Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.98888 -4.34835 0.04301 C -3.56725 -4.57158 -0.09636 C -2.77906 -3.65831 -0.76719 C -3.3912 -2.51461 -1.30664 C -4.75792 -2.29994 -1.17255 C -5.57453 -3.21921 -0.49293 C -5.52724 -5.47804 0.79051 C -3.26588 -5.83294 0.56881 H -1.69725 -3.81386 -0.88162 H -2.77316 -1.77951 -1.8435 H -5.21358 -1.39616 -1.60394 H -6.65349 -3.03514 -0.3953 H -5.97631 -5.13007 1.69723 H -2.56911 -5.66485 1.36326 H -6.25793 -5.98788 0.198 H -2.85067 -6.52273 -0.13596 S -4.46581 -6.35166 1.09097 O -4.32867 -6.51041 2.74775 O -4.76749 -7.84707 0.41154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.07 estimate D2E/DX2 ! ! R15 R(7,17) 1.4072 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,16) 1.07 estimate D2E/DX2 ! ! R18 R(8,17) 1.4077 estimate D2E/DX2 ! ! R19 R(17,18) 1.67 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 109.7261 estimate D2E/DX2 ! ! A21 A(1,7,17) 108.183 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.731 estimate D2E/DX2 ! ! A23 A(13,7,17) 109.7261 estimate D2E/DX2 ! ! A24 A(15,7,17) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,16) 109.7276 estimate D2E/DX2 ! ! A27 A(2,8,17) 108.1756 estimate D2E/DX2 ! ! A28 A(14,8,16) 109.7325 estimate D2E/DX2 ! ! A29 A(14,8,17) 109.7276 estimate D2E/DX2 ! ! A30 A(16,8,17) 109.7276 estimate D2E/DX2 ! ! A31 A(7,17,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,17,18) 109.4385 estimate D2E/DX2 ! ! A33 A(7,17,19) 109.4384 estimate D2E/DX2 ! ! A34 A(8,17,18) 109.4531 estimate D2E/DX2 ! ! A35 A(8,17,19) 109.4532 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -119.6802 estimate D2E/DX2 ! ! D11 D(2,1,7,17) 0.0018 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 60.3229 estimate D2E/DX2 ! ! D14 D(6,1,7,17) -179.9951 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,16) 119.6843 estimate D2E/DX2 ! ! D21 D(1,2,8,17) 0.0041 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,16) -60.3088 estimate D2E/DX2 ! ! D24 D(3,2,8,17) -179.989 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,17,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,17,18) 120.0208 estimate D2E/DX2 ! ! D39 D(1,7,17,19) -120.0193 estimate D2E/DX2 ! ! D40 D(13,7,17,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,17,18) 0.3387 estimate D2E/DX2 ! ! D42 D(13,7,17,19) 120.2987 estimate D2E/DX2 ! ! D43 D(15,7,17,8) 119.6828 estimate D2E/DX2 ! ! D44 D(15,7,17,18) -120.2972 estimate D2E/DX2 ! ! D45 D(15,7,17,19) -0.3372 estimate D2E/DX2 ! ! D46 D(2,8,17,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,17,18) -120.0141 estimate D2E/DX2 ! ! D48 D(2,8,17,19) 120.008 estimate D2E/DX2 ! ! D49 D(14,8,17,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,17,18) -0.3339 estimate D2E/DX2 ! ! D51 D(14,8,17,19) -120.3118 estimate D2E/DX2 ! ! D52 D(16,8,17,7) -119.6832 estimate D2E/DX2 ! ! D53 D(16,8,17,18) 120.3057 estimate D2E/DX2 ! ! D54 D(16,8,17,19) 0.3278 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.988881 -4.348348 0.043010 2 6 0 -3.567254 -4.571576 -0.096361 3 6 0 -2.779060 -3.658315 -0.767194 4 6 0 -3.391195 -2.514609 -1.306637 5 6 0 -4.757919 -2.299943 -1.172546 6 6 0 -5.574532 -3.219214 -0.492927 7 6 0 -5.527244 -5.478039 0.790505 8 6 0 -3.265875 -5.832940 0.568805 9 1 0 -1.697247 -3.813857 -0.881622 10 1 0 -2.773157 -1.779506 -1.843499 11 1 0 -5.213579 -1.396163 -1.603940 12 1 0 -6.653486 -3.035140 -0.395302 13 1 0 -5.976310 -5.130069 1.697234 14 1 0 -2.569108 -5.664852 1.363262 15 1 0 -6.257931 -5.987876 0.198000 16 1 0 -2.850670 -6.522726 -0.135964 17 16 0 -4.465809 -6.351658 1.090975 18 8 0 -4.328672 -6.510413 2.747746 19 8 0 -4.767488 -7.847071 0.411541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941805 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 H 2.079077 3.054881 4.296627 4.748231 4.210615 16 H 3.054815 2.078954 2.934013 4.210422 4.748052 17 S 2.320578 2.320746 3.681306 4.650407 4.650296 18 O 3.525052 3.525307 4.784408 5.769171 5.768968 19 O 3.525037 3.525251 4.784239 5.769010 5.768887 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 H 2.934264 1.070000 3.018924 5.166409 5.832816 16 H 4.296514 3.018902 1.070000 3.037164 5.041807 17 S 3.681062 1.407174 1.407683 4.242229 5.690411 18 O 4.783943 2.516577 2.517199 5.231455 6.773524 19 O 4.783977 2.516576 2.517200 5.231201 6.773323 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 H 5.041973 3.037617 1.750099 3.881958 0.000000 16 H 5.832662 5.166422 3.881976 1.750116 3.465115 17 S 5.690225 4.241962 2.035054 2.035514 2.035054 18 O 6.773167 5.230777 2.392412 2.393289 3.239798 19 O 6.773137 5.230933 3.239808 3.240482 2.392410 16 17 18 19 16 H 0.000000 17 S 2.035514 0.000000 18 O 3.240436 1.670000 0.000000 19 O 2.393291 1.670000 2.727099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647368 -0.722852 0.000022 2 6 0 0.647570 0.722927 -0.000122 3 6 0 1.838108 1.421449 -0.000050 4 6 0 3.040494 0.694786 0.000036 5 6 0 3.040299 -0.695177 0.000057 6 6 0 1.837733 -1.421559 -0.000019 7 6 0 -0.746411 -1.149661 0.000128 8 6 0 -0.745929 1.150099 -0.000188 9 1 0 1.854794 2.520233 -0.000010 10 1 0 3.995812 1.240619 0.000075 11 1 0 3.995432 -1.241316 -0.000013 12 1 0 1.854281 -2.520324 -0.000110 13 1 0 -0.945728 -1.732418 -0.874839 14 1 0 -0.945082 1.732630 -0.875342 15 1 0 -0.945664 -1.732191 0.875260 16 1 0 -0.945074 1.732924 0.874773 17 16 0 -1.557730 0.000077 0.000009 18 8 0 -2.521970 -0.000277 -1.363494 19 8 0 -2.521840 0.000095 1.363604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5925446 0.7094971 0.6461717 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.223348394369 -1.365992199541 0.000040773298 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 1.223729987257 1.366134116433 -0.000230944337 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 3.473519936338 2.686148892683 -0.000094268695 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 5.745701181535 1.312954945818 0.000067284081 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 5.745332454346 -1.313694453711 0.000107399972 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 3.472811191390 -2.686357596618 -0.000036177166 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 C7 Shell 7 SP 6 bf 25 - 28 -1.410511539100 -2.172544939974 0.000241933071 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 C8 Shell 8 SP 6 bf 29 - 32 -1.409602154343 2.173371502201 -0.000354649351 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 H9 Shell 9 S 6 bf 33 - 33 3.505052758766 4.762551039583 -0.000019270188 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 34 - 34 7.550991022206 2.344430928783 0.000141920183 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 H11 Shell 11 S 6 bf 35 - 35 7.550271767592 -2.345746480158 -0.000024716372 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 H12 Shell 12 S 6 bf 36 - 36 3.504083431004 -4.762721266274 -0.000207639874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.787167762150 -3.273795408697 -1.653205886439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.785946315662 3.274195622943 -1.654157385842 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 H15 Shell 15 S 6 bf 39 - 39 -1.787046251080 -3.273367369400 1.654002408421 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 40 - 40 -1.785931501458 3.274750829019 1.653081770116 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.943683060277 0.000145617508 0.000017064271 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 O18 Shell 18 SP 6 bf 50 - 53 -4.765832887451 -0.000522917674 -2.576630433634 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.765586474490 0.000179245215 2.576838891937 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5936361685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175897261902 A.U. after 21 cycles NFock= 20 Conv=0.95D-08 -V/T= 1.0051 ********************************************************************** 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 -- -1.33829 -1.14292 -1.08430 -1.00175 -0.98980 Alpha occ. eigenvalues -- -0.88501 -0.88429 -0.82092 -0.81317 -0.74635 Alpha occ. eigenvalues -- -0.68804 -0.68123 -0.64495 -0.62225 -0.61145 Alpha occ. eigenvalues -- -0.58969 -0.57224 -0.56947 -0.52751 -0.50919 Alpha occ. eigenvalues -- -0.49907 -0.48902 -0.45690 -0.41065 -0.39648 Alpha occ. eigenvalues -- -0.36087 -0.36055 -0.34756 -0.34271 Alpha virt. eigenvalues -- -0.04555 -0.03952 0.04001 0.04282 0.05927 Alpha virt. eigenvalues -- 0.06514 0.09576 0.10854 0.11887 0.12142 Alpha virt. eigenvalues -- 0.12715 0.12897 0.13152 0.13668 0.14516 Alpha virt. eigenvalues -- 0.15301 0.15774 0.16347 0.16942 0.17711 Alpha virt. eigenvalues -- 0.17768 0.17883 0.18241 0.32757 0.33025 Alpha virt. eigenvalues -- 0.33763 0.34620 0.34657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33829 -1.14292 -1.08430 -1.00175 -0.98980 1 1 C 1S 0.26698 0.29981 -0.24291 -0.33050 -0.14095 2 1PX -0.13270 0.17114 0.06434 0.03257 -0.17388 3 1PY 0.06795 0.05066 0.15658 -0.07635 0.10170 4 1PZ 0.00000 -0.00001 -0.00001 0.00001 0.00001 5 2 C 1S 0.26691 0.29998 0.24320 -0.32940 0.14266 6 1PX -0.13267 0.17101 -0.06472 0.03339 0.17388 7 1PY -0.06796 -0.05059 0.15650 0.07710 0.10129 8 1PZ 0.00001 0.00002 -0.00001 -0.00001 0.00001 9 3 C 1S 0.04827 0.36519 0.18681 0.01039 0.45000 10 1PX -0.04429 0.01179 -0.07031 0.19864 0.03887 11 1PY -0.02738 -0.14317 -0.00629 -0.00597 -0.02029 12 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 13 4 C 1S 0.01177 0.38020 0.05102 0.37412 0.24679 14 1PX -0.01590 -0.12200 -0.03463 0.04141 -0.10077 15 1PY -0.00480 -0.07309 0.03917 -0.09659 0.17863 16 1PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 17 5 C 1S 0.01177 0.38020 -0.05176 0.37285 -0.24863 18 1PX -0.01590 -0.12197 0.03475 0.04200 0.10052 19 1PY 0.00480 0.07311 0.03901 0.09749 0.17813 20 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 21 6 C 1S 0.04829 0.36515 -0.18723 0.00785 -0.44991 22 1PX -0.04431 0.01187 0.07006 0.19861 -0.03990 23 1PY 0.02739 0.14317 -0.00644 0.00580 -0.02026 24 1PZ 0.00000 0.00001 0.00000 0.00000 0.00000 25 7 C 1S 0.41531 -0.06279 -0.46779 0.00159 0.20023 26 1PX -0.01354 0.10616 -0.00969 -0.22786 -0.09441 27 1PY 0.17598 -0.02618 0.03416 0.02178 0.00008 28 1PZ -0.00002 0.00000 0.00000 0.00001 0.00001 29 8 C 1S 0.41495 -0.06225 0.46815 0.00109 -0.20036 30 1PX -0.01350 0.10612 0.00991 -0.22724 0.09562 31 1PY -0.17592 0.02615 0.03401 -0.02160 0.00027 32 1PZ 0.00003 0.00000 0.00000 0.00001 0.00001 33 9 H 1S 0.01318 0.09985 0.08116 0.00460 0.18974 34 10 H 1S -0.00011 0.10758 0.01850 0.16123 0.11010 35 11 H 1S -0.00011 0.10758 -0.01876 0.16068 -0.11093 36 12 H 1S 0.01319 0.09983 -0.08128 0.00354 -0.18973 37 13 H 1S 0.13599 -0.02501 -0.20756 0.01574 0.09062 38 14 H 1S 0.13586 -0.02479 0.20767 0.01553 -0.09075 39 15 H 1S 0.13599 -0.02501 -0.20756 0.01574 0.09063 40 16 H 1S 0.13586 -0.02478 0.20767 0.01553 -0.09074 41 17 S 1S 0.51165 -0.17723 -0.00002 0.31982 -0.00089 42 1PX 0.19532 0.01092 0.00014 -0.12948 0.00029 43 1PY -0.00018 0.00020 0.31484 -0.00031 -0.18088 44 1PZ -0.00001 0.00000 -0.00004 0.00000 0.00003 45 1D 0 -0.03373 0.00440 -0.00001 0.01039 -0.00003 46 1D+1 0.00000 0.00000 -0.00001 0.00000 0.00001 47 1D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 48 1D+2 -0.00809 0.01096 0.00002 -0.01922 0.00004 49 1D-2 -0.00004 0.00004 0.06548 -0.00005 -0.03579 50 18 O 1S 0.05144 -0.05041 -0.00008 0.19557 -0.00052 51 1PX 0.06165 -0.02925 -0.00003 0.06829 -0.00018 52 1PY -0.00001 0.00002 0.04275 -0.00002 -0.02855 53 1PZ 0.05868 -0.03998 -0.00005 0.11227 -0.00029 54 19 O 1S 0.05144 -0.05040 -0.00008 0.19557 -0.00051 55 1PX 0.06165 -0.02924 -0.00002 0.06828 -0.00018 56 1PY -0.00002 0.00003 0.04276 -0.00005 -0.02855 57 1PZ -0.05868 0.03998 0.00004 -0.11227 0.00029 6 7 8 9 10 O O O O O Eigenvalues -- -0.88501 -0.88429 -0.82092 -0.81317 -0.74635 1 1 C 1S 0.06859 0.00003 -0.17867 0.27989 0.08542 2 1PX 0.21073 0.00008 0.03158 0.04082 -0.12408 3 1PY -0.04234 -0.00002 -0.31171 -0.17494 -0.11938 4 1PZ 0.00001 -0.05410 0.00002 0.00000 0.00002 5 2 C 1S 0.06873 0.00003 -0.17796 -0.28040 0.08538 6 1PX 0.21067 0.00009 0.03172 -0.04075 -0.12412 7 1PY 0.04237 0.00001 0.31215 -0.17413 0.11937 8 1PZ 0.00003 -0.05408 -0.00002 0.00000 -0.00002 9 3 C 1S 0.21960 0.00010 0.26206 -0.01877 -0.09247 10 1PX -0.10811 -0.00003 0.02406 0.34068 -0.08253 11 1PY 0.01256 0.00000 0.17685 0.00925 0.02643 12 1PZ 0.00000 -0.01451 0.00000 0.00002 -0.00001 13 4 C 1S -0.23737 -0.00008 -0.05772 0.29887 0.06789 14 1PX -0.15866 -0.00007 -0.08090 0.02706 0.15428 15 1PY 0.13689 0.00006 0.16362 0.20473 -0.09123 16 1PZ -0.00001 -0.00413 -0.00001 0.00000 0.00001 17 5 C 1S -0.23728 -0.00011 -0.05698 -0.29903 0.06782 18 1PX -0.15870 -0.00006 -0.08088 -0.02725 0.15427 19 1PY -0.13691 -0.00005 -0.16411 0.20428 0.09124 20 1PZ 0.00000 -0.00413 0.00000 0.00001 0.00001 21 6 C 1S 0.21962 0.00008 0.26203 0.01952 -0.09242 22 1PX -0.10800 -0.00005 0.02488 -0.34060 -0.08261 23 1PY -0.01253 -0.00001 -0.17690 0.00884 -0.02643 24 1PZ 0.00000 -0.01451 0.00000 0.00000 0.00000 25 7 C 1S -0.12188 -0.00005 0.19050 -0.08572 0.13866 26 1PX -0.08465 -0.00004 -0.07155 0.25411 0.20527 27 1PY -0.00944 -0.00003 -0.19778 -0.00872 -0.33246 28 1PZ 0.00007 -0.18066 0.00002 -0.00001 0.00003 29 8 C 1S -0.12176 -0.00004 0.19035 0.08618 0.13868 30 1PX -0.08444 -0.00004 -0.07089 -0.25441 0.20535 31 1PY 0.00950 -0.00002 0.19784 -0.00830 0.33221 32 1PZ 0.00008 -0.18045 -0.00002 0.00000 -0.00005 33 9 H 1S 0.10232 0.00004 0.21884 0.00131 -0.02500 34 10 H 1S -0.14386 -0.00005 -0.01789 0.20487 0.08508 35 11 H 1S -0.14381 -0.00006 -0.01738 -0.20493 0.08502 36 12 H 1S 0.10232 0.00004 0.21887 -0.00071 -0.02498 37 13 H 1S -0.03300 0.08088 0.14856 -0.05754 0.15286 38 14 H 1S -0.03297 0.08080 0.14845 0.05790 0.15280 39 15 H 1S -0.03293 -0.08091 0.14855 -0.05755 0.15286 40 16 H 1S -0.03290 -0.08081 0.14847 0.05789 0.15280 41 17 S 1S 0.19548 0.00007 -0.05338 0.00007 -0.25651 42 1PX -0.25340 -0.00012 0.07077 0.00009 -0.15103 43 1PY 0.00000 -0.00005 -0.00026 0.19015 -0.00007 44 1PZ 0.00017 -0.40751 0.00000 -0.00002 0.00001 45 1D 0 0.04068 0.00001 -0.02175 -0.00002 0.02897 46 1D+1 -0.00002 0.04825 0.00000 -0.00001 0.00000 47 1D-1 0.00001 0.00003 -0.00001 0.00000 0.00001 48 1D+2 0.01129 0.00001 -0.04605 -0.00004 0.01237 49 1D-2 0.00002 0.00001 -0.00003 0.02626 0.00001 50 18 O 1S 0.39745 0.57696 -0.22775 -0.00021 0.36984 51 1PX 0.06531 0.13757 -0.02028 -0.00001 -0.03778 52 1PY 0.00004 0.00003 -0.00008 0.04239 -0.00003 53 1PZ 0.13728 0.12395 -0.04882 -0.00004 -0.02925 54 19 O 1S 0.39790 -0.57666 -0.22774 -0.00016 0.36984 55 1PX 0.06540 -0.13751 -0.02027 0.00000 -0.03778 56 1PY 0.00000 0.00001 -0.00007 0.04239 -0.00002 57 1PZ -0.13738 0.12386 0.04882 0.00002 0.02925 11 12 13 14 15 O O O O O Eigenvalues -- -0.68804 -0.68123 -0.64495 -0.62225 -0.61145 1 1 C 1S -0.01560 0.00003 -0.15357 0.00002 -0.09264 2 1PX 0.21964 -0.00003 0.24186 0.00006 -0.20379 3 1PY 0.00986 0.00000 0.05158 -0.00007 0.15663 4 1PZ 0.00002 0.22797 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1.72576 52 1PY 0.00000 1.92183 53 1PZ 0.00000 0.00000 1.50454 54 19 O 1S 0.00000 0.00000 0.00000 1.94675 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72581 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.92183 57 1PZ 0.00000 1.50448 Gross orbital populations: 1 1 1 C 1S 1.07081 2 1PX 0.88130 3 1PY 0.94907 4 1PZ 1.04321 5 2 C 1S 1.07080 6 1PX 0.88144 7 1PY 0.94903 8 1PZ 1.04311 9 3 C 1S 1.10627 10 1PX 0.96407 11 1PY 1.08078 12 1PZ 0.99569 13 4 C 1S 1.10842 14 1PX 1.04250 15 1PY 0.99482 16 1PZ 0.97914 17 5 C 1S 1.10842 18 1PX 1.04247 19 1PY 0.99485 20 1PZ 0.97918 21 6 C 1S 1.10626 22 1PX 0.96408 23 1PY 1.08079 24 1PZ 0.99567 25 7 C 1S 1.10284 26 1PX 1.20357 27 1PY 1.36943 28 1PZ 1.32488 29 8 C 1S 1.10285 30 1PX 1.20351 31 1PY 1.36931 32 1PZ 1.32477 33 9 H 1S 0.82724 34 10 H 1S 0.83593 35 11 H 1S 0.83593 36 12 H 1S 0.82724 37 13 H 1S 0.68426 38 14 H 1S 0.68440 39 15 H 1S 0.68426 40 16 H 1S 0.68440 41 17 S 1S 1.11351 42 1PX 0.63929 43 1PY 0.61372 44 1PZ 0.65849 45 1D 0 0.07147 46 1D+1 0.06720 47 1D-1 0.03076 48 1D+2 0.03125 49 1D-2 0.07952 50 18 O 1S 1.94675 51 1PX 1.72576 52 1PY 1.92183 53 1PZ 1.50454 54 19 O 1S 1.94675 55 1PX 1.72581 56 1PY 1.92183 57 1PZ 1.50448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944379 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944380 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146821 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124884 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124927 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146808 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 5.000720 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 5.000444 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827235 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835929 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827241 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.684264 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.684402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.684261 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.684402 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.305215 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.098880 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 7.098879 Mulliken charges: 1 1 C 0.055621 2 C 0.055620 3 C -0.146821 4 C -0.124884 5 C -0.124927 6 C -0.146808 7 C -1.000720 8 C -1.000444 9 H 0.172765 10 H 0.164071 11 H 0.164071 12 H 0.172759 13 H 0.315736 14 H 0.315598 15 H 0.315739 16 H 0.315598 17 S 2.694785 18 O -1.098880 19 O -1.098879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055621 2 C 0.055620 3 C 0.025944 4 C 0.039187 5 C 0.039144 6 C 0.025951 7 C -0.369245 8 C -0.369248 17 S 2.694785 18 O -1.098880 19 O -1.098879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.7487 Y= 0.0002 Z= -0.0005 Tot= 11.7487 N-N= 3.465936361685D+02 E-N=-6.196172403854D+02 KE=-3.444495823728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.338295 -1.216240 2 O -1.142921 -1.086076 3 O -1.084304 -1.038748 4 O -1.001753 -0.920714 5 O -0.989800 -0.943761 