0.00020 2.55867 R2 2.73792 -0.00007 0.00000 -0.00027 -0.00027 2.73765 R3 2.06004 -0.00001 0.00000 -0.00003 -0.00003 2.06002 R4 2.76043 0.00003 0.00000 -0.00024 -0.00024 2.76020 R5 2.05911 0.00000 0.00000 -0.00005 -0.00005 2.05906 R6 2.76015 0.00057 0.00000 -0.00019 -0.00019 2.75995 R7 2.59669 0.00001 0.00000 0.00008 0.00008 2.59678 R8 2.75934 0.00003 0.00000 -0.00082 -0.00082 2.75851 R9 2.58414 0.00079 0.00000 0.00145 0.00145 2.58560 R10 2.55748 0.00001 0.00000 0.00034 0.00034 2.55781 R11 2.06054 -0.00001 0.00000 -0.00003 -0.00003 2.06051 R12 2.05573 0.00000 0.00000 -0.00003 -0.00003 2.05569 R13 2.04621 -0.00002 0.00000 -0.00020 -0.00020 2.04601 R14 2.04825 0.00000 0.00000 -0.00025 -0.00025 2.04800 R15 2.04692 0.00004 0.00000 0.00010 0.00010 2.04702 R16 3.99133 0.00056 0.00000 -0.01031 -0.01032 3.98101 R17 2.04869 0.00014 0.00000 0.00069 0.00068 2.04937 R18 2.74281 -0.00044 0.00000 0.00026 0.00026 2.74307 R19 2.69483 -0.00005 0.00000 -0.00035 -0.00035 2.69448 R20 4.08248 -0.00002 0.00000 -0.00020 -0.00020 4.08228 A1 2.10858 0.00001 0.00000 0.00006 0.00006 2.10864 A2 2.12109 0.00000 0.00000 -0.00010 -0.00010 2.12099 A3 2.05350 -0.00001 0.00000 0.00004 0.00004 2.05354 A4 2.12246 0.00010 0.00000 -0.00011 -0.00011 2.12235 A5 2.11814 -0.00005 0.00000 0.00002 0.00002 2.11817 A6 2.04258 -0.00005 0.00000 0.00009 0.00009 2.04267 A7 2.05220 -0.00010 0.00000 -0.00017 -0.00017 2.05203 A8 2.10186 -0.00034 0.00000 0.00040 0.00040 2.10226 A9 2.12254 0.00046 0.00000 -0.00042 -0.00042 2.12211 A10 2.06028 -0.00015 0.00000 0.00051 0.00051 2.06079 A11 2.11418 0.00070 0.00000 -0.00177 -0.00177 2.11241 A12 2.10218 -0.00053 0.00000 0.00121 0.00121 2.10338 A13 2.12406 0.00011 0.00000 -0.00028 -0.00028 2.12378 A14 2.04111 -0.00006 0.00000 0.00022 0.00022 2.04133 A15 2.11797 -0.00006 0.00000 0.00005 0.00005 2.11802 A16 2.09832 0.00002 0.00000 0.00000 0.00000 2.09832 A17 2.05739 -0.00001 0.00000 0.00011 0.00011 2.05750 A18 2.12744 -0.00001 0.00000 -0.00011 -0.00011 2.12734 A19 2.11786 0.00000 0.00000 0.00016 0.00016 2.11802 A20 2.14261 0.00002 0.00000 0.00061 0.00061 2.14323 A21 1.96408 -0.00006 0.00000 -0.00104 -0.00104 1.96305 A22 2.13213 -0.00001 0.00000 0.00117 0.00118 2.13331 A23 1.69771 0.00168 0.00000 0.00569 0.00569 1.70340 A24 2.16496 -0.00005 0.00000 -0.00096 -0.00096 2.16400 A25 1.76061 -0.00133 0.00000 -0.01084 -0.01084 1.74977 A26 1.97885 0.00002 0.00000 -0.00023 -0.00023 1.97862 A27 2.27767 -0.00009 0.00000 -0.00034 -0.00034 2.27733 A28 2.12565 0.00023 0.00000 -0.00794 -0.00795 2.11770 A29 1.99826 0.00015 0.00000 -0.01107 -0.01107 1.98719 D1 -0.01414 0.00007 0.00000 -0.00049 -0.00049 -0.01463 D2 3.12882 0.00012 0.00000 -0.00048 -0.00048 3.12835 D3 3.13267 -0.00001 0.00000 -0.00029 -0.00029 3.13237 D4 -0.00755 0.00004 0.00000 -0.00028 -0.00028 -0.00784 D5 0.00162 -0.00005 0.00000 -0.00001 -0.00001 0.00161 D6 -3.13271 -0.00006 0.00000 0.00011 0.00011 -3.13260 D7 3.13819 0.00002 0.00000 -0.00020 -0.00020 3.13799 D8 0.00386 0.00001 0.00000 -0.00007 -0.00007 0.00379 D9 0.00205 0.00005 0.00000 0.00091 0.00091 0.00295 D10 3.02248 0.00026 0.00000 -0.00088 -0.00088 3.02160 D11 -3.14086 0.00000 0.00000 0.00090 0.00090 -3.13997 D12 -0.12043 0.00021 0.00000 -0.00089 -0.00089 -0.12132 D13 0.02121 -0.00017 0.00000 -0.00082 -0.00082 0.02039 D14 3.04052 -0.00002 0.00000 -0.00120 -0.00120 3.03932 D15 -2.99770 -0.00033 0.00000 0.00093 0.00093 -2.99677 D16 0.02162 -0.00017 0.00000 0.00054 0.00054 0.02216 D17 0.04958 -0.00004 0.00000 -0.00177 -0.00177 0.04781 D18 2.80289 -0.00017 0.00000 -0.00284 -0.00284 2.80005 D19 3.06504 0.00014 0.00000 -0.00360 -0.00360 3.06143 D20 -0.46483 0.00001 0.00000 -0.00467 -0.00467 -0.46950 D21 -0.03432 0.00019 0.00000 0.00037 0.00037 -0.03396 D22 3.11791 0.00012 0.00000 0.00031 0.00031 3.11822 D23 -3.05451 -0.00005 0.00000 0.00097 0.00097 -3.05354 D24 0.09771 -0.00012 0.00000 0.00092 0.00092 0.09863 D25 -2.90982 -0.00049 0.00000 0.00260 0.00260 -2.90723 D26 -1.02917 -0.00095 0.00000 -0.00633 -0.00633 -1.03550 D27 0.36950 -0.00018 0.00000 0.00272 0.00272 0.37221 D28 0.10657 -0.00030 0.00000 0.00215 0.00214 0.10872 D29 1.98723 -0.00076 0.00000 -0.00679 -0.00678 1.98044 D30 -2.89729 0.00001 0.00000 0.00227 0.00226 -2.89503 D31 0.02310 -0.00007 0.00000 0.00006 0.00006 0.02316 D32 -3.12605 -0.00007 0.00000 -0.00007 -0.00007 -3.12612 D33 -3.12959 0.00000 0.00000 0.00012 0.00012 -3.12948 D34 0.00444 0.00001 0.00000 -0.00001 -0.00001 0.00443 D35 0.68918 -0.00025 0.00000 0.00704 0.00705 0.69623 D36 2.86765 -0.00010 0.00000 0.00699 0.00698 2.87463 D37 -1.76428 -0.00020 0.00000 -0.01617 -0.01616 -1.78044 D38 -2.32982 -0.00024 0.00000 -0.01321 -0.01322 -2.34304 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.022318 0.001800 NO RMS Displacement 0.005139 0.001200 NO Predicted change in Energy=-1.277952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553683 -1.110360 -0.268168 2 6 0 1.492638 -1.396847 0.522650 3 6 0 0.516818 -0.375368 0.893874 4 6 0 0.722132 0.975189 0.377236 5 6 0 1.869465 1.210373 -0.494062 6 6 0 2.749355 0.226004 -0.792170 7 1 0 -0.805764 -1.737422 1.896063 8 1 0 3.285849 -1.871763 -0.537510 9 1 0 1.330181 -2.401620 0.911598 10 6 0 -0.624093 -0.718343 1.578701 11 6 0 -0.208474 1.957323 0.580856 12 1 0 1.992737 2.219809 -0.887454 13 1 0 3.613270 0.401121 -1.429628 14 1 0 -0.187707 2.894396 0.037840 15 16 0 -2.061544 -0.417972 -0.225213 16 8 0 -1.829191 1.007299 -0.372427 17 8 0 -1.782410 -1.497961 -1.113345 18 1 0 -0.951555 1.934111 1.370405 19 1 0 -1.211932 0.000584 2.137374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353988 0.000000 3 C 2.457513 1.460634 0.000000 4 C 2.849674 2.498275 1.460504 0.000000 5 C 2.430018 2.823703 2.504115 1.459741 0.000000 6 C 1.448702 2.437568 2.861575 2.457320 1.353535 7 H 4.045119 2.699057 2.146812 3.464039 4.643172 8 H 1.090114 2.136607 3.457686 3.938851 3.392286 9 H 2.134515 1.089606 2.183476 3.472478 3.913208 10 C 3.696331 2.460928 1.374154 2.474650 3.772814 11 C 4.214384 3.761334 2.462819 1.368238 2.455852 12 H 3.433395 3.913910 3.476550 2.182419 1.090373 13 H 2.180892 3.397227 3.948367 3.457309 2.137997 14 H 4.862811 4.633937 3.452608 2.150896 2.711238 15 S 4.667073 3.761610 2.811072 3.170599 4.263405 16 O 4.868772 4.197098 3.003173 2.659375 3.706223 17 O 4.434666 3.662327 3.252014 3.822438 4.588549 18 H 4.923456 4.217588 2.777930 2.169595 3.458061 19 H 4.604420 3.445990 2.162455 2.790797 4.228836 6 7 8 9 10 6 C 0.000000 7 H 4.870371 0.000000 8 H 2.180208 4.762523 0.000000 9 H 3.438210 2.443888 2.491044 0.000000 10 C 4.230009 1.082703 4.593080 2.664138 0.000000 11 C 3.692075 3.967073 5.303107 4.634354 2.885763 12 H 2.134668 5.589208 4.305295 5.003316 4.643539 13 H 1.087826 5.929709 2.463551 4.306877 5.315871 14 H 4.054080 5.028790 5.925614 5.578102 3.951781 15 S 4.886808 2.796023 5.550285 4.090354 2.326069 16 O 4.663657 3.704989 5.871959 4.821937 2.870018 17 O 4.859229 3.172966 5.114545 3.821677 3.032592 18 H 4.614227 3.711836 6.006697 4.920912 2.680696 19 H 4.932022 1.801074 5.557943 3.706136 1.083755 11 12 13 14 15 11 C 0.000000 12 H 2.658977 0.000000 13 H 4.590156 2.495537 0.000000 14 H 1.083237 2.462838 4.776747 0.000000 15 S 3.118596 4.881971 5.858758 3.814740 0.000000 16 O 2.106661 4.042594 5.577231 2.534546 1.451571 17 O 4.157713 5.303260 5.728866 4.812598 1.425858 18 H 1.084479 3.721344 5.570266 1.811447 3.051289 19 H 2.694162 4.934009 6.013860 3.719036 2.545358 16 17 18 19 16 O 0.000000 17 O 2.612944 0.000000 18 H 2.160252 4.317227 0.000000 19 H 2.773731 3.624673 2.096322 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 2.514766 -1.172255 -0.230229 2 6 0 1.426932 -1.401692 0.542596 3 6 0 0.489477 -0.333923 0.880975 4 6 0 0.763568 0.999302 0.351393 5 6 0 1.936933 1.172653 -0.499493 6 6 0 2.778752 0.147110 -0.767188 7 1 0 -0.910631 -1.623603 1.873559 8 1 0 3.218186 -1.968269 -0.474994 9 1 0 1.213228 -2.393086 0.940977 10 6 0 -0.678516 -0.617773 1.546950 11 6 0 -0.127153 2.023522 0.523631 12 1 0 2.111787 2.170343 -0.903167 13 1 0 3.661817 0.275923 -1.389256 14 1 0 -0.054907 2.951327 -0.030771 15 16 0 -2.065843 -0.280009 -0.289306 16 8 0 -1.768734 1.131716 -0.449977 17 8 0 -1.816688 -1.383083 -1.157764 18 1 0 -0.885884 2.043293 1.298248 19 1 0 -1.245300 0.133497 2.084419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570183 0.8106139 0.6887249 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0418140692 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= 0.999996 -0.002554 -0.000630 -0.001008 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540864084059E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 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 -0.000022004 -0.000029767 0.000022007 2 6 0.000032594 -0.000015492 -0.000025483 3 6 -0.000096643 -0.000074924 0.000049223 4 6 -0.000098980 0.000152702 0.000035839 5 6 0.000034538 -0.000008443 -0.000026033 6 6 -0.000014254 0.000044267 -0.000004014 7 1 -0.000002504 -0.000005183 -0.000005951 8 1 0.000000259 0.000000301 0.000000712 9 1 0.000002170 0.000000433 0.000002007 10 6 0.000176534 -0.000019558 0.000106088 11 6 0.000187860 -0.000039547 0.000022153 12 1 0.000000480 0.000000035 0.000000329 13 1 0.000000598 0.000000501 0.000001087 14 1 0.000000658 -0.000012003 -0.000004754 15 16 -0.000066484 0.000070376 -0.000125347 16 8 -0.000096886 -0.000105029 -0.000068165 17 8 -0.000012781 0.000017143 0.000012647 18 1 -0.000024236 0.000025505 0.000006488 19 1 -0.000000919 -0.000001319 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187860 RMS 0.000058060 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 0.000382423 RMS 0.000088521 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.05648 0.00588 0.00761 0.00869 0.01084 Eigenvalues --- 0.01489 0.01779 0.02007 0.02286 0.02333 Eigenvalues --- 0.02706 0.02796 0.02903 0.03056 0.03312 Eigenvalues --- 0.03560 0.06341 0.07836 0.08015 0.08624 Eigenvalues --- 0.09553 0.10304 0.10880 0.10944 0.11158 Eigenvalues --- 0.11329 0.13953 0.14803 0.15020 0.16480 Eigenvalues --- 0.19654 0.22913 0.26042 0.26266 0.26394 Eigenvalues --- 0.26917 0.27145 0.27498 0.28051 0.28227 Eigenvalues --- 0.31542 0.40619 0.41599 0.44006 0.48245 Eigenvalues --- 0.49721 0.59104 0.63823 0.66568 0.70680 Eigenvalues --- 0.95119 Eigenvectors required to have negative eigenvalues: R16 D27 D30 D20 D18 1 -0.69547 0.29875 0.26673 -0.26557 -0.21936 R20 R18 R7 D17 R9 1 -0.17299 0.16513 0.14541 0.13256 0.12163 RFO step: Lambda0=2.123267426D-06 Lambda=-1.51292394D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089630 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55867 -0.00003 0.00000 0.00005 0.00005 2.55872 R2 2.73765 0.00001 0.00000 -0.00010 -0.00010 2.73755 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76020 0.00003 0.00000 -0.00007 -0.00007 2.76013 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75995 0.00017 0.00000 -0.00026 -0.00026 2.75970 R7 2.59678 -0.00009 0.00000 0.00019 0.00019 2.59696 R8 2.75851 0.00004 0.00000 -0.00012 -0.00012 2.75839 R9 2.58560 -0.00005 0.00000 