Entering Link 1 = C:\G09W\l1.exe PID= 200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E3\E3 endo TS opt-frq-MO PM6.chk ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity int=grid=ultrafine pop=fu ll 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=-5/1,2,3; 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=1,7=6,13=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=20/3(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=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.55308 -1.11201 0.25969 C 1.48509 -1.39136 -0.52596 C 0.51274 -0.36394 -0.88712 C 0.73055 0.98022 -0.37184 C 1.87764 1.20913 0.49536 C 2.75694 0.21996 0.78662 H 3.28327 -1.87795 0.52113 H 1.31644 -2.39344 -0.91825 H 2.00716 2.21639 0.89206 H 3.6244 0.39114 1.41977 S -2.06419 -0.28876 0.30482 O -1.76003 1.13334 0.39131 O -1.80157 -1.3537 1.21341 C -0.20588 1.96912 -0.56739 H -0.17488 2.90361 -0.01881 H -0.90975 1.97203 -1.39384 C -0.63666 -0.69937 -1.56319 H -1.22859 0.01943 -2.11352 H -0.83922 -1.71875 -1.86043 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(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.46 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.375 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4561 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.6094 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3759 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4568 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4243 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.3866 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.5771 calculate D2E/DX2 analytically ! ! R18 R(12,14) 2.0082 calculate D2E/DX2 analytically ! ! R19 R(12,15) 2.4114 calculate D2E/DX2 analytically ! ! R20 R(12,16) 2.1478 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0841 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7993 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4798 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7201 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5545 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3685 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0768 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5497 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4435 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6199 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2793 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 90.8533 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 120.76 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 124.6463 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 120.5186 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 121.6284 calculate D2E/DX2 analytically ! ! A16 A(4,5,9) 117.0978 calculate D2E/DX2 analytically ! ! A17 A(6,5,9) 121.2695 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 120.1508 calculate D2E/DX2 analytically ! ! A19 A(1,6,10) 117.991 calculate D2E/DX2 analytically ! ! A20 A(5,6,10) 121.8569 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 130.8062 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 95.1366 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 82.6042 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 105.0921 calculate D2E/DX2 analytically ! ! A25 A(13,11,18) 128.9208 calculate D2E/DX2 analytically ! ! A26 A(4,12,11) 97.1598 calculate D2E/DX2 analytically ! ! A27 A(4,12,15) 50.647 calculate D2E/DX2 analytically ! ! A28 A(4,12,16) 53.2716 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 122.649 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 147.5415 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 114.4871 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 46.5074 calculate D2E/DX2 analytically ! ! A33 A(4,14,15) 121.8835 calculate D2E/DX2 analytically ! ! A34 A(4,14,16) 123.4646 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 113.6707 calculate D2E/DX2 analytically ! ! A36 A(3,17,11) 94.1969 calculate D2E/DX2 analytically ! ! A37 A(3,17,18) 123.0594 calculate D2E/DX2 analytically ! ! A38 A(3,17,19) 121.4578 calculate D2E/DX2 analytically ! ! A39 A(11,17,19) 105.3898 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 112.5967 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8868 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2906 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4329 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3897 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1524 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4467 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.8444 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2453 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0212 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -172.9535 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8086 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.2167 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.581 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -132.3976 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -173.9891 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,5) 171.306 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,12) 40.4893 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,14) -1.1021 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,11) 109.6222 calculate D2E/DX2 analytically ! ! D20 D(2,3,17,18) -160.6189 calculate D2E/DX2 analytically ! ! D21 D(2,3,17,19) -1.2841 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,11) -63.0617 calculate D2E/DX2 analytically ! ! D23 D(4,3,17,18) 26.6972 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,19) -173.9679 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 2.3641 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -178.3849 calculate D2E/DX2 analytically ! ! D27 D(12,4,5,6) 115.4632 calculate D2E/DX2 analytically ! ! D28 D(12,4,5,9) -65.2857 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,6) 174.7912 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,9) -5.9578 calculate D2E/DX2 analytically ! ! D31 D(3,4,12,11) 15.6477 calculate D2E/DX2 analytically ! ! D32 D(3,4,12,15) -159.7478 calculate D2E/DX2 analytically ! ! D33 D(3,4,12,16) -99.6606 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,11) -110.2432 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,15) 74.3613 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,16) 134.4485 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 166.3622 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) -25.6942 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -5.8757 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) 162.0678 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -1.504 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 178.9128 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 179.276 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -0.3072 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,4) 81.2109 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,14) 100.894 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 87.8529 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) 133.9764 calculate D2E/DX2 analytically ! ! D49 D(17,11,12,4) -33.8121 calculate D2E/DX2 analytically ! ! D50 D(17,11,12,14) -14.129 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,15) -27.1702 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,16) 18.9534 calculate D2E/DX2 analytically ! ! D53 D(18,11,12,4) -55.249 calculate D2E/DX2 analytically ! ! D54 D(18,11,12,14) -35.566 calculate D2E/DX2 analytically ! ! D55 D(18,11,12,15) -48.6071 calculate D2E/DX2 analytically ! ! D56 D(18,11,12,16) -2.4835 calculate D2E/DX2 analytically ! ! D57 D(12,11,17,3) 63.1658 calculate D2E/DX2 analytically ! ! D58 D(12,11,17,19) -172.5754 calculate D2E/DX2 analytically ! ! D59 D(13,11,17,3) -71.5684 calculate D2E/DX2 analytically ! ! D60 D(13,11,17,19) 52.6904 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. 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 2.553083 -1.112008 0.259694 2 6 0 1.485094 -1.391361 -0.525959 3 6 0 0.512741 -0.363944 -0.887120 4 6 0 0.730551 0.980221 -0.371839 5 6 0 1.877637 1.209127 0.495363 6 6 0 2.756938 0.219960 0.786623 7 1 0 3.283274 -1.877949 0.521125 8 1 0 1.316437 -2.393436 -0.918253 9 1 0 2.007156 2.216394 0.892063 10 1 0 3.624402 0.391144 1.419770 11 16 0 -2.064194 -0.288755 0.304818 12 8 0 -1.760028 1.133339 0.391305 13 8 0 -1.801567 -1.353697 1.213407 14 6 0 -0.205878 1.969119 -0.567385 15 1 0 -0.174879 2.903611 -0.018809 16 1 0 -0.909750 1.972033 -1.393843 17 6 0 -0.636663 -0.699370 -1.563193 18 1 0 -1.228589 0.019431 -2.113515 19 1 0 -0.839218 -1.718749 -1.860428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354950 0.000000 3 C 2.457189 1.459963 0.000000 4 C 2.845677 2.493489 1.455931 0.000000 5 C 2.428875 2.821299 2.499751 1.456106 0.000000 6 C 1.446841 2.436558 2.859857 2.454847 1.355158 7 H 1.090042 2.136961 3.457053 3.934834 3.392126 8 H 2.135160 1.089263 2.183056 3.467476 3.910462 9 H 3.431645 3.911423 3.472307 2.180663 1.090290 10 H 2.180130 3.397032 3.946433 3.454164 2.138881 11 S 4.690312 3.808330 2.840240 3.143050 4.221136 12 O 4.864343 4.212636 3.006943 2.609371 3.639942 13 O 4.464410 3.718730 3.278391 3.791016 4.540947 14 C 4.217733 3.762171 2.462078 1.375884 2.459280 15 H 4.862565 4.632440 3.450174 2.154962 2.710806 16 H 4.923079 4.219114 2.781553 2.172273 3.452630 17 C 3.696981 2.461008 1.375033 2.471765 3.768517 18 H 4.605792 3.445975 2.164082 2.791914 4.227323 19 H 4.046079 2.700077 2.147235 3.458975 4.637188 6 7 8 9 10 6 C 0.000000 7 H 2.179161 0.000000 8 H 3.436784 2.491181 0.000000 9 H 2.135191 4.304616 5.000487 0.000000 10 H 1.087508 2.464288 4.306616 2.495095 0.000000 11 S 4.871780 5.582808 4.165843 4.816276 5.836566 12 O 4.625313 5.875339 4.859807 3.951638 5.531788 13 O 4.841333 5.158459 3.917522 5.230218 5.703349 14 C 3.697455 5.306502 4.633836 2.662452 4.594544 15 H 4.055398 5.925679 5.575996 2.462363 4.776666 16 H 4.611810 6.005907 4.923354 3.713949 5.565444 17 C 4.228869 4.593401 2.664659 4.638937 5.314505 18 H 4.933096 5.558623 3.705096 4.932564 6.014465 19 H 4.868040 4.763620 2.447396 5.582419 5.927500 11 12 13 14 15 11 S 0.000000 12 O 1.456828 0.000000 13 O 1.424292 2.619719 0.000000 14 C 3.051569 2.008232 4.093721 0.000000 15 H 3.723633 2.411380 4.721138 1.084053 0.000000 16 H 3.054399 2.147821 4.318978 1.085577 1.816202 17 C 2.386612 2.905311 3.081339 2.880632 3.947130 18 H 2.577120 2.792372 3.644474 2.690305 3.717068 19 H 2.869449 3.748680 3.241580 3.958971 5.019872 16 17 18 19 16 H 0.000000 17 C 2.690660 0.000000 18 H 2.105289 1.081622 0.000000 19 H 3.720826 1.080977 1.799148 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 -2.553083 -1.112008 -0.259694 2 6 0 -1.485094 -1.391361 0.525959 3 6 0 -0.512741 -0.363944 0.887120 4 6 0 -0.730551 0.980221 0.371839 5 6 0 -1.877637 1.209127 -0.495363 6 6 0 -2.756938 0.219960 -0.786623 7 1 0 -3.283274 -1.877949 -0.521125 8 1 0 -1.316437 -2.393436 0.918253 9 1 0 -2.007156 2.216394 -0.892063 10 1 0 -3.624402 0.391144 -1.419770 11 16 0 2.064194 -0.288755 -0.304818 12 8 0 1.760028 1.133339 -0.391305 13 8 0 1.801567 -1.353697 -1.213407 14 6 0 0.205878 1.969119 0.567385 15 1 0 0.174879 2.903611 0.018809 16 1 0 0.909750 1.972033 1.393843 17 6 0 0.636663 -0.699370 1.563193 18 1 0 1.228589 0.019431 2.113515 19 1 0 0.839218 -1.718749 1.860428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6558652 0.8085479 0.6940957 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.824627890727 -2.101390677703 -0.490750581302 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 -2.806421154487 -2.629291291236 0.993918424178 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 -0.968940328932 -0.687754490654 1.676413804057 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 -1.380541641956 1.852349226382 0.702673832578 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 -3.548220043726 2.284918821923 -0.936100449313 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 -5.209858074986 0.415664050355 -1.486502082777 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 -6.204488868944 -3.548809436429 -0.984783573948 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 -2.487705566366 -4.522938597815 1.735246647752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.792975530706 4.188377588447 -1.685754806229 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 H10 Shell 10 S 6 bf 28 - 28 -6.849127473277 0.739154887371 -2.682976514635 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 S11 Shell 11 SPD 6 bf 29 - 37 3.900761079735 -0.545667749713 -0.576022583322 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 O12 Shell 12 SP 6 bf 38 - 41 3.325970573067 2.141700431020 -0.739459327377 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 O13 Shell 13 SP 6 bf 42 - 45 3.404468025355 -2.558116489629 -2.293006960675 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 C14 Shell 14 SP 6 bf 46 - 49 0.389052663836 3.721095664341 1.072202218959 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 H15 Shell 15 S 6 bf 50 - 50 0.330472998934 5.487029616238 0.035543815885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.719177976304 3.726602359817 2.633981499291 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 C17 Shell 17 SP 6 bf 52 - 55 1.203118463087 -1.321617713759 2.954006619896 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 H18 Shell 18 S 6 bf 56 - 56 2.321696459786 0.036719348478 3.993964484797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.585891988485 -3.247964839726 3.515699367004 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 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2489745462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.517019437507E-02 A.U. after 22 cycles Convg = 0.9193D-08 -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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=832473. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.25D-01 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.69D-02 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.44D-02 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.46D-03 LinEq1: Iter= 4 NonCon= 57 RMS=8.86D-05 Max=7.64D-04 LinEq1: Iter= 5 NonCon= 56 RMS=3.00D-05 Max=2.97D-04 LinEq1: Iter= 6 NonCon= 30 RMS=9.81D-06 Max=1.07D-04 LinEq1: Iter= 7 NonCon= 11 RMS=2.34D-06 Max=2.22D-05 LinEq1: Iter= 8 NonCon= 0 RMS=5.41D-07 Max=5.32D-06 Linear equations converged to 1.000D-06 1.000D-05 after 8 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.16842 -1.09733 -1.08356 -1.01362 -0.98710 Alpha occ. eigenvalues -- -0.90073 -0.84477 -0.77170 -0.74996 -0.71332 Alpha occ. eigenvalues -- -0.63138 -0.60909 -0.58906 -0.56791 -0.54546 Alpha occ. eigenvalues -- -0.53540 -0.52493 -0.51715 -0.50996 -0.49476 Alpha occ. eigenvalues -- -0.47791 -0.45367 -0.44375 -0.43210 -0.42690 Alpha occ. eigenvalues -- -0.39717 -0.37474 -0.34264 -0.30816 Alpha virt. eigenvalues -- -0.03094 -0.01327 0.01994 0.03278 0.04582 Alpha virt. eigenvalues -- 0.09455 0.10287 0.14393 0.14568 0.16250 Alpha virt. eigenvalues -- 0.17212 0.18379 0.18833 0.19524 0.20803 Alpha virt. eigenvalues -- 0.20957 0.21196 0.21572 0.21667 0.22519 Alpha virt. eigenvalues -- 0.22763 0.22912 0.23632 0.27972 0.28946 Alpha virt. eigenvalues -- 0.29506 0.30114 0.33122 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.09733 -1.08356 -1.01362 -0.98710 1 1 C 1S 0.01512 0.24504 -0.21694 0.37683 -0.14679 2 1PX 0.00848 0.06986 -0.05346 0.01933 -0.08362 3 1PY 0.00452 0.06160 -0.04960 0.06451 0.08470 4 1PZ 0.00339 0.02818 -0.02108 -0.00509 -0.07968 5 2 C 1S 0.03195 0.26834 -0.21401 0.15680 -0.36437 6 1PX 0.01338 0.00048 0.01702 -0.15084 -0.04580 7 1PY 0.01364 0.09519 -0.06514 0.00060 -0.01900 8 1PZ 0.00070 -0.02742 0.02979 -0.09695 -0.02334 9 3 C 1S 0.08719 0.35167 -0.19419 -0.26326 -0.32148 10 1PX 0.03134 -0.02585 0.05305 -0.15019 -0.03573 11 1PY 0.00687 0.03965 0.00196 -0.08172 0.18361 12 1PZ -0.00892 -0.03979 0.03396 -0.06021 -0.05966 13 4 C 1S 0.06370 0.36000 -0.17720 -0.28558 0.27735 14 1PX 0.02292 -0.00177 0.05353 -0.16790 -0.03417 15 1PY -0.01691 -0.05209 0.04582 -0.04361 0.19446 16 1PZ 0.00375 -0.00492 0.01581 -0.08436 -0.09124 17 5 C 1S 0.02139 0.27588 -0.20541 0.13651 0.38575 18 1PX 0.00963 0.02962 0.00180 -0.13604 0.02610 19 1PY -0.00729 -0.08080 0.06907 -0.10405 0.01020 20 1PZ 0.00619 0.04328 -0.02180 -0.05799 0.01533 21 6 C 1S 0.01318 0.24279 -0.21147 0.36219 0.18736 22 1PX 0.00761 0.08199 -0.06160 0.03538 0.05471 23 1PY -0.00056 -0.00563 0.00953 -0.05221 0.13140 24 1PZ 0.00446 0.05608 -0.04438 0.03954 -0.00210 25 7 H 1S 0.00310 0.06978 -0.06552 0.14422 -0.05965 26 8 H 1S 0.01135 0.08117 -0.06578 0.04100 -0.16714 27 9 H 1S 0.00608 0.08672 -0.06227 0.03111 0.17899 28 10 H 1S 0.00256 0.06845 -0.06311 0.13697 0.07549 29 11 S 1S 0.62330 -0.03379 0.07518 0.04064 -0.00914 30 1PX -0.12337 -0.02695 -0.01067 0.03362 0.01484 31 1PY 0.00598 0.23590 0.37764 0.08331 -0.00080 32 1PZ -0.18658 0.12006 0.09353 -0.04527 -0.04373 33 1D 0 -0.02120 -0.01750 -0.03467 -0.01153 -0.00020 34 1D+1 0.01233 -0.00959 -0.00731 0.00394 0.00417 35 1D-1 0.05775 -0.03566 -0.04177 -0.00522 0.00749 36 1D+2 -0.07928 -0.00008 -0.02809 -0.01948 -0.00372 37 1D-2 -0.00283 -0.02040 -0.03125 -0.00470 -0.00163 38 12 O 1S 0.38378 0.28886 0.56152 0.14837 0.03071 39 1PX 0.02297 -0.01065 0.04433 0.06650 -0.02854 40 1PY -0.22923 -0.06867 -0.17194 -0.06763 0.02039 41 1PZ -0.00487 0.03833 0.02510 -0.03756 0.00574 42 13 O 1S 0.49259 -0.34944 -0.41091 -0.03103 0.05648 43 1PX 0.03361 -0.03255 -0.02841 0.00773 0.00812 44 1PY 0.22222 -0.08119 -0.06833 0.00883 0.01233 45 1PZ 0.16072 -0.07619 -0.08813 -0.01316 -0.00124 46 14 C 1S 0.04228 0.20681 -0.03593 -0.35202 0.30531 47 1PX 0.00149 -0.04522 0.05365 0.05013 -0.08565 48 1PY -0.02997 -0.08230 0.01481 0.08255 -0.02198 49 1PZ -0.00299 -0.01244 0.00072 -0.01364 -0.04163 50 15 H 1S 0.01015 0.06982 -0.01242 -0.12424 0.14488 51 16 H 1S 0.02465 0.08623 0.00391 -0.15629 0.09358 52 17 C 1S 0.08665 0.17375 -0.05935 -0.29690 -0.31435 53 1PX 0.00189 -0.07314 0.04908 0.06660 0.09909 54 1PY 0.01597 0.04125 0.00483 -0.05837 0.02112 55 1PZ -0.04111 -0.04686 0.02183 0.04055 0.04477 56 18 H 1S 0.04072 0.07280 -0.00601 -0.13594 -0.09915 57 