6 O -0.885014 -0.800447 7 O -0.884289 -0.777640 8 O -0.820916 -0.763287 9 O -0.813166 -0.735507 10 O -0.746351 -0.657877 11 O -0.688042 -0.623324 12 O -0.681232 -0.608958 13 O -0.644952 -0.576871 14 O -0.622248 -0.552898 15 O -0.611453 -0.520555 16 O -0.589689 -0.528545 17 O -0.572240 -0.491889 18 O -0.569467 -0.451591 19 O -0.527507 -0.474967 20 O -0.509188 -0.452547 21 O -0.499066 -0.398405 22 O -0.489024 -0.435602 23 O -0.456897 -0.367942 24 O -0.410653 -0.398484 25 O -0.396483 -0.385019 26 O -0.360869 -0.263298 27 O -0.360553 -0.261187 28 O -0.347556 -0.246422 29 O -0.342713 -0.243677 30 V -0.045546 -0.288339 31 V -0.039515 -0.284502 32 V 0.040011 -0.215603 33 V 0.042817 -0.242400 34 V 0.059271 -0.223276 35 V 0.065141 -0.177773 36 V 0.095761 -0.222361 37 V 0.108541 -0.243951 38 V 0.118868 -0.191085 39 V 0.121423 -0.153986 40 V 0.127146 -0.202079 41 V 0.128971 -0.278881 42 V 0.131524 -0.157521 43 V 0.136678 -0.198699 44 V 0.145155 -0.121836 45 V 0.153011 -0.242912 46 V 0.157744 -0.124889 47 V 0.163473 -0.265780 48 V 0.169419 -0.244578 49 V 0.177106 -0.221760 50 V 0.177682 -0.236931 51 V 0.178829 -0.231817 52 V 0.182415 -0.202814 53 V 0.327570 -0.118101 54 V 0.330252 -0.128772 55 V 0.337634 -0.093654 56 V 0.346199 -0.106191 57 V 0.346566 -0.096578 Total kinetic energy from orbitals=-3.444495823728D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022231287 0.053593907 -0.034831951 2 6 -0.011080366 0.058879067 -0.031622139 3 6 0.008316620 -0.004958783 0.001272279 4 6 0.001254858 0.006510988 -0.003964193 5 6 0.000054615 0.006705501 -0.003828885 6 6 -0.009059347 -0.002200223 0.002955464 7 6 -0.211019027 0.166453022 -0.055594167 8 6 0.236508458 0.095669909 -0.099162940 9 1 -0.003977233 0.000349158 0.000552523 10 1 -0.002002081 -0.002743055 0.001945291 11 1 0.001407784 -0.003274262 0.001602661 12 1 0.003906297 -0.000897999 -0.000225434 13 1 -0.039829280 0.020813697 0.036097523 14 1 0.050300106 0.006634713 0.027240662 15 1 -0.051001698 -0.013217342 -0.023382511 16 1 0.039140969 -0.027365076 -0.032175949 17 16 -0.046848499 -0.477898832 0.282228816 18 8 -0.007704907 0.017189392 -0.106708680 19 8 0.019401443 0.099756217 0.037601631 ------------------------------------------------------------------- Cartesian Forces: Max 0.477898832 RMS 0.094292109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328139083 RMS 0.051364821 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01647 0.01663 0.02085 0.02120 0.02133 Eigenvalues --- 0.02180 0.02188 0.02226 0.02240 0.04606 Eigenvalues --- 0.05791 0.06637 0.07981 0.08068 0.08553 Eigenvalues --- 0.10008 0.10073 0.10079 0.11491 0.11777 Eigenvalues --- 0.14730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17486 0.22000 0.22588 0.23537 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37284 0.39757 0.39757 0.42018 Eigenvalues --- 0.43681 0.46219 0.47671 0.48700 1.06715 Eigenvalues --- 1.12443 RFO step: Lambda=-2.57488920D-01 EMin= 1.64656212D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03987846 RMS(Int)= 0.00032586 Iteration 2 RMS(Cart)= 0.00044419 RMS(Int)= 0.00017639 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05765 0.00000 0.01907 0.01848 2.75060 R2 2.60834 0.00384 0.00000 0.00150 0.00147 2.60981 R3 2.75459 0.08181 0.00000 0.06849 0.06833 2.82291 R4 2.60845 0.00379 0.00000 0.00147 0.00143 2.60988 R5 2.75428 0.08196 0.00000 0.06856 0.06839 2.82267 R6 2.65490 0.00193 0.00000 0.00333 0.00337 2.65826 R7 2.07664 -0.00402 0.00000 -0.00404 -0.00404 2.07260 R8 2.62665 -0.00434 0.00000 -0.00039 -0.00032 2.62633 R9 2.07919 -0.00391 0.00000 -0.00394 -0.00394 2.07525 R10 2.65491 0.00192 0.00000 0.00333 0.00336 2.65828 R11 2.07917 -0.00390 0.00000 -0.00393 -0.00393 2.07524 R12 2.07660 -0.00401 0.00000 -0.00403 -0.00403 2.07257 R13 2.02201 0.05407 0.00000 0.05138 0.05138 2.07339 R14 2.02201 0.05407 0.00000 0.05138 0.05138 2.07339 R15 2.65917 0.32814 0.00000 0.14800 0.14842 2.80759 R16 2.02201 0.05402 0.00000 0.05133 0.05133 2.07334 R17 2.02201 0.05402 0.00000 0.05133 0.05133 2.07334 R18 2.66013 0.32735 0.00000 0.14796 0.14839 2.80852 R19 3.15584 -0.10813 0.00000 -0.09878 -0.09878 3.05706 R20 3.15584 -0.10813 0.00000 -0.09878 -0.09878 3.05706 A1 2.10144 -0.01245 0.00000 -0.00391 -0.00376 2.09767 A2 1.86809 0.05984 0.00000 0.02532 0.02468 1.89278 A3 2.31365 -0.04740 0.00000 -0.02141 -0.02092 2.29273 A4 2.10154 -0.01250 0.00000 -0.00395 -0.00380 2.09774 A5 1.86811 0.05991 0.00000 0.02533 0.02469 1.89280 A6 2.31354 -0.04741 0.00000 -0.02139 -0.02089 2.29265 A7 2.06738 0.01078 0.00000 0.00398 0.00385 2.07123 A8 2.11658 -0.00566 0.00000 -0.00237 -0.00231 2.11427 A9 2.09922 -0.00512 0.00000 -0.00161 -0.00154 2.09768 A10 2.11427 0.00171 0.00000 -0.00003 -0.00005 2.11422 A11 2.07888 -0.00110 0.00000 -0.00034 -0.00033 2.07856 A12 2.09003 -0.00061 0.00000 0.00037 0.00038 2.09041 A13 2.11431 0.00170 0.00000 -0.00004 -0.00007 2.11425 A14 2.09008 -0.00061 0.00000 0.00037 0.00038 2.09045 A15 2.07880 -0.00109 0.00000 -0.00032 -0.00031 2.07849 A16 2.06743 0.01075 0.00000 0.00396 0.00383 2.07127 A17 2.11664 -0.00565 0.00000 -0.00237 -0.00231 2.11433 A18 2.09911 -0.00510 0.00000 -0.00159 -0.00152 2.09759 A19 1.91508 0.00213 0.00000 -0.00492 -0.00495 1.91013 A20 1.91508 0.00213 0.00000 -0.00492 -0.00495 1.91013 A21 1.88815 -0.02258 0.00000 -0.00929 -0.00903 1.87912 A22 1.91517 -0.01429 0.00000 -0.02082 -0.02105 1.89412 A23 1.91508 0.01634 0.00000 0.02013 0.02002 1.93510 A24 1.91508 0.01633 0.00000 0.02012 0.02002 1.93510 A25 1.91511 0.00212 0.00000 -0.00489 -0.00492 1.91019 A26 1.91511 0.00212 0.00000 -0.00488 -0.00492 1.91019 A27 1.88802 -0.02249 0.00000 -0.00931 -0.00906 1.87896 A28 1.91519 -0.01427 0.00000 -0.02081 -0.02103 1.89416 A29 1.91511 0.01629 0.00000 0.02010 0.01999 1.93510 A30 1.91511 0.01629 0.00000 0.02010 0.01999 1.93510 A31 1.91241 -0.07468 0.00000 -0.03206 -0.03129 1.88112 A32 1.91006 0.02017 0.00000 0.00651 0.00623 1.91630 A33 1.91006 0.02017 0.00000 0.00651 0.00623 1.91630 A34 1.91032 0.02010 0.00000 0.00642 0.00615 1.91647 A35 1.91032 0.02010 0.00000 0.00642 0.00615 1.91647 A36 1.91063 -0.00584 0.00000 0.00623 0.00625 1.91689 D1 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D2 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D6 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 2.08888 0.00748 0.00000 0.01595 0.01593 2.10481 D10 -2.08881 -0.00748 0.00000 -0.01595 -0.01593 -2.10475 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 -1.05266 0.00748 0.00000 0.01594 0.01593 -1.03673 D13 1.05283 -0.00748 0.00000 -0.01595 -0.01593 1.03690 D14 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D15 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14144 D17 3.14156 0.00001 0.00000 0.00001 0.00001 3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.08874 -0.00748 0.00000 -0.01592 -0.01590 -2.10465 D20 2.08888 0.00748 0.00000 0.01592 0.01591 2.10479 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 1.05297 -0.00748 0.00000 -0.01592 -0.01591 1.03706 D23 -1.05259 0.00747 0.00000 0.01592 0.01590 -1.03669 D24 -3.14140 -0.00001 0.00000 -0.00001 -0.00001 -3.14141 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D28 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D31 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D33 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 D34 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14156 D36 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D38 2.09476 -0.00875 0.00000 -0.00778 -0.00773 2.08703 D39 -2.09473 0.00875 0.00000 0.00779 0.00773 -2.08700 D40 -2.08883 0.00145 0.00000 -0.00019 -0.00015 -2.08898 D41 0.00591 -0.00730 0.00000 -0.00798 -0.00788 -0.00197 D42 2.09961 0.01020 0.00000 0.00759 0.00758 2.10719 D43 2.08886 -0.00145 0.00000 0.00019 0.00015 2.08901 D44 -2.09958 -0.01020 0.00000 -0.00759 -0.00758 -2.10716 D45 -0.00589 0.00729 0.00000 0.00798 0.00788 0.00199 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 -2.09464 0.00872 0.00000 0.00774 0.00768 -2.08696 D48 2.09453 -0.00872 0.00000 -0.00774 -0.00768 2.08686 D49 2.08876 -0.00144 0.00000 0.00020 0.00015 2.08891 D50 -0.00583 0.00728 0.00000 0.00794 0.00783 0.00201 D51 -2.09984 -0.01016 0.00000 -0.00754 -0.00753 -2.10736 D52 -2.08887 0.00144 0.00000 -0.00020 -0.00015 -2.08902 D53 2.09973 0.01016 0.00000 0.00754 0.00753 2.10726 D54 0.00572 -0.00728 0.00000 -0.00794 -0.00783 -0.00211 Item Value Threshold Converged? Maximum Force 0.328139 0.000450 NO RMS Force 0.051365 0.000300 NO Maximum Displacement 0.160206 0.001800 NO RMS Displacement 0.039812 0.001200 NO Predicted change in Energy=-1.197964D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.992679 -4.337442 0.037483 2 6 0 -3.561439 -4.562191 -0.102825 3 6 0 -2.777033 -3.645465 -0.774927 4 6 0 -3.389868 -2.500280 -1.315083 5 6 0 -4.756426 -2.285628 -1.181014 6 6 0 -5.574010 -3.206113 -0.500524 7 6 0 -5.577984 -5.480088 0.801212 8 6 0 -3.217093 -5.850660 0.569778 9 1 0 -1.697212 -3.799305 -0.889951 10 1 0 -2.772653 -1.766808 -1.850857 11 1 0 -5.211587 -1.383677 -1.611462 12 1 0 -6.650712 -3.021022 -0.403911 