0.00031 0.00031 2.58590 R10 2.55781 -0.00003 0.00000 0.00006 0.00006 2.55787 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R14 2.04800 0.00000 0.00000 -0.00005 -0.00005 2.04795 R15 2.04702 -0.00001 0.00000 0.00007 0.00007 2.04709 R16 3.98101 0.00019 0.00000 -0.00540 -0.00540 3.97561 R17 2.04937 0.00002 0.00000 0.00011 0.00011 2.04948 R18 2.74307 -0.00008 0.00000 0.00037 0.00037 2.74344 R19 2.69448 -0.00002 0.00000 0.00002 0.00002 2.69450 R20 4.08228 0.00003 0.00000 -0.00071 -0.00071 4.08157 A1 2.10864 0.00001 0.00000 -0.00002 -0.00002 2.10862 A2 2.12099 0.00000 0.00000 -0.00002 -0.00002 2.12097 A3 2.05354 0.00000 0.00000 0.00004 0.00004 2.05358 A4 2.12235 0.00003 0.00000 -0.00001 -0.00001 2.12234 A5 2.11817 -0.00002 0.00000 -0.00002 -0.00002 2.11815 A6 2.04267 -0.00001 0.00000 0.00003 0.00003 2.04270 A7 2.05203 -0.00003 0.00000 0.00001 0.00001 2.05204 A8 2.10226 -0.00010 0.00000 -0.00003 -0.00003 2.10223 A9 2.12211 0.00013 0.00000 0.00000 0.00000 2.12211 A10 2.06079 -0.00005 0.00000 0.00006 0.00006 2.06084 A11 2.11241 0.00026 0.00000 0.00008 0.00008 2.11249 A12 2.10338 -0.00020 0.00000 -0.00022 -0.00022 2.10317 A13 2.12378 0.00004 0.00000 0.00000 0.00000 2.12378 A14 2.04133 -0.00002 0.00000 0.00006 0.00006 2.04139 A15 2.11802 -0.00002 0.00000 -0.00006 -0.00006 2.11796 A16 2.09832 0.00001 0.00000 -0.00004 -0.00004 2.09828 A17 2.05750 0.00000 0.00000 0.00005 0.00005 2.05756 A18 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12733 A19 2.11802 0.00000 0.00000 -0.00014 -0.00014 2.11788 A20 2.14323 0.00000 0.00000 -0.00003 -0.00003 2.14320 A21 1.96305 0.00000 0.00000 -0.00002 -0.00002 1.96303 A22 2.13331 -0.00005 0.00000 -0.00035 -0.00036 2.13295 A23 1.70340 0.00038 0.00000 0.00092 0.00092 1.70432 A24 2.16400 0.00001 0.00000 0.00019 0.00019 2.16419 A25 1.74977 -0.00028 0.00000 -0.00133 -0.00133 1.74845 A26 1.97862 0.00003 0.00000 -0.00004 -0.00004 1.97858 A27 2.27733 0.00001 0.00000 -0.00009 -0.00009 2.27724 A28 2.11770 0.00024 0.00000 0.00012 0.00012 2.11782 A29 1.98719 0.00017 0.00000 -0.00003 -0.00003 1.98716 D1 -0.01463 0.00002 0.00000 -0.00007 -0.00007 -0.01470 D2 3.12835 0.00004 0.00000 0.00006 0.00006 3.12840 D3 3.13237 0.00000 0.00000 -0.00008 -0.00008 3.13229 D4 -0.00784 0.00001 0.00000 0.00004 0.00004 -0.00779 D5 0.00161 -0.00001 0.00000 -0.00009 -0.00009 0.00152 D6 -3.13260 -0.00002 0.00000 -0.00009 -0.00009 -3.13269 D7 3.13799 0.00001 0.00000 -0.00008 -0.00008 3.13792 D8 0.00379 0.00000 0.00000 -0.00008 -0.00008 0.00371 D9 0.00295 0.00001 0.00000 0.00013 0.00013 0.00308 D10 3.02160 0.00008 0.00000 0.00000 0.00000 3.02160 D11 -3.13997 -0.00001 0.00000 0.00001 0.00001 -3.13996 D12 -0.12132 0.00006 0.00000 -0.00012 -0.00012 -0.12144 D13 0.02039 -0.00004 0.00000 -0.00004 -0.00004 0.02035 D14 3.03932 -0.00002 0.00000 -0.00076 -0.00076 3.03856 D15 -2.99677 -0.00009 0.00000 0.00009 0.00009 -2.99668 D16 0.02216 -0.00007 0.00000 -0.00063 -0.00063 0.02153 D17 0.04781 -0.00003 0.00000 -0.00052 -0.00052 0.04728 D18 2.80005 -0.00003 0.00000 -0.00112 -0.00112 2.79893 D19 3.06143 0.00002 0.00000 -0.00066 -0.00066 3.06078 D20 -0.46950 0.00003 0.00000 -0.00126 -0.00126 -0.47076 D21 -0.03396 0.00005 0.00000 -0.00012 -0.00012 -0.03407 D22 3.11822 0.00003 0.00000 0.00000 0.00000 3.11821 D23 -3.05354 -0.00001 0.00000 0.00058 0.00058 -3.05296 D24 0.09863 -0.00003 0.00000 0.00069 0.00069 0.09932 D25 -2.90723 -0.00013 0.00000 0.00123 0.00123 -2.90600 D26 -1.03550 -0.00021 0.00000 0.00013 0.00013 -1.03538 D27 0.37221 -0.00005 0.00000 0.00318 0.00318 0.37540 D28 0.10872 -0.00009 0.00000 0.00050 0.00050 0.10922 D29 1.98044 -0.00018 0.00000 -0.00060 -0.00060 1.97985 D30 -2.89503 -0.00001 0.00000 0.00246 0.00246 -2.89256 D31 0.02316 -0.00002 0.00000 0.00018 0.00018 0.02334 D32 -3.12612 -0.00001 0.00000 0.00018 0.00018 -3.12594 D33 -3.12948 0.00000 0.00000 0.00007 0.00007 -3.12941 D34 0.00443 0.00000 0.00000 0.00007 0.00007 0.00450 D35 0.69623 0.00001 0.00000 0.00006 0.00006 0.69630 D36 2.87463 0.00000 0.00000 -0.00040 -0.00040 2.87423 D37 -1.78044 0.00001 0.00000 0.00002 0.00002 -1.78042 D38 -2.34304 -0.00003 0.00000 -0.00039 -0.00039 -2.34342 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003616 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy= 3.052033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553838 -1.110344 -0.268042 2 6 0 1.492764 -1.396994 0.522724 3 6 0 0.516839 -0.375659 0.893931 4 6 0 0.721907 0.974784 0.377282 5 6 0 1.869123 1.210188 -0.493999 6 6 0 2.749308 0.226008 -0.792012 7 1 0 -0.805783 -1.738107 1.895549 8 1 0 3.286134 -1.871648 -0.537307 9 1 0 1.330482 -2.401779 0.911703 10 6 0 -0.624141 -0.718852 1.578735 11 6 0 -0.209294 1.956747 0.580107 12 1 0 1.992230 2.219624 -0.887441 13 1 0 3.613258 0.401347 -1.429348 14 1 0 -0.188817 2.893193 0.035927 15 16 0 -2.061240 -0.416648 -0.224991 16 8 0 -1.828030 1.008684 -0.372182 17 8 0 -1.782410 -1.496728 -1.113123 18 1 0 -0.951206 1.934959 1.370875 19 1 0 -1.211507 -0.000222 2.138232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354015 0.000000 3 C 2.457500 1.460599 0.000000 4 C 2.849592 2.498140 1.460369 0.000000 5 C 2.429971 2.823610 2.503984 1.459675 0.000000 6 C 1.448650 2.437533 2.861525 2.457289 1.353569 7 H 4.045030 2.698949 2.146819 3.463922 4.643007 8 H 1.090113 2.136619 3.457661 3.938770 3.392272 9 H 2.134526 1.089602 2.183459 3.472340 3.913111 10 C 3.696403 2.460959 1.374253 2.474619 3.772770 11 C 4.214415 3.761365 2.462899 1.368402 2.455783 12 H 3.433329 3.913816 3.476429 2.182400 1.090372 13 H 2.180874 3.397221 3.948313 3.457261 2.138015 14 H 4.862392 4.633615 3.452465 2.150868 2.710801 15 S 4.667120 3.761795 2.810722 3.169341 4.262243 16 O 4.868459 4.197120 3.002975 2.658011 3.704644 17 O 4.434692 3.662336 3.251400 3.821162 4.587418 18 H 4.923946 4.218324 2.778774 2.169900 3.457934 19 H 4.604383 3.445855 2.162502 2.790998 4.228950 6 7 8 9 10 6 C 0.000000 7 H 4.870257 0.000000 8 H 2.180187 4.762395 0.000000 9 H 3.438164 2.443776 2.491032 0.000000 10 C 4.230054 1.082703 4.593127 2.664155 0.000000 11 C 3.692085 3.967132 5.303135 4.634394 2.885860 12 H 2.134662 5.589056 4.305263 5.003218 4.643497 13 H 1.087819 5.929598 2.463585 4.306866 5.315915 14 H 4.053633 5.028696 5.925166 5.577811 3.951789 15 S 4.886297 2.796269 5.550583 4.091039 2.325943 16 O 4.662710 3.705733 5.871818 4.822428 2.870507 17 O 4.858745 3.172408 5.114906 3.822189 3.031959 18 H 4.614369 3.713199 6.007201 4.921812 2.681957 19 H 4.932095 1.801042 5.557834 3.705881 1.083728 11 12 13 14 15 11 C 0.000000 12 H 2.658855 0.000000 13 H 4.590107 2.495502 0.000000 14 H 1.083274 2.462370 4.776201 0.000000 15 S 3.116231 4.880511 5.858287 3.811705 0.000000 16 O 2.103803 4.040576 5.576206 2.530800 1.451765 17 O 4.155504 5.301897 5.728518 4.809497 1.425867 18 H 1.084538 3.720865 5.570238 1.811501 3.051069 19 H 2.694793 4.934201 6.013920 3.719870 2.545640 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.159874 4.317131 0.000000 19 H 2.774918 3.624468 2.097979 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 2.515525 -1.170913 -0.230927 2 6 0 1.427745 -1.401744 0.541607 3 6 0 0.489538 -0.334925 0.880744 4 6 0 0.762633 0.998767 0.352197 5 6 0 1.935839 1.173686 -0.498476 6 6 0 2.778570 0.149018 -0.766818 7 1 0 -0.909920 -1.626589 1.871679 8 1 0 3.219554 -1.966232 -0.476191 9 1 0 1.214770 -2.393592 0.939241 10 6 0 -0.678404 -0.620187 1.546408 11 6 0 -0.129279 2.022179 0.524374 12 1 0 2.109970 2.171798 -0.901419 13 1 0 3.661639 0.279050 -1.388615 14 1 0 -0.057835 2.949827 -0.030467 15 16 0 -2.065396 -0.279987 -0.289492 16 8 0 -1.768241 1.132059 -0.449011 17 8 0 -1.815856 -1.382319 -1.158797 18 1 0 -0.886861 2.042296 1.300187 19 1 0 -1.245213 0.130031 2.085264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574109 0.8108050 0.6889026 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615844775 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 -0.000439 0.000030 -0.000203 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540824760549E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9998 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 -0.000004507 -0.000006091 0.000004651 2 6 0.000007062 -0.000003358 -0.000004244 3 6 -0.000010702 -0.000010123 0.000019900 4 6 -0.000027183 0.000030255 0.000001924 5 6 0.000006954 -0.000002809 -0.000009595 6 6 -0.000002792 0.000008819 -0.000001262 7 1 -0.000004115 -0.000000903 -0.000003164 8 1 0.000000124 -0.000000020 0.000000156 9 1 0.000000052 -0.000000022 -0.000000207 10 6 0.000038290 0.000007471 0.000016135 11 6 0.000034393 -0.000002482 0.000016665 12 1 0.000000210 0.000000218 0.000000378 13 1 0.000000132 0.000000109 0.000000149 14 1 -0.000000699 -0.000000617 0.000001689 15 16 -0.000028507 0.000002190 -0.000015985 16 8 0.000002173 -0.000024525 -0.000016264 17 8 -0.000007740 0.000003570 -0.000007315 18 1 -0.000001550 -0.000001078 -0.000005260 19 1 -0.000001594 -0.000000602 0.000001651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038290 RMS 0.000011886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085994 RMS 0.000019761 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.04218 0.00515 0.00692 0.00869 0.01084 Eigenvalues --- 0.01477 0.01778 0.01937 0.02284 0.02303 Eigenvalues --- 0.02673 0.02733 0.02828 0.03055 0.03297 Eigenvalues --- 0.03493 0.06305 0.07845 0.08003 0.08621 Eigenvalues --- 0.09591 0.10303 0.10880 0.10944 0.11158 Eigenvalues --- 0.11330 0.13918 0.14803 0.15020 0.16480 Eigenvalues --- 0.19591 0.22785 0.25972 0.26266 0.26394 Eigenvalues --- 0.26907 0.27142 0.27496 0.28050 0.28208 Eigenvalues --- 0.31499 0.40619 0.41596 0.44006 0.48292 Eigenvalues --- 0.49681 0.59016 0.63823 0.66567 0.70677 Eigenvalues --- 0.95015 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D30 D18 1 -0.69211 -0.28219 0.28185 0.25669 -0.23097 R20 R18 D17 R7 A27 1 -0.18772 0.16284 0.14659 0.13885 -0.13440 RFO step: Lambda0=1.356381214D-07 Lambda=-1.44976717D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045562 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 -0.00001 0.00000 0.00001 0.00001 2.55873 R2 2.73755 0.00000 0.00000 -0.00003 -0.00003 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76013 0.00001 0.00000 -0.00002 -0.00002 2.76012 R5 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R6 2.75970 0.00002 0.00000 -0.00007 -0.00007 2.75963 R7 2.59696 -0.00002 0.00000 0.00004 0.00004 2.59700 R8 2.75839 0.00001 0.00000 -0.00004 -0.00004 2.75834 R9 2.58590 -0.00002 0.00000 0.00010 0.00010 2.58600 R10 2.55787 -0.00001 0.00000 0.00002 0.00002 2.55790 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 -0.00001 -0.00001 2.04601 R14 2.04795 0.00000 0.00000 -0.00002 -0.00002 2.04793 R15 2.04709 0.00000 0.00000 0.00001 0.00001 2.04711 R16 3.97561 0.00005 0.00000 -0.00206 -0.00206 3.97356 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74344 0.00000 0.00000 0.00011 0.00011 2.74355 R19 2.69450 0.00000 0.00000 -0.00001 -0.00001 2.69449 R20 4.08157 0.00001 0.00000 -0.00011 -0.00011 4.08146 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A3 