19 H 1S 0.03026 0.05306 -0.02611 -0.10030 -0.14238 6 7 8 9 10 O O O O O Eigenvalues -- -0.90073 -0.84477 -0.77170 -0.74996 -0.71332 1 1 C 1S 0.31235 0.26274 0.11620 0.12869 0.20423 2 1PX 0.07329 -0.16518 -0.13391 0.00421 -0.05527 3 1PY -0.14433 0.06506 0.14201 -0.11489 -0.13152 4 1PZ 0.09186 -0.13022 -0.12862 0.03470 0.00368 5 2 C 1S 0.27633 -0.20290 -0.30094 -0.01286 -0.13379 6 1PX -0.16769 -0.11267 -0.02569 -0.14255 -0.19682 7 1PY -0.04905 -0.06669 0.18169 -0.07805 -0.05615 8 1PZ -0.09288 -0.06094 -0.06655 -0.07888 -0.11047 9 3 C 1S -0.14616 -0.17182 0.18512 -0.17158 -0.14157 10 1PX -0.14105 0.22426 0.00147 0.04939 0.10325 11 1PY 0.02174 -0.01602 0.31388 0.05847 0.13639 12 1PZ -0.08238 0.13444 -0.07987 -0.01429 0.04987 13 4 C 1S 0.09177 -0.21186 0.22970 0.11253 0.17434 14 1PX 0.14447 0.17353 0.08889 -0.06669 -0.11982 15 1PY 0.13877 0.12838 -0.25063 0.10101 0.04395 16 1PZ 0.04554 0.06965 0.14101 -0.06663 -0.09790 17 5 C 1S -0.30365 -0.16295 -0.28234 0.08425 0.10833 18 1PX 0.13229 -0.15383 0.05582 0.12902 0.20112 19 1PY 0.06003 -0.04004 -0.16889 0.08346 0.08392 20 1PZ 0.06787 -0.09596 0.09074 0.06478 0.11243 21 6 C 1S -0.24865 0.31442 0.09695 -0.15625 -0.20070 22 1PX -0.04501 -0.12351 -0.07242 0.04397 0.06912 23 1PY -0.20772 -0.13976 -0.22925 -0.04130 -0.10398 24 1PZ 0.03071 -0.04270 0.02107 0.04174 0.07852 25 7 H 1S 0.15664 0.17397 0.06514 0.09962 0.17265 26 8 H 1S 0.11525 -0.07598 -0.25258 0.00696 -0.07163 27 9 H 1S -0.12696 -0.06183 -0.24662 0.06117 0.05743 28 10 H 1S -0.11950 0.19982 0.05019 -0.10999 -0.16331 29 11 S 1S -0.04425 0.02352 0.03594 0.43797 -0.27922 30 1PX 0.01207 -0.03070 -0.00437 0.01961 -0.01998 31 1PY -0.00164 -0.03914 0.01767 0.00679 0.00068 32 1PZ -0.04683 0.07325 -0.01373 0.08404 -0.00124 33 1D 0 -0.00002 0.00736 -0.00234 -0.00017 0.00076 34 1D+1 0.00447 -0.00503 0.00025 -0.00465 -0.00096 35 1D-1 0.00896 0.00405 -0.00160 -0.01378 -0.00259 36 1D+2 -0.00178 0.01072 0.00053 0.00592 -0.00608 37 1D-2 -0.00218 0.00085 -0.00235 -0.00050 0.00132 38 12 O 1S 0.05797 -0.04031 -0.07689 -0.43582 0.25936 39 1PX -0.04775 -0.05511 0.01489 0.08258 -0.00977 40 1PY 0.04900 0.04113 -0.06362 -0.27126 0.13147 41 1PZ 0.01824 0.06296 -0.01178 0.00710 -0.03991 42 13 O 1S 0.06831 -0.00878 -0.04330 -0.41957 0.28028 43 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26 8 H 1S 0.83917 27 9 H 1S 0.85869 28 10 H 1S 0.84686 29 11 S 1S 1.87891 30 1PX 0.83477 31 1PY 0.77606 32 1PZ 0.85157 33 1D 0 0.06899 34 1D+1 0.01769 35 1D-1 0.13649 36 1D+2 0.17745 37 1D-2 0.07569 38 12 O 1S 1.88458 39 1PX 1.61471 40 1PY 1.42626 41 1PZ 1.70786 42 13 O 1S 1.87435 43 1PX 1.64051 44 1PY 1.48031 45 1PZ 1.61478 46 14 C 1S 1.13783 47 1PX 0.91949 48 1PY 1.02163 49 1PZ 0.99228 50 15 H 1S 0.85410 51 16 H 1S 0.85304 52 17 C 1S 1.12709 53 1PX 1.09750 54 1PY 1.16739 55 1PZ 1.14582 56 18 H 1S 0.82952 57 19 H 1S 0.82784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056848 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246282 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801626 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170359 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216405 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.858689 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839169 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858686 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846862 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.817630 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633407 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.609962 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.071228 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854103 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853038 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.537798 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829524 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.827837 Mulliken atomic charges: 1 1 C -0.056848 2 C -0.246282 3 C 0.198374 4 C -0.170359 5 C -0.070547 6 C -0.216405 7 H 0.141311 8 H 0.160831 9 H 0.141314 10 H 0.153138 11 S 1.182370 12 O -0.633407 13 O -0.609962 14 C -0.071228 15 H 0.145897 16 H 0.146962 17 C -0.537798 18 H 0.170476 19 H 0.172163 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084463 2 C -0.085451 3 C 0.198374 4 C -0.170359 5 C 0.070767 6 C -0.063266 11 S 1.182370 12 O -0.633407 13 O -0.609962 14 C 0.221631 17 C -0.195159 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.056848 2 C -0.246282 3 C 0.198374 4 C -0.170359 5 C -0.070547 6 C -0.216405 7 H 0.141311 8 H 0.160831 9 H 0.141314 10 H 0.153138 11 S 1.182370 12 O -0.633407 13 O -0.609962 14 C -0.071228 15 H 0.145897 16 H 0.146962 17 C -0.537798 18 H 0.170476 19 H 0.172163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084463 2 C -0.085451 3 C 0.198374 4 C -0.170359 5 C 0.070767 6 C -0.063266 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 1.182370 12 O -0.633407 13 O -0.609962 14 C 0.221631 15 H 0.000000 16 H 0.000000 17 C -0.195159 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0484 Y= 1.5122 Z= 2.3063 Tot= 2.7583 N-N= 3.412489745462D+02 E-N=-6.110841781448D+02 KE=-3.439885219575D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168425 -0.906961 2 O -1.097329 -1.043140 3 O -1.083559 -0.934497 4 O -1.013615 -1.014445 5 O -0.987098 -1.004211 6 O -0.900734 -0.909893 7 O -0.844770 -0.861786 8 O -0.771698 -0.777131 9 O -0.749963 -0.654275 10 O -0.713317 -0.689234 11 O -0.631378 -0.622753 12 O -0.609088 -0.580543 13 O -0.589057 -0.605757 14 O -0.567912 -0.458031 15 O -0.545457 -0.406975 16 O -0.535398 -0.431436 17 O -0.524934 -0.526114 18 O -0.517146 -0.450286 19 O -0.509959 -0.512924 20 O -0.494759 -0.485147 21 O -0.477909 -0.439385 22 O -0.453669 -0.432054 23 O -0.443751 -0.347673 24 O -0.432098 -0.415350 25 O -0.426896 -0.306170 26 O -0.397168 -0.381647 27 O -0.374739 -0.370268 28 O -0.342645 -0.290256 29 O -0.308162 -0.341086 30 V -0.030943 -0.295921 31 V -0.013273 -0.162661 32 V 0.019940 -0.128287 33 V 0.032776 -0.274602 34 V 0.045821 -0.209144 35 V 0.094554 -0.197302 36 V 0.102865 -0.075200 37 V 0.143929 -0.215854 38 V 0.145676 -0.210173 39 V 0.162503 -0.227857 40 V 0.172120 -0.198288 41 V 0.183795 -0.223699 42 V 0.188330 -0.202728 43 V 0.195239 -0.213102 44 V 0.208032 -0.226630 45 V 0.209571 -0.232981 46 V 0.211960 -0.258955 47 V 0.215716 -0.240645 48 V 0.216671 -0.243244 49 V 0.225188 -0.220725 50 V 0.227626 -0.215619 51 V 0.229118 -0.234187 52 V 0.236322 -0.245451 53 V 0.279717 -0.063151 54 V 0.289455 -0.120863 55 V 0.295058 -0.097853 56 V 0.301142 -0.102450 57 V 0.331216 -0.038847 Total kinetic energy from orbitals=-3.439885219575D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.728 4.416 122.856 18.018 2.040 54.011 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 0.000005462 -0.000002239 0.000008298 2 6 -0.000020873 0.000008545 0.000001399 3 6 0.000013571 -0.000001213 0.000004700 4 6 0.000045907 -0.000082266 -0.000026446 5 6 -0.000019463 0.000027466 0.000003485 6 6 0.000013753 -0.000013230 0.000000784 7 1 -0.000006931 0.000006814 -0.000008270 8 1 0.000012275 -0.000008438 -0.000000612 9 1 0.000011512 -0.000000154 0.000008606 10 1 -0.000009193 0.000000025 -0.000000909 11 16 0.003267820 -0.001031743 -0.004277998 12 8 0.000804381 0.000524360 -0.000490429 13 8 0.000000157 0.000014310 -0.000013850 14 6 -0.000789734 -0.000441165 0.000514068 15 1 -0.000028226 0.000015258 -0.000014448 16 1 -0.000026255 0.000020474 0.000001826 17 6 -0.003271325 0.001013207 0.004289312 18 1 0.000006425 -0.000028549 0.000008158 19 1 -0.000009262 -0.000021464 -0.000007674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004289312 RMS 0.001046571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003803163 RMS 0.000415664 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02383 0.00165 0.00546 0.00728 0.00791 Eigenvalues --- 0.01045 0.01084 0.01326 0.01562 0.01629 Eigenvalues --- 0.01712 0.01893 0.02000 0.02240 0.02250 Eigenvalues --- 0.02582 0.02754 0.02894 0.03167 0.03278 Eigenvalues --- 0.04286 0.05337 0.06299 0.07472 0.09180 Eigenvalues --- 0.10119 0.10413 0.10961 0.11056 0.11158 Eigenvalues --- 0.11480 0.14835 0.15325 0.19954 0.22418 Eigenvalues --- 0.23073 0.25713 0.26210 0.26974 0.27508 Eigenvalues --- 0.28051 0.29975 0.35011 0.39130 0.40501 Eigenvalues --- 0.43493 0.51273 0.51949 0.58718 0.63403 Eigenvalues --- 0.70324 Eigenvectors required to have negative eigenvalues: R16 R18 R19 R9 D38 1 -0.51208 -0.47573 -0.30222 -0.27783 -0.25092 D23 D20 D40 R20 R17 1 0.22515 0.20136 -0.19730 -0.13069 -0.12965 RFO step: Lambda0=4.507270216D-04 Lambda=-9.16375002D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.02517660 RMS(Int)= 0.00055942 Iteration 2 RMS(Cart)= 0.00039081 RMS(Int)= 0.00027280 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00027280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56048 0.00003 0.00000 -0.00173 -0.00169 2.55879 R2 2.73413 0.00002 0.00000 0.00338 0.00343 2.73757 R3 2.05988 -0.00001 0.00000 0.00014 0.00014 2.06002 R4 2.75893 0.00000 0.00000 0.00120 0.00119 2.76012 R5 2.05841 0.00001 0.00000 0.00058 0.00058 2.05898 R6 2.75131 -0.00028 0.00000 0.00784 0.00801 2.75932 R7 2.59844 0.00011 0.00000 -0.00145 -0.00123 2.59720 R8 2.75164 -0.00002 0.00000 0.00658 0.00655 2.75819 R9 4.93100 -0.00088 0.00000 0.07764 0.07782 5.00882 R10 2.60004 0.00023 0.00000 -0.01429 -0.01448 2.58556 R11 2.56088 0.00000 0.00000 -0.00297 -0.00296 2.55792 R12 2.06035 0.00000 0.00000 0.00012 0.00012 2.06047 R13 2.05509 -0.00001 0.00000 0.00058 0.00058 2.05567 R14 2.75301 0.00018 0.00000 -0.00975 -0.00995 2.74306 R15 2.69152 -0.00002 0.00000 0.00286 0.00286 2.69439 R16 4.51004 -0.00380 0.00000 -0.11341 -0.11359 4.39645 R17 4.87005 -0.00113 0.00000 -0.06115 -0.06105 4.80900 R18 3.79501 -0.00056 0.00000 0.16070 0.16044 3.95544 R19 4.55685 0.00007 0.00000 0.18327 0.18311 4.73996 R20 4.05879 -0.00027 0.00000 0.02424 0.02444 4.08324 R21 2.04856 0.00002 0.00000 -0.00194 -0.00204 2.04653 R22 2.05144 0.00012 0.00000 -0.00218 -0.00201 2.04943 R23 2.04397 0.00027 0.00000 0.00399 0.00402 2.04798 R24 2.04275 0.00002 0.00000 0.00289 0.00289 2.04564 A1 2.10835 0.00001 0.00000 0.00031 0.00035 2.10870 A2 2.12022 -0.00001 0.00000 0.00074 0.00072 2.12095 A3 2.05460 0.00000 0.00000 -0.00105 -0.00107 2.05353 A4 2.12153 -0.00001 0.00000 0.00068 0.00067 2.12219 A5 2.11828 -0.00001 0.00000 0.00001 0.00002 2.11830 A6 2.04338 0.00002 0.00000 -0.00069 -0.00068 2.04270 A7 2.05163 -0.00007 0.00000 0.00037 0.00030 2.05193 A8 2.10214 0.00007 0.00000 0.00054 0.00061 2.10274 A9 2.12267 0.00000 0.00000 -0.00119 -0.00118 2.12149 A10 2.06436 0.00018 0.00000 -0.00325 -0.00315 2.06121 A11 1.58569 -0.00047 0.00000 -0.03424 -0.03421 1.55148 A12 2.10766 -0.00026 0.00000 0.00381 0.00356 2.11122 A13 2.17549 0.00016 0.00000 0.01415 0.01395 2.18944 A14 2.10345 0.00006 0.00000 0.00018 0.00033 2.10378 A15 2.12282 -0.00009 0.00000 0.00069 0.00063 2.12344 A16 2.04374 0.00006 0.00000 -0.00224 -0.00221 2.04153 A17 2.11655 0.00003 0.00000 0.00157 0.00160 2.11815 A18 2.09703 -0.00003 0.00000 0.00126 0.00128 2.09830 A19 2.05933 0.00002 0.00000 -0.00177 -0.00178 2.05755 A20 2.12680 0.00001 0.00000 0.00051 0.00050 2.12730 A21 2.28300 0.00005 0.00000 -0.00535 -0.00555 2.27745 A22 1.66045 0.00031 0.00000 0.01638 0.01625 1.67670 A23 1.44172 0.00004 0.00000 0.00733 0.00743 1.44914 A24 1.83420 -0.00015 0.00000 0.00269 0.00274 1.83694 A25 2.25009 0.00007 0.00000 0.01064 0.01060 2.26069 A26 1.69576 -0.00033 0.00000 -0.01087 -0.01093 1.68483 A27 0.88396 0.00013 0.00000 -0.02594 -0.02552 0.85844 A28 0.92977 0.00025 0.00000 -0.01483 -0.01511 0.91465 A29 2.14063 -0.00022 0.00000 -0.02018 -0.02078 2.11985 A30 2.57508 -0.00022 0.00000 -0.03884 -0.03870 2.53639 A31 1.99818 -0.00026 0.00000 -0.00988 -0.01002 1.98816 A32 0.81171 0.00004 0.00000 -0.02784 -0.02820 0.78351 A33 2.12727 -0.00007 0.00000 0.00646 0.00628 2.13355 A34 2.15486 0.00005 0.00000 0.00996 0.00879 2.16366 A35 1.98393 0.00000 0.00000 -0.00421 -0.00509 1.97884 A36 1.64405 0.00008 0.00000 0.02037 0.02055 1.66459 A37 2.14779 -0.00023 0.00000 -0.00451 -0.00468 2.14311 A38 2.11984 -0.00010 0.00000 -0.00167 -0.00156 2.11827 A39 1.83940 -0.00032 0.00000 -0.02009 -0.02032 1.81908 A40 1.96518 0.00002 0.00000 -0.00165 -0.00189 1.96329 D1 0.01548 0.00005 0.00000 -0.00031 -0.00033 0.01515 D2 -3.12921 0.00002 0.00000 0.00106 0.00100 -3.12821 D3 -3.13169 0.00002 0.00000 -0.00037 -0.00036 -3.13205 D4 0.00680 -0.00001 0.00000 0.00099 0.00097 0.00777 D5 -0.00266 0.00001 0.00000 -0.00029 -0.00026 -0.00292 D6 3.13194 -0.00005 0.00000 -0.00088 -0.00085 3.13108 D7 -3.13888 0.00003 0.00000 -0.00023 -0.00024 -3.13911 D8 -0.00428 -0.00003 0.00000 -0.00082 -0.00083 -0.00511 D9 0.00037 -0.00002 0.00000 -0.00029 -0.00032 0.00005 D10 -3.01861 -0.00001 0.00000 0.00229 0.00216 -3.01645 D11 -3.13825 0.00001 0.00000 -0.00160 -0.00159 -3.13985 D12 0.12595 0.00002 0.00000 0.00098 0.00089 0.12684 D13 -0.02759 -0.00006 0.00000 0.00151 0.00157 -0.02602 D14 -2.31077 -0.00001 0.00000 0.01039 0.01003 -2.30075 D15 -3.03668 0.00011 0.00000 -0.00483 -0.00494 -3.04162 D16 2.98985 -0.00007 0.00000 -0.00097 -0.00080 2.98905 D17 0.70667 -0.00002 0.00000 0.00791 0.00765 0.71432 D18 -0.01924 0.00010 0.00000 -0.00731 -0.00731 -0.02655 D19 1.91327 -0.00051 0.00000 -0.03194 -0.03214 1.88113 D20 -2.80333 0.00093 0.00000 0.00647 0.00638 -2.79695 D21 -0.02241 -0.00014 0.00000 -0.02096 -0.02102 -0.04343 D22 -1.10063 -0.00049 0.00000 -0.02937 -0.02967 -1.13030 D23 0.46595 0.00095 0.00000 0.00904 0.00885 0.47480 D24 -3.03631 -0.00012 0.00000 -0.01839 -0.01855 -3.05486 D25 0.04126 0.00012 0.00000 -0.00217 -0.00223 0.03903 D26 -3.11340 0.00014 0.00000 -0.00055 -0.00058 -3.11398 D27 2.01521 -0.00026 0.00000 -0.04427 -0.04440 1.97082 D28 -1.13945 -0.00024 0.00000 -0.04266 -0.04275 -1.18220 D29 3.05068 -0.00008 0.00000 0.00444 0.00451 3.05519 D30 -0.10398 -0.00006 0.00000 0.00606 0.00616 -0.09783 D31 0.27310 -0.00025 0.00000 -0.02384 -0.02402 0.24909 D32 -2.78812 0.00000 0.00000 -0.00298 -0.00259 -2.79071 D33 -1.73941 -0.00012 0.00000 -0.02282 -0.02320 -1.76260 D34 -1.92411 -0.00017 0.00000 0.00269 0.00258 -1.92153 D35 1.29785 0.00009 0.00000 0.02355 0.02401 1.32186 D36 2.34657 -0.00004 0.00000 0.00371 0.00340 2.34997 D37 2.90357 -0.00018 0.00000 -0.00947 -0.00911 2.89446 D38 -0.44845 -0.00029 0.00000 0.06426 0.06463 -0.38382 D39 -0.10255 -0.00002 0.00000 -0.01569 -0.01552 -0.11807 D40 2.82862 -0.00013 0.00000 0.05803 0.05821 2.88683 D41 -0.02625 -0.00009 0.00000 0.00150 0.00151 -0.02474 D42 3.12262 -0.00002 0.00000 0.00211 0.00214 3.12475 D43 3.12896 -0.00011 0.00000 -0.00016 -0.00018 3.12878 D44 -0.00536 -0.00005 0.00000 0.00046 0.00045 -0.00491 D45 1.41740 -0.00015 0.00000 0.02276 0.02286 1.44026 D46 1.76093 0.00001 0.00000 0.01522 0.01598 1.77691 D47 1.53332 0.00019 0.00000 0.04334 0.04253 1.57585 D48 2.33833 0.00002 0.00000 0.00291 0.00280 2.34113 D49 -0.59013 -0.00028 0.00000 0.00535 0.00564 -0.58449 D50 -0.24660 -0.00012 0.00000 -0.00219 -0.00125 -0.24784 D51 -0.47421 0.00006 0.00000 0.02592 0.02531 -0.44890 D52 0.33080 -0.00011 0.00000 -0.01450 -0.01442 0.31638 D53 -0.96428 -0.00035 0.00000 0.00241 0.00260 -0.96168 D54 -0.62074 -0.00018 0.00000 -0.00513 -0.00429 -0.62503 D55 -0.84835 -0.00001 0.00000 0.02298 0.02227 -0.82608 D56 -0.04335 -0.00017 0.00000 -0.01744 -0.01746 -0.06081 D57 1.10245 0.00026 0.00000 0.00868 0.00855 1.11100 D58 -3.01201 0.00010 0.00000 0.00914 0.00890 -3.00311 D59 -1.24910 0.00012 0.00000 0.00587 0.00582 -1.24328 D60 0.91962 -0.00005 0.00000 0.00633 0.00617 0.92579 Item Value Threshold Converged? Maximum Force 0.003803 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.102689 0.001800 NO RMS Displacement 0.025233 0.001200 NO Predicted change in Energy=-2.714263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543651 -1.111642 0.269608 2 6 0 1.471242 -1.388130 -0.509463 3 6 0 0.506740 -0.355157 -0.878293 4 6 0 0.738382 0.996075 -0.375686 5 6 0 1.894797 1.220105 0.486208 6 6 0 2.762888 0.224971 0.783427 7 1 0 3.267555 -1.881605 0.536947 8 1 0 1.290984 -2.392838 -0.890547 9 1 0 2.035365 2.229982 0.872558 10 1 0 3.634346 0.391568 1.412827 11 16 0 -2.057513 -0.334581 0.272644 12 8 0 -1.795378 1.087687 0.397036 13 8 0 -1.785884 -1.408037 1.170886 14 6 0 -0.179249 1.990144 -0.580151 15 1 0 -0.146527 2.927103 -0.038047 16 1 0 -0.923003 1.975291 -1.369313 17 6 0 -0.648586 -0.686276 -1.545002 18 1 0 -1.230512 0.036159 -2.105318 19 1 0 -0.852750 -1.705708 -1.846499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354053 0.000000 3 C 2.457428 1.460593 0.000000 4 C 2.849188 2.497882 1.460171 0.000000 5 C 2.430015 2.823765 2.504000 1.459570 0.000000 6 C 1.448658 2.437624 2.861480 2.456984 1.353594 7 H 1.090115 2.136641 3.457608 3.938358 3.392293 8 H 2.134619 1.089567 2.183423 3.472058 3.913235 9 H 3.433417 3.913943 3.476366 2.182385 1.090356 10 H 2.180873 3.397285 3.948259 3.456995 2.138020 11 S 4.666320 3.764806 2.810779 3.163543 4.252459 12 O 4.866257 4.197882 3.001335 2.650553 3.693626 13 O 4.432270 3.665083 3.250203 3.813602 4.574202 14 C 4.213947 3.760565 2.461687 1.368220 2.455961 15 H 4.862424 4.632563 3.450507 2.150797 2.712136 16 H 4.922693 4.217149 2.777814 2.169414 3.457349 17 C 3.696501 2.461423 1.374379 2.474123 3.772121 18 H 4.604566 3.445987 2.162583 2.790987 4.229101 19 H 4.045536 2.699899 2.147004 3.463326 4.642297 6 7 8 9 10 6 C 0.000000 7 H 2.180161 0.000000 8 H 3.438258 2.491171 0.000000 9 H 2.134785 4.305354 5.003310 0.000000 10 H 1.087813 2.463538 4.306948 2.495675 0.000000 11 S 4.879576 5.551531 4.099008 4.867087 5.850177 12 O 4.655251 5.871078 4.826754 4.025612 5.567613 13 O 4.848522 5.115016 3.832290 5.284518 5.716293 14 C 3.692066 5.302717 4.633407 2.659399 4.590306 15 H 4.054754 5.925390 5.576286 2.464920 4.777967 16 H 4.613427 6.005852 4.920519 3.720591 5.569373 17 C 4.229670 4.593417 2.665069 4.642494 5.315449 18 H 4.932317 5.558057 3.705893 4.934224 6.014192 19 H 4.869997 4.763263 2.445728 5.587856 5.929233 11 12 13 14 15 11 S 0.000000 12 O 1.451562 0.000000 13 O 1.425808 2.612962 0.000000 14 C 3.107971 2.093131 4.146691 0.000000 15 H 3.793017 2.508278 4.789828 1.082977 0.000000 16 H 3.052645 2.160756 4.317879 1.084513 1.811389 17 C 2.326500 2.869423 3.031572 2.883477 3.947085 18 H 2.544815 2.772465 3.623211 2.692461 3.715668 19 H 2.796822 3.704734 3.172374 