13 1 0 -6.054782 -5.102850 1.714547 14 1 0 -2.484331 -5.663356 1.364603 15 1 0 -6.341406 -5.975894 0.188685 16 1 0 -2.770890 -6.536450 -0.161224 17 16 0 -4.472251 -6.416591 1.129337 18 8 0 -4.338521 -6.565410 2.734643 19 8 0 -4.764544 -7.863086 0.466574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455557 0.000000 3 C 2.459254 1.381087 0.000000 4 C 2.788118 2.398016 1.406692 0.000000 5 C 2.398017 2.788050 2.435582 1.389795 0.000000 6 C 1.381052 2.459179 2.844541 2.435608 1.406699 7 C 1.493822 2.392962 3.700727 4.259790 3.848214 8 C 2.392879 1.493693 2.620071 3.848064 4.259609 9 H 3.465520 2.162615 1.096772 2.175612 3.425598 10 H 3.886193 3.389980 2.164946 1.098175 2.157132 11 H 3.389936 3.886120 3.426737 2.157152 1.098168 12 H 2.162606 3.465468 3.941190 3.425568 2.175549 13 H 2.127547 3.132397 4.366360 4.801437 4.243435 14 H 3.132268 2.127456 2.955529 4.243319 4.801210 15 H 2.127546 3.132372 4.366258 4.801332 4.243383 16 H 3.132326 2.127457 2.955413 4.243252 4.801230 17 S 2.405380 2.405535 3.765518 4.741754 4.741659 18 O 3.558994 3.559209 4.825082 5.815970 5.815802 19 O 3.558979 3.559154 4.824920 5.815816 5.815723 6 7 8 9 10 6 C 0.000000 7 C 2.620209 0.000000 8 C 3.700572 2.400977 0.000000 9 H 3.941205 4.554717 2.940902 0.000000 10 H 3.426747 5.356472 4.768107 2.492179 0.000000 11 H 2.164903 4.768210 5.356281 4.325121 2.480423 12 H 1.096759 2.941101 4.554631 5.037770 4.325049 13 H 2.955553 1.097190 3.149951 5.241284 5.883337 14 H 4.366104 3.149870 1.097164 3.029398 5.060177 15 H 2.955604 1.097190 3.149960 5.241139 5.883208 16 H 4.366206 3.149914 1.097164 3.029156 5.060073 17 S 3.765301 1.485715 1.486205 4.316080 5.778466 18 O 4.824689 2.540147 2.540691 5.269301 6.819482 19 O 4.824719 2.540146 2.540692 5.269060 6.819290 11 12 13 14 15 11 H 0.000000 12 H 2.492020 0.000000 13 H 5.060194 3.029357 0.000000 14 H 5.883072 5.241021 3.631081 0.000000 15 H 5.060186 3.029539 1.781183 4.044440 0.000000 16 H 5.883134 5.241198 4.044462 1.781167 3.631150 17 S 5.778306 4.315835 2.138408 2.138817 2.138406 18 O 6.819181 5.268723 2.474920 2.475628 3.292564 19 O 6.819151 5.268866 3.292575 3.293120 2.474916 16 17 18 19 16 H 0.000000 17 S 2.138819 0.000000 18 O 3.293077 1.617726 0.000000 19 O 2.475632 1.617726 2.647564 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675049 -0.727738 0.000013 2 6 0 0.675214 0.727819 -0.000112 3 6 0 1.869035 1.422222 -0.000031 4 6 0 3.073002 0.694731 0.000044 5 6 0 3.072844 -0.695064 0.000048 6 6 0 1.868724 -1.422319 -0.000033 7 6 0 -0.742061 -1.200289 0.000117 8 6 0 -0.741654 1.200688 -0.000178 9 1 0 1.887295 2.518843 0.000018 10 1 0 4.026292 1.239917 0.000091 11 1 0 4.025980 -1.240505 -0.000023 12 1 0 1.886868 -2.518927 -0.000132 13 1 0 -0.921971 -1.815467 -0.890397 14 1 0 -0.921453 1.815614 -0.890857 15 1 0 -0.921909 -1.815259 0.890786 16 1 0 -0.921446 1.815890 0.890311 17 16 0 -1.617588 0.000044 0.000010 18 8 0 -2.547510 -0.000232 -1.323729 19 8 0 -2.547386 0.000091 1.323835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5801575 0.6941946 0.6275144 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0522295672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493404519844E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0014 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 0.023175021 0.018415055 -0.014881512 2 6 -0.018862271 0.025041342 -0.010797597 3 6 0.005358284 -0.006664435 0.002804905 4 6 0.000198865 0.005107682 -0.002962449 5 6 0.000804044 0.005017281 -0.003004873 6 6 -0.006515302 -0.004782640 0.003954987 7 6 -0.134270462 0.125910479 -0.046814222 8 6 0.154328327 0.080224841 -0.074890921 9 1 -0.003231416 0.000311071 0.000433806 10 1 -0.001563072 -0.002299622 0.001609060 11 1 0.001068852 -0.002710241 0.001344066 12 1 0.003182206 -0.000705126 -0.000199414 13 1 -0.023934852 0.011569621 0.016012393 14 1 0.028867396 0.003261050 0.010830206 15 1 -0.028934954 -0.003659979 -0.010607266 16 1 0.023873074 -0.011955050 -0.015760233 17 16 -0.033697461 -0.343749410 0.203005386 18 8 -0.006334229 0.016075883 -0.090788469 19 8 0.016487946 0.085592201 0.030712150 ------------------------------------------------------------------- Cartesian Forces: Max 0.343749410 RMS 0.066996679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214309273 RMS 0.033786758 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-01 DEPred=-1.20D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1348D-01 Trust test= 1.06D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06397385 RMS(Int)= 0.01246523 Iteration 2 RMS(Cart)= 0.01803922 RMS(Int)= 0.00098972 Iteration 3 RMS(Cart)= 0.00013312 RMS(Int)= 0.00098529 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00098529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75060 0.02266 0.03696 0.00000 0.03377 2.78437 R2 2.60981 -0.00057 0.00293 0.00000 0.00274 2.61255 R3 2.82291 0.03242 0.13666 0.00000 0.13565 2.95856 R4 2.60988 -0.00060 0.00286 0.00000 0.00266 2.61254 R5 2.82267 0.03253 0.13678 0.00000 0.13577 2.95845 R6 2.65826 0.00110 0.00673 0.00000 0.00694 2.66520 R7 2.07260 -0.00327 -0.00808 0.00000 -0.00808 2.06452 R8 2.62633 -0.00445 -0.00063 0.00000 -0.00024 2.62609 R9 2.07525 -0.00320 -0.00787 0.00000 -0.00787 2.06738 R10 2.65828 0.00110 0.00673 0.00000 0.00693 2.66521 R11 2.07524 -0.00320 -0.00786 0.00000 -0.00786 2.06738 R12 2.07257 -0.00326 -0.00805 0.00000 -0.00805 2.06452 R13 2.07339 0.02771 0.10276 0.00000 0.10276 2.17615 R14 2.07339 0.02771 0.10276 0.00000 0.10276 2.17615 R15 2.80759 0.21431 0.29684 0.00000 0.29905 3.10664 R16 2.07334 0.02768 0.10267 0.00000 0.10267 2.17601 R17 2.07334 0.02768 0.10267 0.00000 0.10267 2.17601 R18 2.80852 0.21374 0.29677 0.00000 0.29898 3.10750 R19 3.05706 -0.09209 -0.19757 0.00000 -0.19757 2.85949 R20 3.05706 -0.09209 -0.19757 0.00000 -0.19757 2.85949 A1 2.09767 -0.00617 -0.00753 0.00000 -0.00672 2.09096 A2 1.89278 0.04040 0.04936 0.00000 0.04579 1.93856 A3 2.29273 -0.03423 -0.04183 0.00000 -0.03907 2.25367 A4 2.09774 -0.00621 -0.00760 0.00000 -0.00679 2.09095 A5 1.89280 0.04045 0.04939 0.00000 0.04581 1.93861 A6 2.29265 -0.03424 -0.04178 0.00000 -0.03902 2.25363 A7 2.07123 0.00676 0.00771 0.00000 0.00700 2.07823 A8 2.11427 -0.00356 -0.00462 0.00000 -0.00427 2.11001 A9 2.09768 -0.00320 -0.00308 0.00000 -0.00273 2.09495 A10 2.11422 -0.00055 -0.00010 0.00000 -0.00021 2.11401 A11 2.07856 -0.00002 -0.00066 0.00000 -0.00060 2.07795 A12 2.09041 0.00058 0.00076 0.00000 0.00081 2.09122 A13 2.11425 -0.00056 -0.00013 0.00000 -0.00024 2.11401 A14 2.09045 0.00058 0.00075 0.00000 0.00081 2.09126 A15 2.07849 -0.00001 -0.00062 0.00000 -0.00057 2.07792 A16 2.07127 0.00674 0.00766 0.00000 0.00695 2.07822 A17 2.11433 -0.00355 -0.00461 0.00000 -0.00426 2.11007 A18 2.09759 -0.00318 -0.00305 0.00000 -0.00269 2.09489 A19 1.91013 0.00140 -0.00990 0.00000 -0.01006 1.90008 A20 1.91013 0.00140 -0.00990 0.00000 -0.01006 1.90007 A21 1.87912 -0.01444 -0.01806 0.00000 -0.01673 1.86239 A22 1.89412 -0.01034 -0.04209 0.00000 -0.04338 1.85074 A23 1.93510 0.01100 0.04004 0.00000 0.03944 1.97454 A24 1.93510 0.01099 0.04003 0.00000 0.03944 1.97454 A25 1.91019 0.00139 -0.00984 0.00000 -0.01000 1.90019 A26 1.91019 0.00139 -0.00983 0.00000 -0.00999 1.90020 A27 1.87896 -0.01436 -0.01811 0.00000 -0.01677 1.86219 A28 1.89416 -0.01032 -0.04206 0.00000 -0.04334 1.85082 A29 1.93510 0.01096 0.03998 0.00000 0.03939 1.97448 A30 1.93510 0.01096 0.03998 0.00000 0.03939 1.97449 A31 1.88112 -0.05205 -0.06258 0.00000 -0.05809 1.82303 A32 1.91630 0.01340 0.01247 0.00000 0.01089 1.92718 A33 1.91630 0.01340 0.01247 0.00000 0.01089 1.92718 A34 1.91647 0.01335 0.01230 0.00000 0.01073 1.92719 A35 1.91647 0.01335 0.01230 0.00000 0.01073 1.92719 A36 1.91689 -0.00208 0.01251 0.00000 0.01272 1.92961 D1 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D2 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D3 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D6 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14140 D7 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D8 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D9 2.10481 0.00545 0.03186 0.00000 0.03175 2.13656 D10 -2.10475 -0.00546 -0.03186 0.00000 -0.03175 -2.13649 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 -1.03673 0.00545 0.03186 0.00000 0.03174 -1.00499 D13 1.03690 -0.00546 -0.03187 0.00000 -0.03175 1.00514 D14 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D15 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D16 -3.14144 0.00000 -0.00001 0.00000 -0.00001 -3.14145 D17 3.14157 0.00001 0.00001 0.00000 0.00001 3.14158 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D19 -2.10465 -0.00545 -0.03181 0.00000 -0.03170 -2.13634 D20 2.10479 0.00545 0.03181 0.00000 0.03170 2.13649 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 1.03706 -0.00545 -0.03182 0.00000 -0.03170 1.00536 D23 -1.03669 0.00545 0.03180 0.00000 0.03169 -1.00500 D24 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D27 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D28 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D29 