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A4 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 A8 2.10223 -0.00001 0.00000 0.00001 0.00001 2.10224 A9 2.12211 0.00001 0.00000 -0.00003 -0.00003 2.12208 A10 2.06084 -0.00001 0.00000 0.00003 0.00003 2.06087 A11 2.11249 0.00003 0.00000 -0.00006 -0.00006 2.11243 A12 2.10317 -0.00003 0.00000 0.00000 0.00000 2.10317 A13 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A14 2.04139 0.00000 0.00000 0.00002 0.00002 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A17 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A18 2.12733 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11788 0.00000 0.00000 -0.00001 -0.00001 2.11787 A20 2.14320 0.00000 0.00000 0.00001 0.00001 2.14321 A21 1.96303 0.00000 0.00000 -0.00002 -0.00002 1.96301 A22 2.13295 -0.00001 0.00000 -0.00004 -0.00004 2.13291 A23 1.70432 0.00008 0.00000 0.00012 0.00012 1.70444 A24 2.16419 -0.00001 0.00000 -0.00004 -0.00004 2.16415 A25 1.74845 -0.00006 0.00000 -0.00049 -0.00049 1.74796 A26 1.97858 0.00002 0.00000 0.00002 0.00002 1.97860 A27 2.27724 -0.00001 0.00000 -0.00008 -0.00008 2.27716 A28 2.11782 0.00009 0.00000 0.00044 0.00044 2.11826 A29 1.98716 0.00006 0.00000 -0.00013 -0.00013 1.98703 D1 -0.01470 0.00000 0.00000 -0.00002 -0.00002 -0.01472 D2 3.12840 0.00001 0.00000 0.00001 0.00001 3.12842 D3 3.13229 0.00000 0.00000 -0.00003 -0.00003 3.13226 D4 -0.00779 0.00000 0.00000 0.00001 0.00001 -0.00778 D5 0.00152 0.00000 0.00000 0.00002 0.00002 0.00154 D6 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D7 3.13792 0.00000 0.00000 0.00003 0.00003 3.13794 D8 0.00371 0.00000 0.00000 0.00001 0.00001 0.00372 D9 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D10 3.02160 0.00001 0.00000 -0.00017 -0.00017 3.02143 D11 -3.13996 0.00000 0.00000 -0.00006 -0.00006 -3.14002 D12 -0.12144 0.00001 0.00000 -0.00021 -0.00021 -0.12165 D13 0.02035 -0.00001 0.00000 0.00007 0.00007 0.02042 D14 3.03856 0.00000 0.00000 -0.00020 -0.00020 3.03836 D15 -2.99668 -0.00002 0.00000 0.00022 0.00022 -2.99646 D16 0.02153 -0.00001 0.00000 -0.00005 -0.00005 0.02147 D17 0.04728 -0.00001 0.00000 -0.00027 -0.00027 0.04701 D18 2.79893 0.00000 0.00000 -0.00034 -0.00034 2.79859 D19 3.06078 0.00000 0.00000 -0.00042 -0.00042 3.06035 D20 -0.47076 0.00000 0.00000 -0.00049 -0.00049 -0.47125 D21 -0.03407 0.00001 0.00000 -0.00008 -0.00008 -0.03415 D22 3.11821 0.00001 0.00000 -0.00003 -0.00003 3.11819 D23 -3.05296 0.00000 0.00000 0.00019 0.00019 -3.05277 D24 0.09932 0.00000 0.00000 0.00024 0.00024 0.09957 D25 -2.90600 -0.00003 0.00000 0.00031 0.00031 -2.90569 D26 -1.03538 -0.00005 0.00000 -0.00022 -0.00022 -1.03560 D27 0.37540 -0.00001 0.00000 0.00090 0.00090 0.37630 D28 0.10922 -0.00002 0.00000 0.00004 0.00004 0.10926 D29 1.97985 -0.00004 0.00000 -0.00049 -0.00049 1.97935 D30 -2.89256 0.00000 0.00000 0.00063 0.00063 -2.89194 D31 0.02334 0.00000 0.00000 0.00003 0.00003 0.02337 D32 -3.12594 0.00000 0.00000 0.00005 0.00005 -3.12589 D33 -3.12941 0.00000 0.00000 -0.00002 -0.00002 -3.12943 D34 0.00450 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69630 0.00001 0.00000 0.00097 0.00097 0.69726 D36 2.87423 0.00001 0.00000 0.00082 0.00082 2.87504 D37 -1.78042 -0.00001 0.00000 -0.00125 -0.00125 -1.78167 D38 -2.34342 -0.00002 0.00000 -0.00127 -0.00127 -2.34469 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002804 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-4.669420D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554039 -1.110270 -0.267919 2 6 0 1.492984 -1.396980 0.522865 3 6 0 0.516980 -0.375712 0.894014 4 6 0 0.721949 0.974694 0.377333 5 6 0 1.869083 1.210170 -0.493998 6 6 0 2.749372 0.226055 -0.791970 7 1 0 -0.805852 -1.738304 1.895180 8 1 0 3.286413 -1.871520 -0.537122 9 1 0 1.330812 -2.401751 0.911919 10 6 0 -0.624091 -0.718979 1.578668 11 6 0 -0.209516 1.956519 0.579957 12 1 0 1.992096 2.219597 -0.887489 13 1 0 3.613299 0.401455 -1.429317 14 1 0 -0.189247 2.892827 0.035515 15 16 0 -2.061465 -0.416177 -0.224942 16 8 0 -1.827085 1.008991 -0.372447 17 8 0 -1.783894 -1.496553 -1.113103 18 1 0 -0.951043 1.934965 1.371093 19 1 0 -1.211378 -0.000472 2.138384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457493 1.460590 0.000000 4 C 2.849558 2.498102 1.460332 0.000000 5 C 2.429963 2.823595 2.503953 1.459652 0.000000 6 C 1.448637 2.437528 2.861510 2.457270 1.353580 7 H 4.045032 2.698962 2.146828 3.463869 4.642945 8 H 1.090112 2.136621 3.457652 3.938736 3.392271 9 H 2.134531 1.089599 2.183455 3.472301 3.913094 10 C 3.696417 2.460978 1.374272 2.474582 3.772727 11 C 4.214419 3.761346 2.462871 1.368453 2.455807 12 H 3.433316 3.913801 3.476399 2.182391 1.090372 13 H 2.180869 3.397222 3.948297 3.457238 2.138021 14 H 4.862353 4.633557 3.452408 2.150896 2.710801 15 S 4.667600 3.762353 2.811063 3.169330 4.262230 16 O 4.867899 4.196801 3.002660 2.657240 3.703634 17 O 4.436351 3.663910 3.252510 3.822003 4.588450 18 H 4.923963 4.218366 2.778835 2.169926 3.457890 19 H 4.604379 3.445825 2.162518 2.791057 4.228986 6 7 8 9 10 6 C 0.000000 7 H 4.870225 0.000000 8 H 2.180179 4.762402 0.000000 9 H 3.438155 2.443829 2.491032 0.000000 10 C 4.230043 1.082701 4.593143 2.664193 0.000000 11 C 3.692115 3.967007 5.303138 4.634364 2.885755 12 H 2.134667 5.588983 4.305259 5.003201 4.643446 13 H 1.087817 5.929565 2.463591 4.306865 5.315902 14 H 4.053627 5.028511 5.925127 5.577743 3.951651 15 S 4.886526 2.796337 5.551151 4.091760 2.326101 16 O 4.661862 3.705763 5.871314 4.822352 2.870527 17 O 4.860145 3.172503 5.116675 3.823806 3.032391 18 H 4.614357 3.713307 6.007217 4.921870 2.682052 19 H 4.932122 1.801016 5.557813 3.705818 1.083716 11 12 13 14 15 11 C 0.000000 12 H 2.658892 0.000000 13 H 4.590133 2.495499 0.000000 14 H 1.083282 2.462404 4.776194 0.000000 15 S 3.115649 4.880331 5.858497 3.810846 0.000000 16 O 2.102716 4.039428 5.575290 2.529384 1.451825 17 O 4.155577 5.302713 5.729932 4.809249 1.425863 18 H 1.084538 3.720790 5.570203 1.811519 3.050939 19 H 2.694854 4.934254 6.013946 3.719944 2.545736 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 2.159817 4.317427 0.000000 19 H 2.775317 3.624666 2.098195 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 2.515779 -1.170838 -0.231329 2 6 0 1.428091 -1.401947 0.541266 3 6 0 0.489814 -0.335297 0.880700 4 6 0 0.762734 0.998502 0.352435 5 6 0 1.935780 1.173734 -0.498353 6 6 0 2.778614 0.149212 -0.766991 7 1 0 -0.909736 -1.627379 1.870981 8 1 0 3.219880 -1.966031 -0.476797 9 1 0 1.215280 -2.393890 0.938744 10 6 0 -0.678153 -0.620822 1.546248 11 6 0 -0.129448 2.021724 0.524749 12 1 0 2.109763 2.171946 -0.901109 13 1 0 3.661602 0.279481 -1.388848 14 1 0 -0.058281 2.949382 -0.030126 15 16 0 -2.065571 -0.279572 -0.289334 16 8 0 -1.767291 1.132304 -0.448810 17 8 0 -1.817360 -1.381920 -1.158993 18 1 0 -0.886572 2.041850 1.301009 19 1 0 -1.244858 0.129124 2.085570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575442 0.8106911 0.6888462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0601736781 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 -0.000133 -0.000053 0.000037 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540824662983E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9998 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 0.000001638 0.000002379 -0.000001725 2 6 -0.000002934 0.000001381 0.000001359 3 6 0.000006082 0.000006236 -0.000005764 4 6 0.000002976 -0.000013896 -0.000004999 5 6 -0.000002700 0.000000486 0.000001965 6 6 0.000001117 -0.000003193 0.000000623 7 1 0.000001578 0.000000107 0.000002192 8 1 0.000000106 -0.000000023 -0.000000004 9 1 -0.000000144 -0.000000101 -0.000000065 10 6 -0.000015677 -0.000000602 -0.000010035 11 6 -0.000006231 0.000007710 0.000002007 12 1 -0.000000317 -0.000000031 -0.000000354 13 1 -0.000000147 -0.000000129 -0.000000285 14 1 0.000001955 0.000001628 0.000001813 15 16 0.000007143 -0.000006991 0.000010846 16 8 0.000004418 0.000008908 0.000001535 17 8 0.000002924 -0.000002377 0.000001431 18 1 -0.000001930 -0.000002389 -0.000000215 19 1 0.000000143 0.000000898 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015677 RMS 0.000004579 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 0.000046624 RMS 0.000009183 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.05101 0.00570 0.00741 0.00869 0.01084 Eigenvalues --- 0.01491 0.01779 0.02002 0.02286 0.02333 Eigenvalues --- 0.02713 0.02802 0.02903 0.03058 0.03318 Eigenvalues --- 0.03520 0.06336 0.07837 0.08034 0.08620 Eigenvalues --- 0.09614 0.10303 0.10880 0.10944 0.11158 Eigenvalues --- 0.11330 0.13987 0.14803 0.15020 0.16480 Eigenvalues --- 0.19681 0.22901 0.26043 0.26266 0.26394 Eigenvalues --- 0.26916 0.27147 0.27498 0.28051 0.28224 Eigenvalues --- 0.31542 0.40619 0.41609 0.44014 0.48317 Eigenvalues --- 0.49720 0.59135 0.63823 0.66567 0.70680 Eigenvalues --- 0.95205 Eigenvectors required to have negative eigenvalues: R16 D27 D20 D30 D18 1 -0.70872 0.28322 -0.27866 0.25234 -0.22646 R20 R18 R7 D17 A27 1 -0.16875 0.16695 0.14278 0.13499 -0.12580 RFO step: Lambda0=1.639571019D-08 Lambda=-2.49406122D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014401 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 -0.00001 0.00000 0.00001 0.00001 2.75964 R7 2.59700 0.00001 0.00000 0.00001 0.00001 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R14 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R15 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R16 3.97356 -0.00002 0.00000 0.00057 0.00057 3.97412 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74355 0.00001 0.00000 -0.00001 -0.00001 2.74355 R19 2.69449 0.00000 0.00000 0.00001 0.00001 2.69450 R20 4.08146 0.00000 0.00000 0.00006 0.00006 4.08152 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06086 A11 2.11243 -0.00002 0.00000 0.00001 0.00001 2.11245 A12 2.10317 0.00001 0.00000 0.00000 0.00000 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A20 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A21 1.96301 0.00000 0.00000 0.00000 0.00000 1.96301 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A23 1.70444 -0.00005 0.00000 -0.00013 -0.00013 1.70431 A24 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74796 0.00003 0.00000 0.00021 0.00021 1.74817 A26 1.97860 -0.00001 0.00000 0.00000 0.00000 1.97859 A27 2.27716 0.00000 0.00000 0.00000 0.00000 2.27716 A28 2.11826 -0.00003 0.00000 -0.00010 -0.00010 2.11815 A29 1.98703 -0.00002 0.00000 -0.00004 -0.00004 1.98699 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12842 0.00000 0.00000 -0.00001 -0.00001 3.12841 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.00778 0.00000 0.00000 -0.00001 -0.00001 -0.00779 D5 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D6 -3.13269 0.00000 0.00000 0.00002 0.00002 -3.13267 D7 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D8 0.00372 0.00000 0.00000 0.00002 0.00002 0.00373 D9 0.00306 0.00000 0.00000 -0.00001 -0.00001 0.00305 D10 3.02143 -0.00001 0.00000 0.00002 0.00002 3.02145 D11 -3.14002 0.00000 