3.964412 5.023164 16 17 18 19 16 H 0.000000 17 C 2.681438 0.000000 18 H 2.096782 1.083746 0.000000 19 H 3.712464 1.082508 1.801053 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 -2.519930 -1.162423 -0.231442 2 6 0 -1.434763 -1.399181 0.543035 3 6 0 -0.490683 -0.337673 0.882512 4 6 0 -0.757221 0.997728 0.355480 5 6 0 -1.925908 1.178515 -0.499993 6 6 0 -2.773836 0.158419 -0.769509 7 1 0 -3.228545 -1.953617 -0.476858 8 1 0 -1.228495 -2.391792 0.942204 9 1 0 -2.092661 2.177077 -0.904893 10 1 0 -3.654315 0.292832 -1.394030 11 16 0 2.062276 -0.282513 -0.292152 12 8 0 1.766957 1.130750 -0.442180 13 8 0 1.807145 -1.379495 -1.166490 14 6 0 0.139443 2.016020 0.531829 15 1 0 0.080791 2.941010 -0.028341 16 1 0 0.890223 2.033603 1.314254 17 6 0 0.677629 -0.629419 1.544969 18 1 0 1.247948 0.116926 2.085536 19 1 0 0.907433 -1.637796 1.864641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577026 0.8119441 0.6906550 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1850400244 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.540338885895E-02 A.U. after 16 cycles Convg = 0.4357D-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 0.000091486 0.000154681 0.000095355 2 6 -0.000165452 0.000087579 -0.000097136 3 6 0.000483598 0.000147210 0.000199505 4 6 0.000825821 -0.000918392 0.000109591 5 6 -0.000196219 0.000039937 -0.000203659 6 6 0.000066838 -0.000235524 0.000009399 7 1 -0.000005122 0.000002363 -0.000000500 8 1 -0.000000362 0.000000401 0.000007854 9 1 0.000010098 -0.000001159 -0.000017922 10 1 -0.000008661 -0.000004471 0.000001041 11 16 0.000016898 -0.000847704 -0.000377190 12 8 0.000233317 0.000880530 -0.000026005 13 8 -0.000010896 -0.000068733 0.000075036 14 6 -0.001241887 0.000407937 0.000444465 15 1 0.000300418 0.000359068 -0.000148824 16 1 0.000010691 0.000037134 -0.000161179 17 6 -0.000544750 0.000046381 0.000269523 18 1 0.000055951 -0.000040265 -0.000074152 19 1 0.000078232 -0.000046972 -0.000105202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241887 RMS 0.000333487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000946949 RMS 0.000142342 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02297 0.00163 0.00543 0.00730 0.00769 Eigenvalues --- 0.01044 0.01084 0.01326 0.01569 0.01631 Eigenvalues --- 0.01711 0.01894 0.02000 0.02240 0.02248 Eigenvalues --- 0.02589 0.02756 0.02896 0.03184 0.03283 Eigenvalues --- 0.04282 0.05339 0.06295 0.07464 0.09174 Eigenvalues --- 0.10114 0.10411 0.10961 0.11056 0.11157 Eigenvalues --- 0.11476 0.14835 0.15325 0.19939 0.22411 Eigenvalues --- 0.23069 0.25715 0.26210 0.26975 0.27508 Eigenvalues --- 0.28051 0.29993 0.35029 0.39128 0.40508 Eigenvalues --- 0.43490 0.51273 0.51971 0.58715 0.63403 Eigenvalues --- 0.70324 Eigenvectors required to have negative eigenvalues: R16 R18 R19 R9 D38 1 0.53194 0.46111 0.29504 0.27452 0.24858 D23 D20 D40 R17 R20 1 -0.22908 -0.20357 0.19413 0.13949 0.13028 RFO step: Lambda0=1.440725809D-05 Lambda=-2.29439279D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450314 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 0.00005 0.00000 -0.00003 -0.00003 2.55876 R2 2.73757 -0.00020 0.00000 -0.00001 -0.00001 2.73756 R3 2.06002 -0.00001 0.00000 -0.00001 -0.00001 2.06001 R4 2.76012 -0.00014 0.00000 -0.00003 -0.00003 2.76009 R5 2.05898 0.00000 0.00000 0.00005 0.00005 2.05903 R6 2.75932 -0.00014 0.00000 0.00027 0.00027 2.75959 R7 2.59720 0.00029 0.00000 -0.00014 -0.00014 2.59706 R8 2.75819 -0.00016 0.00000 0.00010 0.00009 2.75828 R9 5.00882 0.00009 0.00000 0.01073 0.01073 5.01955 R10 2.58556 0.00095 0.00000 0.00045 0.00045 2.58601 R11 2.55792 0.00012 0.00000 -0.00001 -0.00001 2.55792 R12 2.06047 -0.00001 0.00000 0.00003 0.00003 2.06050 R13 2.05567 -0.00001 0.00000 0.00001 0.00001 2.05568 R14 2.74306 0.00088 0.00000 0.00055 0.00055 2.74360 R15 2.69439 0.00010 0.00000 0.00011 0.00011 2.69450 R16 4.39645 -0.00024 0.00000 -0.00003 -0.00003 4.39641 R17 4.80900 0.00000 0.00000 0.00165 0.00165 4.81065 R18 3.95544 -0.00030 0.00000 0.01618 0.01619 3.97163 R19 4.73996 0.00025 0.00000 0.03472 0.03470 4.77466 R20 4.08324 0.00000 0.00000 0.00007 0.00008 4.08332 R21 2.04653 0.00009 0.00000 0.00054 0.00055 2.04708 R22 2.04943 0.00006 0.00000 0.00004 0.00004 2.04948 R23 2.04798 -0.00002 0.00000 -0.00003 -0.00003 2.04795 R24 2.04564 0.00006 0.00000 0.00038 0.00038 2.04602 A1 2.10870 -0.00004 0.00000 -0.00006 -0.00006 2.10864 A2 2.12095 0.00002 0.00000 0.00001 0.00001 2.12095 A3 2.05353 0.00002 0.00000 0.00005 0.00005 2.05358 A4 2.12219 0.00002 0.00000 0.00009 0.00009 2.12228 A5 2.11830 -0.00001 0.00000 -0.00013 -0.00013 2.11817 A6 2.04270 -0.00001 0.00000 0.00003 0.00004 2.04273 A7 2.05193 0.00006 0.00000 0.00012 0.00012 2.05205 A8 2.10274 -0.00011 0.00000 -0.00034 -0.00033 2.10241 A9 2.12149 0.00006 0.00000 0.00038 0.00037 2.12187 A10 2.06121 -0.00006 0.00000 -0.00027 -0.00027 2.06094 A11 1.55148 0.00007 0.00000 -0.00268 -0.00268 1.54880 A12 2.11122 0.00006 0.00000 0.00093 0.00092 2.11214 A13 2.18944 0.00006 0.00000 0.00287 0.00288 2.19231 A14 2.10378 0.00000 0.00000 -0.00041 -0.00041 2.10337 A15 2.12344 0.00006 0.00000 0.00027 0.00026 2.12370 A16 2.04153 -0.00003 0.00000 -0.00010 -0.00010 2.04143 A17 2.11815 -0.00003 0.00000 -0.00016 -0.00016 2.11800 A18 2.09830 -0.00004 0.00000 -0.00002 -0.00002 2.09828 A19 2.05755 0.00002 0.00000 0.00002 0.00002 2.05757 A20 2.12730 0.00002 0.00000 0.00001 0.00001 2.12731 A21 2.27745 0.00000 0.00000 -0.00038 -0.00039 2.27706 A22 1.67670 -0.00001 0.00000 0.00135 0.00135 1.67805 A23 1.44914 0.00000 0.00000 0.00179 0.00179 1.45094 A24 1.83694 0.00001 0.00000 0.00112 0.00112 1.83806 A25 2.26069 0.00001 0.00000 0.00070 0.00070 2.26139 A26 1.68483 -0.00017 0.00000 -0.00038 -0.00037 1.68445 A27 0.85844 0.00018 0.00000 -0.00385 -0.00384 0.85460 A28 0.91465 0.00018 0.00000 -0.00145 -0.00146 0.91319 A29 2.11985 0.00004 0.00000 -0.00191 -0.00191 2.11794 A30 2.53639 0.00001 0.00000 -0.00499 -0.00500 2.53139 A31 1.98816 0.00001 0.00000 -0.00203 -0.00203 1.98613 A32 0.78351 0.00002 0.00000 -0.00471 -0.00472 0.77879 A33 2.13355 0.00000 0.00000 -0.00028 -0.00027 2.13328 A34 2.16366 -0.00013 0.00000 0.00039 0.00038 2.16403 A35 1.97884 0.00010 0.00000 -0.00046 -0.00046 1.97839 A36 1.66459 0.00000 0.00000 0.00041 0.00041 1.66501 A37 2.14311 0.00001 0.00000 0.00013 0.00013 2.14324 A38 2.11827 -0.00004 0.00000 -0.00042 -0.00041 2.11786 A39 1.81908 0.00004 0.00000 0.00048 0.00048 1.81956 A40 1.96329 -0.00002 0.00000 -0.00034 -0.00035 1.96295 D1 0.01515 -0.00002 0.00000 -0.00051 -0.00051 0.01464 D2 -3.12821 -0.00001 0.00000 -0.00024 -0.00024 -3.12845 D3 -3.13205 -0.00001 0.00000 -0.00029 -0.00029 -3.13234 D4 0.00777 0.00000 0.00000 -0.00002 -0.00002 0.00775 D5 -0.00292 0.00000 0.00000 0.00106 0.00106 -0.00186 D6 3.13108 0.00001 0.00000 0.00130 0.00130 3.13238 D7 -3.13911 -0.00001 0.00000 0.00084 0.00084 -3.13827 D8 -0.00511 0.00000 0.00000 0.00108 0.00108 -0.00403 D9 0.00005 0.00000 0.00000 -0.00236 -0.00237 -0.00232 D10 -3.01645 -0.00002 0.00000 -0.00380 -0.00381 -3.02025 D11 -3.13985 -0.00001 0.00000 -0.00262 -0.00262 3.14072 D12 0.12684 -0.00002 0.00000 -0.00406 -0.00406 0.12278 D13 -0.02602 0.00003 0.00000 0.00459 0.00460 -0.02142 D14 -2.30075 -0.00007 0.00000 0.00306 0.00306 -2.29769 D15 -3.04162 0.00003 0.00000 0.00243 0.00243 -3.03919 D16 2.98905 0.00003 0.00000 0.00599 0.00600 2.99505 D17 0.71432 -0.00007 0.00000 0.00446 0.00446 0.71879 D18 -0.02655 0.00003 0.00000 0.00383 0.00383 -0.02272 D19 1.88113 -0.00005 0.00000 -0.00310 -0.00310 1.87803 D20 -2.79695 0.00009 0.00000 -0.00174 -0.00174 -2.79869 D21 -0.04343 -0.00008 0.00000 -0.00383 -0.00383 -0.04726 D22 -1.13030 -0.00006 0.00000 -0.00458 -0.00458 -1.13488 D23 0.47480 0.00008 0.00000 -0.00322 -0.00322 0.47159 D24 -3.05486 -0.00010 0.00000 -0.00530 -0.00531 -3.06017 D25 0.03903 -0.00005 0.00000 -0.00424 -0.00424 0.03479 D26 -3.11398 -0.00004 0.00000 -0.00363 -0.00363 -3.11762 D27 1.97082 0.00006 0.00000 -0.00607 -0.00608 1.96474 D28 -1.18220 0.00007 0.00000 -0.00547 -0.00547 -1.18767 D29 3.05519 -0.00004 0.00000 -0.00198 -0.00198 3.05321 D30 -0.09783 -0.00003 0.00000 -0.00137 -0.00137 -0.09920 D31 0.24909 0.00001 0.00000 -0.00456 -0.00457 0.24451 D32 -2.79071 0.00005 0.00000 0.00162 0.00164 -2.78907 D33 -1.76260 -0.00009 0.00000 -0.00260 -0.00261 -1.76522 D34 -1.92153 0.00000 0.00000 -0.00326 -0.00327 -1.92480 D35 1.32186 0.00003 0.00000 0.00292 0.00295 1.32481 D36 2.34997 -0.00010 0.00000 -0.00130 -0.00131 2.34866 D37 2.89446 0.00020 0.00000 0.01049 0.01051 2.90497 D38 -0.38382 -0.00012 0.00000 0.00718 0.00719 -0.37663 D39 -0.11807 0.00020 0.00000 0.00826 0.00827 -0.10980 D40 2.88683 -0.00012 0.00000 0.00495 0.00495 2.89178 D41 -0.02474 0.00003 0.00000 0.00139 0.00139 -0.02335 D42 3.12475 0.00002 0.00000 0.00114 0.00114 3.12589 D43 3.12878 0.00002 0.00000 0.00076 0.00075 3.12954 D44 -0.00491 0.00001 0.00000 0.00050 0.00050 -0.00441 D45 1.44026 -0.00006 0.00000 0.00551 0.00551 1.44577 D46 1.77691 0.00003 0.00000 0.00572 0.00573 1.78264 D47 1.57585 0.00001 0.00000 0.01232 0.01230 1.58815 D48 2.34113 0.00006 0.00000 0.00413 0.00413 2.34526 D49 -0.58449 -0.00006 0.00000 0.00277 0.00278 -0.58171 D50 -0.24784 0.00002 0.00000 0.00299 0.00300 -0.24484 D51 -0.44890 0.00000 0.00000 0.00959 0.00957 -0.43933 D52 0.31638 0.00006 0.00000 0.00139 0.00140 0.31777 D53 -0.96168 -0.00007 0.00000 0.00270 0.00270 -0.95897 D54 -0.62503 0.00002 0.00000 0.00291 0.00293 -0.62210 D55 -0.82608 0.00000 0.00000 0.00951 0.00949 -0.81659 D56 -0.06081 0.00006 0.00000 0.00132 0.00132 -0.05949 D57 1.11100 0.00001 0.00000 -0.00102 -0.00103 1.10997 D58 -3.00311 -0.00003 0.00000 -0.00118 -0.00119 -3.00429 D59 -1.24328 0.00001 0.00000 -0.00173 -0.00174 -1.24502 D60 0.92579 -0.00002 0.00000 -0.00189 -0.00189 0.92391 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.016215 0.001800 NO RMS Displacement 0.004506 0.001200 NO Predicted change in Energy=-4.288910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542714 -1.111548 0.271681 2 6 0 1.469387 -1.387996 -0.506115 3 6 0 0.506278 -0.354367 -0.876678 4 6 0 0.738550 0.997169 -0.374767 5 6 0 1.897651 1.221669 0.483473 6 6 0 2.764708 0.225991 0.781878 7 1 0 3.265393 -1.882149 0.540482 8 1 0 1.287237 -2.393364 -0.884628 9 1 0 2.040806 2.232415 0.866632 10 1 0 3.637468 0.392900 1.409394 11 16 0 -2.060281 -0.340255 0.270219 12 8 0 -1.800303 1.082086 0.401492 13 8 0 -1.791598 -1.416618 1.165958 14 6 0 -0.178708 1.992172 -0.577951 15 1 0 -0.138655 2.932967 -0.042445 16 1 0 -0.927835 1.975344 -1.362009 17 6 0 -0.647658 -0.685047 -1.545857 18 1 0 -1.229097 0.037846 -2.106057 19 1 0 -0.849509 -1.704103 -1.850879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354040 0.000000 3 C 2.457463 1.460577 0.000000 4 C 2.849490 2.498077 1.460314 0.000000 5 C 2.429993 2.823658 2.503961 1.459620 0.000000 6 C 1.448652 2.437568 2.861491 2.457206 1.353591 7 H 1.090112 2.136631 3.457626 3.938666 3.392293 8 H 2.134556 1.089594 2.183454 3.472281 3.913153 9 H 3.433360 3.913864 3.476399 2.182378 1.090372 10 H 2.180881 3.397255 3.948276 3.457181 2.138025 11 S 4.667168 3.762846 2.811191 3.168306 4.260317 12 O 4.867307 4.197133 3.002904 2.656231 3.701495 13 O 4.436109 3.664788 3.252841 3.821236 4.586600 14 C 4.214391 3.761238 2.462659 1.368457 2.455924 15 H 4.862768 4.633735 3.452310 2.151101 2.711396 16 H 4.923673 4.217971 2.778449 2.169864 3.457918 17 C 3.696461 2.461113 1.374306 2.474445 3.772578 18 H 4.604488 3.445962 2.162575 2.790932 4.228907 19 H 4.045190 2.699183 2.146861 3.463771 4.642868 6 7 8 9 10 6 C 0.000000 7 H 2.180186 0.000000 8 H 3.438195 2.491060 0.000000 9 H 2.134702 4.305301 5.003260 0.000000 10 H 1.087817 2.463594 4.306901 2.495542 0.000000 11 S 4.884971 5.550971 4.093263 4.877833 5.856584 12 O 4.660141 5.870884 4.823459 4.036549 5.573168 13 O 4.858560 5.116747 3.825984 5.300222 5.727859 14 C 3.692185 5.303120 4.634217 2.659094 4.590252 15 H 4.054225 5.925595 5.577834 2.463178 4.776911 16 H 4.614256 6.006903 4.921386 3.720989 5.570170 17 C 4.229963 4.593238 2.664468 4.643224 5.315805 18 H 4.932144 5.557967 3.706023 4.934094 6.013977 19 H 4.870240 4.762638 2.444259 5.588825 5.929567 11 12 13 14 15 11 S 0.000000 12 O 1.451852 0.000000 13 O 1.425866 2.613045 0.000000 14 C 3.114470 2.101698 4.154814 0.000000 15 H 3.808462 2.526641 4.807426 1.083266 0.000000 16 H 3.051000 2.160798 4.317650 1.084537 1.811379 17 C 2.326482 2.871153 3.032777 2.885178 3.950867 18 H 2.545686 2.775702 3.624632 2.694033 3.718774 19 H 2.797339 3.706756 3.173560 3.966455 5.027739 16 17 18 19 16 H 0.000000 17 C 2.681413 0.000000 18 H 2.097204 1.083730 0.000000 19 H 3.712608 1.082709 1.800997 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 -2.516303 -1.169567 -0.231639 2 6 0 -1.429316 -1.401511 0.541722 3 6 0 -0.490164 -0.335679 0.881250 4 6 0 -0.761921 0.998357 0.353034 5 6 0 -1.934009 1.174446 -0.498842 6 6 0 -2.777494 0.150567 -0.767937 7 1 0 -3.221053 -1.964137 -0.477260 8 1 0 -1.217753 -2.393510 0.939711 9 1 0 -2.106773 2.172726 -0.901957 10 1 0 -3.659812 0.281427 -1.390621 11 16 0 2.064919 -0.279912 -0.289747 12 8 0 1.766904 1.132111 -0.448663 13 8 0 1.816399 -1.381782 -1.159928 14 6 0 0.130922 2.020817 0.526478 15 1 0 0.061692 2.948583 -0.028431 16 1 0 0.887136 2.040116 1.303644 17 6 0 0.677849 -0.622071 1.546413 18 1 0 1.245230 0.127413 2.085693 19 1 0 0.908812 -1.628815 1.871036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572149 0.8108703 0.6891645 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0720632951 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.540804555624E-02 A.U. after 14 cycles Convg = 0.9311D-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 0.000001458 0.000022607 0.000005120 2 6 -0.000007850 0.000010768 -0.000004218 3 6 -0.000006176 0.000009532 0.000028900 4 6 0.000061600 -0.000057539 -0.000005735 5 6 -0.000011338 0.000004638 -0.000024755 6 6 0.000002569 -0.000027798 -0.000005436 7 1 -0.000000803 0.000000800 0.000000206 8 1 -0.000000726 0.000001159 0.000001495 9 1 -0.000000951 -0.000002450 0.000000492 10 1 -0.000001307 -0.000001083 -0.000000991 11 16 0.000007280 -0.000069443 -0.000020939 12 8 0.000028978 0.000047537 -0.000057392 13 8 0.000006319 -0.000001837 -0.000011198 14 6 -0.000116796 0.000051703 0.000076188 15 1 0.000055211 0.000017238 -0.000010111 16 1 -0.000003621 -0.000008126 -0.000011100 17 6 -0.000017889 0.000001595 0.000021062 18 1 0.000007843 -0.000009123 0.000001469 19 1 -0.000003800 0.000009822 0.000016943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116796 RMS 0.000029434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065996 RMS 0.000013091 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02183 0.00174 0.00511 0.00694 0.00733 Eigenvalues --- 0.01043 0.01084 0.01330 0.01557 0.01630 Eigenvalues --- 0.01705 0.01896 0.02000 0.02238 0.02244 Eigenvalues --- 0.02575 0.02755 0.02895 0.03186 0.03281 Eigenvalues --- 0.04281 0.05340 0.06288 0.07464 0.09173 Eigenvalues --- 0.10113 0.10410 0.10961 0.11055 0.11157 Eigenvalues --- 0.11475 0.14835 0.15325 0.19935 0.22407 Eigenvalues --- 0.23068 0.25715 0.26210 0.26974 0.27508 Eigenvalues --- 0.28051 0.29987 0.35022 0.39128 0.40502 Eigenvalues --- 0.43489 0.51272 0.51960 0.58715 0.63403 Eigenvalues --- 0.70324 Eigenvectors required to have negative eigenvalues: R16 R18 R19 R9 D38 1 0.54228 0.45533 0.28399 0.27222 0.24601 D23 D20 D40 R17 R20 1 -0.23169 -0.20510 0.19213 0.14211 0.12972 RFO step: Lambda0=1.983572683D-07 Lambda=-6.08934283D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105745 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 -0.00001 0.00000 -0.00003 -0.00003 2.55873 R2 2.73756 -0.00003 0.00000 -0.00002 -0.00002 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00002 0.00000 0.00002 0.00002 2.76011 R5 2.05903 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75959 -0.00001 0.00000 0.00005 0.00005 2.75964 R7 2.59706 -0.00001 0.00000 -0.00005 -0.00005 2.59701 R8 2.75828 -0.00002 0.00000 0.00007 0.00007 2.75836 R9 5.01955 -0.00001 0.00000 0.00206 0.00206 5.02161 R10 2.58601 0.00007 0.00000 -0.00006 -0.00006 2.58595 R11 2.55792 0.00001 0.00000 -0.00003 -0.00003 2.55789 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R14 2.74360 0.00006 0.00000 -0.00008 -0.00008 2.74352 R15 2.69450 0.00000 0.00000 0.00002 0.00002 2.69451 R16 4.39641 -0.00005 0.00000 -0.00137 -0.00137 4.39504 R17 4.81065 -0.00001 0.00000 -0.00012 -0.00012 4.81053 R18 3.97163 -0.00003 0.00000 0.00278 0.00278 3.97442 R19 4.77466 0.00004 0.00000 0.00634 0.00634 4.78099 R20 4.08332 -0.00002 0.00000 -0.00140 -0.00140 4.08192 R21 2.04708 -0.00001 0.00000 0.00005 0.00005 2.04712 R22 2.04948 0.00001 0.00000 0.00004 0.00004 2.04952 R23 2.04795 -0.00001 0.00000 0.00000 0.00000 2.04795 R24 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04601 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A4 2.12228 0.00000 0.00000 0.00005 0.00005 2.12233 A5 2.11817 0.00000 0.00000 -0.00002 -0.00002 2.11815 A6 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10241 -0.00001 0.00000 -0.00017 -0.00017 2.10224 A9 2.12187 0.00001 0.00000 0.00021 0.00021 2.12208 A10 2.06094 0.00000 0.00000 -0.00007 -0.00007 2.06087 A11 1.54880 -0.00001 0.00000 -0.00104 -0.00104 1.54775 A12 2.11214 0.00001 0.00000 0.00030 0.00030 2.11244 A13 2.19231 0.00001 0.00000 0.00132 0.00132 2.19363 A14 2.10337 0.00000 0.00000 -0.00020 -0.00020 2.10317 A15 2.12370 0.00000 0.00000 0.00006 0.00006 2.12377 A16 2.04143 0.00000 0.00000 -0.00003 -0.00003 2.04141 A17 2.11800 0.00000 0.00000 -0.00003 -0.00003 2.11796 A18 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A19 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A20 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A21 2.27706 0.00000 0.00000 0.00012 0.00012 2.27718 A22 1.67805 0.00000 0.00000 -0.00011 -0.00011 1.67793 A23 1.45094 0.00000 0.00000 -0.00022 -0.00022 1.45072 A24 1.83806 0.00000 0.00000 -0.00014 -0.00014 1.83792 A25 2.26139 0.00000 0.00000 -0.00008 -0.00008 2.26131 A26 1.68445 -0.00001 0.00000 0.00006 0.00006 1.68451 A27 0.85460 0.00001 0.00000 -0.00084 -0.00084 0.85376 A28 0.91319 0.00001 0.00000 -0.00020 -0.00020 0.91300 A29 2.11794 0.00001 0.00000 0.00018 0.00018 2.11811 A30 2.53139 0.00000 0.00000 -0.00071 -0.00071 2.53068 A31 1.98613 0.00001 0.00000 0.00073 0.00073 1.98686 A32 0.77879 0.00000 0.00000 -0.00071 -0.00071 0.77808 A33 2.13328 -0.00001 0.00000 -0.00041 -0.00041 