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D30 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D31 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00011 D33 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14150 D35 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D36 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D37 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.08703 -0.00721 -0.01546 0.00000 -0.01510 2.07193 D39 -2.08700 0.00721 0.01546 0.00000 0.01511 -2.07189 D40 -2.08898 0.00083 -0.00030 0.00000 -0.00005 -2.08903 D41 -0.00197 -0.00639 -0.01575 0.00000 -0.01516 -0.01712 D42 2.10719 0.00804 0.01516 0.00000 0.01506 2.12224 D43 2.08901 -0.00083 0.00029 0.00000 0.00005 2.08905 D44 -2.10716 -0.00804 -0.01516 0.00000 -0.01506 -2.12222 D45 0.00199 0.00639 0.01575 0.00000 0.01515 0.01714 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 -2.08696 0.00719 0.01536 0.00000 0.01501 -2.07195 D48 2.08686 -0.00719 -0.01536 0.00000 -0.01500 2.07185 D49 2.08891 -0.00082 0.00031 0.00000 0.00006 2.08898 D50 0.00201 0.00637 0.01567 0.00000 0.01507 0.01707 D51 -2.10736 -0.00801 -0.01505 0.00000 -0.01494 -2.12231 D52 -2.08902 0.00082 -0.00031 0.00000 -0.00006 -2.08908 D53 2.10726 0.00800 0.01505 0.00000 0.01494 2.12220 D54 -0.00211 -0.00637 -0.01567 0.00000 -0.01507 -0.01718 Item Value Threshold Converged? Maximum Force 0.214309 0.000450 NO RMS Force 0.033787 0.000300 NO Maximum Displacement 0.314984 0.001800 NO RMS Displacement 0.078702 0.001200 NO Predicted change in Energy=-9.489110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.999548 -4.316800 0.026963 2 6 0 -3.550741 -4.544334 -0.115056 3 6 0 -2.773109 -3.621402 -0.789433 4 6 0 -3.387260 -2.473127 -1.331105 5 6 0 -4.753691 -2.258471 -1.197061 6 6 0 -5.573164 -3.181538 -0.514750 7 6 0 -5.677272 -5.483136 0.821613 8 6 0 -3.121437 -5.884406 0.571113 9 1 0 -1.697314 -3.772284 -0.905383 10 1 0 -2.771650 -1.742945 -1.864693 11 1 0 -5.207901 -1.360192 -1.625597 12 1 0 -6.645408 -2.994860 -0.419897 13 1 0 -6.208525 -5.045326 1.744764 14 1 0 -2.317649 -5.656330 1.363479 15 1 0 -6.504593 -5.947127 0.168646 16 1 0 -2.613639 -6.558153 -0.212559 17 16 0 -4.485260 -6.547725 1.206812 18 8 0 -4.358494 -6.677474 2.709079 19 8 0 -4.758766 -7.896684 0.578152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473426 0.000000 3 C 2.471257 1.382498 0.000000 4 C 2.800527 2.407364 1.410363 0.000000 5 C 2.407363 2.800534 2.438533 1.389669 0.000000 6 C 1.382501 2.471267 2.847672 2.438536 1.410367 7 C 1.565604 2.506159 3.807320 4.351839 3.914909 8 C 2.506150 1.565542 2.663382 3.914833 4.351792 9 H 3.474265 2.157746 1.092495 2.173698 3.423177 10 H 3.894435 3.393523 2.164437 1.094010 2.154063 11 H 3.393508 3.894442 3.426435 2.154086 1.094009 12 H 2.157792 3.474300 3.940026 3.423161 2.173670 13 H 2.223334 3.282338 4.500200 4.902725 4.305512 14 H 3.282255 2.223312 2.997233 4.305534 4.902663 15 H 2.223331 3.282310 4.500099 4.902622 4.305461 16 H 3.282315 2.223315 2.997118 4.305470 4.902685 17 S 2.575570 2.575701 3.934440 4.924325 4.924262 18 O 3.630079 3.630219 4.908422 5.911253 5.911150 19 O 3.630063 3.630167 4.908275 5.911114 5.911079 6 7 8 9 10 6 C 0.000000 7 C 2.663467 0.000000 8 C 3.807303 2.599243 0.000000 9 H 3.940023 4.663646 2.944355 0.000000 10 H 3.426423 5.444990 4.817386 2.488512 0.000000 11 H 2.164416 4.817449 5.444941 4.319852 2.477698 12 H 1.092499 2.944512 4.663684 5.032267 4.319806 13 H 2.997131 1.151571 3.407584 5.384695 5.978797 14 H 4.500079 3.407445 1.151493 3.013665 5.093308 15 H 2.997178 1.151571 3.407589 5.384553 5.978669 16 H 4.500181 3.407495 1.151493 3.013423 5.093205 17 S 3.934275 1.643965 1.644420 4.465096 5.954537 18 O 4.908163 2.593867 2.594256 5.346620 6.912817 19 O 4.908185 2.593866 2.594256 5.346405 6.912643 11 12 13 14 15 11 H 0.000000 12 H 2.488428 0.000000 13 H 5.093211 3.013476 0.000000 14 H 5.978707 5.384547 3.956972 0.000000 15 H 5.093201 3.013652 1.839850 4.363794 0.000000 16 H 5.978768 5.384720 4.363825 1.839780 3.957044 17 S 5.954431 4.464893 2.348667 2.348972 2.348662 18 O 6.912626 5.346224 2.648854 2.649231 3.404842 19 O 6.912595 5.346345 3.404854 3.405140 2.648845 16 17 18 19 16 H 0.000000 17 S 2.348976 0.000000 18 O 3.405103 1.513179 0.000000 19 O 2.649238 1.513179 2.487477 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730154 -0.736663 0.000000 2 6 0 0.730249 0.736763 -0.000097 3 6 0 1.929948 1.423801 -0.000003 4 6 0 3.137246 0.694722 0.000057 5 6 0 3.137156 -0.694946 0.000034 6 6 0 1.929760 -1.423871 -0.000053 7 6 0 -0.730800 -1.299452 0.000097 8 6 0 -0.730546 1.299791 -0.000163 9 1 0 1.950839 2.516096 0.000059 10 1 0 4.086452 1.238658 0.000114 11 1 0 4.086270 -1.239041 -0.000036 12 1 0 1.950571 -2.516171 -0.000160 13 1 0 -0.868339 -1.978469 -0.919758 14 1 0 -0.868096 1.978503 -0.920144 15 1 0 -0.868280 -1.978292 0.920092 16 1 0 -0.868089 1.978752 0.919635 17 16 0 -1.737824 -0.000020 0.000011 18 8 0 -2.599752 -0.000161 -1.243689 19 8 0 -2.599642 0.000088 1.243787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5480998 0.6642757 0.5922359 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4211759631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000001 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.661169839094E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9981 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 0.022204970 -0.030221831 0.013128503 2 6 -0.027423857 -0.022440177 0.017980851 3 6 -0.000256341 -0.009668154 0.005580070 4 6 -0.002116504 0.002401223 -0.000978095 5 6 0.002519494 0.001675032 -0.001417072 6 6 -0.001641280 -0.009458462 0.005714503 7 6 -0.042904072 0.074908457 -0.034796835 8 6 0.055965011 0.059208178 -0.044390571 9 1 -0.001681454 0.000227040 0.000189934 10 1 -0.000659250 -0.001374625 0.000909939 11 1 0.000373510 -0.001537270 0.000804429 12 1 0.001676037 -0.000309123 -0.000142374 13 1 0.003922548 -0.006089749 -0.014929803 14 1 -0.008336164 -0.004161768 -0.013717965 15 1 0.008796069 0.008755957 0.011014741 16 1 -0.003467536 0.010673343 0.012208983 17 16 -0.012499356 -0.128103479 0.075642167 18 8 -0.001674291 0.014238620 -0.040029461 19 8 0.007202466 0.041276789 0.007228057 ------------------------------------------------------------------- Cartesian Forces: Max 0.128103479 RMS 0.028933613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056501386 RMS 0.012480730 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01633 0.01673 0.02064 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04527 Eigenvalues --- 0.05775 0.06784 0.08168 0.08218 0.08698 Eigenvalues --- 0.09864 0.09924 0.09984 0.11704 0.11903 Eigenvalues --- 0.13710 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16581 0.22000 0.22573 0.23361 0.24058 Eigenvalues --- 0.24643 0.32349 0.33654 0.33671 0.33804 Eigenvalues --- 0.33823 0.35172 0.37116 0.37230 0.37230 Eigenvalues --- 0.37230 0.37293 0.39757 0.42035 0.43299 Eigenvalues --- 0.44266 0.46239 0.47664 0.48842 0.62642 Eigenvalues --- 1.12472 RFO step: Lambda=-3.80551262D-02 EMin= 1.63301830D-02 Quartic linear search produced a step of 0.30907. Iteration 1 RMS(Cart)= 0.04713539 RMS(Int)= 0.00123762 Iteration 2 RMS(Cart)= 0.00195891 RMS(Int)= 0.00036456 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00036456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78437 -0.02393 0.01044 -0.09726 -0.08767 2.69671 R2 2.61255 -0.00813 0.00085 -0.02075 -0.01993 2.59262 R3 2.95856 -0.03873 0.04193 -0.12607 -0.08445 2.87411 R4 2.61254 -0.00811 0.00082 -0.02072 -0.01992 2.59262 R5 2.95845 -0.03870 0.04196 -0.12600 -0.08434 2.87410 R6 2.66520 -0.00099 0.00214 -0.00042 0.00176 2.66696 R7 2.06452 -0.00171 -0.00250 -0.00477 -0.00727 2.05725 R8 2.62609 -0.00591 -0.00007 -0.00927 -0.00928 2.61681 R9 2.06738 -0.00173 -0.00243 -0.00489 -0.00732 2.06006 R10 2.66521 -0.00099 0.00214 -0.00042 0.00175 2.66696 R11 2.06738 -0.00173 -0.00243 -0.00489 -0.00732 2.06006 R12 2.06452 -0.00171 -0.00249 -0.00478 -0.00727 2.05725 R13 2.17615 -0.01609 0.03176 -0.05300 -0.02124 2.15491 R14 2.17615 -0.01609 0.03176 -0.05300 -0.02124 2.15491 R15 3.10664 0.05650 0.09243 0.05101 0.14404 3.25068 R16 2.17601 -0.01608 0.03173 -0.05297 -0.02124 2.15477 R17 2.17601 -0.01608 0.03173 -0.05297 -0.02124 2.15477 R18 3.10750 0.05622 0.09241 0.05087 0.14388 3.25138 R19 2.85949 -0.04110 -0.06106 -0.09352 -0.15458 2.70492 R20 2.85949 -0.04110 -0.06106 -0.09352 -0.15458 2.70492 A1 2.09096 0.00184 -0.00208 0.01216 0.01030 2.10126 A2 1.93856 0.01734 0.01415 0.03041 0.04376 1.98232 A3 2.25367 -0.01918 -0.01207 -0.04257 -0.05406 2.19961 A4 2.09095 0.00183 -0.00210 0.01215 0.01027 2.10121 A5 1.93861 0.01736 0.01416 0.03038 0.04374 1.98235 A6 2.25363 -0.01918 -0.01206 -0.04253 -0.05400 2.19963 A7 2.07823 0.00184 0.00216 -0.00053 0.00148 2.07971 A8 2.11001 -0.00093 -0.00132 0.00027 -0.00097 2.10903 A9 2.09495 -0.00091 -0.00084 0.00026 -0.00051 2.09444 A10 2.11401 -0.00367 -0.00006 -0.01163 -0.01175 2.10225 A11 2.07795 0.00143 -0.00019 0.00346 0.00330 2.08125 A12 2.09122 0.00224 0.00025 0.00817 0.00845 2.09968 A13 2.11401 -0.00367 -0.00007 -0.01162 -0.01176 2.10225 A14 2.09126 0.00223 0.00025 0.00815 0.00843 2.09969 A15 2.07792 0.00144 -0.00018 0.00348 0.00333 2.08125 A16 2.07822 0.00183 0.00215 -0.00053 0.00147 2.07969 A17 2.11007 -0.00094 -0.00132 0.00023 -0.00101 2.10907 A18 2.09489 -0.00090 -0.00083 0.00029 -0.00046 2.09443 A19 1.90008 0.00133 -0.00311 -0.00137 -0.00461 1.89546 A20 1.90007 0.00133 -0.00311 -0.00138 -0.00462 1.89545 A21 1.86239 -0.00553 -0.00517 -0.00397 -0.00855 1.85384 A22 1.85074 -0.00353 -0.01341 -0.02160 -0.03550 1.81524 A23 1.97454 0.00325 0.01219 0.01390 0.02585 2.00039 A24 1.97454 0.00325 0.01219 0.01390 0.02585 2.00038 A25 1.90019 0.00131 -0.00309 -0.00137 -0.00459 1.89561 A26 1.90020 0.00131 -0.00309 -0.00136 -0.00458 1.89561 A27 1.86219 -0.00548 -0.00518 -0.00396 -0.00855 1.85364 A28 1.85082 -0.00351 -0.01340 -0.02157 -0.03545 1.81537 A29 1.97448 0.00323 0.01217 0.01386 0.02579 2.00028 A30 1.97449 0.00324 0.01217 0.01387 0.02580 2.00029 A31 1.82303 -0.02369 -0.01795 -0.05286 -0.07039 1.75263 A32 1.92718 0.00451 0.00336 -0.00354 -0.00158 1.92560 A33 1.92718 0.00451 0.00337 -0.00354 -0.00158 1.92560 A34 1.92719 0.00450 0.00332 -0.00360 -0.00169 1.92551 A35 1.92719 0.00450 0.00331 -0.00360 -0.00169 1.92550 A36 1.92961 0.00440 0.00393 0.06056 0.06453 1.99414 D1 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D2 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D3 3.14144 0.00000 0.00000 0.00003 0.00003 3.14146 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00019 0.00000 0.00000 -0.00006 -0.00007 0.00012 D6 -3.14140 0.00000 0.00000 -0.00006 -0.00006 -3.14147 D7 -3.14145 0.00000 0.00000 -0.00003 -0.00004 -3.14149 D8 0.00014 0.00000 0.00000 -0.00003 -0.00004 0.00010 D9 2.13656 0.00138 0.00981 0.01355 0.02331 2.15986 D10 -2.13649 -0.00138 -0.00981 -0.01355 -0.02330 -2.15979 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 -1.00499 0.00138 0.00981 0.01353 0.02328 -0.98171 D13 1.00514 -0.00138 -0.00981 -0.01357 -0.02333 0.98182 D14 -3.14152 0.00000 0.00000 -0.00002 -0.00003 -3.14155 D15 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009 D16 -3.14145 0.00000 0.00000 -0.00004 -0.00005 -3.14150 D17 3.14158 0.00000 0.00000 0.00002 0.00003 -3.14158 D18 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.13634 -0.00138 -0.00980 -0.01352 -0.02326 -2.15960 D20 2.13649 0.00138 0.00980 0.01353 0.02327 2.15976 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 1.00536 -0.00138 -0.00980 -0.01356 -0.02330 0.98206 D23 -1.00500 0.00138 0.00979 0.01350 0.02323 -0.98176 D24 -3.14142 0.00000 0.00000 -0.00003 -0.00004 -3.14145 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D27 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D28 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D29 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 3.14147 0.00000 0.00000 0.00005 0.00006 3.14153 D31 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D32 -0.00011 0.00000 0.00000 0.00004 0.00005 -0.00007 D33 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D34 3.14150 0.00000 0.00000 0.00004 0.00005 3.14155 D35 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D36 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.07193 -0.00585 -0.00467 -0.03590 -0.04026 2.03167 D39 -2.07189 0.00585 0.00467 0.03590 0.04026 -2.03164 D40 -2.08903 0.00011 -0.00002 -0.00385 -0.00380 -2.09283 D41 -0.01712 -0.00574 -0.00468 -0.03976 -0.04406 -0.06118 D42 2.12224 0.00596 0.00465 0.03205 0.03645 2.15870 D43 2.08905 -0.00011 0.00001 0.00385 0.00380 2.09285 D44 -2.12222 -0.00596 -0.00465 -0.03205 -0.03646 -2.15868 D45 0.01714 0.00574 0.00468 0.03975 0.04405 0.06120 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 -2.07195 0.00584 0.00464 0.03586 0.04018 -2.03177 D48 2.07185 -0.00584 -0.00464 -0.03586 -0.04018 2.03168 D49 2.08898 -0.00010 0.00002 0.00385 0.00380 2.09278 D50 0.01707 0.00574 0.00466 0.03971 0.04398 0.06106 D51 -2.12231 -0.00595 -0.00462 -0.03201 -0.03638 -2.15868 D52 -2.08908 0.00010 -0.00002 -0.00386 -0.00381 -2.09289 D53 2.12220 0.00595 0.00462 0.03200 0.03637 2.15857 D54 -0.01718 -0.00574 -0.00466 -0.03971 -0.04399 -0.06117 Item Value Threshold Converged? Maximum Force 0.056501 0.000450 NO RMS Force 0.012481 0.000300 NO Maximum Displacement 0.165916 0.001800 NO RMS Displacement 0.047105 0.001200 NO Predicted change in Energy=-2.439778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.979129 -4.344510 0.038983 2 6 0 -3.575941 -4.564898 -0.098576 3 6 0 -2.792847 -3.656939 -0.765385 4 6 0 -3.392668 -2.502816 -1.313074 5 6 0 -4.754269 -2.288923 -1.179505 6 6 0 -5.560989 -3.222107 -0.493848 7 6 0 -5.695893 -5.446350 0.804082 8 6 0 -3.096238 -5.854592 0.549297 9 1 0 -1.721715 -3.817802 -0.874714 10 1 0 -2.771790 -1.780406 -1.843195 11 1 0 -5.215089 -1.396565 -1.603456 12 1 0 -6.630673 -3.046636 -0.393118 13 1 0 -6.243378 -4.978406 1.688186 14 1 0 -2.275551 -5.601645 1.299410 15 1 0 -6.532611 -5.859328 0.148564 16 1 0 -2.564710 -6.482608 -0.240166 17 16 0 -4.489938 -6.594945 1.234710 18 8 0 -4.362529 -6.672173 2.658315 19 8 0 -4.749462 -7.850664 0.598576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427035 0.000000 3 C 2.428907 1.371955 0.000000 4 C 2.781503 2.400162 1.411293 0.000000 5 C 2.400148 2.781533 2.426960 1.384756 0.000000 6 C 1.371954 2.428939 2.815212 2.426959 1.411296 7 C 1.520914 2.466971 3.754050 4.295531 3.845857 8 C 2.466991 1.520909 2.578782 3.845868 4.295558 9 H 3.423888 2.144457 1.088647 2.171043 3.409802 10 H 3.871636 3.382861 2.164137 1.090134 2.151580 11 H 3.382849 3.871667 3.417442 2.151588 1.090135 12 H 2.144478 3.423925 3.903839 3.409800 2.171042 13 H 2.172560 3.237086 4.435363 4.823137 4.204094 14 H 3.237035 2.172608 2.883203 4.204256 4.823193 15 H 2.172553 3.237055 4.435274 4.823049 4.204053 16 H 3.237098 2.172613 2.883107 4.204211 4.823227 17 S 2.594904 2.595021 3.938575 4.943756 4.943696 18 O 3.557964 3.558058 4.824651 5.839187 5.839109 19 O 3.557949 3.558009 4.824527 5.839073 5.839054 6 7 8 9 10 6 C 0.000000 7 C 2.578775 0.000000 8 C 3.754081 2.643819 0.000000 9 H 3.903836 4.611357 2.840006 0.000000 10 H 3.417436 5.384942 4.735850 2.488291 0.000000 11 H 2.164135 4.735839 5.384968 4.312437 2.484858 12 H 1.088651 2.840023 4.611398 4.992444 4.312429 13 H 2.882969 1.140329 3.459661 5.325494 5.894893 14 H 4.435322 3.459509 1.140254 2.866294 4.972332 15 H 2.882998 1.140330 3.459663 5.325377 5.894784 16 H 4.435415 3.459565 1.140254 2.866092 4.972251 17 S 3.938413 1.720185 1.720556 4.452555 5.967019 18 O 4.824458 2.592041 2.592274 5.253915 6.835453 19 O 4.824469 2.592043 2.592273 5.253742 6.835309 11 12 13 14 15 11 H 0.000000 12 H 2.488278 0.000000 13 H 4.972109 2.865931 0.000000 14 H 5.894931 5.325393 4.035248 0.000000 15 H 4.972092 2.866056 1.797252 4.417398 0.000000 16 H 5.894990 5.325538 4.417438 1.797221 4.035322 17 S 5.966924 4.452311 2.427631 2.427827 2.427624 18 O 6.835319 5.253593 2.710644 2.710744 3.415965 19 O 6.835287 5.253675 3.415977 3.416064 2.710636 16 17 18 19 16 H 0.000000 17 S 2.427834 0.000000 18 O 3.416032 1.431380 0.000000 19 O 2.710757 1.431380 2.404388 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714475 -0.713462 -0.000007 2 6 0 0.714532 0.713573 -0.000068 3 6 0 1.898003 1.407588 0.000010 4 6 0 3.114599 0.692297 0.000046 5 6 0 3.114532 -0.692458 0.000013 6 6 0 1.897859 -1.407624 -0.000042 7 6 0 -0.679486 -1.321779 0.000071 8 6 0 -0.679360 1.322040 -0.000133 9 1 0 1.906560 2.496201 0.000052 10 1 0 4.055819 1.242296 0.000100 11 1 0 4.055690 -1.242562 -0.000021 12 1 0 1.906315 -2.496242 -0.000112 13 1 0 -0.772752 -2.017641 -0.898499 14 1 0 -0.772732 2.017607 -0.898826 15 1 0 -0.772701 -2.017504 0.898753 16 1 0 -0.772733 2.017818 0.898395 17 16 0 -1.780436 -0.000058 0.000011 18 8 0 -2.557384 -0.000100 -1.202154 19 8 0 -2.557293 0.000088 1.202234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5945282 0.6782823 0.6010017 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7007822056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.934719699303E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9973 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 0.000763412 -0.023644263 0.013390505 2 6 -0.005345287 -0.022697756 0.013984678 3 6 0.008478513 0.006923026 -0.005553947 4 6 0.004276392 0.000266920 -0.000958298 5 6 -0.004094706 0.001583677 -0.000129310 6 6 -0.006864967 0.009332868 -0.004052756 7 6 -0.025968895 0.037387725 -0.016511499 8 6 0.032297421 0.028144036 -0.022170568 9 1 0.000546291 0.000553053 -0.000417316 10 1 0.000128966 -0.000268289 0.000129209 11 1 -0.000176507 -0.000221317 0.000157638 12 1 -0.000418906 0.000701501 -0.000325235 13 1 0.006002382 -0.008622073 -0.009521178 14 1 -0.010014439 -0.006096069 -0.007943795 15 1 0.009676499 0.002570090 0.010038389 16 1 -0.006345322 0.005083946 0.011595616 17 16 -0.001918175 -0.020700366 0.012204345 18 8 0.003429121 0.006852805 0.024017017 19 8 -0.004451793 -0.017149514 -0.017933496 ------------------------------------------------------------------- Cartesian Forces: Max 0.037387725 RMS 0.012667732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023822060 RMS 0.006135381 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.74D-02 DEPred=-2.44D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 8.4853D-01 1.2107D+00 Trust test= 1.12D+00 RLast= 4.