0.00000 0.00001 0.00001 -3.14001 D12 -0.12165 0.00000 0.00000 0.00004 0.00004 -0.12161 D13 0.02042 0.00000 0.00000 0.00000 0.00000 0.02042 D14 3.03836 0.00000 0.00000 0.00009 0.00009 3.03845 D15 -2.99646 0.00001 0.00000 -0.00003 -0.00003 -2.99649 D16 0.02147 0.00000 0.00000 0.00006 0.00006 0.02154 D17 0.04701 0.00000 0.00000 0.00013 0.00013 0.04714 D18 2.79859 0.00000 0.00000 0.00005 0.00005 2.79864 D19 3.06035 0.00000 0.00000 0.00016 0.00016 3.06052 D20 -0.47125 0.00000 0.00000 0.00008 0.00008 -0.47117 D21 -0.03415 0.00000 0.00000 0.00001 0.00001 -0.03413 D22 3.11819 0.00000 0.00000 -0.00001 -0.00001 3.11817 D23 -3.05277 0.00000 0.00000 -0.00008 -0.00008 -3.05284 D24 0.09957 0.00000 0.00000 -0.00010 -0.00010 0.09946 D25 -2.90569 0.00001 0.00000 -0.00018 -0.00018 -2.90587 D26 -1.03560 0.00002 0.00000 -0.00001 -0.00001 -1.03561 D27 0.37630 0.00000 0.00000 -0.00037 -0.00037 0.37593 D28 0.10926 0.00001 0.00000 -0.00009 -0.00009 0.10917 D29 1.97935 0.00002 0.00000 0.00008 0.00008 1.97944 D30 -2.89194 0.00000 0.00000 -0.00028 -0.00028 -2.89222 D31 0.02337 0.00000 0.00000 -0.00002 -0.00002 0.02336 D32 -3.12589 0.00000 0.00000 -0.00003 -0.00003 -3.12592 D33 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69726 0.00000 0.00000 -0.00005 -0.00005 0.69721 D36 2.87504 0.00000 0.00000 -0.00001 -0.00001 2.87503 D37 -1.78167 0.00000 0.00000 0.00018 0.00018 -1.78149 D38 -2.34469 0.00001 0.00000 0.00022 0.00022 -2.34446 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.272450D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1027 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0386 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5735 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5865 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0334 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.345 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7969 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4721 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2067 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6574 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9966 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1506 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3652 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4719 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3671 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8485 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2452 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4459 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4896 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7909 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.213 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1152 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9097 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9698 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1702 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0852 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6846 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2304 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.6934 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 160.3474 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.3453 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -27.0007 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9565 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6589 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9107 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7047 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4837 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3353 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5601 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2603 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4086 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.6959 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3392 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1002 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3031 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9502 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7278 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0821 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.3408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554039 -1.110270 -0.267919 2 6 0 1.492984 -1.396980 0.522865 3 6 0 0.516980 -0.375712 0.894014 4 6 0 0.721949 0.974694 0.377333 5 6 0 1.869083 1.210170 -0.493998 6 6 0 2.749372 0.226055 -0.791970 7 1 0 -0.805852 -1.738304 1.895180 8 1 0 3.286413 -1.871520 -0.537122 9 1 0 1.330812 -2.401751 0.911919 10 6 0 -0.624091 -0.718979 1.578668 11 6 0 -0.209516 1.956519 0.579957 12 1 0 1.992096 2.219597 -0.887489 13 1 0 3.613299 0.401455 -1.429317 14 1 0 -0.189247 2.892827 0.035515 15 16 0 -2.061465 -0.416177 -0.224942 16 8 0 -1.827085 1.008991 -0.372447 17 8 0 -1.783894 -1.496553 -1.113103 18 1 0 -0.951043 1.934965 1.371093 19 1 0 -1.211378 -0.000472 2.138384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457493 1.460590 0.000000 4 C 2.849558 2.498102 1.460332 0.000000 5 C 2.429963 2.823595 2.503953 1.459652 0.000000 6 C 1.448637 2.437528 2.861510 2.457270 1.353580 7 H 4.045032 2.698962 2.146828 3.463869 4.642945 8 H 1.090112 2.136621 3.457652 3.938736 3.392271 9 H 2.134531 1.089599 2.183455 3.472301 3.913094 10 C 3.696417 2.460978 1.374272 2.474582 3.772727 11 C 4.214419 3.761346 2.462871 1.368453 2.455807 12 H 3.433316 3.913801 3.476399 2.182391 1.090372 13 H 2.180869 3.397222 3.948297 3.457238 2.138021 14 H 4.862353 4.633557 3.452408 2.150896 2.710801 15 S 4.667600 3.762353 2.811063 3.169330 4.262230 16 O 4.867899 4.196801 3.002660 2.657240 3.703634 17 O 4.436351 3.663910 3.252510 3.822003 4.588450 18 H 4.923963 4.218366 2.778835 2.169926 3.457890 19 H 4.604379 3.445825 2.162518 2.791057 4.228986 6 7 8 9 10 6 C 0.000000 7 H 4.870225 0.000000 8 H 2.180179 4.762402 0.000000 9 H 3.438155 2.443829 2.491032 0.000000 10 C 4.230043 1.082701 4.593143 2.664193 0.000000 11 C 3.692115 3.967007 5.303138 4.634364 2.885755 12 H 2.134667 5.588983 4.305259 5.003201 4.643446 13 H 1.087817 5.929565 2.463591 4.306865 5.315902 14 H 4.053627 5.028511 5.925127 5.577743 3.951651 15 S 4.886526 2.796337 5.551151 4.091760 2.326101 16 O 4.661862 3.705763 5.871314 4.822352 2.870527 17 O 4.860145 3.172503 5.116675 3.823806 3.032391 18 H 4.614357 3.713307 6.007217 4.921870 2.682052 19 H 4.932122 1.801016 5.557813 3.705818 1.083716 11 12 13 14 15 11 C 0.000000 12 H 2.658892 0.000000 13 H 4.590133 2.495499 0.000000 14 H 1.083282 2.462404 4.776194 0.000000 15 S 3.115649 4.880331 5.858497 3.810846 0.000000 16 O 2.102716 4.039428 5.575290 2.529384 1.451825 17 O 4.155577 5.302713 5.729932 4.809249 1.425863 18 H 1.084538 3.720790 5.570203 1.811519 3.050939 19 H 2.694854 4.934254 6.013946 3.719944 2.545736 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 2.159817 4.317427 0.000000 19 H 2.775317 3.624666 2.098195 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 2.515779 -1.170838 -0.231329 2 6 0 1.428091 -1.401947 0.541266 3 6 0 0.489814 -0.335297 0.880700 4 6 0 0.762734 0.998502 0.352435 5 6 0 1.935780 1.173734 -0.498353 6 6 0 2.778614 0.149212 -0.766991 7 1 0 -0.909736 -1.627379 1.870981 8 1 0 3.219880 -1.966031 -0.476797 9 1 0 1.215280 -2.393890 0.938744 10 6 0 -0.678153 -0.620822 1.546248 11 6 0 -0.129448 2.021724 0.524749 12 1 0 2.109763 2.171946 -0.901109 13 1 0 3.661602 0.279481 -1.388848 14 1 0 -0.058281 2.949382 -0.030126 15 16 0 -2.065571 -0.279572 -0.289334 16 8 0 -1.767291 1.132304 -0.448810 17 8 0 -1.817360 -1.381920 -1.158993 18 1 0 -0.886572 2.041850 1.301009 19 1 0 -1.244858 0.129124 2.085570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575442 0.8106911 0.6888462 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18170 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01589 -0.98976 1 1 C 1S 0.01743 0.28009 -0.16951 0.37493 -0.15796 2 1PX -0.00947 -0.07612 0.03877 -0.01537 0.08769 3 1PY 0.00541 0.07244 -0.03904 0.06648 0.07890 4 1PZ 0.00375 0.03008 -0.01487 -0.00703 -0.07869 5 2 C 1S 0.03676 0.30289 -0.16249 0.15002 -0.36707 6 1PX -0.01453 0.00722 -0.01903 0.15422 0.04003 7 1PY 0.01569 0.10457 -0.04562 -0.00649 -0.01962 8 1PZ 0.00064 -0.03298 0.02465 -0.09604 -0.01962 9 3 C 1S 0.09717 0.38039 -0.12701 -0.27197 -0.30999 10 1PX -0.03424 0.03681 -0.04715 0.15042 0.04022 11 1PY 0.00677 0.03572 0.01148 -0.08260 0.18563 12 1PZ -0.00916 -0.04391 0.02572 -0.06012 -0.06057 13 4 C 1S 0.06813 0.38376 -0.10994 -0.27892 0.29205 14 1PX -0.02352 0.01059 -0.04871 0.16612 0.03748 15 1PY -0.01770 -0.05938 0.03626 -0.04585 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02352 0.30716 -0.15165 0.14486 0.38240 18 1PX -0.01036 -0.03227 -0.00477 0.13182 -0.03104 19 1PY -0.00766 -0.09031 0.05334 -0.10974 0.01347 20 1PZ 0.00673 0.04645 -0.01386 -0.05439 0.01745 21 6 C 1S 0.01503 0.27684 -0.16418 0.36625 0.17676 22 1PX -0.00850 -0.09257 0.04635 -0.03900 -0.04930 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00493 0.06166 -0.03274 0.03947 -0.00470 25 7 H 1S 0.03499 0.05693 -0.01695 -0.10551 -0.14019 26 8 H 1S 0.00365 0.08041 -0.05204 0.14334 -0.06410 27 9 H 1S 0.01326 0.09186 -0.05038 0.03754 -0.16769 28 10 C 1S 0.09879 0.18262 -0.02678 -0.30867 -0.30689 29 1PX -0.00116 0.08342 -0.03504 -0.07195 -0.09604 30 1PY 0.01570 0.03647 0.01513 -0.05436 0.02751 31 1PZ -0.04583 -0.04854 0.01274 0.04141 0.04129 32 11 C 1S 0.04404 0.20569 -0.00375 -0.33849 0.31397 33 1PX -0.00054 0.05320 -0.03967 -0.04412 0.08909 34 1PY -0.02947 -0.08542 0.00450 0.08565 -0.03167 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00663 0.09595 -0.04546 0.03480 0.17745 37 13 H 1S 0.00299 0.07870 -0.04979 0.13847 0.07088 38 14 H 1S 0.01078 0.06885 -0.00178 -0.11760 0.14625 39 15 S 1S 0.62512 -0.05891 0.05846 0.03920 -0.00588 40 1PX 0.12193 0.02343 0.01402 -0.03445 -0.01738 41 1PY 0.01079 0.16748 0.42109 0.08142 -0.00053 42 1PZ 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0.05065 0.14544 0.10890 -0.12684 4 1PZ 0.09580 -0.12551 -0.13063 -0.02702 0.00518 5 2 C 1S 0.28024 -0.19863 -0.29884 0.04893 -0.12707 6 1PX 0.16266 0.12118 0.01988 -0.15534 0.18491 7 1PY -0.05309 -0.07507 0.18804 0.06585 -0.06199 8 1PZ -0.08804 -0.06445 -0.06074 0.09162 -0.09877 9 3 C 1S -0.13620 -0.18337 0.20359 0.16176 -0.13091 10 1PX 0.14824 -0.22228 0.01399 0.04674 -0.09434 11 1PY 0.01980 -0.00035 0.30598 -0.09992 0.13132 12 1PZ -0.08518 0.12753 -0.08084 0.02864 0.05402 13 4 C 1S 0.10885 -0.19993 0.21733 -0.14599 0.16049 14 1PX -0.13707 -0.17438 -0.10159 -0.08216 0.11981 15 1PY 0.14115 0.14444 -0.25720 -0.06335 0.03448 16 1PZ 0.04171 0.06553 0.14590 0.06733 -0.08919 17 5 C 1S -0.30084 -0.17141 -0.28632 -0.07349 0.10649 18 1PX -0.13934 0.14441 -0.05282 0.15101 -0.18576 19 1PY 0.06894 -0.04312 -0.17302 -0.07632 0.08887 20 1PZ 0.07017 -0.08817 0.08590 -0.08112 0.10138 21 6 C 1S -0.26362 0.30223 