2.13287 A34 2.16403 -0.00002 0.00000 0.00016 0.00016 2.16419 A35 1.97839 0.00002 0.00000 0.00024 0.00024 1.97863 A36 1.66501 0.00000 0.00000 0.00021 0.00021 1.66522 A37 2.14324 0.00000 0.00000 -0.00007 -0.00007 2.14317 A38 2.11786 0.00000 0.00000 0.00000 0.00000 2.11787 A39 1.81956 -0.00001 0.00000 -0.00082 -0.00082 1.81874 A40 1.96295 0.00000 0.00000 0.00006 0.00006 1.96301 D1 0.01464 0.00000 0.00000 0.00007 0.00007 0.01471 D2 -3.12845 0.00000 0.00000 0.00005 0.00005 -3.12840 D3 -3.13234 0.00000 0.00000 0.00006 0.00006 -3.13228 D4 0.00775 0.00000 0.00000 0.00004 0.00004 0.00779 D5 -0.00186 0.00000 0.00000 0.00032 0.00032 -0.00154 D6 3.13238 0.00000 0.00000 0.00030 0.00030 3.13268 D7 -3.13827 0.00000 0.00000 0.00033 0.00033 -3.13794 D8 -0.00403 0.00000 0.00000 0.00030 0.00030 -0.00372 D9 -0.00232 0.00000 0.00000 -0.00075 -0.00075 -0.00307 D10 -3.02025 -0.00001 0.00000 -0.00116 -0.00116 -3.02142 D11 3.14072 0.00000 0.00000 -0.00073 -0.00073 3.13998 D12 0.12278 -0.00001 0.00000 -0.00115 -0.00115 0.12163 D13 -0.02142 0.00000 0.00000 0.00104 0.00104 -0.02039 D14 -2.29769 -0.00001 0.00000 0.00018 0.00018 -2.29751 D15 -3.03919 0.00001 0.00000 0.00081 0.00081 -3.03838 D16 2.99505 0.00001 0.00000 0.00143 0.00143 2.99648 D17 0.71879 0.00000 0.00000 0.00057 0.00057 0.71936 D18 -0.02272 0.00001 0.00000 0.00120 0.00120 -0.02152 D19 1.87803 0.00000 0.00000 -0.00077 -0.00077 1.87726 D20 -2.79869 0.00002 0.00000 0.00008 0.00008 -2.79861 D21 -0.04726 0.00001 0.00000 0.00008 0.00008 -0.04717 D22 -1.13488 -0.00001 0.00000 -0.00118 -0.00118 -1.13606 D23 0.47159 0.00001 0.00000 -0.00034 -0.00034 0.47125 D24 -3.06017 0.00000 0.00000 -0.00033 -0.00033 -3.06050 D25 0.03479 0.00000 0.00000 -0.00070 -0.00070 0.03410 D26 -3.11762 0.00000 0.00000 -0.00059 -0.00059 -3.11821 D27 1.96474 0.00000 0.00000 -0.00121 -0.00121 1.96353 D28 -1.18767 0.00000 0.00000 -0.00111 -0.00111 -1.18878 D29 3.05321 -0.00001 0.00000 -0.00043 -0.00043 3.05278 D30 -0.09920 0.00000 0.00000 -0.00033 -0.00033 -0.09953 D31 0.24451 0.00000 0.00000 -0.00035 -0.00035 0.24417 D32 -2.78907 0.00000 0.00000 -0.00072 -0.00072 -2.78979 D33 -1.76522 -0.00001 0.00000 -0.00128 -0.00128 -1.76650 D34 -1.92480 0.00000 0.00000 0.00002 0.00002 -1.92477 D35 1.32481 0.00000 0.00000 -0.00035 -0.00035 1.32445 D36 2.34866 -0.00001 0.00000 -0.00091 -0.00091 2.34775 D37 2.90497 0.00002 0.00000 0.00081 0.00081 2.90578 D38 -0.37663 -0.00002 0.00000 0.00073 0.00073 -0.37590 D39 -0.10980 0.00002 0.00000 0.00056 0.00056 -0.10924 D40 2.89178 -0.00001 0.00000 0.00049 0.00049 2.89227 D41 -0.02335 0.00000 0.00000 0.00001 0.00001 -0.02334 D42 3.12589 0.00000 0.00000 0.00004 0.00004 3.12593 D43 3.12954 0.00000 0.00000 -0.00010 -0.00010 3.12944 D44 -0.00441 0.00000 0.00000 -0.00007 -0.00007 -0.00448 D45 1.44577 -0.00001 0.00000 -0.00020 -0.00020 1.44557 D46 1.78264 0.00000 0.00000 -0.00081 -0.00081 1.78183 D47 1.58815 -0.00001 0.00000 -0.00095 -0.00095 1.58720 D48 2.34526 0.00000 0.00000 -0.00054 -0.00054 2.34471 D49 -0.58171 0.00000 0.00000 0.00004 0.00004 -0.58167 D50 -0.24484 0.00000 0.00000 -0.00057 -0.00057 -0.24541 D51 -0.43933 -0.00001 0.00000 -0.00071 -0.00071 -0.44004 D52 0.31777 0.00001 0.00000 -0.00030 -0.00030 0.31747 D53 -0.95897 0.00000 0.00000 0.00008 0.00008 -0.95889 D54 -0.62210 0.00000 0.00000 -0.00052 -0.00052 -0.62263 D55 -0.81659 -0.00001 0.00000 -0.00067 -0.00067 -0.81726 D56 -0.05949 0.00001 0.00000 -0.00026 -0.00026 -0.05975 D57 1.10997 -0.00001 0.00000 0.00028 0.00028 1.11025 D58 -3.00429 0.00000 0.00000 0.00013 0.00013 -3.00416 D59 -1.24502 -0.00001 0.00000 0.00026 0.00026 -1.24476 D60 0.92391 -0.00001 0.00000 0.00011 0.00011 0.92401 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003471 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-2.052926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542453 -1.111481 0.272133 2 6 0 1.468736 -1.387950 -0.505092 3 6 0 0.506004 -0.354136 -0.876150 4 6 0 0.738572 0.997496 -0.374562 5 6 0 1.898359 1.222077 0.482796 6 6 0 2.765247 0.226302 0.781304 7 1 0 3.264853 -1.882240 0.541234 8 1 0 1.285966 -2.393519 -0.882791 9 1 0 2.042094 2.232993 0.865289 10 1 0 3.638456 0.393306 1.408174 11 16 0 -2.060866 -0.341730 0.269057 12 8 0 -1.801718 1.080665 0.400910 13 8 0 -1.791865 -1.418389 1.164357 14 6 0 -0.178516 1.992721 -0.577198 15 1 0 -0.137087 2.933681 -0.042037 16 1 0 -0.928619 1.975933 -1.360352 17 6 0 -0.647573 -0.684815 -1.545890 18 1 0 -1.228598 0.038095 -2.106497 19 1 0 -0.849349 -1.703897 -1.850862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457488 1.460585 0.000000 4 C 2.849559 2.498105 1.460338 0.000000 5 C 2.429965 2.823604 2.503964 1.459659 0.000000 6 C 1.448640 2.437533 2.861510 2.457270 1.353576 7 H 1.090113 2.136622 3.457648 3.938738 3.392271 8 H 2.134532 1.089601 2.183453 3.472308 3.913105 9 H 3.433322 3.913810 3.476409 2.182396 1.090372 10 H 2.180870 3.397225 3.948298 3.457241 2.138019 11 S 4.667234 3.761912 2.810778 3.169326 4.262234 12 O 4.867639 4.196519 3.002518 2.657320 3.703684 13 O 4.435828 3.663265 3.252154 3.822026 4.588501 14 C 4.214393 3.761326 2.462860 1.368424 2.455787 15 H 4.862301 4.633528 3.452398 2.150852 2.710734 16 H 4.923969 4.218352 2.778816 2.169942 3.457933 17 C 3.696420 2.460981 1.374278 2.474586 3.772741 18 H 4.604371 3.445826 2.162508 2.791023 4.228961 19 H 4.045044 2.698970 2.146834 3.463882 4.642971 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438161 2.491033 0.000000 9 H 2.134668 4.305263 5.003211 0.000000 10 H 1.087819 2.463589 4.306869 2.495505 0.000000 11 S 4.886351 5.550724 4.091196 4.880468 5.858339 12 O 4.661738 5.871000 4.821995 4.039604 5.575171 13 O 4.859939 5.116038 3.822924 5.302949 5.729753 14 C 3.692086 5.303112 4.634350 2.658874 4.590109 15 H 4.053558 5.925073 5.577724 2.462323 4.776122 16 H 4.614385 6.007224 4.921846 3.720846 5.570244 17 C 4.230048 4.593146 2.664197 4.643457 5.315908 18 H 4.932100 5.557811 3.705838 4.934219 6.013925 19 H 4.870243 4.762414 2.443832 5.589008 5.929584 11 12 13 14 15 11 S 0.000000 12 O 1.451809 0.000000 13 O 1.425874 2.613086 0.000000 14 C 3.115935 2.103170 4.155909 0.000000 15 H 3.811302 2.529994 4.809801 1.083291 0.000000 16 H 3.050987 2.160058 4.317496 1.084558 1.811562 17 C 2.325756 2.870366 3.031993 2.885754 3.951668 18 H 2.545622 2.775339 3.624514 2.694808 3.719920 19 H 2.795949 3.705572 3.171971 3.967016 5.028547 16 17 18 19 16 H 0.000000 17 C 2.681975 0.000000 18 H 2.098079 1.083729 0.000000 19 H 3.713223 1.082704 1.801031 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 -2.515438 -1.171168 -0.231159 2 6 0 -1.427660 -1.401985 0.541396 3 6 0 -0.489607 -0.335106 0.880712 4 6 0 -0.762845 0.998602 0.352365 5 6 0 -1.936001 1.173527 -0.498348 6 6 0 -2.778605 0.148795 -0.766883 7 1 0 -3.219369 -1.966536 -0.476551 8 1 0 -1.214595 -2.393861 0.938908 9 1 0 -2.110233 2.171679 -0.901145 10 1 0 -3.661653 0.278819 -1.388710 11 16 0 2.065458 -0.279498 -0.289342 12 8 0 1.767129 1.132293 -0.449326 13 8 0 1.817224 -1.382204 -1.158558 14 6 0 0.129079 2.022027 0.524580 15 1 0 0.057593 2.949652 -0.030326 16 1 0 0.886475 2.042268 1.300601 17 6 0 0.678471 -0.620325 1.546208 18 1 0 1.245022 0.129828 2.085428 19 1 0 0.910232 -1.626788 1.871119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574959 0.8107828 0.6888758 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0629006725 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.540824618832E-02 A.U. after 13 cycles Convg = 0.7056D-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 -0.000000229 0.000000010 -0.000000206 2 6 0.000001193 -0.000000096 0.000000226 3 6 0.000007020 0.000000035 0.000002611 4 6 0.000005043 -0.000009981 -0.000001873 5 6 0.000001369 -0.000000826 -0.000000037 6 6 0.000001328 -0.000001015 0.000000139 7 1 -0.000000006 -0.000000022 -0.000000065 8 1 0.000000149 -0.000000126 -0.000000018 9 1 -0.000000052 -0.000000129 0.000000436 10 1 -0.000000068 -0.000000090 -0.000000052 11 16 -0.000011194 -0.000006121 0.000007905 12 8 0.000003175 0.000010426 -0.000005414 13 8 0.000001368 0.000000298 0.000001045 14 6 -0.000013907 0.000012594 0.000000878 15 1 -0.000002973 -0.000000936 -0.000007284 16 1 0.000006662 -0.000001811 0.000013109 17 6 -0.000000625 0.000000353 -0.000007272 18 1 0.000000153 -0.000000684 -0.000000916 19 1 0.000001593 -0.000001878 -0.000003213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013907 RMS 0.000004728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011737 RMS 0.000002320 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02209 0.00179 0.00519 0.00725 0.00741 Eigenvalues --- 0.01041 0.01084 0.01334 0.01527 0.01623 Eigenvalues --- 0.01701 0.01899 0.02001 0.02240 0.02247 Eigenvalues --- 0.02564 0.02753 0.02894 0.03191 0.03276 Eigenvalues --- 0.04280 0.05341 0.06287 0.07464 0.09173 Eigenvalues --- 0.10113 0.10409 0.10961 0.11056 0.11157 Eigenvalues --- 0.11475 0.14835 0.15325 0.19936 0.22406 Eigenvalues --- 0.23068 0.25714 0.26210 0.26973 0.27508 Eigenvalues --- 0.28051 0.29980 0.35015 0.39127 0.40496 Eigenvalues --- 0.43489 0.51271 0.51948 0.58715 0.63403 Eigenvalues --- 0.70324 Eigenvectors required to have negative eigenvalues: R16 R18 R19 R9 D38 1 0.53584 0.45980 0.28913 0.27717 0.24820 D23 D20 D40 R17 R20 1 -0.22951 -0.20318 0.19411 0.13724 0.12604 RFO step: Lambda0=3.961120928D-10 Lambda=-1.03662499D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009071 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 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 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R7 2.59701 0.00001 0.00000 0.00000 0.00000 2.59701 R8 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R9 5.02161 0.00000 0.00000 -0.00005 -0.00005 5.02155 R10 2.58595 0.00001 0.00000 0.00004 0.00004 2.58599 R11 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R14 2.74352 0.00001 0.00000 0.00004 0.00004 2.74356 R15 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R16 4.39504 0.00001 0.00000 0.00032 0.00032 4.39536 R17 4.81053 0.00000 0.00000 0.00011 0.00011 4.81064 R18 3.97442 0.00000 0.00000 -0.00032 -0.00032 3.97409 R19 4.78099 0.00000 0.00000 -0.00028 -0.00028 4.78072 R20 4.08192 -0.00001 0.00000 -0.00032 -0.00032 4.08159 R21 2.04712 0.00000 0.00000 -0.00002 -0.00002 2.04711 R22 2.04952 -0.00001 0.00000 -0.00003 -0.00003 2.04949 R23 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R24 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 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 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 1.54775 0.00000 0.00000 0.00007 0.00007 1.54783 A12 2.11244 0.00000 0.00000 -0.00001 -0.00001 2.11244 A13 2.19363 0.00000 0.00000 0.00004 0.00004 2.19368 A14 2.10317 0.00000 0.00000 0.00001 0.00001 2.10318 A15 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A16 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A17 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A19 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A20 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A21 2.27718 0.00000 0.00000 -0.00003 -0.00003 2.27715 A22 1.67793 0.00000 0.00000 -0.00007 -0.00007 1.67786 A23 1.45072 0.00000 0.00000 -0.00008 -0.00008 1.45063 A24 1.83792 0.00000 0.00000 0.00001 0.00001 1.83793 A25 2.26131 0.00000 0.00000 0.00001 0.00001 2.26132 A26 1.68451 0.00000 0.00000 -0.00001 -0.00001 1.68451 A27 0.85376 0.00000 0.00000 0.00005 0.00005 0.85381 A28 0.91300 0.00000 0.00000 0.00002 0.00002 0.91302 A29 2.11811 0.00000 0.00000 0.00005 0.00005 2.11817 A30 2.53068 0.00000 0.00000 0.00006 0.00006 2.53074 A31 1.98686 0.00000 0.00000 0.00008 0.00008 1.98695 A32 0.77808 0.00000 0.00000 0.00004 0.00004 0.77811 A33 2.13287 0.00000 0.00000 0.00005 0.00005 2.13292 A34 2.16419 0.00000 0.00000 -0.00004 -0.00004 2.16416 A35 1.97863 0.00000 0.00000 -0.00003 -0.00003 1.97860 A36 1.66522 0.00000 0.00000 -0.00004 -0.00004 1.66518 A37 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A38 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A39 1.81874 0.00000 0.00000 0.00012 0.00012 1.81886 A40 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D2 -3.12840 0.00000 0.00000 0.00001 0.00001 -3.12840 D3 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D8 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D9 -0.00307 0.00000 0.00000 0.00000 0.00000 -0.00307 D10 -3.02142 0.00000 0.00000 -0.00004 -0.00004 -3.02145 D11 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D12 0.12163 0.00000 0.00000 -0.00003 -0.00003 0.12160 D13 -0.02039 0.00000 0.00000 -0.00001 -0.00001 -0.02040 D14 -2.29751 0.00000 0.00000 -0.00011 -0.00011 -2.29762 D15 -3.03838 0.00000 0.00000 -0.00004 -0.00004 -3.03843 D16 2.99648 0.00000 0.00000 0.00002 0.00002 2.99650 D17 0.71936 0.00000 0.00000 -0.00008 -0.00008 0.71928 D18 -0.02152 0.00000 0.00000 -0.00001 -0.00001 -0.02153 D19 1.87726 0.00000 0.00000 0.00011 0.00011 1.87738 D20 -2.79861 0.00000 0.00000 -0.00002 -0.00002 -2.79863 D21 -0.04717 0.00000 0.00000 0.00000 0.00000 -0.04718 D22 -1.13606 0.00000 0.00000 0.00008 0.00008 -1.13598 D23 0.47125 0.00000 0.00000 -0.00005 -0.00005 0.47120 D24 -3.06050 0.00000 0.00000 -0.00004 -0.00004 -3.06053 D25 0.03410 0.00000 0.00000 0.00002 0.00002 0.03412 D26 -3.11821 0.00000 0.00000 0.00002 0.00002 -3.11819 D27 1.96353 0.00000 0.00000 0.00016 0.00016 1.96369 D28 -1.18878 0.00000 0.00000 0.00016 0.00016 -1.18861 D29 3.05278 0.00000 0.00000 0.00005 0.00005 3.05283 D30 -0.09953 0.00000 0.00000 0.00005 0.00005 -0.09948 D31 0.24417 0.00000 0.00000 0.00017 0.00017 0.24433 D32 -2.78979 0.00000 0.00000 0.00004 0.00004 -2.78976 D33 -1.76650 0.00000 0.00000 0.00006 0.00006 -1.76644 D34 -1.92477 0.00000 0.00000 0.00009 0.00009 -1.92468 D35 1.32445 0.00000 0.00000 -0.00004 -0.00004 1.32441 D36 2.34775 0.00000 0.00000 -0.00002 -0.00002 2.34773 D37 2.90578 0.00000 0.00000 0.00012 0.00012 2.90589 D38 -0.37590 0.00000 0.00000 -0.00003 -0.00003 -0.37593 D39 -0.10924 0.00000 0.00000 0.00009 0.00009 -0.10915 D40 2.89227 0.00000 0.00000 -0.00006 -0.00006 2.89221 D41 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02335 D42 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D43 3.12944 0.00000 0.00000 -0.00001 -0.00001 3.12942 D44 -0.00448 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D45 1.44557 0.00000 0.00000 -0.00016 -0.00016 1.44541 D46 1.78183 0.00000 0.00000 -0.00023 -0.00023 1.78160 D47 1.58720 0.00000 0.00000 -0.00031 -0.00031 1.58689 D48 2.34471 0.00000 0.00000 -0.00016 -0.00016 2.34456 D49 -0.58167 0.00000 0.00000 -0.00009 -0.00009 -0.58176 D50 -0.24541 0.00000 0.00000 -0.00015 -0.00015 -0.24556 D51 -0.44004 0.00000 0.00000 -0.00024 -0.00024 -0.44028 D52 0.31747 0.00000 0.00000 -0.00008 -0.00008 0.31739 D53 -0.95889 0.00000 0.00000 -0.00006 -0.00006 -0.95895 D54 -0.62263 0.00000 0.00000 -0.00013 -0.00013 -0.62276 D55 -0.81726 0.00000 0.00000 -0.00021 -0.00021 -0.81747 D56 -0.05975 0.00000 0.00000 -0.00006 -0.00006 -0.05981 D57 1.11025 0.00000 0.00000 0.00008 0.00008 1.11033 D58 -3.00416 0.00000 0.00000 0.00009 0.00009 -3.00407 D59 -1.24476 0.00000 0.00000 0.00015 0.00015 -1.24461 D60 0.92401 0.00000 0.00000 0.00016 0.00016 0.92417 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-4.985069D-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(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,12) 2.6573 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R16 R(11,17) 2.3258 -DE/DX = 0.0 ! ! R17 R(11,18) 2.5456 -DE/DX = 0.0 ! ! R18 R(12,14) 2.1032 -DE/DX = 0.0 ! ! R19 R(12,15) 2.53 -DE/DX = 0.0 ! ! R20 R(12,16) 2.1601 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0846 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5736 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,12) 88.6798 -DE/DX = 0.0 ! ! A12 A(3,4,14) 121.0341 -DE/DX = 0.0 ! ! A13 A(5,4,12) 125.686 -DE/DX = 0.0 ! ! A14 A(5,4,14) 120.5025 -DE/DX = 0.0 ! ! A15 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A16 A(4,5,9) 116.9641 -DE/DX = 0.0 ! ! A17 A(6,5,9) 121.3502 -DE/DX = 0.0 ! ! A18 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A19 A(1,6,10) 117.8898 -DE/DX = 0.0 ! ! A20 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A21 A(12,11,13) 130.4728 -DE/DX = 0.0 ! ! A22 A(12,11,17) 96.1384 -DE/DX = 0.0 ! ! A23 A(12,11,18) 83.12 -DE/DX = 0.0 ! ! A24 A(13,11,17) 105.3053 -DE/DX = 0.0 ! ! A25 A(13,11,18) 129.5634 -DE/DX = 0.0 ! ! A26 A(4,12,11) 96.5155 -DE/DX = 0.0 ! ! A27 A(4,12,15) 48.9171 -DE/DX = 0.0 ! ! A28 A(4,12,16) 52.311 -DE/DX = 0.0 ! ! A29 A(11,12,14) 121.359 -DE/DX = 0.0 ! ! A30 A(11,12,15) 144.9973 -DE/DX = 0.0 ! ! A31 A(11,12,16) 113.8388 -DE/DX = 0.0 ! ! A32 A(15,12,16) 44.5805 -DE/DX = 0.0 ! ! A33 A(4,14,15) 122.2043 -DE/DX = 0.0 ! ! A34 A(4,14,16) 123.9991 -DE/DX = 0.0 ! ! A35 A(15,14,16) 113.3671 -DE/DX = 0.0 ! ! A36 A(3,17,11) 95.41 -DE/DX = 0.0 ! ! A37 A(3,17,18) 122.7944 -DE/DX = 0.0 ! ! A38 A(3,17,19) 121.3448 -DE/DX = 0.0 ! ! A39 A(11,17,19) 104.2061 -DE/DX = 0.0 ! ! A40 A(18,17,19) 112.4722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8427 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4663 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0882 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4893 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7908 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2132 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1757 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1145 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9078 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9691 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1681 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -131.6376 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -174.0866 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) 171.6856 -DE/DX = 0.0 ! ! D17 D(17,3,4,12) 41.2161 -DE/DX = 0.0 ! ! D18 D(17,3,4,14) -1.2329 -DE/DX = 0.0 ! ! D19 D(2,3,17,11) 107.5593 -DE/DX = 0.0 ! ! D20 D(2,3,17,18) -160.3487 -DE/DX = 0.0 ! ! D21 D(2,3,17,19) -2.7029 -DE/DX = 0.0 ! ! D22 D(4,3,17,11) -65.0915 -DE/DX = 0.0 ! ! D23 D(4,3,17,18) 27.0006 -DE/DX = 0.0 ! ! D24 D(4,3,17,19) -175.3536 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 1.9536 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -178.6603 -DE/DX = 0.0 ! ! D27 D(12,4,5,6) 112.5019 -DE/DX = 0.0 ! ! D28 D(12,4,5,9) -68.112 -DE/DX = 0.0 ! ! D29 D(14,4,5,6) 174.9113 -DE/DX = 0.0 ! ! D30 D(14,4,5,9) -5.7026 -DE/DX = 0.0 ! ! D31 D(3,4,12,11) 13.9898 -DE/DX = 0.0 ! ! D32 D(3,4,12,15) -159.8435 -DE/DX = 0.0 ! ! D33 D(3,4,12,16) -101.2127 -DE/DX = 0.0 ! ! D34 D(5,4,12,11) -110.2812 -DE/DX = 0.0 ! ! D35 D(5,4,12,15) 75.8855 -DE/DX = 0.0 ! ! D36 D(5,4,12,16) 134.5162 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 166.4887 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -21.5376 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -6.2589 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) 165.7148 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -1.3373 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 179.1024 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 179.3034 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -0.2568 -DE/DX = 0.0 ! ! D45 D(13,11,12,4) 82.8251 -DE/DX = 0.0 ! ! D46 D(13,11,12,14) 102.0916 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 90.94 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) 134.3423 -DE/DX = 0.0 ! ! D49 D(17,11,12,4) -33.3272 -DE/DX = 0.0 ! ! D50 D(17,11,12,14) -14.0608 -DE/DX = 0.0 ! ! D51 D(17,11,12,15) -25.2123 -DE/DX = 0.0 ! ! D52 D(17,11,12,16) 18.1899 -DE/DX = 0.0 ! ! D53 D(18,11,12,4) -54.9404 -DE/DX = 0.0 ! ! D54 D(18,11,12,14) -35.674 -DE/DX = 0.0 ! ! D55 D(18,11,12,15) -46.8255 -DE/DX = 0.0 ! ! D56 D(18,11,12,16) -3.4233 -DE/DX = 0.0 ! ! D57 D(12,11,17,3) 63.6127 -DE/DX = 0.0 ! ! D58 D(12,11,17,19) -172.1258 -DE/DX = 0.0 ! ! D59 D(13,11,17,3) -71.3194 -DE/DX = 0.0 ! ! D60 D(13,11,17,19) 52.9421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542453 -1.111481 0.272133 2 6 0 1.468736 -1.387950 -0.505092 3 6 0 0.506004 -0.354136 -0.876150 4 6 0 0.738572 0.997496 -0.374562 5 6 0 1.898359 1.222077 0.482796 6 6 0 2.765247 0.226302 0.781304 7 1 0 3.264853 -1.882240 0.541234 8 1 0 1.285966 -2.393519 -0.882791 9 1 0 2.042094 2.232993 0.865289 10 1 0 3.638456 0.393306 1.408174 11 16 0 -2.060866 -0.341730 0.269057 12 8 0 -1.801718 1.080665 0.400910 13 8 0 -1.791865 -1.418389 1.164357 14 6 0 -0.178516 1.992721 -0.577198 15 1 0 -0.137087 2.933681 -0.042037 16 1 0 -0.928619 1.975933 -1.360352 17 6 0 -0.647573 -0.684815 -1.545890 18 1 0 -1.228598 0.038095 -2.106497 19 1 0 -0.849349 -1.703897 -1.850862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457488 1.460585 0.000000 4 C 2.849559 2.498105 1.460338 0.000000 5 C 2.429965 2.823604 2.503964 1.459659 0.000000 6 C 1.448640 2.437533 2.861510 2.457270 1.353576 7 H 1.090113 2.136622 3.457648 3.938738 3.392271 8 H 2.134532 1.089601 2.183453 3.472308 3.913105 9 H 3.433322 3.913810 3.476409 2.182396 1.090372 10 H 2.180870 3.397225 3.948298 3.457241 2.138019 11 S 4.667234 3.761912 2.810778 3.169326 4.262234 12 O 4.867639 4.196519 3.002518 2.657320 3.703684 13 O 4.435828 3.663265 3.252154 3.822026 4.588501 14 C 4.214393 3.761326 2.462860 1.368424 2.455787 15 H 4.862301 4.633528 3.452398 2.150852 2.710734 16 H 4.923969 4.218352 2.778816 2.169942 3.457933 17 C 3.696420 2.460981 1.374278 2.474586 3.772741 18 H 4.604371 3.445826 2.162508 2.791023 4.228961 19 H 4.045044 2.698970 2.146834 3.463882 4.642971 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438161 2.491033 0.000000 9 H 2.134668 4.305263 5.003211 0.000000 10 H 1.087819 2.463589 4.306869 2.495505 0.000000 11 S 4.886351 5.550724 4.091196 4.880468 5.858339 12 O 4.661738 5.871000 4.821995 4.039604 5.575171 13 O 4.859939 5.116038 3.822924 5.302949 5.729753 14 C 3.692086 5.303112 4.634350 2.658874 4.590109 15 H 4.053558 5.925073 5.577724 2.462323 4.776122 16 H 4.614385 6.007224 4.921846 3.720846 5.570244 17 C 4.230048 4.593146 2.664197 4.643457 5.315908 18 H 4.932100 5.557811 3.705838 4.934219 6.013925 19 H 4.870243 4.762414 2.443832 5.589008 5.929584 11 12 13 14 15 11 S 0.000000 12 O 1.451809 0.000000 13 O 1.425874 2.613086 0.000000 14 C 3.115935 2.103170 4.155909 0.000000 15 H 3.811302 2.529994 4.809801 1.083291 0.000000 16 H 3.050987 2.160058 4.317496 1.084558 1.811562 17 C 2.325756 2.870366 3.031993 2.885754 3.951668 18 H 2.545622 2.775339 3.624514 2.694808 3.719920 19 H 2.795949 3.705572 3.171971 3.967016 5.028547 16 17 18 19 16 H 0.000000 17 C 2.681975 0.000000 18 H 2.098079 1.083729 0.000000 19 H 3.713223 1.082704 1.801031 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 -2.515438 -1.171168 -0.231159 2 6 0 -1.427660 -1.401985 0.541396 3 6 0 -0.489607 -0.335106 0.880712 4 6 0 -0.762845 0.998602 0.352365 5 6 0 -1.936001 1.173527 -0.498348 6 6 0 -2.778605 0.148795 -0.766883 7 1 0 -3.219369 -1.966536 -0.476551 8 1 0 -1.214595 -2.393861 0.938908 9 1 0 -2.110233 2.171679 -0.901145 10 1 0 -3.661653 0.278819 -1.388710 11 16 0 2.065458 -0.279498 -0.289342 12 8 0 1.767129 1.132293 -0.449326 13 8 0 1.817224 -1.382204 -1.158558 14 6 0 0.129079 2.022027 0.524580 15 1 0 0.057593 2.949652 -0.030326 16 1 0 0.886475 2.042268 1.300601 17 6 0 0.678471 -0.620325 1.546208 18 1 0 1.245022 0.129828 2.085428 19 1 0 0.910232 -1.626788 1.871119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574959 0.8107828 0.6888758 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74638 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30007 0.30522 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28022 -0.16927 0.37493 -0.15801 2 1PX 0.00949 0.07614 -0.03870 0.01535 -0.08771 3 1PY 0.00542 0.07249 -0.03899 0.06649 0.07887 4 1PZ 0.00376 0.03008 -0.01484 -0.00704 -0.07868 5 2 C 1S 0.03680 0.30302 -0.16224 0.15000 -0.36708 6 1PX 0.01454 -0.00726 0.01903 -0.15423 -0.04000 7 1PY 0.01571 0.10460 -0.04553 -0.00653 -0.01963 8 1PZ 0.00064 -0.03300 0.02462 -0.09604 -0.01960 9 3 C 1S 0.09727 0.38049 -0.12669 -0.27200 -0.30994 10 1PX 0.03426 -0.03687 0.04712 -0.15042 -0.04024 11 1PY 0.00677 0.03570 0.01153 -0.08262 0.18564 12 1PZ -0.00917 -0.04393 0.02568 -0.06012 -0.06058 13 4 C 1S 0.06818 0.38385 -0.10961 -0.27887 0.29212 14 1PX 0.02353 -0.01062 0.04869 -0.16611 -0.03750 15 1PY -0.01771 -0.05941 0.03622 -0.04587 0.19155 16 1PZ 0.00482 -0.00586 0.01387 -0.08309 -0.08854 17 5 C 1S 0.02354 0.30728 -0.15138 0.14491 0.38238 18 1PX 0.01037 0.03230 0.00478 -0.13179 0.03107 19 1PY -0.00767 -0.09034 0.05326 -0.10977 0.01350 20 1PZ 0.00674 0.04647 -0.01383 -0.05437 0.01746 21 6 C 1S 0.01505 0.27697 -0.16394 0.36627 0.17670 22 1PX 0.00851 0.09261 -0.04627 0.03903 0.04927 23 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 24 1PZ 0.00494 0.06168 -0.03268 0.03947 -0.00471 25 7 H 1S 0.00366 0.08045 -0.05197 0.14333 -0.06413 26 8 H 1S 0.01327 0.09190 -0.05030 0.03753 -0.16769 27 9 H 1S 0.00664 0.09598 -0.04538 0.03483 0.17744 28 10 H 1S 0.00299 0.07873 -0.04972 0.13847 0.07085 29 11 S 1S 0.62512 -0.05906 0.05838 0.03921 -0.00586 30 1PX -0.12196 -0.02340 -0.01404 0.03444 0.01739 31 1PY 0.01077 0.16715 0.42128 0.08141 -0.00054 32 1PZ -0.18345 0.09975 0.09828 -0.05427 -0.04742 33 1D 0 -0.02560 -0.00850 -0.03370 -0.01124 -0.00119 34 1D+1 0.01120 -0.00765 -0.00700 0.00485 0.00459 35 1D-1 0.04958 -0.02976 -0.05373 -0.00611 0.00755 36 1D+2 -0.08190 0.00797 -0.02460 -0.01970 -0.00526 37 1D-2 -0.00391 -0.01389 -0.03385 -0.00481 -0.00161 38 12 O 1S 0.39515 0.16900 0.59368 0.15448 0.03065 39 1PX 0.02488 -0.01492 0.04290 0.05873 -0.02197 40 1PY -0.23578 -0.03166 -0.17856 -0.06508 0.01466 41 1PZ 0.00752 0.03343 0.04033 -0.03084 0.00263 42 13 O 1S 0.47503 -0.28183 -0.47902 -0.02374 0.05899 43 1PX 0.02952 -0.02663 -0.03267 0.00838 0.00905 44 1PY 0.22484 -0.07529 -0.09060 0.00982 0.01410 45 1PZ 0.14901 -0.05979 -0.10117 -0.01354 -0.00149 46 14 C 1S 0.04406 0.20568 -0.00359 -0.33842 0.31401 47 1PX 0.00053 -0.05323 0.03960 0.04409 -0.08911 48 1PY -0.02948 -0.08544 0.00444 0.08567 -0.03172 49 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04007 50 15 H 1S 0.01078 0.06884 -0.00173 -0.11757 0.14626 51 16 H 1S 0.02620 0.08191 0.01765 -0.15042 0.09582 52 17 C 1S 0.09889 0.18263 -0.02663 -0.30872 -0.30685 53 1PX 0.00115 -0.08346 0.03496 0.07197 0.09602 54 1PY 0.01570 0.03644 0.01518 -0.05433 0.02755 55 1PZ -0.04587 -0.04854 0.01269 0.04141 0.04128 56 18 H 1S 0.04547 0.07305 0.00804 -0.13947 -0.09543 57 19 H 1S 0.03503 0.05693 -0.01691 -0.10554 -0.14017 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74638 -0.71335 1 1 C 1S 0.30185 0.27574 0.10340 -0.14677 0.19180 2 1PX 0.08468 -0.16802 -0.14117 0.00150 -0.04884 3 1PY -0.14293 0.05057 0.14544 0.10889 -0.12681 4 1PZ 0.09582 -0.12549 -0.13064 -0.02699 0.00519 5 2 C 1S 0.28027 -0.19860 -0.29883 0.04907 -0.12704 6 1PX -0.16263 -0.12122 -0.01987 0.15540 -0.18484 7 1PY -0.05312 -0.07512 0.18805 0.06581 -0.06202 8 1PZ -0.08802 -0.06447 -0.06072 0.09168 -0.09871 9 3 C 1S -0.13614 -0.18344 0.20366 0.16172 -0.13085 10 1PX -0.14828 0.22226 -0.01408 -0.04671 0.09429 11 1PY 0.01978 -0.00026 0.30594 -0.10009 0.13130 12 1PZ -0.08519 0.12749 -0.08085 0.02871 0.05404 13 4 C 1S 0.10893 -0.19987 0.21726 -0.14612 0.16042 14 1PX 0.13703 0.17437 0.10167 0.08225 -0.11980 15 1PY 0.14117 0.14453 -0.25721 -0.06317 0.03443 16 1PZ 0.04169 0.06551 0.14593 0.06734 -0.08915 17 5 C 1S -0.30082 -0.17145 -0.28634 -0.07347 0.10647 18 1PX 0.13938 -0.14436 0.05281 -0.15110 0.18568 19 1PY 0.06899 -0.04313 -0.17303 -0.07631 0.08889 20 1PZ 0.07018 -0.08813 0.08588 -0.08119 0.10133 21 6 C 1S -0.26370 0.30217 0.10916 0.16773 -0.18831 22 1PX -0.03374 -0.11954 -0.06541 -0.05366 0.07109 23 1PY -0.20567 -0.15404 -0.22694 0.06323 -0.09167 24 1PZ 0.03406 -0.03766 0.02125 -0.05290 0.07413 25 7 H 1S 0.15050 0.18172 0.05568 -0.11081 0.16352 26 8 H 1S 0.11609 -0.07446 -0.25268 0.02467 -0.06669 27 9 H 1S -0.12568 -0.06557 -0.24987 -0.04247 0.05752 28 10 H 1S -0.12728 0.19351 0.05824 0.12453 -0.15390 29 11 S 1S -0.04023 0.03300 -0.00704 -0.41629 -0.31019 30 1PX 0.01675 -0.03053 -0.00519 -0.01561 -0.02092 31 1PY 0.00276 -0.03432 0.01492 -0.00276 -0.00062 32 1PZ -0.05382 0.07899 -0.02601 -0.08778 -0.00340 33 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 34 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 35 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 36 1D+2 -0.00410 0.01051 0.00028 -0.00767 -0.00643 37 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 38 12 O 1S 0.05732 -0.05200 -0.03143 0.41799 0.29733 39 1PX -0.03519 -0.04907 0.00428 -0.07434 -0.01836 40 1PY 0.03713 0.03394 -0.03238 0.25302 0.15723 41 1PZ 0.00894 0.05784 -0.01114 -0.02192 -0.04159 42 13 O 1S 0.06569 -0.01848 -0.00119 0.40028 0.31370 43 1PX 0.00670 -0.00848 -0.00029 -0.03157 -0.03582 44 1PY 0.00565 -0.00714 0.00757 -0.14193 -0.15217 45 1PZ -0.01140 0.02219 -0.01051 -0.13646 -0.11186 46 14 C 1S 0.36726 0.27450 -0.15000 0.12089 -0.20911 47 1PX -0.01729 0.09130 -0.02562 0.14433 -0.10420 48 1PY -0.00274 0.05760 -0.17510 0.07438 -0.11820 49 1PZ -0.00294 0.05000 0.04927 0.02347 -0.07157 50 15 H 1S 0.16774 0.13582 -0.17389 0.08571 -0.13450 51 16 H 1S 0.15461 0.19283 -0.06935 0.12482 -0.16428 52 17 C 1S -0.33202 0.31786 -0.16512 -0.09022 0.23975 53 1PX 0.02959 0.09552 -0.07819 -0.16671 0.10614 54 1PY 0.00327 0.02340 0.14301 -0.01681 0.00502 55 1PZ 0.01044 0.05887 -0.08026 -0.02332 0.13812 56 18 H 1S -0.13517 0.20956 -0.07441 -0.10493 0.18001 57 19 H 1S -0.14842 0.15591 -0.17933 -0.06038 0.15027 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 1 1 C 1S -0.03729 -0.02565 0.18477 0.01427 -0.02106 2 1PX 0.25915 0.12194 -0.10270 -0.04046 -0.13827 3 1PY 0.22785 -0.24827 -0.12710 -0.01214 -0.11635 4 1PZ 0.11134 0.14845 -0.04241 0.07613 -0.02690 5 2 C 1S -0.00618 0.07845 -0.18115 -0.00657 -0.00805 6 1PX -0.11178 -0.19915 -0.05145 -0.07875 0.04885 7 1PY 0.22485 -0.20050 0.18752 0.05285 -0.05397 8 1PZ -0.12767 -0.07265 -0.10222 0.08100 0.08923 9 3 C 1S -0.10237 -0.02696 0.20187 0.05862 0.02357 10 1PX -0.15143 0.08167 0.16005 -0.10879 -0.12610 11 1PY 0.05266 0.27301 -0.03029 0.07566 0.08702 12 1PZ -0.09880 -0.01191 0.05994 0.20847 -0.02686 13 4 C 1S -0.09189 -0.02706 -0.21229 -0.01079 0.06875 14 1PX -0.11640 0.17192 -0.10944 -0.11270 -0.09376 15 1PY -0.15450 -0.16599 -0.14001 0.01968 -0.13606 16 1PZ -0.02312 0.17012 -0.05926 0.21457 0.02848 17 5 C 1S -0.00559 0.08366 0.17286 0.01084 0.01851 18 1PX -0.00721 -0.23845 -0.00780 -0.08592 0.04003 19 1PY -0.27424 0.02782 0.20116 0.05546 0.01581 20 1PZ 0.07677 -0.16295 -0.07574 0.05898 0.05470 21 6 C 1S -0.03856 -0.03063 -0.19098 -0.01698 -0.01871 22 1PX 0.30359 0.01602 0.14050 -0.04016 -0.10131 23 1PY 0.00768 0.30613 -0.03165 0.03908 0.03062 24 1PZ 0.20125 -0.07348 0.09190 0.05558 -0.04727 25 7 H 1S -0.25530 0.03184 0.21001 0.02027 0.12023 26 8 H 1S -0.17604 0.10697 -0.24345 -0.02846 0.06246 27 9 H 1S -0.18351 0.11601 0.24059 0.03693 -0.00007 28 10 H 1S -0.25326 0.02632 -0.21270 -0.00533 0.07162 29 11 S 1S 0.03069 -0.00736 0.01924 -0.00645 0.07336 30 1PX 0.00191 -0.06355 -0.04071 0.39725 0.22142 31 1PY -0.03496 0.00455 -0.02755 0.18213 -0.30996 32 1PZ 0.08731 0.08967 -0.00891 -0.21506 -0.00483 33 1D 0 0.00267 -0.00281 0.00171 0.01163 0.01552 34 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01177 35 1D-1 0.01245 0.01548 0.00857 -0.01635 0.06067 36 1D+2 0.00075 0.00395 0.00908 -0.03259 -0.01041 37 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02734 38 12 O 1S 0.01549 -0.02772 0.00325 -0.09494 0.27029 39 1PX -0.02266 -0.07666 -0.04002 0.45797 0.05666 40 1PY 0.06263 -0.00536 0.04533 -0.12513 0.48178 41 1PZ 0.09593 0.13687 0.01593 -0.15941 -0.00974 42 13 O 1S 0.00684 0.05620 -0.05053 0.08520 -0.25810 43 1PX 0.00314 -0.04401 -0.01651 0.29481 0.30324 44 1PY -0.02292 -0.05165 0.05078 0.00592 0.20714 45 1PZ 0.04020 0.00125 0.03772 -0.26837 0.35896 46 14 C 1S 0.06478 -0.05330 0.01711 0.04888 -0.03254 47 1PX 0.22165 0.17266 0.20514 -0.07225 0.13500 48 1PY 0.15028 -0.20797 0.29073 0.13074 -0.00032 49 1PZ 0.09523 0.21580 -0.00984 0.19768 0.06730 50 15 H 1S 0.07235 -0.22056 0.18063 0.03608 -0.04286 51 16 H 1S 0.19354 0.16452 0.10402 0.08797 0.09195 52 17 C 1S 0.06815 -0.05979 -0.02746 0.04066 -0.01660 53 1PX 0.25319 0.06631 -0.26019 -0.09832 0.07597 54 1PY 0.02642 0.32445 0.11953 0.11916 -0.06331 55 1PZ 0.14571 -0.02013 -0.21397 0.22744 0.09503 56 18 H 1S 0.18854 0.14153 -0.11887 0.11853 0.02528 57 19 H 1S 0.07797 -0.21224 -0.17338 -0.02484 0.06890 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03195 0.05396 -0.04950 0.00717 2 1PX -0.17858 0.24000 0.09802 0.12993 -0.09958 3 1PY -0.04144 0.11261 0.13236 0.02557 0.33997 4 1PZ -0.10187 0.12757 0.00213 0.02960 -0.01314 5 2 C 1S 0.02380 0.05965 -0.02715 0.05499 0.06995 6 1PX 0.18478 -0.11696 -0.03915 -0.06123 0.08361 7 1PY 0.06906 0.40578 0.02035 -0.12806 -0.03322 8 1PZ 0.10000 -0.17747 -0.07191 -0.05214 0.21985 9 3 C 1S 0.03934 0.04619 -0.03066 0.01777 -0.04985 10 1PX -0.21373 -0.15725 0.19038 0.15514 -0.01937 11 1PY -0.03503 -0.03198 -0.13913 0.07407 -0.14793 12 1PZ -0.14808 -0.08085 0.08453 0.01861 0.20629 13 4 C 1S 0.02343 -0.04404 -0.02537 -0.01002 -0.05467 14 1PX -0.17785 0.17306 0.15869 -0.01775 -0.13880 15 1PY -0.12362 0.06551 0.24159 -0.02057 0.22696 16 1PZ -0.05113 0.06960 0.03755 -0.13017 0.01360 17 5 C 1S 0.01944 -0.06579 0.01680 -0.06878 0.04246 18 1PX 0.14702 -0.06100 -0.08300 0.07929 0.08193 19 1PY 0.17245 0.40620 -0.01153 -0.10178 0.18473 20 1PZ 0.06734 -0.17333 -0.05847 0.00146 0.14730 21 6 C 1S -0.03621 -0.03055 0.01380 0.05908 0.02611 22 1PX -0.20470 -0.23907 0.18036 -0.03973 -0.03041 23 1PY -0.11157 -0.06664 -0.04191 0.00131 -0.28763 24 1PZ -0.09235 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0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.71420 42 13 O 1S 0.00000 1.87481 43 1PX 0.00000 0.00000 1.64452 44 1PY 0.00000 0.00000 0.00000 1.47307 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62952 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13724 47 1PX 0.00000 0.94312 48 1PY 0.00000 0.00000 1.02695 49 1PZ 0.00000 0.00000 0.00000 0.99425 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85257 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84886 52 17 C 1S 0.00000 1.12810 53 1PX 0.00000 0.00000 1.09153 54 1PY 0.00000 0.00000 0.00000 1.17044 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.13953 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82667 57 19 H 1S 0.00000 0.82640 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99534 3 1PY 1.00998 4 1PZ 0.94450 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06604 8 1PZ 1.05181 9 3 C 1S 1.09041 10 1PX 0.90026 11 1PY 0.93295 12 1PZ 0.88484 13 4 C 1S 1.08720 14 1PX 1.00767 15 1PY 0.98691 16 1PZ 1.06007 17 5 C 1S 1.10927 18 1PX 0.96208 19 1PY 1.04599 20 1PZ 0.96197 21 6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98569 24 1PZ 1.05508 25 7 H 1S 0.85745 26 8 H 1S 0.83821 27 9 H 1S 0.85648 28 10 H 1S 0.84640 29 11 S 1S 1.87477 30 1PX 0.83040 31 1PY 0.77142 32 1PZ 0.85480 33 1D 0 0.07088 34 1D+1 0.01593 35 1D-1 0.12715 36 1D+2 0.18495 37 1D-2 0.07816 38 12 O 1S 1.88458 39 1PX 1.62492 40 1PY 1.42175 41 1PZ 1.71420 42 13 O 1S 1.87481 43 1PX 1.64452 44 1PY 1.47307 45 1PZ 1.62952 46 14 C 1S 1.13724 47 1PX 0.94312 48 1PY 1.02695 49 1PZ 0.99425 50 15 H 1S 0.85257 51 16 H 1S 0.84886 52 17 C 1S 1.12810 53 1PX 1.09153 54 1PY 1.17044 55 1PZ 1.13953 56 18 H 1S 0.82667 57 19 H 1S 0.82640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058304 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079302 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209036 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808458 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645459 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621919 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101563 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852575 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529594 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826670 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826404 Mulliken atomic charges: 1 1 C -0.058304 2 C -0.243007 3 C 0.191532 4 C -0.141845 5 C -0.079302 6 C -0.209036 7 H 0.142550 8 H 0.161787 9 H 0.143522 10 H 0.153603 11 S 1.191542 12 O -0.645459 13 O -0.621919 14 C -0.101563 15 H 0.147425 16 H 0.151144 17 C -0.529594 18 H 0.173330 19 H 0.173596 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084246 2 C -0.081220 3 C 0.191532 4 C -0.141845 5 C 0.064220 6 C -0.055433 11 S 1.191542 12 O -0.645459 13 O -0.621919 14 C 0.197006 17 C -0.182668 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4345 Y= 1.3977 Z= 2.4960 Tot= 2.8935 N-N= 3.410629006725D+02 E-N=-6.107059131339D+02 KE=-3.438852799076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910256 2 O -1.097435 -1.073372 3 O -1.081539 -0.901431 4 O -1.015903 -1.014811 5 O -0.989772 -1.004421 6 O -0.902938 -0.910539 7 O -0.846324 -0.860947 8 O -0.773035 -0.778209 9 O -0.746384 -0.663260 10 O -0.713353 -0.678501 11 O -0.633005 -0.623533 12 O -0.610607 -0.581182 13 O -0.591275 -0.608804 14 O -0.564092 -0.457040 15 O -0.542220 -0.411876 16 O -0.534579 -0.438542 17 O -0.527148 -0.524041 18 O -0.517156 -0.439387 19 O -0.510293 -0.510901 20 O -0.496223 -0.483933 21 O -0.478662 -0.444158 22 O -0.454126 -0.442680 23 O -0.439595 -0.332740 24 O -0.433490 -0.429660 25 O -0.424427 -0.287659 26 O -0.399864 -0.381531 27 O -0.378283 -0.372104 28 O -0.341874 -0.293132 29 O -0.310619 -0.335614 30 V -0.035477 -0.293174 31 V -0.008123 -0.172487 32 V 0.022675 -0.138793 33 V 0.031838 -0.272278 34 V 0.045122 -0.197288 35 V 0.093208 -0.224307 36 V 0.104201 -0.046628 37 V 0.140918 -0.216702 38 V 0.143106 -0.210924 39 V 0.158652 -0.229722 40 V 0.169278 -0.198195 41 V 0.181683 -0.213861 42 V 0.187312 -0.207658 43 V 0.193702 -0.211950 44 V 0.206809 -0.223422 45 V 0.208163 -0.236796 46 V 0.212826 -0.253323 47 V 0.214347 -0.248387 48 V 0.214700 -0.242211 49 V 0.223190 -0.221077 50 V 0.224971 -0.220846 51 V 0.226754 -0.233531 52 V 0.233122 -0.242223 53 V 0.284588 -0.064575 54 V 0.294024 -0.120918 55 V 0.300066 -0.096017 56 V 0.305216 -0.103165 57 V 0.335993 -0.038832 Total kinetic energy from orbitals=-3.438852799076D+01 1|1|UNPC-JIAHAOXU-PC|FTS|RPM6|ZDO|C8H8O2S1|JIAHAO XU|09-Feb-2018|0||# opt=(calcfc,ts) freq pm6 geom=connectivity int=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.5424527777,-1.1114812271,0.2721 331186|C,1.4687363239,-1.3879503778,-0.5050915186|C,0.5060037865,-0.35 41362974,-0.8761497537|C,0.7385720256,0.9974957201,-0.3745619461|C,1.8 9835862,1.2220770924,0.4827962202|C,2.7652468779,0.2263024839,0.781304 1493|H,3.2648533055,-1.8822396619,0.5412336577|H,1.2859664139,-2.39351 92418,-0.8827907301|H,2.0420939659,2.2329925691,0.8652888369|H,3.63845 56138,0.3933055951,1.4081739726|S,-2.0608663734,-0.3417300795,0.269057 11|O,-1.8017182794,1.0806647482,0.4009098498|O,-1.7918653809,-1.418388 5507,1.1643574954|C,-0.1785163237,1.9927205846,-0.5771978362|H,-0.1370 873119,2.9336808997,-0.0420373589|H,-0.928619143,1.9759327819,-1.36035 23812|C,-0.64757292,-0.6848149966,-1.5458903656|H,-1.2285979988,0.0380 946703,-2.1064968021|H,-0.8493489797,-1.7038967123,-1.8508617181||Vers ion=IA32W-G09RevC.01|State=1-A|HF=-0.0054082|RMSD=7.056e-009|RMSF=4.72 8e-006|Dipole=0.165798,0.5329627,-0.992162|PG=C01 [X(C8H8O2S1)]||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 23:08:19 2018. 