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01626 0.01682 0.02020 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04462 Eigenvalues --- 0.05744 0.06857 0.08021 0.08229 0.08886 Eigenvalues --- 0.09763 0.09912 0.10075 0.11251 0.12171 Eigenvalues --- 0.12844 0.15804 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22571 0.22911 0.24083 Eigenvalues --- 0.24657 0.30375 0.33654 0.33686 0.33804 Eigenvalues --- 0.33816 0.35215 0.36653 0.37230 0.37230 Eigenvalues --- 0.37230 0.37280 0.39757 0.41935 0.43681 Eigenvalues --- 0.44794 0.46217 0.47668 0.50597 0.63073 Eigenvalues --- 1.11975 RFO step: Lambda=-1.03504416D-02 EMin= 1.62554239D-02 Quartic linear search produced a step of 0.10451. Iteration 1 RMS(Cart)= 0.01460482 RMS(Int)= 0.00033357 Iteration 2 RMS(Cart)= 0.00029282 RMS(Int)= 0.00014470 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69671 0.00361 -0.00916 -0.00179 -0.01107 2.68564 R2 2.59262 0.01336 -0.00208 0.02825 0.02617 2.61879 R3 2.87411 -0.01505 -0.00883 -0.04227 -0.05114 2.82297 R4 2.59262 0.01336 -0.00208 0.02826 0.02618 2.61880 R5 2.87410 -0.01505 -0.00881 -0.04229 -0.05116 2.82295 R6 2.66696 0.00100 0.00018 0.00308 0.00326 2.67022 R7 2.05725 0.00050 -0.00076 0.00065 -0.00011 2.05714 R8 2.61681 0.00505 -0.00097 0.01118 0.01020 2.62701 R9 2.06006 -0.00017 -0.00077 -0.00143 -0.00220 2.05786 R10 2.66696 0.00100 0.00018 0.00308 0.00326 2.67022 R11 2.06006 -0.00017 -0.00077 -0.00144 -0.00220 2.05786 R12 2.05725 0.00049 -0.00076 0.00064 -0.00012 2.05713 R13 2.15491 -0.01380 -0.00222 -0.03374 -0.03596 2.11895 R14 2.15491 -0.01380 -0.00222 -0.03374 -0.03596 2.11895 R15 3.25068 0.02262 0.01505 0.04849 0.06363 3.31431 R16 2.15477 -0.01379 -0.00222 -0.03370 -0.03592 2.11884 R17 2.15477 -0.01379 -0.00222 -0.03371 -0.03593 2.11884 R18 3.25138 0.02245 0.01504 0.04838 0.06350 3.31488 R19 2.70492 0.02382 -0.01615 0.04263 0.02648 2.73139 R20 2.70492 0.02382 -0.01615 0.04263 0.02648 2.73139 A1 2.10126 -0.00144 0.00108 -0.00104 0.00006 2.10131 A2 1.98232 0.00549 0.00457 0.01269 0.01723 1.99954 A3 2.19961 -0.00405 -0.00565 -0.01166 -0.01728 2.18233 A4 2.10121 -0.00144 0.00107 -0.00103 0.00007 2.10128 A5 1.98235 0.00550 0.00457 0.01267 0.01720 1.99955 A6 2.19963 -0.00406 -0.00564 -0.01165 -0.01727 2.18236 A7 2.07971 0.00044 0.00015 -0.00069 -0.00054 2.07917 A8 2.10903 0.00053 -0.00010 0.00509 0.00500 2.11403 A9 2.09444 -0.00097 -0.00005 -0.00441 -0.00446 2.08999 A10 2.10225 0.00100 -0.00123 0.00171 0.00047 2.10273 A11 2.08125 -0.00079 0.00035 -0.00284 -0.00248 2.07877 A12 2.09968 -0.00022 0.00088 0.00112 0.00201 2.10169 A13 2.10225 0.00100 -0.00123 0.00172 0.00048 2.10272 A14 2.09969 -0.00022 0.00088 0.00111 0.00200 2.10169 A15 2.08125 -0.00079 0.00035 -0.00283 -0.00247 2.07877 A16 2.07969 0.00044 0.00015 -0.00068 -0.00053 2.07916 A17 2.10907 0.00053 -0.00011 0.00508 0.00498 2.11404 A18 2.09443 -0.00097 -0.00005 -0.00440 -0.00445 2.08999 A19 1.89546 0.00270 -0.00048 0.01858 0.01803 1.91349 A20 1.89545 0.00270 -0.00048 0.01858 0.01802 1.91348 A21 1.85384 -0.00212 -0.00089 -0.00232 -0.00300 1.85084 A22 1.81524 -0.00038 -0.00371 -0.00643 -0.01045 1.80479 A23 2.00039 -0.00118 0.00270 -0.01239 -0.00980 1.99059 A24 2.00038 -0.00118 0.00270 -0.01239 -0.00980 1.99058 A25 1.89561 0.00268 -0.00048 0.01855 0.01800 1.91360 A26 1.89561 0.00268 -0.00048 0.01855 0.01800 1.91362 A27 1.85364 -0.00208 -0.00089 -0.00227 -0.00295 1.85069 A28 1.81537 -0.00038 -0.00371 -0.00644 -0.01046 1.80491 A29 2.00028 -0.00118 0.00270 -0.01239 -0.00980 1.99048 A30 2.00029 -0.00118 0.00270 -0.01239 -0.00980 1.99049 A31 1.75263 -0.00678 -0.00736 -0.02078 -0.02848 1.72415 A32 1.92560 0.00007 -0.00017 -0.01020 -0.01094 1.91466 A33 1.92560 0.00007 -0.00017 -0.01020 -0.01094 1.91466 A34 1.92551 0.00007 -0.00018 -0.01019 -0.01094 1.91457 A35 1.92550 0.00007 -0.00018 -0.01019 -0.01094 1.91457 A36 1.99414 0.00501 0.00674 0.05168 0.05866 2.05280 D1 -0.00015 0.00000 0.00001 0.00007 0.00007 -0.00007 D2 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D3 3.14146 0.00000 0.00000 0.00004 0.00005 3.14151 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00012 0.00000 -0.00001 -0.00007 -0.00007 0.00005 D6 -3.14147 0.00000 -0.00001 -0.00006 -0.00007 -3.14154 D7 -3.14149 0.00000 0.00000 -0.00004 -0.00004 -3.14153 D8 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D9 2.15986 -0.00113 0.00244 -0.00560 -0.00322 2.15664 D10 -2.15979 0.00113 -0.00244 0.00560 0.00322 -2.15658 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D12 -0.98171 -0.00114 0.00243 -0.00563 -0.00325 -0.98496 D13 0.98182 0.00113 -0.00244 0.00557 0.00319 0.98501 D14 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D15 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D16 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D17 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.15960 0.00113 -0.00243 0.00559 0.00321 -2.15639 D20 2.15976 -0.00113 0.00243 -0.00559 -0.00321 2.15655 D21 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D22 0.98206 0.00113 -0.00243 0.00554 0.00316 0.98522 D23 -0.98176 -0.00113 0.00243 -0.00563 -0.00326 -0.98502 D24 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 D29 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 D30 3.14153 0.00000 0.00001 0.00004 0.00005 3.14157 D31 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D32 -0.00007 0.00000 0.00001 0.00004 0.00004 -0.00002 D33 -0.00005 0.00000 0.00001 0.00004 0.00004 -0.00001 D34 3.14155 0.00000 0.00000 0.00003 0.00004 3.14158 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.03167 -0.00331 -0.00421 -0.02603 -0.03006 2.00161 D39 -2.03164 0.00331 0.00421 0.02603 0.03006 -2.00158 D40 -2.09283 -0.00120 -0.00040 -0.01424 -0.01459 -2.10743 D41 -0.06118 -0.00451 -0.00460 -0.04026 -0.04465 -0.10583 D42 2.15870 0.00212 0.00381 0.01179 0.01546 2.17416 D43 2.09285 0.00120 0.00040 0.01423 0.01459 2.10744 D44 -2.15868 -0.00212 -0.00381 -0.01179 -0.01547 -2.17415 D45 0.06120 0.00451 0.00460 0.04026 0.04465 0.10584 D46 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D47 -2.03177 0.00332 0.00420 0.02603 0.03005 -2.00172 D48 2.03168 -0.00332 -0.00420 -0.02603 -0.03005 2.00162 D49 2.09278 0.00120 0.00040 0.01423 0.01459 2.10737 D50 0.06106 0.00451 0.00460 0.04026 0.04464 0.10570 D51 -2.15868 -0.00212 -0.00380 -0.01180 -0.01546 -2.17414 D52 -2.09289 -0.00120 -0.00040 -0.01424 -0.01459 -2.10749 D53 2.15857 0.00212 0.00380 0.01179 0.01546 2.17403 D54 -0.06117 -0.00451 -0.00460 -0.04027 -0.04465 -0.10581 Item Value Threshold Converged? Maximum Force 0.023822 0.000450 NO RMS Force 0.006135 0.000300 NO Maximum Displacement 0.060738 0.001800 NO RMS Displacement 0.014603 0.001200 NO Predicted change in Energy=-5.681712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.977741 -4.359952 0.047558 2 6 0 -3.580315 -4.579446 -0.089456 3 6 0 -2.789235 -3.662353 -0.762951 4 6 0 -3.390381 -2.507013 -1.311071 5 6 0 -4.757294 -2.292295 -1.176996 6 6 0 -5.565547 -3.226256 -0.490651 7 6 0 -5.703958 -5.429542 0.796004 8 6 0 -3.085188 -5.840817 0.539309 9 1 0 -1.717753 -3.818579 -0.874960 10 1 0 -2.768398 -1.786608 -1.840231 11 1 0 -5.219568 -1.401560 -1.599786 12 1 0 -6.634668 -3.046231 -0.392689 13 1 0 -6.247015 -4.977733 1.666790 14 1 0 -2.276016 -5.601492 1.277652 15 1 0 -6.530286 -5.840407 0.159073 16 1 0 -2.559216 -6.464223 -0.230045 17 16 0 -4.491859 -6.614489 1.246258 18 8 0 -4.356490 -6.650623 2.684842 19 8 0 -4.754492 -7.862696 0.566434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421179 0.000000 3 C 2.435801 1.385808 0.000000 4 C 2.792663 2.413172 1.413019 0.000000 5 C 2.413159 2.792685 2.433465 1.390155 0.000000 6 C 1.385803 2.435822 2.823514 2.433464 1.413020 7 C 1.493849 2.452867 3.748187 4.281772 3.825078 8 C 2.452863 1.493838 2.555225 3.825088 4.281782 9 H 3.430983 2.159878 1.088589 2.169811 3.414613 10 H 3.881628 3.394756 2.163189 1.088970 2.156689 11 H 3.394746 3.881650 3.423156 2.156689 1.088970 12 H 2.159881 3.431002 3.912039 3.414613 2.169813 13 H 2.148167 3.217812 4.426071 4.809622 4.185447 14 H 3.217743 2.148198 2.861418 4.185582 4.809660 15 H 2.148158 3.217782 4.426004 4.809558 4.185414 16 H 3.217807 2.148206 2.861358 4.185565 4.809704 17 S 2.599212 2.599316 3.956129 4.962312 4.962256 18 O 3.548013 3.548091 4.824243 5.836968 5.836905 19 O 3.547998 3.548044 4.824146 5.836880 5.836860 6 7 8 9 10 6 C 0.000000 7 C 2.555212 0.000000 8 C 3.748190 2.663268 0.000000 9 H 3.912040 4.612716 2.821256 0.000000 10 H 3.423156 5.370122 4.711600 2.482843 0.000000 11 H 2.163191 4.711590 5.370131 4.316255 2.492852 12 H 1.088589 2.821238 4.612715 5.000516 4.316257 13 H 2.861227 1.121298 3.466018 5.321498 5.880752 14 H 4.426020 3.465882 1.121244 2.850294 4.951461 15 H 2.861233 1.121299 3.466018 5.321418 5.880673 16 H 4.426101 3.465940 1.121243 2.850159 4.951417 17 S 3.955981 1.753856 1.754158 4.473516 