0.10911 0.16766 -0.18837 22 1PX 0.03380 0.11957 0.06546 0.05360 -0.07109 23 1PY -0.20568 -0.15397 -0.22696 0.06315 -0.09173 24 1PZ 0.03404 -0.03769 0.02125 -0.05284 0.07415 25 7 H 1S -0.14840 0.15594 -0.17932 -0.06041 0.15028 26 8 H 1S 0.15054 0.18168 0.05573 -0.11076 0.16357 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02454 -0.06671 28 10 C 1S -0.33198 0.31793 -0.16510 -0.09024 0.23977 29 1PX -0.02961 -0.09549 0.07810 0.16666 -0.10622 30 1PY 0.00326 0.02336 0.14304 -0.01673 0.00499 31 1PZ 0.01046 0.05888 -0.08025 -0.02336 0.13809 32 11 C 1S 0.36730 0.27444 -0.15001 0.12067 -0.20915 33 1PX 0.01725 -0.09134 0.02573 -0.14435 0.10425 34 1PY -0.00270 0.05760 -0.17513 0.07425 -0.11821 35 1PZ -0.00293 0.05003 0.04925 0.02345 -0.07163 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04254 0.05752 37 13 H 1S -0.12724 0.19354 0.05820 0.12445 -0.15395 38 14 H 1S 0.16777 0.13579 -0.17390 0.08557 -0.13452 39 15 S 1S -0.04024 0.03295 -0.00688 -0.41641 -0.31005 40 1PX -0.01673 0.03054 0.00519 0.01562 0.02092 41 1PY 0.00275 -0.03435 0.01493 -0.00276 -0.00061 42 1PZ -0.05378 0.07895 -0.02595 -0.08776 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05732 -0.05194 -0.03159 0.41811 0.29715 49 1PX 0.03524 0.04911 -0.00433 0.07438 0.01830 50 1PY 0.03719 0.03397 -0.03250 0.25314 0.15711 51 1PZ 0.00898 0.05786 -0.01114 -0.02183 -0.04155 52 17 O 1S 0.06568 -0.01843 -0.00135 0.40038 0.31356 53 1PX -0.00669 0.00849 0.00029 0.03158 0.03581 54 1PY 0.00565 -0.00715 0.00761 -0.14192 -0.15208 55 1PZ -0.01139 0.02217 -0.01045 -0.13655 -0.11188 56 18 H 1S 0.15466 0.19282 -0.06938 0.12469 -0.16434 57 19 H 1S -0.13515 0.20958 -0.07439 -0.10493 0.18004 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54224 1 1 C 1S 0.03726 -0.02565 0.18476 -0.01430 -0.02109 2 1PX 0.25918 -0.12186 0.10277 -0.04040 0.13817 3 1PY -0.22775 -0.24830 -0.12714 0.01213 -0.11624 4 1PZ -0.11136 0.14843 -0.04244 -0.07611 -0.02683 5 2 C 1S 0.00621 0.07845 -0.18114 0.00659 -0.00801 6 1PX -0.11174 0.19917 0.05139 -0.07875 -0.04871 7 1PY -0.22488 -0.20046 0.18749 -0.05287 -0.05411 8 1PZ 0.12767 -0.07265 -0.10219 -0.08090 0.08923 9 3 C 1S 0.10236 -0.02697 0.20188 -0.05861 0.02351 10 1PX -0.15139 -0.08171 -0.16004 -0.10867 0.12596 11 1PY -0.05271 0.27298 -0.03030 -0.07563 0.08710 12 1PZ 0.09881 -0.01189 0.05993 -0.20839 -0.02671 13 4 C 1S 0.09190 -0.02704 -0.21227 0.01083 0.06881 14 1PX -0.11647 -0.17187 0.10946 -0.11268 0.09373 15 1PY 0.15451 -0.16602 -0.14001 -0.01972 -0.13590 16 1PZ 0.02315 0.17012 -0.05928 -0.21457 0.02853 17 5 C 1S 0.00556 0.08365 0.17286 -0.01086 0.01845 18 1PX -0.00726 0.23842 0.00775 -0.08594 -0.03999 19 1PY 0.27423 0.02789 0.20119 -0.05546 0.01569 20 1PZ -0.07676 -0.16295 -0.07574 -0.05894 0.05472 21 6 C 1S 0.03859 -0.03062 -0.19099 0.01700 -0.01863 22 1PX 0.30359 -0.01607 -0.14045 -0.04006 0.10128 23 1PY -0.00759 0.30611 -0.03167 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1D 0 -0.00267 -0.00281 0.00172 -0.01160 0.01558 44 1D+1 -0.00336 0.00290 -0.00068 -0.01495 0.01177 45 1D-1 -0.01246 0.01548 0.00858 0.01637 0.06066 46 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01038 47 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02734 48 16 O 1S -0.01548 -0.02771 0.00331 0.09497 0.27029 49 1PX -0.02271 0.07670 0.04007 0.45809 -0.05684 50 1PY -0.06264 -0.00541 0.04547 0.12518 0.48184 51 1PZ -0.09601 0.13695 0.01598 0.15930 -0.00973 52 17 O 1S -0.00678 0.05621 -0.05063 -0.08538 -0.25815 53 1PX 0.00313 0.04405 0.01648 0.29475 -0.30342 54 1PY 0.02290 -0.05169 0.05083 -0.00580 0.20709 55 1PZ -0.04025 0.00127 0.03786 0.26846 0.35898 56 18 H 1S -0.19353 0.16450 0.10398 -0.08809 0.09178 57 19 H 1S -0.18853 0.14151 -0.11890 -0.11845 0.02535 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02185 0.03191 0.05397 -0.04950 0.00716 2 1PX 0.17874 -0.23991 -0.09828 -0.12991 0.09947 3 1PY -0.04139 0.11250 0.13241 0.02544 0.34000 4 1PZ 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-0.01241 0.00822 44 1D+1 0.01744 -0.00050 0.03381 0.02080 -0.01474 45 1D-1 0.01016 0.00269 0.02948 0.00883 0.02580 46 1D+2 -0.04064 0.00252 -0.05449 -0.01552 0.00853 47 1D-2 0.00597 -0.00169 -0.00104 -0.00288 -0.00702 48 16 O 1S -0.08587 0.05089 0.05640 0.05398 0.03585 49 1PX -0.12506 0.02931 -0.23409 -0.11545 0.12697 50 1PY -0.12767 0.06861 0.09118 0.10269 0.05871 51 1PZ 0.40041 -0.05087 0.28480 0.05761 0.02352 52 17 O 1S 0.20928 -0.04079 0.06786 0.02778 -0.06067 53 1PX 0.03606 -0.02996 -0.24971 -0.14100 0.10625 54 1PY -0.37237 0.03593 -0.27024 -0.14055 0.12726 55 1PZ 0.02262 0.05636 0.17383 0.10472 0.08077 56 18 H 1S 0.12423 -0.11246 -0.01231 -0.27504 0.09293 57 19 H 1S 0.07324 0.09718 -0.20747 0.17898 0.18919 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 1 1 C 1S -0.00163 0.03049 0.00689 0.01486 0.00819 2 1PX 0.11070 0.28668 -0.07788 0.02800 0.05029 3 1PY -0.03932 -0.07546 -0.01381 0.31416 0.07641 4 1PZ 0.32502 -0.08940 -0.24447 -0.01793 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826680 Mulliken charges: 1 1 C -0.058300 2 C -0.243026 3 C 0.191573 4 C -0.141966 5 C -0.079266 6 C -0.209068 7 H 0.173586 8 H 0.142544 9 H 0.161780 10 C -0.529637 11 C -0.101446 12 H 0.143512 13 H 0.153601 14 H 0.147419 15 S 1.191506 16 O -0.645404 17 O -0.621855 18 H 0.151127 19 H 0.173320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084244 2 C -0.081245 3 C 0.191573 4 C -0.141966 5 C 0.064247 6 C -0.055467 10 C -0.182732 11 C 0.197100 15 S 1.191506 16 O -0.645404 17 O -0.621855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4329 Y= 1.3979 Z= 2.4951 Tot= 2.8926 N-N= 3.410601736781D+02 E-N=-6.107005129930D+02 KE=-3.438851211581D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166882 -0.910229 2 O -1.097430 -1.073257 3 O -1.081554 -0.901560 4 O -1.015891 -1.014812 5 O -0.989759 -1.004421 6 O -0.902930 -0.910539 7 O -0.846315 -0.860950 8 O -0.773026 -0.778207 9 O -0.746403 -0.663212 10 O -0.713354 -0.678550 11 O -0.632999 -0.623528 12 O -0.610599 -0.581176 13 O -0.591266 -0.608795 14 O -0.564099 -0.457020 15 O -0.542238 -0.411838 16 O -0.534583 -0.438500 17 O -0.527139 -0.524054 18 O -0.517160 -0.439450 19 O -0.510292 -0.510917 20 O -0.496218 -0.483940 21 O -0.478659 -0.444142 22 O -0.454122 -0.442657 23 O -0.439616 -0.332762 24 O -0.433483 -0.429616 25 O -0.424440 -0.287727 26 O -0.399852 -0.381542 27 O -0.378268 -0.372102 28 O -0.341875 -0.293088 29 O -0.310616 -0.335667 30 V -0.035454 -0.293181 31 V -0.008151 -0.172437 32 V 0.022666 -0.138726 33 V 0.031842 -0.272292 34 V 0.045123 -0.197363 35 V 0.093215 -0.224230 36 V 0.104187 -0.046713 37 V 0.140932 -0.216698 38 V 0.143118 -0.210922 39 V 0.158667 -0.229714 40 V 0.169290 -0.198195 41 V 0.181697 -0.213888 42 V 0.187319 -0.207640 43 V 0.193709 -0.211955 44 V 0.206820 -0.223410 45 V 0.208174 -0.236795 46 V 0.212832 -0.253358 47 V 0.214353 -0.248294 48 V 0.214709 -0.242270 49 V 0.223199 -0.221077 50 V 0.224983 -0.220815 51 V 0.226763 -0.233532 52 V 0.233138 -0.242241 53 V 0.284562 -0.064566 54 V 0.294000 -0.120916 55 V 0.300040 -0.096024 56 V 0.305193 -0.103159 57 V 0.335969 -0.038825 Total kinetic energy from orbitals=-3.438851211581D+01 1\1\GINC-CX1-103-4-3\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\20-Oct-2017\0\\ # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint\\Title Card Required\\0,1\C,2.5540386142,-1.1102701933 ,-0.2679191178\C,1.4929840627,-1.396979857,0.5228648995\C,0.5169796483 ,-0.3757122552,0.894013627\C,0.721948986,0.9746940693,0.3773332441\C,1 .8690826629,1.2101698434,-0.4939979817\C,2.7493722965,0.2260546411,-0. 7919700718\H,-0.80585177,-1.7383036305,1.8951797236\H,3.2864131077,-1. 8715204145,-0.537122419\H,1.330812483,-2.4017506643,0.9119186884\C,-0. 6240905169,-0.7189785959,1.5786678503\C,-0.2095161955,1.9565192198,0.5 799569295\H,1.9920959594,2.2195966551,-0.8874893517\H,3.6132991803,0.4 014546778,-1.4293165717\H,-0.1892470927,2.8928268906,0.0355149768\S,-2 .0614650845,-0.416177162,-0.2249424513\O,-1.827085398,1.0089911936,-0. 3724473098\O,-1.7838937954,-1.496553036,-1.1131026908\H,-0.9510433926, 1.9349646415,1.3710925138\H,-1.2113778954,-0.0004716836,2.1383841626\\ Version=ES64L-G09RevD.01\State=1-A\HF=-0.0054082\RMSD=4.778e-09\RMSF=4 .579e-06\Dipole=0.1663392,0.5452391,0.9849873\PG=C01 [X(C8H8O2S1)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 17:01:55 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=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,0,2.5540386142,-1.1102701933,-0.2679191178 C,0,1.4929840627,-1.396979857,0.5228648995 C,0,0.5169796483,-0.3757122552,0.894013627 C,0,0.721948986,0.9746940693,0.3773332441 C,0,1.8690826629,1.2101698434,-0.4939979817 C,0,2.7493722965,0.2260546411,-0.7919700718 H,0,-0.80585177,-1.7383036305,1.8951797236 H,0,3.2864131077,-1.8715204145,-0.537122419 H,0,1.330812483,-2.4017506643,0.9119186884 C,0,-0.6240905169,-0.7189785959,1.5786678503 C,0,-0.2095161955,1.9565192198,0.5799569295 H,0,1.9920959594,2.2195966551,-0.8874893517 H,0,3.6132991803,0.4014546778,-1.4293165717 H,0,-0.1892470927,2.8928268906,0.0355149768 S,0,-2.0614650845,-0.416177162,-0.2249424513 O,0,-1.827085398,1.0089911936,-0.3724473098 O,0,-1.7838937954,-1.496553036,-1.1131026908 H,0,-0.9510433926,1.9349646415,1.3710925138 H,0,-1.2113778954,-0.0004716836,2.1383841626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1027 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1598 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6621 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0386 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5735 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4495 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5865 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0792 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0334 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5027 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6831 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9643 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3497 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.345 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7969 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4721 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2067 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6574 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9966 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1506 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3652 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4719 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3671 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 113.8485 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8435 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2452 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4655 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4459 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0883 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4896 