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=40/1,2,3; 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: H:\Yr3 Comp Lab\E3\E3 endo TS opt-frq-MO PM6.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5424527777,-1.1114812271,0.2721331186 C,0,1.4687363239,-1.3879503778,-0.5050915186 C,0,0.5060037865,-0.3541362974,-0.8761497537 C,0,0.7385720256,0.9974957201,-0.3745619461 C,0,1.89835862,1.2220770924,0.4827962202 C,0,2.7652468779,0.2263024839,0.7813041493 H,0,3.2648533055,-1.8822396619,0.5412336577 H,0,1.2859664139,-2.3935192418,-0.8827907301 H,0,2.0420939659,2.2329925691,0.8652888369 H,0,3.6384556138,0.3933055951,1.4081739726 S,0,-2.0608663734,-0.3417300795,0.26905711 O,0,-1.8017182794,1.0806647482,0.4009098498 O,0,-1.7918653809,-1.4183885507,1.1643574954 C,0,-0.1785163237,1.9927205846,-0.5771978362 H,0,-0.1370873119,2.9336808997,-0.0420373589 H,0,-0.928619143,1.9759327819,-1.3603523812 C,0,-0.64757292,-0.6848149966,-1.5458903656 H,0,-1.2285979988,0.0380946703,-2.1064968021 H,0,-0.8493489797,-1.7038967123,-1.8508617181 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(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.6573 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3684 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4259 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.3258 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.5456 calculate D2E/DX2 analytically ! ! R18 R(12,14) 2.1032 calculate D2E/DX2 analytically ! ! R19 R(12,15) 2.53 calculate D2E/DX2 analytically ! ! R20 R(12,16) 2.1601 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0846 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.662 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5736 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4497 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.586 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 88.6798 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 121.0341 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 125.686 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 120.5025 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 121.6828 calculate D2E/DX2 analytically ! ! A16 A(4,5,9) 116.9641 calculate D2E/DX2 analytically ! ! A17 A(6,5,9) 121.3502 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 120.2222 calculate D2E/DX2 analytically ! ! A19 A(1,6,10) 117.8898 calculate D2E/DX2 analytically ! ! A20 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 130.4728 calculate D2E/DX2 analytically ! ! A22 A(12,11,17) 96.1384 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 83.12 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 105.3053 calculate D2E/DX2 analytically ! ! A25 A(13,11,18) 129.5634 calculate D2E/DX2 analytically ! ! A26 A(4,12,11) 96.5155 calculate D2E/DX2 analytically ! ! A27 A(4,12,15) 48.9171 calculate D2E/DX2 analytically ! ! A28 A(4,12,16) 52.311 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 121.359 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 144.9973 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 113.8388 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 44.5805 calculate D2E/DX2 analytically ! ! A33 A(4,14,15) 122.2043 calculate D2E/DX2 analytically ! ! A34 A(4,14,16) 123.9991 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 113.3671 calculate D2E/DX2 analytically ! ! A36 A(3,17,11) 95.41 calculate D2E/DX2 analytically ! ! A37 A(3,17,18) 122.7944 calculate D2E/DX2 analytically ! ! A38 A(3,17,19) 121.3448 calculate D2E/DX2 analytically ! ! A39 A(11,17,19) 104.2061 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8427 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2444 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4663 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4466 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0882 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4893 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7908 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2132 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1757 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.1145 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9078 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9691 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1681 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -131.6376 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -174.0866 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,5) 171.6856 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,12) 41.2161 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,14) -1.2329 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,11) 107.5593 calculate D2E/DX2 analytically ! ! D20 D(2,3,17,18) -160.3487 calculate D2E/DX2 analytically ! ! D21 D(2,3,17,19) -2.7029 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,11) -65.0915 calculate D2E/DX2 analytically ! ! D23 D(4,3,17,18) 27.0006 calculate D2E/DX2 analytically ! ! D24 D(4,3,17,19) -175.3536 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 1.9536 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -178.6603 calculate D2E/DX2 analytically ! ! D27 D(12,4,5,6) 112.5019 calculate D2E/DX2 analytically ! ! D28 D(12,4,5,9) -68.112 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,6) 174.9113 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,9) -5.7026 calculate D2E/DX2 analytically ! ! D31 D(3,4,12,11) 13.9898 calculate D2E/DX2 analytically ! ! D32 D(3,4,12,15) -159.8435 calculate D2E/DX2 analytically ! ! D33 D(3,4,12,16) -101.2127 calculate D2E/DX2 analytically ! ! D34 D(5,4,12,11) -110.2812 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,15) 75.8855 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,16) 134.5162 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 166.4887 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) -21.5376 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -6.2589 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) 165.7148 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -1.3373 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 179.1024 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 179.3034 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -0.2568 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,4) 82.8251 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,14) 102.0916 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 90.94 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) 134.3423 calculate D2E/DX2 analytically ! ! D49 D(17,11,12,4) -33.3272 calculate D2E/DX2 analytically ! ! D50 D(17,11,12,14) -14.0608 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,15) -25.2123 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,16) 18.1899 calculate D2E/DX2 analytically ! ! D53 D(18,11,12,4) -54.9404 calculate D2E/DX2 analytically ! ! D54 D(18,11,12,14) -35.674 calculate D2E/DX2 analytically ! ! D55 D(18,11,12,15) -46.8255 calculate D2E/DX2 analytically ! ! D56 D(18,11,12,16) -3.4233 calculate D2E/DX2 analytically ! ! D57 D(12,11,17,3) 63.6127 calculate D2E/DX2 analytically ! ! D58 D(12,11,17,19) -172.1258 calculate D2E/DX2 analytically ! ! D59 D(13,11,17,3) -71.3194 calculate D2E/DX2 analytically ! ! D60 D(13,11,17,19) 52.9421 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 2.542453 -1.111481 0.272133 2 6 0 1.468736 -1.387950 -0.505092 3 6 0 0.506004 -0.354136 -0.876150 4 6 0 0.738572 0.997496 -0.374562 5 6 0 1.898359 1.222077 0.482796 6 6 0 2.765247 0.226302 0.781304 7 1 0 3.264853 -1.882240 0.541234 8 1 0 1.285966 -2.393519 -0.882791 9 1 0 2.042094 2.232993 0.865289 10 1 0 3.638456 0.393306 1.408174 11 16 0 -2.060866 -0.341730 0.269057 12 8 0 -1.801718 1.080665 0.400910 13 8 0 -1.791865 -1.418389 1.164357 14 6 0 -0.178516 1.992721 -0.577198 15 1 0 -0.137087 2.933681 -0.042037 16 1 0 -0.928619 1.975933 -1.360352 17 6 0 -0.647573 -0.684815 -1.545890 18 1 0 -1.228598 0.038095 -2.106497 19 1 0 -0.849349 -1.703897 -1.850862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457488 1.460585 0.000000 4 C 2.849559 2.498105 1.460338 0.000000 5 C 2.429965 2.823604 2.503964 1.459659 0.000000 6 C 1.448640 2.437533 2.861510 2.457270 1.353576 7 H 1.090113 2.136622 3.457648 3.938738 3.392271 8 H 2.134532 1.089601 2.183453 3.472308 3.913105 9 H 3.433322 3.913810 3.476409 2.182396 1.090372 10 H 2.180870 3.397225 3.948298 3.457241 2.138019 11 S 4.667234 3.761912 2.810778 3.169326 4.262234 12 O 4.867639 4.196519 3.002518 2.657320 3.703684 13 O 4.435828 3.663265 3.252154 3.822026 4.588501 14 C 4.214393 3.761326 2.462860 1.368424 2.455787 15 H 4.862301 4.633528 3.452398 2.150852 2.710734 16 H 4.923969 4.218352 2.778816 2.169942 3.457933 17 C 3.696420 2.460981 1.374278 2.474586 3.772741 18 H 4.604371 3.445826 2.162508 2.791023 4.228961 19 H 4.045044 2.698970 2.146834 3.463882 4.642971 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438161 2.491033 0.000000 9 H 2.134668 4.305263 5.003211 0.000000 10 H 1.087819 2.463589 4.306869 2.495505 0.000000 11 S 4.886351 5.550724 4.091196 4.880468 5.858339 12 O 4.661738 5.871000 4.821995 4.039604 5.575171 13 O 4.859939 5.116038 3.822924 5.302949 5.729753 14 C 3.692086 5.303112 4.634350 2.658874 4.590109 15 H 4.053558 5.925073 5.577724 2.462323 4.776122 16 H 4.614385 6.007224 4.921846 3.720846 5.570244 17 C 4.230048 4.593146 2.664197 4.643457 5.315908 18 H 4.932100 5.557811 3.705838 4.934219 6.013925 19 H 4.870243 4.762414 2.443832 5.589008 5.929584 11 12 13 14 15 11 S 0.000000 12 O 1.451809 0.000000 13 O 1.425874 2.613086 0.000000 14 C 3.115935 2.103170 4.155909 0.000000 15 H 3.811302 2.529994 4.809801 1.083291 0.000000 16 H 3.050987 2.160058 4.317496 1.084558 1.811562 17 C 2.325756 2.870366 3.031993 2.885754 3.951668 18 H 2.545622 2.775339 3.624514 2.694808 3.719920 19 H 2.795949 3.705572 3.171971 3.967016 5.028547 16 17 18 19 16 H 0.000000 17 C 2.681975 0.000000 18 H 2.098079 1.083729 0.000000 19 H 3.713223 1.082704 1.801031 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 -2.515438 -1.171168 -0.231159 2 6 0 -1.427660 -1.401985 0.541396 3 6 0 -0.489607 -0.335106 0.880712 4 6 0 -0.762845 0.998602 0.352365 5 6 0 -1.936001 1.173527 -0.498348 6 6 0 -2.778605 0.148795 -0.766883 7 1 0 -3.219369 -1.966536 -0.476551 8 1 0 -1.214595 -2.393861 0.938908 9 1 0 -2.110233 2.171679 -0.901145 10 1 0 -3.661653 0.278819 -1.388710 11 16 0 2.065458 -0.279498 -0.289342 12 8 0 1.767129 1.132293 -0.449326 13 8 0 1.817224 -1.382204 -1.158558 14 6 0 0.129079 2.022027 0.524580 15 1 0 0.057593 2.949652 -0.030326 16 1 0 0.886475 2.042268 1.300601 17 6 0 0.678471 -0.620325 1.546208 18 1 0 1.245022 0.129828 2.085428 19 1 0 0.910232 -1.626788 1.871119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574959 0.8107828 0.6888758 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753489421315 -2.213186225333 -0.436827562121 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 -2.697886226755 -2.649368124061 1.023090586173 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 -0.925222548645 -0.633258961638 1.664304004033 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 -1.441568024577 1.887084314679 0.665872669936 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 -3.658511178676 2.217644566688 -0.941740705005 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 -5.250801906997 0.281181050948 -1.449199778604 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 -6.083724822515 -3.716215012936 -0.900551131978 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 -2.295252667760 -4.523742567937 1.774278294046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.987762747897 4.103878870867 -1.702917587629 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 H10 Shell 10 S 6 bf 28 - 28 -6.919521959174 0.526891806612 -2.624281371577 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 S11 Shell 11 SPD 6 bf 29 - 37 3.903150575361 -0.528174848220 -0.546777013414 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 O12 Shell 12 SP 6 bf 38 - 41 3.339389522721 2.139723978083 -0.849103021511 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 O13 Shell 13 SP 6 bf 42 - 45 3.434056271368 -2.611987338348 -2.189357752931 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 C14 Shell 14 SP 6 bf 46 - 49 0.243924427165 3.821076561904 0.991312716189 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 H15 Shell 15 S 6 bf 50 - 50 0.108834245673 5.574033989161 -0.057307730169 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.675194928799 3.859327542078 2.457780498588 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 C17 Shell 17 SP 6 bf 52 - 55 1.282124257387 -1.172244164927 2.921909404401 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 H18 Shell 18 S 6 bf 56 - 56 2.352751280305 0.245339634816 3.940887189241 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.720089918559 -3.074183918592 3.535902239619 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 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0629006725 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the checkpoint file: H:\Yr3 Comp Lab\E3\E3 endo TS opt-frq-MO PM6.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.540824618827E-02 A.U. after 2 cycles Convg = 0.9116D-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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=832473. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74638 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28459 0.29402 Alpha virt. eigenvalues -- 0.30007 0.30522 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28022 -0.16927 0.37493 -0.15801 2 1PX 0.00949 0.07614 -0.03870 0.01535 -0.08771 3 1PY 0.00542 0.07249 -0.03899 0.06649 0.07887 4 1PZ 0.00376 0.03008 -0.01484 -0.00704 -0.07868 5 2 C 1S 0.03680 0.30302 -0.16224 0.15000 -0.36708 6 1PX 0.01454 -0.00726 0.01903 -0.15423 -0.04000 7 1PY 0.01571 0.10460 -0.04553 -0.00653 -0.01963 8 1PZ 0.00064 -0.03300 0.02462 -0.09604 -0.01960 9 3 C 1S 0.09727 0.38049 -0.12669 -0.27200 -0.30994 10 1PX 0.03426 -0.03687 0.04712 -0.15042 -0.04024 11 1PY 0.00677 0.03570 0.01153 -0.08262 0.18564 12 1PZ -0.00917 -0.04393 0.02568 -0.06012 -0.06058 13 4 C 1S 0.06818 0.38385 -0.10961 -0.27887 0.29212 14 1PX 0.02353 -0.01062 0.04869 -0.16611 -0.03750 15 1PY -0.01771 -0.05941 0.03622 -0.04587 0.19155 16 1PZ 0.00482 -0.00586 0.01387 -0.08309 -0.08854 17 5 C 1S 0.02354 0.30728 -0.15138 0.14491 0.38238 18 1PX 0.01037 0.03230 0.00478 -0.13179 0.03107 19 1PY -0.00767 -0.09034 0.05326 -0.10977 0.01350 20 1PZ 0.00674 0.04647 -0.01383 -0.05437 0.01746 21 6 C 1S 0.01505 0.27697 -0.16394 0.36627 0.17670 22 1PX 0.00851 0.09261 -0.04627 0.03903 0.04927 23 1PY -0.00031 -0.00293 0.00635 -0.04769 0.13499 24 1PZ 0.00494 0.06168 -0.03268 0.03947 -0.00471 25 7 H 1S 0.00366 0.08045 -0.05197 0.14333 -0.06413 26 8 H 1S 0.01327 0.09190 -0.05030 0.03753 -0.16769 27 9 H 1S 0.00664 0.09598 -0.04538 0.03483 0.17744 28 10 H 1S 0.00299 0.07873 -0.04972 0.13847 0.07085 29 11 S 1S 0.62512 -0.05906 0.05838 0.03921 -0.00586 30 1PX -0.12196 -0.02340 -0.01404 0.03444 0.01739 31 1PY 0.01077 0.16715 0.42128 0.08141 -0.00054 32 1PZ -0.18345 0.09975 0.09828 -0.05427 -0.04742 33 1D 0 -0.02560 -0.00850 -0.03370 -0.01124 -0.00119 34 1D+1 0.01120 -0.00765 -0.00700 0.00485 0.00459 35 1D-1 0.04958 -0.02976 -0.05373 -0.00611 0.00755 36 1D+2 -0.08190 0.00797 -0.02460 -0.01970 -0.00526 37 1D-2 -0.00391 -0.01389 -0.03385 -0.00481 -0.00161 38 12 O 1S 0.39515 0.16900 0.59368 0.15448 0.03065 39 1PX 0.02488 -0.01492 0.04290 0.05873 -0.02197 40 1PY -0.23578 -0.03166 -0.17856 -0.06508 0.01466 41 1PZ 0.00752 0.03343 0.04033 -0.03084 0.00263 42 13 O 1S 0.47503 -0.28183 -0.47902 -0.02374 0.05899 43 1PX 0.02952 -0.02663 -0.03267 0.00838 0.00905 44 1PY 0.22484 -0.07529 -0.09060 0.00982 0.01410 45 1PZ 0.14901 -0.05979 -0.10117 -0.01354 -0.00149 46 14 C 1S 0.04406 0.20568 -0.00359 -0.33842 0.31401 47 1PX 0.00053 -0.05323 0.03960 0.04409 -0.08911 48 1PY -0.02948 -0.08544 0.00444 0.08567 -0.03172 49 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04007 50 15 H 1S 0.01078 0.06884 -0.00173 -0.11757 0.14626 51 16 H 1S 0.02620 0.08191 0.01765 -0.15042 0.09582 52 17 C 1S 0.09889 0.18263 -0.02663 -0.30872 -0.30685 53 1PX 0.00115 -0.08346 0.03496 0.07197 0.09602 54 1PY 0.01570 0.03644 0.01518 -0.05433 0.02755 55 1PZ -0.04587 -0.04854 0.01269 0.04141 0.04128 56 18 H 1S 0.04547 0.07305 0.00804 -0.13947 -0.09543 57 19 H 1S 0.03503 0.05693 -0.01691 -0.10554 -0.14017 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74638 -0.71335 1 1 C 1S 0.30185 0.27574 0.10340 -0.14677 0.19180 2 1PX 0.08468 -0.16802 -0.14117 0.00150 -0.04884 3 1PY -0.14293 0.05057 0.14544 0.10889 -0.12681 4 1PZ 0.09582 -0.12549 -0.13064 -0.02699 0.00519 5 2 C 1S 0.28027 -0.19860 -0.29883 0.04907 -0.12704 6 1PX -0.16263 -0.12122 -0.01987 0.15540 -0.18484 7 1PY -0.05312 -0.07512 0.18805 0.06581 -0.06202 8 1PZ -0.08802 -0.06447 -0.06072 0.09168 -0.09871 9 3 C 1S -0.13614 -0.18344 0.20366 0.16172 -0.13085 10 1PX -0.14828 0.22226 -0.01408 -0.04671 0.09429 11 1PY 0.01978 -0.00026 0.30594 -0.10009 0.13130 12 1PZ -0.08519 0.12749 -0.08085 0.02871 0.05404 13 4 C 1S 0.10893 -0.19987 0.21726 -0.14612 0.16042 14 1PX 0.13703 0.17437 0.10167 0.08225 -0.11980 15 1PY 0.14117 0.14453 -0.25721 -0.06317 0.03443 16 1PZ 0.04169 0.06551 0.14593 0.06734 -0.08915 17 5 C 1S -0.30082 -0.17145 -0.28634 -0.07347 0.10647 18 1PX 0.13938 -0.14436 0.05281 -0.15110 0.18568 19 1PY 0.06899 -0.04313 -0.17303 -0.07631 0.08889 20 1PZ 0.07018 -0.08813 0.08588 -0.08119 0.10133 21 6 C 1S -0.26370 0.30217 0.10916 0.16773 -0.18831 22 1PX -0.03374 -0.11954 -0.06541 -0.05366 0.07109 23 1PY -0.20567 -0.15404 -0.22694 0.06323 -0.09167 24 1PZ 0.03406 -0.03766 0.02125 -0.05290 0.07413 25 7 H 1S 0.15050 0.18172 0.05568 -0.11081 0.16352 26 8 H 1S 0.11609 -0.07446 -0.25268 0.02467 -0.06669 27 9 H 1S -0.12568 -0.06557 -0.24987 -0.04248 0.05752 28 10 H 1S -0.12728 0.19351 0.05824 0.12453 -0.15390 29 11 S 1S -0.04023 0.03300 -0.00704 -0.41629 -0.31019 30 1PX 0.01675 -0.03053 -0.00519 -0.01561 -0.02092 31 1PY 0.00276 -0.03432 0.01492 -0.00276 -0.00062 32 1PZ -0.05382 0.07899 -0.02601 -0.08778 -0.00340 33 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 34 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 35 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 36 1D+2 -0.00410 0.01051 0.00028 -0.00767 -0.00643 37 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 38 12 O 1S 0.05732 -0.05200 -0.03143 0.41799 0.29733 39 1PX -0.03519 -0.04907 0.00428 -0.07434 -0.01836 40 1PY 0.03713 0.03394 -0.03238 0.25302 0.15723 41 1PZ 0.00894 0.05784 -0.01114 -0.02192 -0.04159 42 13 O 1S 0.06569 -0.01848 -0.00119 0.40028 0.31370 43 1PX 0.00670 -0.00848 -0.00029 -0.03157 -0.03582 44 1PY 0.00565 -0.00714 0.00757 -0.14193 -0.15217 45 1PZ -0.01140 0.02219 -0.01051 -0.13646 -0.11186 46 14 C 1S 0.36726 0.27450 -0.15000 0.12089 -0.20911 47 1PX -0.01729 0.09130 -0.02562 0.14433 -0.10420 48 1PY -0.00274 0.05760 -0.17510 0.07438 -0.11820 49 1PZ -0.00294 0.05000 0.04927 0.02347 -0.07157 50 15 H 1S 0.16774 0.13582 -0.17389 0.08571 -0.13450 51 16 H 1S 0.15461 0.19283 -0.06935 0.12482 -0.16428 52 17 C 1S -0.33202 0.31786 -0.16512 -0.09022 0.23975 53 1PX 0.02959 0.09552 -0.07819 -0.16671 0.10614 54 1PY 0.00327 0.02340 0.14301 -0.01681 0.00502 55 1PZ 0.01044 0.05887 -0.08026 -0.02332 0.13812 56 18 H 1S -0.13517 0.20956 -0.07441 -0.10493 0.18001 57 19 H 1S -0.14842 0.15591 -0.17933 -0.06038 0.15027 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54222 1 1 C 1S -0.03729 -0.02565 0.18477 0.01427 -0.02106 2 1PX 0.25915 0.12194 -0.10270 -0.04046 -0.13827 3 1PY 0.22785 -0.24827 -0.12710 -0.01214 -0.11635 4 1PZ 0.11134 0.14845 -0.04241 0.07613 -0.02690 5 2 C 1S -0.00618 0.07845 -0.18115 -0.00657 -0.00805 6 1PX -0.11178 -0.19915 -0.05145 -0.07875 0.04885 7 1PY 0.22485 -0.20050 0.18752 0.05285 -0.05397 8 1PZ -0.12767 -0.07265 -0.10222 0.08100 0.08923 9 3 C 1S -0.10237 -0.02696 0.20187 0.05862 0.02357 10 1PX -0.15143 0.08167 0.16005 -0.10879 -0.12610 11 1PY 0.05266 0.27301 -0.03029 0.07566 0.08702 12 1PZ -0.09880 -0.01191 0.05994 0.20847 -0.02686 13 4 C 1S -0.09189 -0.02706 -0.21229 -0.01079 0.06875 14 1PX -0.11640 0.17192 -0.10944 -0.11270 -0.09376 15 1PY -0.15450 -0.16599 -0.14001 0.01968 -0.13606 16 1PZ -0.02312 0.17012 -0.05926 0.21457 0.02848 17 5 C 1S -0.00559 0.08366 0.17286 0.01084 0.01851 18 1PX -0.00721 -0.23845 -0.00780 -0.08592 0.04003 19 1PY -0.27424 0.02782 0.20116 0.05546 0.01581 20 1PZ 0.07677 -0.16295 -0.07574 0.05898 0.05470 21 6 C 1S -0.03856 -0.03063 -0.19098 -0.01698 -0.01871 22 1PX 0.30359 0.01602 0.14050 -0.04016 -0.10131 23 1PY 0.00768 0.30613 -0.03165 0.03908 0.03062 24 1PZ 0.20125 -0.07348 0.09190 0.05558 -0.04727 25 7 H 1S -0.25530 0.03184 0.21001 0.02027 0.12023 26 8 H 1S -0.17604 0.10697 -0.24345 -0.02846 0.06246 27 9 H 1S -0.18351 0.11601 0.24059 0.03693 -0.00007 28 10 H 1S -0.25326 0.02632 -0.21270 -0.00533 0.07162 29 11 S 1S 0.03069 -0.00736 0.01924 -0.00645 0.07336 30 1PX 0.00191 -0.06355 -0.04071 0.39725 0.22142 31 1PY -0.03496 0.00455 -0.02755 0.18213 -0.30996 32 1PZ 0.08731 0.08967 -0.00891 -0.21506 -0.00483 33 1D 0 0.00267 -0.00281 0.00171 0.01163 0.01552 34 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01177 35 1D-1 0.01245 0.01548 0.00857 -0.01635 0.06067 36 1D+2 0.00075 0.00395 0.00908 -0.03259 -0.01041 37 1D-2 0.00188 -0.00698 0.00373 0.00077 0.02734 38 12 O 1S 0.01549 -0.02772 0.00325 -0.09494 0.27029 39 1PX -0.02266 -0.07666 -0.04002 0.45797 0.05666 40 1PY 0.06263 -0.00536 0.04533 -0.12513 0.48178 41 1PZ 0.09593 0.13687 0.01593 -0.15941 -0.00974 42 13 O 1S 0.00684 0.05620 -0.05053 0.08520 -0.25810 43 1PX 0.00314 -0.04401 -0.01651 0.29481 0.30324 44 1PY -0.02292 -0.05165 0.05078 0.00592 0.20714 45 1PZ 0.04020 0.00125 0.03772 -0.26837 0.35896 46 14 C 1S 0.06478 -0.05330 0.01711 0.04888 -0.03254 47 1PX 0.22165 0.17266 0.20514 -0.07225 0.13500 48 1PY 0.15028 -0.20797 0.29073 0.13074 -0.00032 49 1PZ 0.09523 0.21580 -0.00984 0.19768 0.06730 50 15 H 1S 0.07235 -0.22056 0.18063 0.03608 -0.04286 51 16 H 1S 0.19354 0.16452 0.10402 0.08797 0.09195 52 17 C 1S 0.06815 -0.05979 -0.02746 0.04066 -0.01660 53 1PX 0.25319 0.06631 -0.26019 -0.09832 0.07597 54 1PY 0.02642 0.32445 0.11953 0.11916 -0.06331 55 1PZ 0.14571 -0.02013 -0.21397 0.22744 0.09503 56 18 H 1S 0.18854 0.14153 -0.11887 0.11853 0.02528 57 19 H 1S 0.07797 -0.21224 -0.17338 -0.02484 0.06890 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03195 0.05396 -0.04950 0.00717 2 1PX -0.17858 0.24000 0.09802 0.12993 -0.09958 3 1PY -0.04144 0.11261 0.13236 0.02557 0.33997 4 1PZ -0.10187 0.12757 0.00213 0.02960 -0.01314 5 2 C 1S 0.02380 0.05965 -0.02715 0.05499 0.06995 6 1PX 0.18478 -0.11696 -0.03915 -0.06123 0.08361 7 1PY 0.06906 0.40578 0.02035 -0.12806 -0.03322 8 1PZ 0.10000 -0.17747 -0.07191 -0.05214 0.21985 9 3 C 1S 0.03934 0.04619 -0.03066 0.01777 -0.04985 10 1PX -0.21373 -0.15725 0.19038 0.15514 -0.01937 11 1PY -0.03503 -0.03198 -0.13913 0.07407 -0.14793 12 1PZ -0.14808 -0.08085 0.08453 0.01861 0.20629 13 4 C 1S 0.02343 -0.04404 -0.02537 -0.01002 -0.05467 14 1PX -0.17785 0.17306 0.15869 -0.01775 -0.13880 15 1PY -0.12362 0.06551 0.24159 -0.02057 0.22696 16 1PZ -0.05113 0.06960 0.03755 -0.13017 0.01360 17 5 C 1S 0.01944 -0.06579 0.01680 -0.06878 0.04246 18 1PX 0.14702 -0.06100 -0.08300 0.07929 0.08193 19 1PY 0.17245 0.40620 -0.01153 -0.10178 0.18473 20 1PZ 0.06734 -0.17333 -0.05847 0.00146 0.14730 21 6 C 1S -0.03621 -0.03055 0.01380 0.05908 0.02611 22 1PX -0.20470 -0.23907 0.18036 -0.03973 -0.03041 23 1PY -0.11157 -0.06664 -0.04191 0.00131 -0.28763 24 1PZ -0.09235 -0.14952 0.11775 -0.08937 0.20260 25 7 H 1S 0.11419 -0.17802 -0.09174 -0.11137 -0.13533 26 8 H 1S 0.02129 -0.29558 -0.05236 0.08179 0.12640 27 9 H 1S 0.09225 0.29310 0.02059 -0.10801 0.09918 28 10 H 1S 0.13030 0.17877 -0.15480 0.09508 -0.07943 29 11 S 1S 0.07587 -0.00171 0.08341 0.05279 -0.02531 30 1PX 0.04408 0.00837 0.24952 0.12813 -0.11598 31 1PY 0.07954 -0.05552 -0.06334 -0.05515 -0.05342 32 1PZ 0.34087 -0.00666 0.24292 0.13848 -0.02360 33 1D 0 -0.04884 0.00615 -0.04653 -0.01239 0.00821 34 1D+1 -0.01743 0.00050 -0.03383 -0.02080 0.01473 35 1D-1 0.01006 0.00270 0.02943 0.00887 0.02582 36 1D+2 -0.04061 0.00253 -0.05453 -0.01552 0.00854 37 1D-2 -0.00600 0.00169 0.00103 0.00289 0.00701 38 12 O 1S -0.08602 0.05095 0.05633 0.05411 0.03582 39 1PX 0.12499 -0.02940 0.23431 0.11544 -0.12706 40 1PY -0.12776 0.06869 0.09123 0.10295 0.05872 41 1PZ 0.40017 -0.05104 0.28499 0.05759 0.02353 42 13 O 1S 0.20936 -0.04090 0.06800 0.02765 -0.06069 43 1PX -0.03620 0.02997 0.24977 0.14111 -0.10621 44 1PY -0.37229 0.03615 -0.27039 -0.14029 0.12735 45 1PZ 0.02243 0.05637 0.17388 0.10489 0.08066 46 14 C 1S -0.02745 -0.02140 0.01515 -0.03232 -0.04340 47 1PX 0.13817 -0.11007 -0.10607 -0.15903 0.01861 48 1PY 0.10666 -0.08613 -0.26417 0.25766 -0.12945 49 1PZ 0.09376 -0.08808 0.07900 -0.37962 0.16344 50 15 H 1S 0.01236 -0.01759 -0.18775 0.29802 -0.17264 51 16 H 1S 0.12412 -0.11251 -0.01216 -0.27501 0.09306 52 17 C 1S -0.06367 0.02052 -0.01739 0.02974 -0.02588 53 1PX 0.20507 0.13059 -0.18675 -0.00446 -0.06036 54 1PY 0.00268 0.02103 -0.13435 0.43056 0.38971 55 1PZ 0.02518 0.09359 -0.20410 -0.08180 0.05954 56 18 H 1S 0.07347 0.09706 -0.20743 0.17901 0.18918 57 19 H 1S 0.00469 0.02795 0.00583 -0.28431 -0.27234 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 -0.03049 -0.00688 0.01487 0.00818 2 1PX -0.11074 0.28661 -0.07798 -0.02819 -0.05023 3 1PY -0.03924 0.07560 0.01360 0.31419 0.07622 4 1PZ 0.32506 0.08948 0.24440 -0.01784 0.02509 5 2 C 1S 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1PX 1.06236 23 1PY 0.98569 24 1PZ 1.05508 25 7 H 1S 0.85745 26 8 H 1S 0.83821 27 9 H 1S 0.85648 28 10 H 1S 0.84640 29 11 S 1S 1.87477 30 1PX 0.83040 31 1PY 0.77142 32 1PZ 0.85480 33 1D 0 0.07088 34 1D+1 0.01593 35 1D-1 0.12715 36 1D+2 0.18495 37 1D-2 0.07816 38 12 O 1S 1.88458 39 1PX 1.62492 40 1PY 1.42175 41 1PZ 1.71420 42 13 O 1S 1.87481 43 1PX 1.64452 44 1PY 1.47307 45 1PZ 1.62952 46 14 C 1S 1.13724 47 1PX 0.94312 48 1PY 1.02695 49 1PZ 0.99425 50 15 H 1S 0.85257 51 16 H 1S 0.84886 52 17 C 1S 1.12810 53 1PX 1.09153 54 1PY 1.17044 55 1PZ 1.13953 56 18 H 1S 0.82667 57 19 H 1S 0.82640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058304 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079302 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209036 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838213 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808458 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645459 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621919 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101563 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852575 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848856 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529594 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826670 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 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826404 Mulliken atomic charges: 1 1 C -0.058304 2 C -0.243007 3 C 0.191532 4 C -0.141845 5 C -0.079302 6 C -0.209036 7 H 0.142550 8 H 0.161787 9 H 0.143522 10 H 0.153603 11 S 1.191542 12 O -0.645459 13 O -0.621919 14 C -0.101563 15 H 0.147425 16 H 0.151144 17 C -0.529594 18 H 0.173330 19 H 0.173596 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084246 2 C -0.081220 3 C 0.191532 4 C -0.141845 5 C 0.064220 6 C -0.055433 11 S 1.191542 12 O -0.645459 13 O -0.621919 14 C 0.197006 17 C -0.182668 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.092167 2 C -0.377272 3 C 0.421734 4 C -0.389183 5 C 0.002218 6 C -0.388787 7 H 0.172870 8 H 0.181019 9 H 0.161274 10 H 0.194629 11 S 1.084000 12 O -0.518737 13 O -0.584842 14 C 0.035223 15 H 0.187678 16 H 0.133663 17 C -0.820241 18 H 0.186401 19 H 0.226176 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.265037 2 C -0.196253 3 C 0.421734 4 C -0.389183 5 C 0.163492 6 C -0.194158 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 1.084000 12 O -0.518737 13 O -0.584842 14 C 0.356564 15 H 0.000000 16 H 0.000000 17 C -0.407664 18 H 0.000000 19 H 0.000000 Sum of APT charges= -0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4345 Y= 1.3977 Z= 2.4960 Tot= 2.8935 N-N= 3.410629006725D+02 E-N=-6.107059131254D+02 KE=-3.438852799121D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166869 -0.910256 2 O -1.097435 -1.073372 3 O -1.081539 -0.901431 4 O -1.015903 -1.014811 5 O -0.989772 -1.004421 6 O -0.902938 -0.910539 7 O -0.846324 -0.860947 8 O -0.773035 -0.778209 9 O -0.746384 -0.663260 10 O -0.713353 -0.678501 11 O -0.633005 -0.623533 12 O -0.610607 -0.581182 13 O -0.591275 -0.608804 14 O -0.564092 -0.457040 15 O -0.542220 -0.411876 16 O -0.534579 -0.438542 17 O -0.527148 -0.524041 18 O -0.517156 -0.439387 19 O -0.510293 -0.510901 20 O -0.496223 -0.483933 21 O -0.478662 -0.444158 22 O -0.454126 -0.442680 23 O -0.439595 -0.332740 24 O -0.433490 -0.429660 25 O -0.424427 -0.287659 26 O -0.399864 -0.381531 27 O -0.378283 -0.372104 28 O -0.341874 -0.293132 29 O -0.310619 -0.335614 30 V -0.035477 -0.293174 31 V -0.008123 -0.172487 32 V 0.022675 -0.138793 33 V 0.031838 -0.272278 34 V 0.045122 -0.197288 35 V 0.093208 -0.224307 36 V 0.104201 -0.046628 37 V 0.140918 -0.216702 38 V 0.143106 -0.210924 39 V 0.158652 -0.229722 40 V 0.169278 -0.198195 41 V 0.181683 -0.213861 42 V 0.187312 -0.207658 43 V 0.193702 -0.211950 44 V 0.206809 -0.223422 45 V 0.208163 -0.236796 46 V 0.212826 -0.253323 47 V 0.214347 -0.248387 48 V 0.214700 -0.242211 49 V 0.223190 -0.221077 50 V 0.224971 -0.220846 51 V 0.226754 -0.233531 52 V 0.233122 -0.242223 53 V 0.284588 -0.064575 54 V 0.294024 -0.120918 55 V 0.300066 -0.096017 56 V 0.305216 -0.103165 57 V 0.335993 -0.038832 Total kinetic energy from orbitals=-3.438852799121D+01 Exact polarizability: 132.269 0.508 127.170 18.906 -2.747 59.987 Approx polarizability: 99.473 5.272 124.275 19.026 1.579 50.904 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 --- -333.4279 -1.6213 -0.9205 -0.3905 0.0131 0.7271 Low frequencies --- 1.7131 63.4660 84.1339 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -333.4279 63.4660 84.1339 Red. masses -- 7.0653 7.4404 5.2914 Frc consts -- 0.4628 0.0177 0.0221 IR Inten -- 32.7108 1.6142 0.0352 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 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 12 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 13 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 14 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 16 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1327 176.7845 224.0311 Red. masses -- 6.5556 8.9263 4.8692 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6395 1.3574 19.2185 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 -0.04 -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 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.17 10 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 12 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 16 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 18 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6901 295.1679 304.7328 Red. masses -- 3.9089 14.1943 9.0937 Frc consts -- 0.1356 0.7286 0.4975 IR Inten -- 0.1951 60.0395 71.2443 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 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 8 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 9 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 10 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 11 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 0.00 -0.18 12 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 13 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 14 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 15 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 16 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 17 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7925 420.3167 434.7260 Red. masses -- 2.7518 2.6372 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2732 2.7022 9.3407 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 0.02 0.02 0.02 -0.22 0.19 0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 -0.12 -0.10 -0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 0.10 0.07 0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 0.16 0.09 -0.26 0.29 -0.19 -0.41 11 16 0.03 0.01 -0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 12 8 -0.09 -0.02 0.07 0.02 0.01 0.03 0.01 0.01 0.01 13 8 -0.03 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 -0.11 -0.02 -0.09 0.10 -0.02 -0.02 15 1 -0.29 0.05 -0.34 -0.32 -0.10 -0.21 0.21 -0.04 -0.08 16 1 -0.04 0.44 -0.24 -0.01 0.21 -0.20 0.11 -0.07 -0.03 17 6 -0.02 -0.24 0.05 0.11 0.11 0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 -0.06 0.33 -0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 0.32 0.22 0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0508 490.0969 558.0272 Red. masses -- 2.8208 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1101 0.6693 1.6887 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 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 12 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8449 711.0953 747.8531 Red. masses -- 1.1922 2.2623 1.1284 Frc consts -- 0.3470 0.6740 0.3718 IR Inten -- 23.5865 0.2233 5.8895 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 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.6032 821.9256 854.0078 Red. masses -- 1.2638 5.8128 2.9235 Frc consts -- 0.4917 2.3137 1.2563 IR Inten -- 41.5217 3.1827 32.6181 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 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 12 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.51 -0.14 0.02 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.1015 898.2745 948.7665 Red. masses -- 2.8579 1.9841 1.5129 Frc consts -- 1.3461 0.9432 0.8024 IR Inten -- 59.0541 44.4767 4.0311 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 