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7909 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.213 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1753 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1152 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9097 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9698 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1702 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0852 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6846 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2304 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 2.6934 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 160.3474 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 175.3453 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -27.0007 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9565 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6589 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9107 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7047 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4837 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.3353 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5601 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2603 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.4086 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.6959 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3392 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1002 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3031 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2575 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9502 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.7278 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -102.0821 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.3408 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 2.554039 -1.110270 -0.267919 2 6 0 1.492984 -1.396980 0.522865 3 6 0 0.516980 -0.375712 0.894014 4 6 0 0.721949 0.974694 0.377333 5 6 0 1.869083 1.210170 -0.493998 6 6 0 2.749372 0.226055 -0.791970 7 1 0 -0.805852 -1.738304 1.895180 8 1 0 3.286413 -1.871520 -0.537122 9 1 0 1.330812 -2.401751 0.911919 10 6 0 -0.624091 -0.718979 1.578668 11 6 0 -0.209516 1.956519 0.579957 12 1 0 1.992096 2.219597 -0.887489 13 1 0 3.613299 0.401455 -1.429317 14 1 0 -0.189247 2.892827 0.035515 15 16 0 -2.061465 -0.416177 -0.224942 16 8 0 -1.827085 1.008991 -0.372447 17 8 0 -1.783894 -1.496553 -1.113103 18 1 0 -0.951043 1.934965 1.371093 19 1 0 -1.211378 -0.000472 2.138384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457493 1.460590 0.000000 4 C 2.849558 2.498102 1.460332 0.000000 5 C 2.429963 2.823595 2.503953 1.459652 0.000000 6 C 1.448637 2.437528 2.861510 2.457270 1.353580 7 H 4.045032 2.698962 2.146828 3.463869 4.642945 8 H 1.090112 2.136621 3.457652 3.938736 3.392271 9 H 2.134531 1.089599 2.183455 3.472301 3.913094 10 C 3.696417 2.460978 1.374272 2.474582 3.772727 11 C 4.214419 3.761346 2.462871 1.368453 2.455807 12 H 3.433316 3.913801 3.476399 2.182391 1.090372 13 H 2.180869 3.397222 3.948297 3.457238 2.138021 14 H 4.862353 4.633557 3.452408 2.150896 2.710801 15 S 4.667600 3.762353 2.811063 3.169330 4.262230 16 O 4.867899 4.196801 3.002660 2.657240 3.703634 17 O 4.436351 3.663910 3.252510 3.822003 4.588450 18 H 4.923963 4.218366 2.778835 2.169926 3.457890 19 H 4.604379 3.445825 2.162518 2.791057 4.228986 6 7 8 9 10 6 C 0.000000 7 H 4.870225 0.000000 8 H 2.180179 4.762402 0.000000 9 H 3.438155 2.443829 2.491032 0.000000 10 C 4.230043 1.082701 4.593143 2.664193 0.000000 11 C 3.692115 3.967007 5.303138 4.634364 2.885755 12 H 2.134667 5.588983 4.305259 5.003201 4.643446 13 H 1.087817 5.929565 2.463591 4.306865 5.315902 14 H 4.053627 5.028511 5.925127 5.577743 3.951651 15 S 4.886526 2.796337 5.551151 4.091760 2.326101 16 O 4.661862 3.705763 5.871314 4.822352 2.870527 17 O 4.860145 3.172503 5.116675 3.823806 3.032391 18 H 4.614357 3.713307 6.007217 4.921870 2.682052 19 H 4.932122 1.801016 5.557813 3.705818 1.083716 11 12 13 14 15 11 C 0.000000 12 H 2.658892 0.000000 13 H 4.590133 2.495499 0.000000 14 H 1.083282 2.462404 4.776194 0.000000 15 S 3.115649 4.880331 5.858497 3.810846 0.000000 16 O 2.102716 4.039428 5.575290 2.529384 1.451825 17 O 4.155577 5.302713 5.729932 4.809249 1.425863 18 H 1.084538 3.720790 5.570203 1.811519 3.050939 19 H 2.694854 4.934254 6.013946 3.719944 2.545736 16 17 18 19 16 O 0.000000 17 O 2.613080 0.000000 18 H 2.159817 4.317427 0.000000 19 H 2.775317 3.624666 2.098195 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 2.515779 -1.170838 -0.231329 2 6 0 1.428091 -1.401947 0.541266 3 6 0 0.489814 -0.335297 0.880700 4 6 0 0.762734 0.998502 0.352435 5 6 0 1.935780 1.173734 -0.498353 6 6 0 2.778614 0.149212 -0.766991 7 1 0 -0.909736 -1.627379 1.870981 8 1 0 3.219880 -1.966031 -0.476797 9 1 0 1.215280 -2.393890 0.938744 10 6 0 -0.678153 -0.620822 1.546248 11 6 0 -0.129448 2.021724 0.524749 12 1 0 2.109763 2.171946 -0.901109 13 1 0 3.661602 0.279481 -1.388848 14 1 0 -0.058281 2.949382 -0.030126 15 16 0 -2.065571 -0.279572 -0.289334 16 8 0 -1.767291 1.132304 -0.448810 17 8 0 -1.817360 -1.381920 -1.158993 18 1 0 -0.886572 2.041850 1.301009 19 1 0 -1.244858 0.129124 2.085570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575442 0.8106911 0.6888462 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.754132705664 -2.212563324857 -0.437148373629 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 2.698700905967 -2.649296601838 1.022844053613 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 0.925613582868 -0.633619245443 1.664282088685 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 1.441359191055 1.886894560523 0.666005427149 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 3.658094586179 2.218035877961 -0.941750253391 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 5.250818689924 0.281969907404 -1.449403552192 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 -1.719151598728 -3.075301423155 3.535641297414 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 6.084691709304 -3.715259702295 -0.901015150514 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 2.296547168439 -4.523796156282 1.773968452930 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 -1.281523079446 -1.173182889813 2.921985838725 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 -0.244620991664 3.820503801138 0.991631046296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.986875086908 4.104383289569 -1.702849669399 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 6.919425548934 0.528142878034 -2.624543190775 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.110134568900 5.573523569271 -0.056929613367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903363893278 -0.528314600399 -0.546762507192 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.339695438810 2.139743552379 -0.848127872988 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.434312776920 -2.611450742130 -2.190179215401 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675378150332 3.858537094442 2.458551275093 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.352440720618 0.244009064349 3.941155769278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0601736781 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=1902639. 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) = -0.540824662937E-02 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08155 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18170 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01589 -0.98976 1 1 C 1S 0.01743 0.28009 -0.16951 0.37493 -0.15796 2 1PX -0.00947 -0.07612 0.03877 -0.01537 0.08769 3 1PY 0.00541 0.07244 -0.03904 0.06648 0.07890 4 1PZ 0.00375 0.03008 -0.01487 -0.00703 -0.07869 5 2 C 1S 0.03676 0.30289 -0.16249 0.15002 -0.36707 6 1PX -0.01453 0.00722 -0.01903 0.15422 0.04003 7 1PY 0.01569 0.10457 -0.04562 -0.00649 -0.01962 8 1PZ 0.00064 -0.03298 0.02465 -0.09604 -0.01962 9 3 C 1S 0.09717 0.38039 -0.12701 -0.27197 -0.30999 10 1PX -0.03424 0.03681 -0.04715 0.15042 0.04022 11 1PY 0.00677 0.03572 0.01148 -0.08260 0.18563 12 1PZ -0.00916 -0.04391 0.02572 -0.06012 -0.06057 13 4 C 1S 0.06813 0.38376 -0.10994 -0.27892 0.29205 14 1PX -0.02352 0.01059 -0.04871 0.16612 0.03748 15 1PY -0.01770 -0.05938 0.03626 -0.04585 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02352 0.30716 -0.15165 0.14486 0.38240 18 1PX -0.01036 -0.03227 -0.00477 0.13182 -0.03104 19 1PY -0.00766 -0.09031 0.05334 -0.10974 0.01347 20 1PZ 0.00673 0.04645 -0.01386 -0.05439 0.01745 21 6 C 1S 0.01503 0.27684 -0.16418 0.36625 0.17676 22 1PX -0.00850 -0.09257 0.04635 -0.03900 -0.04930 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00493 0.06166 -0.03274 0.03947 -0.00470 25 7 H 1S 0.03499 0.05693 -0.01695 -0.10551 -0.14019 26 8 H 1S 0.00365 0.08041 -0.05204 0.14334 -0.06410 27 9 H 1S 0.01326 0.09186 -0.05038 0.03754 -0.16769 28 10 C 1S 0.09879 0.18262 -0.02678 -0.30867 -0.30689 29 1PX -0.00116 0.08342 -0.03504 -0.07195 -0.09604 30 1PY 0.01570 0.03647 0.01513 -0.05436 0.02751 31 1PZ -0.04583 -0.04854 0.01274 0.04141 0.04129 32 11 C 1S 0.04404 0.20569 -0.00375 -0.33849 0.31397 33 1PX -0.00054 0.05320 -0.03967 -0.04412 0.08909 34 1PY -0.02947 -0.08542 0.00450 0.08565 -0.03167 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00663 0.09595 -0.04546 0.03480 0.17745 37 13 H 1S 0.00299 0.07870 -0.04979 0.13847 0.07088 38 14 H 1S 0.01078 0.06885 -0.00178 -0.11760 0.14625 39 15 S 1S 0.62512 -0.05891 0.05846 0.03920 -0.00588 40 1PX 0.12193 0.02343 0.01402 -0.03445 -0.01738 41 1PY 0.01079 0.16748 0.42109 0.08142 -0.00053 42 1PZ 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0.05065 0.14544 0.10890 -0.12684 4 1PZ 0.09580 -0.12551 -0.13063 -0.02702 0.00518 5 2 C 1S 0.28024 -0.19863 -0.29884 0.04893 -0.12707 6 1PX 0.16266 0.12118 0.01988 -0.15534 0.18491 7 1PY -0.05309 -0.07507 0.18804 0.06585 -0.06199 8 1PZ -0.08804 -0.06445 -0.06074 0.09162 -0.09877 9 3 C 1S -0.13620 -0.18337 0.20359 0.16176 -0.13091 10 1PX 0.14824 -0.22228 0.01399 0.04674 -0.09434 11 1PY 0.01980 -0.00035 0.30598 -0.09992 0.13132 12 1PZ -0.08518 0.12753 -0.08084 0.02864 0.05402 13 4 C 1S 0.10885 -0.19993 0.21733 -0.14599 0.16049 14 1PX -0.13707 -0.17438 -0.10159 -0.08216 0.11981 15 1PY 0.14115 0.14444 -0.25720 -0.06335 0.03448 16 1PZ 0.04171 0.06553 0.14590 0.06733 -0.08919 17 5 C 1S -0.30084 -0.17141 -0.28632 -0.07349 0.10649 18 1PX -0.13934 0.14441 -0.05282 0.15101 -0.18576 19 1PY 0.06894 -0.04312 -0.17302 -0.07632 0.08887 20 1PZ 0.07017 -0.08817 0.08590 -0.08112 0.10138 21 6 C 1S -0.26362 0.30223 0.10911 0.16766 -0.18837 22 1PX 0.03380 0.11957 0.06546 0.05360 -0.07109 23 1PY -0.20568 -0.15397 -0.22696 0.06315 -0.09173 24 1PZ 0.03404 -0.03769 0.02125 -0.05284 0.07415 25 7 H 1S -0.14840 0.15594 -0.17932 -0.06041 0.15028 26 8 H 1S 0.15054 0.18168 0.05573 -0.11076 0.16357 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02454 -0.06671 28 10 C 1S -0.33198 0.31793 -0.16510 -0.09024 0.23977 29 1PX -0.02961 -0.09549 0.07810 0.16666 -0.10622 30 1PY 0.00326 0.02336 0.14304 -0.01673 0.00499 31 1PZ 0.01046 0.05888 -0.08025 -0.02336 0.13809 32 11 C 1S 0.36730 0.27444 -0.15001 0.12067 -0.20915 33 1PX 0.01725 -0.09134 0.02573 -0.14435 0.10425 34 1PY -0.00270 0.05760 -0.17513 0.07425 -0.11821 35 1PZ -0.00293 0.05003 0.04925 0.02345 -0.07163 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04254 0.05752 37 13 H 1S -0.12724 0.19354 0.05820 0.12445 -0.15395 38 14 H 1S 0.16777 0.13579 -0.17390 0.08557 -0.13452 39 15 S 1S -0.04024 0.03295 -0.00688 -0.41641 -0.31005 40 1PX -0.01673 0.03054 0.00519 0.01562 0.02092 41 1PY 0.00275 -0.03435 0.01493 -0.00276 -0.00061 42 1PZ -0.05378 0.07895 -0.02595 -0.08776 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05732 -0.05194 -0.03159 0.41811 0.29715 49 1PX 0.03524 0.04911 -0.00433 0.07438 0.01830 50 1PY 0.03719 0.03397 -0.03250 0.25314 0.15711 51 1PZ 0.00898 0.05786 -0.01114 -0.02183 -0.04155 52 17 O 1S 0.06568 -0.01843 -0.00135 0.40038 0.31356 53 1PX -0.00669 0.00849 0.00029 0.03158 0.03581 54 1PY 0.00565 -0.00715 0.00761 -0.14192 -0.15208 55 1PZ -0.01139 0.02217 -0.01045 -0.13655 -0.11188 56 18 H 1S 0.15466 0.19282 -0.06938 0.12469 -0.16434 57 19 H 1S -0.13515 0.20958 -0.07439 -0.10493 0.18004 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54224 1 1 C 1S 0.03726 -0.02565 0.18476 -0.01430 -0.02109 2 1PX 0.25918 -0.12186 0.10277 -0.04040 0.13817 3 1PY -0.22775 -0.24830 -0.12714 0.01213 -0.11624 4 1PZ -0.11136 0.14843 -0.04244 -0.07611 -0.02683 5 2 C 1S 0.00621 0.07845 -0.18114 0.00659 -0.00801 6 1PX -0.11174 0.19917 0.05139 -0.07875 -0.04871 7 1PY -0.22488 -0.20046 0.18749 -0.05287 -0.05411 8 1PZ 0.12767 -0.07265 -0.10219 -0.08090 0.08923 9 3 C 1S 0.10236 -0.02697 0.20188 -0.05861 0.02351 10 1PX -0.15139 -0.08171 -0.16004 -0.10867 0.12596 11 1PY -0.05271 0.27298 -0.03030 -0.07563 0.08710 12 1PZ 0.09881 -0.01189 0.05993 -0.20839 -0.02671 13 4 C 1S 0.09190 -0.02704 -0.21227 0.01083 0.06881 14 1PX -0.11647 -0.17187 0.10946 -0.11268 0.09373 15 1PY 0.15451 -0.16602 -0.14001 -0.01972 -0.13590 16 1PZ 0.02315 0.17012 -0.05928 -0.21457 0.02853 17 5 C 1S 0.00556 0.08365 0.17286 -0.01086 0.01845 18 1PX -0.00726 0.23842 0.00775 -0.08594 -0.03999 19 1PY 0.27423 0.02789 0.20119 -0.05546 0.01569 20 1PZ -0.07676 -0.16295 -0.07574 -0.05894 0.05472 21 6 C 1S 0.03859 -0.03062 -0.19099 0.01700 -0.01863 22 1PX 0.30359 -0.01607 -0.14045 -0.04006 0.10128 23 1PY -0.00759 0.30611 -0.03167 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1D 0 -0.00267 -0.00281 0.00172 -0.01160 0.01558 44 1D+1 -0.00336 0.00290 -0.00068 -0.01495 0.01177 45 1D-1 -0.01246 0.01548 0.00858 0.01637 0.06066 46 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01038 47 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02734 48 16 O 1S -0.01548 -0.02771 0.00331 0.09497 0.27029 49 1PX -0.02271 0.07670 0.04007 0.45809 -0.05684 50 1PY -0.06264 -0.00541 0.04547 0.12518 0.48184 51 1PZ -0.09601 0.13695 0.01598 0.15930 -0.00973 52 17 O 1S -0.00678 0.05621 -0.05063 -0.08538 -0.25815 53 1PX 0.00313 0.04405 0.01648 0.29475 -0.30342 54 1PY 0.02290 -0.05169 0.05083 -0.00580 0.20709 55 1PZ -0.04025 0.00127 0.03786 0.26846 0.35898 56 18 H 1S -0.19353 0.16450 0.10398 -0.08809 0.09178 57 19 H 1S -0.18853 0.14151 -0.11890 -0.11845 0.02535 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02185 0.03191 0.05397 -0.04950 0.00716 2 1PX 0.17874 -0.23991 -0.09828 -0.12991 0.09947 3 1PY -0.04139 0.11250 0.13241 0.02544 0.34000 4 1PZ 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-0.01241 0.00822 44 1D+1 0.01744 -0.00050 0.03381 0.02080 -0.01474 45 1D-1 0.01016 0.00269 0.02948 0.00883 0.02580 46 1D+2 -0.04064 0.00252 -0.05449 -0.01552 0.00853 47 1D-2 0.00597 -0.00169 -0.00104 -0.00288 -0.00702 48 16 O 1S -0.08587 0.05089 0.05640 0.05398 0.03585 49 1PX -0.12506 0.02931 -0.23409 -0.11545 0.12697 50 1PY -0.12767 0.06861 0.09118 0.10269 0.05871 51 1PZ 0.40041 -0.05087 0.28480 0.05761 0.02352 52 17 O 1S 0.20928 -0.04079 0.06786 0.02778 -0.06067 53 1PX 0.03606 -0.02996 -0.24971 -0.14100 0.10625 54 1PY -0.37237 0.03593 -0.27024 -0.14055 0.12726 55 1PZ 0.02262 0.05636 0.17383 0.10472 0.08077 56 18 H 1S 0.12423 -0.11246 -0.01231 -0.27504 0.09293 57 19 H 1S 0.07324 0.09718 -0.20747 0.17898 0.18919 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43962 -0.43348 -0.42444 1 1 C 1S -0.00163 0.03049 0.00689 0.01486 0.00819 2 1PX 0.11070 0.28668 -0.07788 0.02800 0.05029 3 1PY -0.03932 -0.07546 -0.01381 0.31416 0.07641 4 1PZ 0.32502 -0.08940 -0.24447 -0.01793 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826680 Mulliken charges: 1 1 C -0.058300 2 C -0.243026 3 C 0.191573 4 C -0.141966 5 C -0.079266 6 C -0.209068 7 H 0.173586 8 H 0.142544 9 H 0.161780 10 C -0.529637 11 C -0.101446 12 H 0.143512 13 H 0.153601 14 H 0.147419 15 S 1.191506 16 O -0.645404 17 O -0.621855 18 H 0.151127 19 H 0.173320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084244 2 C -0.081245 3 C 0.191573 4 C -0.141966 5 C 0.064247 6 C -0.055467 10 C -0.182732 11 C 0.197100 15 S 1.191506 16 O -0.645404 17 O -0.621855 APT charges: 1 1 C 0.092194 2 C -0.377285 3 C 0.421819 4 C -0.389407 5 C 0.002333 6 C -0.388885 7 H 0.226152 8 H 0.172859 9 H 0.181020 10 C -0.820292 11 C 0.035557 12 H 0.161257 13 H 0.194629 14 H 0.187654 15 S 1.084201 16 O -0.518967 17 O -0.584880 18 H 0.133634 19 H 0.186397 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265053 2 C -0.196265 3 C 0.421819 4 C -0.389407 5 C 0.163590 6 C -0.194255 10 C -0.407742 11 C 0.356845 15 S 1.084201 16 O -0.518967 17 O -0.584880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4329 Y= 1.3979 Z= 2.4951 Tot= 2.8926 N-N= 3.410601736781D+02 E-N=-6.107005129982D+02 KE=-3.438851211563D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166882 -0.910229 2 O -1.097430 -1.073257 3 O -1.081554 -0.901560 4 O -1.015891 -1.014812 5 O -0.989759 -1.004421 6 O -0.902930 -0.910539 7 O -0.846315 -0.860950 8 O -0.773026 -0.778207 9 O -0.746403 -0.663212 10 O -0.713354 -0.678550 11 O -0.632999 -0.623528 12 O -0.610599 -0.581176 13 O -0.591266 -0.608795 14 O -0.564099 -0.457020 15 O -0.542238 -0.411838 16 O -0.534583 -0.438500 17 O -0.527139 -0.524054 18 O -0.517160 -0.439450 19 O -0.510292 -0.510917 20 O -0.496218 -0.483940 21 O -0.478659 -0.444142 22 O -0.454122 -0.442657 23 O -0.439616 -0.332762 24 O -0.433483 -0.429616 25 O -0.424440 -0.287727 26 O -0.399852 -0.381542 27 O -0.378268 -0.372102 28 O -0.341875 -0.293088 29 O -0.310616 -0.335667 30 V -0.035454 -0.293181 31 V -0.008151 -0.172437 32 V 0.022666 -0.138726 33 V 0.031842 -0.272292 34 V 0.045123 -0.197363 35 V 0.093215 -0.224230 36 V 0.104187 -0.046713 37 V 0.140932 -0.216698 38 V 0.143118 -0.210922 39 V 0.158667 -0.229714 40 V 0.169290 -0.198195 41 V 0.181697 -0.213888 42 V 0.187319 -0.207640 43 V 0.193709 -0.211955 44 V 0.206820 -0.223410 45 V 0.208174 -0.236795 46 V 0.212832 -0.253358 47 V 0.214353 -0.248294 48 V 0.214709 -0.242270 49 V 0.223199 -0.221077 50 V 0.224983 -0.220815 51 V 0.226763 -0.233532 52 V 0.233138 -0.242241 53 V 0.284562 -0.064566 54 V 0.294000 -0.120916 55 V 0.300040 -0.096024 56 V 0.305193 -0.103159 57 V 0.335969 -0.038825 Total kinetic energy from orbitals=-3.438851211563D+01 Exact polarizability: 132.262 -0.515 127.153 -18.901 -2.748 60.002 Approx polarizability: 99.478 -5.269 124.262 -19.024 1.585 50.917 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 --- -333.7607 -1.1694 -0.4355 -0.0130 1.0071 1.0683 Low frequencies --- 1.8313 63.4716 84.1223 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2543848 16.0748663 44.7042040 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 -- -333.7607 63.4716 84.1223 Red. masses -- 7.0679 7.4423 5.2910 Frc consts -- 0.4639 0.0177 0.0221 IR Inten -- 32.7058 1.6152 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1530 176.7529 224.0145 Red. masses -- 6.5563 8.9251 4.8685 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6441 1.3577 19.2495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.03 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6911 295.1822 304.6982 Red. masses -- 3.9087 14.1845 9.0953 Frc consts -- 0.1356 0.7282 0.4975 IR Inten -- 0.1979 60.1456 71.1264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7862 420.3135 434.7440 Red. masses -- 2.7518 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2798 2.7092 9.3374 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0547 490.1027 558.0284 Red. masses -- 2.8207 4.8935 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1205 0.6702 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.9661 711.0919 747.7735 Red. masses -- 1.1937 2.2567 1.1285 Frc consts -- 0.3475 0.6723 0.3718 IR Inten -- 23.6386 0.2152 5.8603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 0.06 0.02 0.11 0.10 0.02 0.10 0.35 0.08 0.59 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 19 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5931 821.9261 853.9907 Red. masses -- 1.2638 5.8127 2.9230 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.4963 3.1837 32.6909 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0616 898.2487 948.7365 Red. masses -- 2.8819 1.9723 1.5131 Frc consts -- 1.3572 0.9376 0.8024 IR Inten -- 59.5815 43.7344 4.0267 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 19 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9899 962.0421 985.2723 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9153 2.9345 2.9907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4417 1054.8052 1106.1973 Red. masses -- 1.3556 1.2914 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2613 6.1850 5.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2171 1185.7646 1194.5094 Red. masses -- 1.3588 13.4976 1.0618 Frc consts -- 1.0907 11.1816 0.8926 IR Inten -- 6.2913 185.4165 2.8596 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 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7792 1307.3507 1322.7528 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4062 25.6554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 7 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 19 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2606 1382.5812 1446.7187 Red. masses -- 1.8926 1.9371 6.5333 Frc consts -- 2.0602 2.1817 8.0566 IR Inten -- 5.7075 10.9828 22.7581 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2156 1650.1176 1661.8333 Red. masses -- 8.4137 9.6649 9.8386 Frc consts -- 12.3004 15.5052 16.0088 IR Inten -- 116.1902 76.2176 9.7577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5487 2708.0667 2717.1097 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7626 IR Inten -- 37.1794 39.7826 50.