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 12 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 14 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 -0.08 0.15 0.15 -0.01 0.14 0.15 -0.32 -0.21 -0.22 16 1 0.01 0.10 0.04 -0.10 0.01 0.11 0.22 0.48 -0.12 17 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 25 26 27 A A A Frequencies -- 958.9990 962.0559 985.2746 Red. masses -- 1.5529 1.5216 1.6856 Frc consts -- 0.8414 0.8297 0.9641 IR Inten -- 3.9062 2.9447 2.9929 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 0.13 -0.11 0.03 0.16 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 -0.12 -0.02 0.00 0.03 0.01 0.01 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4864 1054.7901 1106.1960 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8598 0.8464 1.2946 IR Inten -- 112.2136 6.1947 5.1997 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 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 11 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 13 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 16 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2178 1185.7680 1194.5109 Red. masses -- 1.3587 13.5024 1.0618 Frc consts -- 1.0907 11.1856 0.8927 IR Inten -- 6.2885 185.3137 2.8664 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 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 11 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7796 1307.3417 1322.7792 Red. masses -- 1.3230 1.1621 1.1884 Frc consts -- 1.2628 1.1702 1.2252 IR Inten -- 1.4720 20.4181 25.6322 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 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2657 1382.5879 1446.7246 Red. masses -- 1.8923 1.9370 6.5339 Frc consts -- 2.0599 2.1816 8.0573 IR Inten -- 5.7118 10.9724 22.7915 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 -0.16 -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 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 15 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2732 1650.1543 1661.8652 Red. masses -- 8.4149 9.6652 9.8382 Frc consts -- 12.3030 15.5064 16.0088 IR Inten -- 116.1851 76.0964 9.7665 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.03 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 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 0.08 -0.02 0.05 -0.01 -0.11 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5525 2708.0192 2717.0937 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7359 4.7625 IR Inten -- 37.1602 39.7828 50.7832 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 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2736 2747.3615 2756.1431 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8377 53.1783 80.4380 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 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.06 0.04 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7367 2765.5116 2775.8995 Red. masses -- 1.0580 1.0734 1.0533 Frc consts -- 4.7545 4.8369 4.7822 IR Inten -- 212.2925 203.2692 125.5311 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 -0.14 -0.16 -0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 1 -0.22 0.03 -0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.04 -0.61 0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 16 1 -0.38 -0.01 -0.40 -0.14 0.00 -0.15 0.09 0.00 0.09 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 0.03 0.04 0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 0.02 -0.08 0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1088.836012225.924372619.83531 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03326 Z -0.02943 0.03286 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): 1.65750 0.81078 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.9 (Joules/Mol) 82.82979 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.05 165.65 254.35 322.33 (Kelvin) 349.18 424.68 438.44 501.83 604.74 625.47 644.64 705.14 802.88 1011.24 1023.11 1075.99 1169.15 1182.57 1228.73 1286.41 1292.42 1365.06 1379.78 1384.18 1417.59 1492.71 1517.61 1591.57 1679.36 1706.05 1718.63 1831.24 1880.97 1903.18 1955.68 1989.23 2081.51 2266.46 2374.20 2391.05 2497.07 3896.23 3909.29 3948.39 3952.84 3965.47 3973.52 3978.95 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136784 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 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 0.721014D-44 -44.142056 -101.640841 Total V=0 0.373707D+17 16.572531 38.159663 Vib (Bot) 0.933705D-58 -58.029790 -133.618530 Vib (Bot) 1 0.325241D+01 0.512205 1.179395 Vib (Bot) 2 0.244620D+01 0.388492 0.894536 Vib (Bot) 3 0.177693D+01 0.249671 0.574890 Vib (Bot) 4 0.113738D+01 0.055907 0.128730 Vib (Bot) 5 0.881426D+00 -0.054814 -0.126214 Vib (Bot) 6 0.806952D+00 -0.093152 -0.214491 Vib (Bot) 7 0.646042D+00 -0.189739 -0.436891 Vib (Bot) 8 0.622405D+00 -0.205927 -0.474165 Vib (Bot) 9 0.529381D+00 -0.276232 -0.636048 Vib (Bot) 10 0.417654D+00 -0.379183 -0.873102 Vib (Bot) 11 0.399319D+00 -0.398680 -0.917994 Vib (Bot) 12 0.383346D+00 -0.416410 -0.958818 Vib (Bot) 13 0.338284D+00 -0.470718 -1.083869 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.483946D+03 2.684797 6.181973 Vib (V=0) 1 0.379061D+01 0.578710 1.332528 Vib (V=0) 2 0.299678D+01 0.476654 1.097538 Vib (V=0) 3 0.234594D+01 0.370317 0.852686 Vib (V=0) 4 0.174243D+01 0.241156 0.555283 Vib (V=0) 5 0.151337D+01 0.179944 0.414337 Vib (V=0) 6 0.144930D+01 0.161159 0.371081 Vib (V=0) 7 0.131693D+01 0.119562 0.275301 Vib (V=0) 8 0.129837D+01 0.113397 0.261106 Vib (V=0) 9 0.122818D+01 0.089261 0.205532 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113989D+01 0.056862 0.130930 Vib (V=0) 12 0.113004D+01 0.053095 0.122255 Vib (V=0) 13 0.110369D+01 0.042845 0.098655 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902028D+06 5.955220 13.712400 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000228 0.000000012 -0.000000205 2 6 0.000001192 -0.000000095 0.000000224 3 6 0.000007023 0.000000037 0.000002613 4 6 0.000005046 -0.000009985 -0.000001872 5 6 0.000001366 -0.000000825 -0.000000038 6 6 0.000001328 -0.000001019 0.000000139 7 1 -0.000000006 -0.000000022 -0.000000064 8 1 0.000000150 -0.000000126 -0.000000018 9 1 -0.000000052 -0.000000129 0.000000437 10 1 -0.000000068 -0.000000090 -0.000000052 11 16 -0.000011194 -0.000006121 0.000007901 12 8 0.000003177 0.000010429 -0.000005413 13 8 0.000001368 0.000000296 0.000001045 14 6 -0.000013911 0.000012595 0.000000879 15 1 -0.000002972 -0.000000936 -0.000007284 16 1 0.000006662 -0.000001811 0.000013108 17 6 -0.000000629 0.000000353 -0.000007271 18 1 0.000000153 -0.000000684 -0.000000917 19 1 0.000001593 -0.000001878 -0.000003213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013911 RMS 0.000004729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011739 RMS 0.000002320 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01468 0.00162 0.00518 0.00710 0.00841 Eigenvalues --- 0.01048 0.01104 0.01351 0.01423 0.01674 Eigenvalues --- 0.01721 0.01938 0.02027 0.02067 0.02236 Eigenvalues --- 0.02658 0.02766 0.02907 0.03342 0.03370 Eigenvalues --- 0.04192 0.05468 0.06331 0.07405 0.09049 Eigenvalues --- 0.10057 0.10391 0.10955 0.11054 0.11143 Eigenvalues --- 0.11424 0.14802 0.15280 0.20262 0.22526 Eigenvalues --- 0.22876 0.25688 0.26190 0.26960 0.27456 Eigenvalues --- 0.28029 0.30104 0.35643 0.38987 0.41033 Eigenvalues --- 0.43586 0.51140 0.53581 0.58841 0.63743 Eigenvalues --- 0.70520 Eigenvectors required to have negative eigenvalues: R16 R18 R19 R9 D38 1 0.47953 0.47142 0.37130 0.28549 0.24334 D23 D20 D40 R20 R17 1 -0.23271 -0.19920 0.19013 0.13638 0.12865 Angle between quadratic step and forces= 69.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 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 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R7 2.59701 0.00001 0.00000 0.00000 0.00000 2.59701 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R9 5.02161 0.00000 0.00000 -0.00001 -0.00001 5.02160 R10 2.58595 0.00001 0.00000 0.00003 0.00003 2.58598 R11 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R12 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R13 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R14 2.74352 0.00001 0.00000 0.00003 0.00003 2.74355 R15 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R16 4.39504 0.00001 0.00000 0.00032 0.00032 4.39536 R17 4.81053 0.00000 0.00000 0.00009 0.00009 4.81062 R18 3.97442 0.00000 0.00000 -0.00029 -0.00029 3.97413 R19 4.78099 0.00000 0.00000 -0.00025 -0.00025 4.78074 R20 4.08192 -0.00001 0.00000 -0.00039 -0.00039 4.08153 R21 2.04712 0.00000 0.00000 -0.00002 -0.00002 2.04710 R22 2.04952 -0.00001 0.00000 -0.00004 -0.00004 2.04948 R23 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R24 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 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 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 1.54775 0.00000 0.00000 0.00007 0.00007 1.54782 A12 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A13 2.19363 0.00000 0.00000 0.00006 0.00006 2.19369 A14 2.10317 0.00000 0.00000 0.00001 0.00001 2.10318 A15 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A16 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A17 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A19 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A20 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A21 2.27718 0.00000 0.00000 -0.00003 -0.00003 2.27715 A22 1.67793 0.00000 0.00000 -0.00008 -0.00008 1.67785 A23 1.45072 0.00000 0.00000 -0.00011 -0.00011 1.45061 A24 1.83792 0.00000 0.00000 0.00002 0.00002 1.83794 A25 2.26131 0.00000 0.00000 0.00003 0.00003 2.26133 A26 1.68451 0.00000 0.00000 -0.00001 -0.00001 1.68450 A27 0.85376 0.00000 0.00000 0.00004 0.00004 0.85380 A28 0.91300 0.00000 0.00000 0.00001 0.00001 0.91301 A29 2.11811 0.00000 0.00000 0.00006 0.00006 2.11817 A30 2.53068 0.00000 0.00000 0.00005 0.00005 2.53073 A31 1.98686 0.00000 0.00000 0.00011 0.00011 1.98698 A32 0.77808 0.00000 0.00000 0.00003 0.00003 0.77811 A33 2.13287 0.00000 0.00000 0.00006 0.00006 2.13293 A34 2.16419 0.00000 0.00000 -0.00004 -0.00004 2.16416 A35 1.97863 0.00000 0.00000 -0.00003 -0.00003 1.97860 A36 1.66522 0.00000 0.00000 -0.00003 -0.00003 1.66519 A37 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A38 2.11787 0.00000 0.00000 0.00000 0.00000 2.11786 A39 1.81874 0.00000 0.00000 0.00011 0.00011 1.81885 A40 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 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 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02142 0.00000 0.00000 -0.00003 -0.00003 -3.02145 D11 3.13998 0.00000 0.00000 0.00001 0.00001 3.14000 D12 0.12163 0.00000 0.00000 -0.00003 -0.00003 0.12161 D13 -0.02039 0.00000 0.00000 -0.00003 -0.00003 -0.02041 D14 -2.29751 0.00000 0.00000 -0.00014 -0.00014 -2.29765 D15 -3.03838 0.00000 0.00000 -0.00006 -0.00006 -3.03844 D16 2.99648 0.00000 0.00000 0.00001 0.00001 2.99649 D17 0.71936 0.00000 0.00000 -0.00010 -0.00010 0.71925 D18 -0.02152 0.00000 0.00000 -0.00002 -0.00002 -0.02154 D19 1.87726 0.00000 0.00000 0.00013 0.00013 1.87739 D20 -2.79861 0.00000 0.00000 -0.00001 -0.00001 -2.79862 D21 -0.04717 0.00000 0.00000 0.00002 0.00002 -0.04716 D22 -1.13606 0.00000 0.00000 0.00008 0.00008 -1.13598 D23 0.47125 0.00000 0.00000 -0.00005 -0.00005 0.47120 D24 -3.06050 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D25 0.03410 0.00000 0.00000 0.00003 0.00003 0.03413 D26 -3.11821 0.00000 0.00000 0.00003 0.00003 -3.11818 D27 1.96353 0.00000 0.00000 0.00018 0.00018 1.96371 D28 -1.18878 0.00000 0.00000 0.00018 0.00018 -1.18860 D29 3.05278 0.00000 0.00000 0.00006 0.00006 3.05284 D30 -0.09953 0.00000 0.00000 0.00007 0.00007 -0.09946 D31 0.24417 0.00000 0.00000 0.00020 0.00020 0.24437 D32 -2.78979 0.00000 0.00000 0.00003 0.00003 -2.78977 D33 -1.76650 0.00000 0.00000 0.00005 0.00005 -1.76645 D34 -1.92477 0.00000 0.00000 0.00012 0.00012 -1.92465 D35 1.32445 0.00000 0.00000 -0.00005 -0.00005 1.32440 D36 2.34775 0.00000 0.00000 -0.00003 -0.00003 2.34772 D37 2.90578 0.00000 0.00000 0.00010 0.00010 2.90588 D38 -0.37590 0.00000 0.00000 0.00000 0.00000 -0.37590 D39 -0.10924 0.00000 0.00000 0.00007 0.00007 -0.10917 D40 2.89227 0.00000 0.00000 -0.00003 -0.00003 2.89224 D41 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D42 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D43 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D44 -0.00448 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D45 1.44557 0.00000 0.00000 -0.00019 -0.00019 1.44538 D46 1.78183 0.00000 0.00000 -0.00029 -0.00029 1.78155 D47 1.58720 0.00000 0.00000 -0.00040 -0.00040 1.58680 D48 2.34471 0.00000 0.00000 -0.00020 -0.00020 2.34451 D49 -0.58167 0.00000 0.00000 -0.00011 -0.00011 -0.58178 D50 -0.24541 0.00000 0.00000 -0.00021 -0.00021 -0.24561 D51 -0.44004 0.00000 0.00000 -0.00033 -0.00033 -0.44036 D52 0.31747 0.00000 0.00000 -0.00012 -0.00012 0.31735 D53 -0.95889 0.00000 0.00000 -0.00008 -0.00008 -0.95897 D54 -0.62263 0.00000 0.00000 -0.00018 -0.00018 -0.62281 D55 -0.81726 0.00000 0.00000 -0.00030 -0.00030 -0.81756 D56 -0.05975 0.00000 0.00000 -0.00009 -0.00009 -0.05984 D57 1.11025 0.00000 0.00000 0.00011 0.00011 1.11036 D58 -3.00416 0.00000 0.00000 0.00013 0.00013 -3.00404 D59 -1.24476 0.00000 0.00000 0.00018 0.00018 -1.24458 D60 0.92401 0.00000 0.00000 0.00020 0.00020 0.92421 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-5.302573D-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(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,12) 2.6573 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R16 R(11,17) 2.3258 -DE/DX = 0.0 ! ! R17 R(11,18) 2.5456 -DE/DX = 0.0 ! ! R18 R(12,14) 2.1032 -DE/DX = 0.0 ! ! R19 R(12,15) 2.53 -DE/DX = 0.0 ! ! R20 R(12,16) 2.1601 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R22 R(14,16) 1.0846 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5736 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4497 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,12) 88.6798 -DE/DX = 0.0 ! ! A12 A(3,4,14) 121.0341 -DE/DX = 0.0 ! ! A13 A(5,4,12) 125.686 -DE/DX = 0.0 ! ! A14 A(5,4,14) 120.5025 -DE/DX = 0.0 ! ! A15 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A16 A(4,5,9) 116.9641 -DE/DX = 0.0 ! ! A17 A(6,5,9) 121.3502 -DE/DX = 0.0 ! ! A18 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A19 A(1,6,10) 117.8898 -DE/DX = 0.0 ! ! A20 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A21 A(12,11,13) 130.4728 -DE/DX = 0.0 ! ! A22 A(12,11,17) 96.1384 -DE/DX = 0.0 ! ! A23 A(12,11,18) 83.12 -DE/DX = 0.0 ! ! A24 A(13,11,17) 105.3053 -DE/DX = 0.0 ! ! A25 A(13,11,18) 129.5634 -DE/DX = 0.0 ! ! A26 A(4,12,11) 96.5155 -DE/DX = 0.0 ! ! A27 A(4,12,15) 48.9171 -DE/DX = 0.0 ! ! A28 A(4,12,16) 52.311 -DE/DX = 0.0 ! ! A29 A(11,12,14) 121.359 -DE/DX = 0.0 ! ! A30 A(11,12,15) 144.9973 -DE/DX = 0.0 ! ! A31 A(11,12,16) 113.8388 -DE/DX = 0.0 ! ! A32 A(15,12,16) 44.5805 -DE/DX = 0.0 ! ! A33 A(4,14,15) 122.2043 -DE/DX = 0.0 ! ! A34 A(4,14,16) 123.9991 -DE/DX = 0.0 ! ! A35 A(15,14,16) 113.3671 -DE/DX = 0.0 ! ! A36 A(3,17,11) 95.41 -DE/DX = 0.0 ! ! A37 A(3,17,18) 122.7944 -DE/DX = 0.0 ! ! A38 A(3,17,19) 121.3448 -DE/DX = 0.0 ! ! A39 A(11,17,19) 104.2061 -DE/DX = 0.0 ! ! A40 A(18,17,19) 112.4722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8427 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4663 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4466 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0882 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4893 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7908 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2132 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1757 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1145 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9078 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9691 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1681 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -131.6376 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -174.0866 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) 171.6856 -DE/DX = 0.0 ! ! D17 D(17,3,4,12) 41.2161 -DE/DX = 0.0 ! ! D18 D(17,3,4,14) -1.2329 -DE/DX = 0.0 ! ! D19 D(2,3,17,11) 107.5593 -DE/DX = 0.0 ! ! D20 D(2,3,17,18) -160.3487 -DE/DX = 0.0 ! ! D21 D(2,3,17,19) -2.7029 -DE/DX = 0.0 ! ! D22 D(4,3,17,11) -65.0915 -DE/DX = 0.0 ! ! D23 D(4,3,17,18) 27.0006 -DE/DX = 0.0 ! ! D24 D(4,3,17,19) -175.3536 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 1.9536 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -178.6603 -DE/DX = 0.0 ! ! D27 D(12,4,5,6) 112.5019 -DE/DX = 0.0 ! ! D28 D(12,4,5,9) -68.112 -DE/DX = 0.0 ! ! D29 D(14,4,5,6) 174.9113 -DE/DX = 0.0 ! ! D30 D(14,4,5,9) -5.7026 -DE/DX = 0.0 ! ! D31 D(3,4,12,11) 13.9898 -DE/DX = 0.0 ! ! D32 D(3,4,12,15) -159.8435 -DE/DX = 0.0 ! ! D33 D(3,4,12,16) -101.2127 -DE/DX = 0.0 ! ! D34 D(5,4,12,11) -110.2812 -DE/DX = 0.0 ! ! D35 D(5,4,12,15) 75.8855 -DE/DX = 0.0 ! ! D36 D(5,4,12,16) 134.5162 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 166.4887 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -21.5376 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -6.2589 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) 165.7148 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -1.3373 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 179.1024 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 179.3034 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -0.2568 -DE/DX = 0.0 ! ! D45 D(13,11,12,4) 82.8251 -DE/DX = 0.0 ! ! D46 D(13,11,12,14) 102.0916 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 90.94 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) 134.3423 -DE/DX = 0.0 ! ! D49 D(17,11,12,4) -33.3272 -DE/DX = 0.0 ! ! D50 D(17,11,12,14) -14.0608 -DE/DX = 0.0 ! ! D51 D(17,11,12,15) -25.2123 -DE/DX = 0.0 ! ! D52 D(17,11,12,16) 18.1899 -DE/DX = 0.0 ! ! D53 D(18,11,12,4) -54.9404 -DE/DX = 0.0 ! ! D54 D(18,11,12,14) -35.674 -DE/DX = 0.0 ! ! D55 D(18,11,12,15) -46.8255 -DE/DX = 0.0 ! ! D56 D(18,11,12,16) -3.4233 -DE/DX = 0.0 ! ! D57 D(12,11,17,3) 63.6127 -DE/DX = 0.0 ! ! D58 D(12,11,17,19) -172.1258 -DE/DX = 0.0 ! ! D59 D(13,11,17,3) -71.3194 -DE/DX = 0.0 ! ! 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 23:08:39 2018.