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2764 2747.3640 2756.1484 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8544 53.2023 80.6272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 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 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 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 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7788 2765.5222 2775.9141 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8366 4.7822 IR Inten -- 212.2533 203.0346 125.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 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 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 19 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.804282226.176252619.94779 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99935 -0.03329 Z 0.02943 0.03289 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65754 0.81069 0.68885 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.6 (Joules/Mol) 82.82950 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.03 165.68 254.31 322.31 (Kelvin) 349.18 424.70 438.39 501.82 604.74 625.50 644.65 705.15 802.88 1011.41 1023.10 1075.88 1169.14 1182.57 1228.70 1286.35 1292.38 1365.02 1379.77 1384.16 1417.59 1492.65 1517.63 1591.57 1679.36 1706.05 1718.63 1831.24 1880.98 1903.14 1955.67 1989.22 2081.50 2266.38 2374.15 2391.00 2497.06 3896.30 3909.31 3948.40 3952.84 3965.48 3973.58 3978.96 3993.92 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721466D-44 -44.141784 -101.640214 Total V=0 0.373760D+17 16.572593 38.159804 Vib (Bot) 0.934232D-58 -58.029545 -133.617966 Vib (Bot) 1 0.325212D+01 0.512166 1.179306 Vib (Bot) 2 0.244654D+01 0.388553 0.894676 Vib (Bot) 3 0.177661D+01 0.249593 0.574710 Vib (Bot) 4 0.113760D+01 0.055989 0.128920 Vib (Bot) 5 0.881498D+00 -0.054779 -0.126133 Vib (Bot) 6 0.806949D+00 -0.093154 -0.214495 Vib (Bot) 7 0.646005D+00 -0.189764 -0.436948 Vib (Bot) 8 0.622488D+00 -0.205869 -0.474031 Vib (Bot) 9 0.529392D+00 -0.276222 -0.636026 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873092 Vib (Bot) 11 0.399297D+00 -0.398704 -0.918049 Vib (Bot) 12 0.383341D+00 -0.416415 -0.958830 Vib (Bot) 13 0.338278D+00 -0.470726 -1.083886 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276345 Vib (V=0) 0.483984D+03 2.684831 6.182052 Vib (V=0) 1 0.379033D+01 0.578677 1.332453 Vib (V=0) 2 0.299711D+01 0.476703 1.097649 Vib (V=0) 3 0.234563D+01 0.370260 0.852555 Vib (V=0) 4 0.174263D+01 0.241205 0.555396 Vib (V=0) 5 0.151343D+01 0.179962 0.414378 Vib (V=0) 6 0.144930D+01 0.161158 0.371079 Vib (V=0) 7 0.131690D+01 0.119552 0.275279 Vib (V=0) 8 0.129843D+01 0.113419 0.261156 Vib (V=0) 9 0.122819D+01 0.089264 0.205539 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113987D+01 0.056857 0.130917 Vib (V=0) 12 0.113004D+01 0.053094 0.122253 Vib (V=0) 13 0.110368D+01 0.042844 0.098652 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902085D+06 5.955247 13.712464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001637 0.000002378 -0.000001725 2 6 -0.000002933 0.000001380 0.000001358 3 6 0.000006080 0.000006235 -0.000005764 4 6 0.000002973 -0.000013895 -0.000004999 5 6 -0.000002698 0.000000486 0.000001965 6 6 0.000001116 -0.000003192 0.000000622 7 1 0.000001578 0.000000107 0.000002192 8 1 0.000000106 -0.000000024 -0.000000005 9 1 -0.000000144 -0.000000101 -0.000000066 10 6 -0.000015674 -0.000000602 -0.000010035 11 6 -0.000006229 0.000007710 0.000002008 12 1 -0.000000317 -0.000000031 -0.000000354 13 1 -0.000000147 -0.000000129 -0.000000284 14 1 0.000001955 0.000001628 0.000001814 15 16 0.000007142 -0.000006989 0.000010846 16 8 0.000004418 0.000008907 0.000001535 17 8 0.000002924 -0.000002377 0.000001431 18 1 -0.000001930 -0.000002389 -0.000000215 19 1 0.000000143 0.000000898 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015674 RMS 0.000004578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046622 RMS 0.000009182 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 --- -0.03919 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03299 Eigenvalues --- 0.03446 0.06439 0.07425 0.08135 0.08681 Eigenvalues --- 0.09752 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11328 0.13953 0.14789 0.14969 0.16478 Eigenvalues --- 0.19682 0.24024 0.26148 0.26251 0.26429 Eigenvalues --- 0.26928 0.27280 0.27437 0.28033 0.28416 Eigenvalues --- 0.31179 0.40347 0.41840 0.44150 0.46892 Eigenvalues --- 0.49349 0.60776 0.64173 0.67697 0.70872 Eigenvalues --- 0.89947 Eigenvectors required to have negative eigenvalues: R16 D20 D27 D30 D18 1 -0.70895 -0.30528 0.29614 0.25691 -0.23904 R20 R18 A27 R7 D17 1 -0.17494 0.14849 -0.13243 0.12593 0.11691 Angle between quadratic step and forces= 82.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 -0.00001 0.00000 0.00001 0.00001 2.75963 R7 2.59700 0.00001 0.00000 0.00001 0.00001 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04601 0.00000 0.00000 0.00001 0.00001 2.04601 R14 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R15 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R16 3.97356 -0.00002 0.00000 0.00057 0.00057 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R19 2.69449 0.00000 0.00000 0.00002 0.00002 2.69451 R20 4.08146 0.00000 0.00000 0.00007 0.00007 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12208 -0.00001 0.00000 -0.00001 -0.00001 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00002 0.00000 0.00001 0.00001 2.11244 A12 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A20 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13291 0.00000 0.00000 0.00002 0.00002 2.13293 A23 1.70444 -0.00005 0.00000 -0.00016 -0.00016 1.70428 A24 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74796 0.00003 0.00000 0.00023 0.00023 1.74819 A26 1.97860 -0.00001 0.00000 0.00000 0.00000 1.97860 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 2.11826 -0.00003 0.00000 -0.00008 -0.00008 2.11817 A29 1.98703 -0.00002 0.00000 -0.00005 -0.00005 1.98698 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12842 0.00000 0.00000 -0.00002 -0.00002 3.12840 D3 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D4 -0.00778 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D6 -3.13269 0.00000 0.00000 0.00002 0.00002 -3.13267 D7 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D8 0.00372 0.00000 0.00000 0.00001 0.00001 0.00373 D9 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D10 3.02143 -0.00001 0.00000 0.00002 0.00002 3.02145 D11 -3.14002 0.00000 0.00000 0.00002 0.00002 -3.14000 D12 -0.12165 0.00000 0.00000 0.00004 0.00004 -0.12161 D13 0.02042 0.00000 0.00000 -0.00001 -0.00001 0.02041 D14 3.03836 0.00000 0.00000 0.00008 0.00008 3.03844 D15 -2.99646 0.00001 0.00000 -0.00003 -0.00003 -2.99649 D16 0.02147 0.00000 0.00000 0.00006 0.00006 0.02154 D17 0.04701 0.00000 0.00000 0.00015 0.00015 0.04716 D18 2.79859 0.00000 0.00000 0.00003 0.00003 2.79862 D19 3.06035 0.00000 0.00000 0.00017 0.00017 3.06052 D20 -0.47125 0.00000 0.00000 0.00006 0.00006 -0.47120 D21 -0.03415 0.00000 0.00000 0.00002 0.00002 -0.03413 D22 3.11819 0.00000 0.00000 -0.00001 -0.00001 3.11818 D23 -3.05277 0.00000 0.00000 -0.00007 -0.00007 -3.05284 D24 0.09957 0.00000 0.00000 -0.00010 -0.00010 0.09946 D25 -2.90569 0.00001 0.00000 -0.00019 -0.00019 -2.90588 D26 -1.03560 0.00002 0.00000 -0.00002 -0.00002 -1.03562 D27 0.37630 0.00000 0.00000 -0.00039 -0.00039 0.37590 D28 0.10926 0.00001 0.00000 -0.00010 -0.00010 0.10917 D29 1.97935 0.00002 0.00000 0.00008 0.00008 1.97943 D30 -2.89194 0.00000 0.00000 -0.00030 -0.00030 -2.89224 D31 0.02337 0.00000 0.00000 -0.00002 -0.00002 0.02336 D32 -3.12589 0.00000 0.00000 -0.00003 -0.00003 -3.12592 D33 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69726 0.00000 0.00000 0.00002 0.00002 0.69728 D36 2.87504 0.00000 0.00000 0.00005 0.00005 2.87509 D37 -1.78167 0.00000 0.00000 0.00012 0.00012 -1.78155 D38 -2.34469 0.00001 0.00000 0.00017 0.00017 -2.34451 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.859019D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1027 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6621 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0386 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5735 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4495 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5865 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0334 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5027 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6831 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.345 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7969 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4721 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2067 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6574 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9966 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1506 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3652 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4719 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3671 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8485 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2452 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4459 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4896 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7909 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.213 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1753 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1152 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9097 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9698 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1702 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0852 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6846 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2304 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.6934 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 160.3474 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.3453 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -27.0007 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9565 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6589 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9107 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7047 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4837 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3353 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5601 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2603 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4086 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.6959 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3392 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1002 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3031 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9502 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7278 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0821 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 20 17:01:58 2017.