5.983742 18 O 4.824092 2.621911 2.622081 5.258859 6.830590 19 O 4.824087 2.621913 2.622081 5.258734 6.830480 11 12 13 14 15 11 H 0.000000 12 H 2.482848 0.000000 13 H 4.951280 2.849987 0.000000 14 H 5.880780 5.321395 4.038482 0.000000 15 H 4.951256 2.850046 1.760017 4.405351 0.000000 16 H 5.880835 5.321506 4.405393 1.760017 4.038559 17 S 5.983657 4.473281 2.436471 2.436619 2.436464 18 O 6.830490 5.258606 2.721962 2.721990 3.429482 19 O 6.830453 5.258642 3.429492 3.429537 2.721955 16 17 18 19 16 H 0.000000 17 S 2.436628 0.000000 18 O 3.429505 1.445391 0.000000 19 O 2.722011 1.445391 2.472889 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701101 -0.710540 -0.000010 2 6 0 0.701150 0.710638 -0.000038 3 6 0 1.896522 1.411744 0.000010 4 6 0 3.114271 0.695010 0.000028 5 6 0 3.114210 -0.695146 0.000001 6 6 0 1.896395 -1.411770 -0.000022 7 6 0 -0.657557 -1.331535 0.000041 8 6 0 -0.657450 1.331732 -0.000096 9 1 0 1.910440 2.500245 0.000028 10 1 0 4.053376 1.246317 0.000068 11 1 0 4.053266 -1.246535 -0.000003 12 1 0 1.910213 -2.500271 -0.000053 13 1 0 -0.757534 -2.019261 -0.879929 14 1 0 -0.757525 2.019221 -0.880171 15 1 0 -0.757494 -2.019171 0.880087 16 1 0 -0.757537 2.019388 0.879846 17 16 0 -1.799122 -0.000054 0.000009 18 8 0 -2.547732 -0.000056 -1.236413 19 8 0 -2.547656 0.000073 1.236476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5485320 0.6767823 0.6009375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2349846376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100283324238 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079281 -0.002471978 0.001400907 2 6 -0.000550813 -0.002377219 0.001460754 3 6 -0.000809478 0.006346654 -0.003477588 4 6 0.002839734 -0.004421697 0.001995426 5 6 -0.003616537 -0.003406759 0.002630025 6 6 0.002025046 0.005904226 -0.003759388 7 6 -0.014362388 0.012883996 -0.004672816 8 6 0.016313029 0.008001340 -0.007642911 9 1 -0.000424699 -0.000163625 0.000173892 10 1 -0.000124050 0.000098432 -0.000032669 11 1 0.000139332 0.000056594 -0.000058714 12 1 0.000379957 -0.000290325 0.000093551 13 1 0.002414760 -0.004514692 -0.002045321 14 1 -0.004003062 -0.003499398 -0.001411211 15 1 0.003565433 -0.001008474 0.004082156 16 1 -0.002855501 -0.000001393 0.004702489 17 16 -0.000934319 -0.010438056 0.006147933 18 8 0.000620581 0.001655946 0.003710556 19 8 -0.000696306 -0.002353573 -0.003297070 ------------------------------------------------------------------- Cartesian Forces: Max 0.016313029 RMS 0.004722865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008897125 RMS 0.001970035 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -6.81D-03 DEPred=-5.68D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.4270D+00 6.2164D-01 Trust test= 1.20D+00 RLast= 2.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01686 0.02012 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04434 Eigenvalues --- 0.05700 0.06848 0.07991 0.08178 0.08563 Eigenvalues --- 0.09033 0.09706 0.09922 0.11979 0.12365 Eigenvalues --- 0.12455 0.15455 0.16000 0.16000 0.16001 Eigenvalues --- 0.16030 0.22000 0.22000 0.22634 0.24091 Eigenvalues --- 0.24661 0.28841 0.33654 0.33672 0.33804 Eigenvalues --- 0.33848 0.35251 0.36223 0.37230 0.37230 Eigenvalues --- 0.37230 0.38025 0.39757 0.41947 0.43102 Eigenvalues --- 0.45339 0.47491 0.47670 0.51299 0.59420 Eigenvalues --- 1.11811 RFO step: Lambda=-1.33589090D-03 EMin= 1.62213817D-02 Quartic linear search produced a step of 0.35072. Iteration 1 RMS(Cart)= 0.00912641 RMS(Int)= 0.00026203 Iteration 2 RMS(Cart)= 0.00019918 RMS(Int)= 0.00019351 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68564 0.00320 -0.00388 0.00430 0.00039 2.68603 R2 2.61879 0.00234 0.00918 -0.00037 0.00880 2.62759 R3 2.82297 0.00086 -0.01794 0.00869 -0.00926 2.81371 R4 2.61880 0.00234 0.00918 -0.00038 0.00879 2.62759 R5 2.82295 0.00086 -0.01794 0.00866 -0.00929 2.81365 R6 2.67022 -0.00506 0.00114 -0.01588 -0.01474 2.65548 R7 2.05714 -0.00041 -0.00004 -0.00242 -0.00246 2.05467 R8 2.62701 0.00077 0.00358 -0.00126 0.00232 2.62933 R9 2.05786 0.00001 -0.00077 -0.00030 -0.00107 2.05678 R10 2.67022 -0.00506 0.00114 -0.01588 -0.01474 2.65548 R11 2.05786 0.00001 -0.00077 -0.00030 -0.00107 2.05678 R12 2.05713 -0.00041 -0.00004 -0.00242 -0.00246 2.05467 R13 2.11895 -0.00458 -0.01261 -0.00849 -0.02110 2.09784 R14 2.11895 -0.00458 -0.01261 -0.00849 -0.02110 2.09785 R15 3.31431 0.00890 0.02232 0.01840 0.04074 3.35504 R16 2.11884 -0.00457 -0.01260 -0.00846 -0.02106 2.09779 R17 2.11884 -0.00457 -0.01260 -0.00846 -0.02106 2.09778 R18 3.31488 0.00878 0.02227 0.01830 0.04059 3.35547 R19 2.73139 0.00371 0.00929 -0.01051 -0.00122 2.73017 R20 2.73139 0.00371 0.00929 -0.01051 -0.00122 2.73017 A1 2.10131 -0.00135 0.00002 -0.00355 -0.00352 2.09779 A2 1.99954 0.00176 0.00604 0.00522 0.01121 2.01076 A3 2.18233 -0.00041 -0.00606 -0.00167 -0.00769 2.17464 A4 2.10128 -0.00135 0.00002 -0.00354 -0.00351 2.09777 A5 1.99955 0.00177 0.00603 0.00522 0.01121 2.01076 A6 2.18236 -0.00041 -0.00606 -0.00168 -0.00770 2.17466 A7 2.07917 0.00052 -0.00019 0.00240 0.00221 2.08138 A8 2.11403 -0.00053 0.00175 -0.00448 -0.00272 2.11131 A9 2.08999 0.00001 -0.00156 0.00208 0.00052 2.09050 A10 2.10273 0.00083 0.00017 0.00114 0.00131 2.10403 A11 2.07877 -0.00025 -0.00087 0.00108 0.00021 2.07898 A12 2.10169 -0.00058 0.00071 -0.00222 -0.00151 2.10017 A13 2.10272 0.00083 0.00017 0.00114 0.00131 2.10403 A14 2.10169 -0.00058 0.00070 -0.00222 -0.00152 2.10017 A15 2.07877 -0.00025 -0.00087 0.00108 0.00021 2.07898 A16 2.07916 0.00052 -0.00019 0.00241 0.00221 2.08137 A17 2.11404 -0.00052 0.00175 -0.00448 -0.00273 2.11131 A18 2.08999 0.00001 -0.00156 0.00207 0.00052 2.09050 A19 1.91349 0.00240 0.00632 0.02221 0.02833 1.94182 A20 1.91348 0.00240 0.00632 0.02221 0.02833 1.94181 A21 1.85084 -0.00167 -0.00105 -0.00766 -0.00853 1.84230 A22 1.80479 0.00022 -0.00367 0.00700 0.00221 1.80700 A23 1.99059 -0.00148 -0.00344 -0.02007 -0.02358 1.96702 A24 1.99058 -0.00148 -0.00344 -0.02007 -0.02357 1.96701 A25 1.91360 0.00239 0.00631 0.02218 0.02828 1.94189 A26 1.91362 0.00239 0.00631 0.02218 0.02829 1.94191 A27 1.85069 -0.00164 -0.00103 -0.00762 -0.00848 1.84222 A28 1.80491 0.00022 -0.00367 0.00697 0.00219 1.80710 A29 1.99048 -0.00148 -0.00344 -0.02004 -0.02356 1.96692 A30 1.99049 -0.00148 -0.00344 -0.02005 -0.02356 1.96694 A31 1.72415 -0.00022 -0.00999 0.00484 -0.00541 1.71874 A32 1.91466 -0.00035 -0.00384 -0.00301 -0.00704 1.90763 A33 1.91466 -0.00035 -0.00384 -0.00302 -0.00704 1.90762 A34 1.91457 -0.00034 -0.00384 -0.00298 -0.00701 1.90756 A35 1.91457 -0.00034 -0.00384 -0.00297 -0.00700 1.90756 A36 2.05280 0.00133 0.02057 0.00671 0.02739 2.08019 D1 -0.00007 0.00000 0.00003 0.00004 0.00007 -0.00001 D2 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D3 3.14151 0.00000 0.00002 0.00004 0.00006 3.14157 D4 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D5 0.00005 0.00000 -0.00003 -0.00002 -0.00005 0.00000 D6 -3.14154 0.00000 -0.00002 -0.00003 -0.00005 -3.14159 D7 -3.14153 0.00000 -0.00002 -0.00002 -0.00004 -3.14157 D8 0.00006 0.00000 -0.00001 -0.00002 -0.00004 0.00002 D9 2.15664 -0.00142 -0.00113 -0.01612 -0.01758 2.13906 D10 -2.15658 0.00142 0.00113 0.01610 0.01755 -2.13902 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 -0.98496 -0.00142 -0.00114 -0.01613 -0.01759 -1.00255 D13 0.98501 0.00142 0.00112 0.01610 0.01754 1.00255 D14 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D15 0.00005 0.00000 -0.00001 -0.00003 -0.00005 0.00000 D16 -3.14155 0.00000 -0.00002 -0.00002 -0.00004 -3.14159 D17 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -2.15639 0.00142 0.00113 0.01607 0.01752 -2.13886 D20 2.15655 -0.00142 -0.00113 -0.01610 -0.01755 2.13900 D21 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D22 0.98522 0.00142 0.00111 0.01605 0.01749 1.00271 D23 -0.98502 -0.00142 -0.00114 -0.01612 -0.01759 -1.00261 D24 -3.14150 0.00000 -0.00002 -0.00004 -0.00005 -3.14156 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00001 3.14158 D32 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D33 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D34 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D35 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D36 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 2.00161 -0.00060 -0.01054 -0.00207 -0.01254 1.98907 D39 -2.00158 0.00060 0.01054 0.00207 0.01255 -1.98903 D40 -2.10743 -0.00096 -0.00512 -0.01040 -0.01539 -2.12282 D41 -0.10583 -0.00156 -0.01566 -0.01248 -0.02794 -0.13377 D42 2.17416 -0.00036 0.00542 -0.00834 -0.00284 2.17132 D43 2.10744 0.00096 0.00512 0.01041 0.01539 2.12283 D44 -2.17415 0.00036 -0.00543 0.00834 0.00285 -2.17131 D45 0.10584 0.00156 0.01566 0.01248 0.02794 0.13378 D46 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D47 -2.00172 0.00060 0.01054 0.00210 0.01258 -1.98914 D48 2.00162 -0.00060 -0.01054 -0.00209 -0.01257 1.98906 D49 2.10737 0.00096 0.00512 0.01041 0.01539 2.12276 D50 0.10570 0.00157 0.01566 0.01251 0.02797 0.13366 D51 -2.17414 0.00036 -0.00542 0.00831 0.00282 -2.17133 D52 -2.10749 -0.00096 -0.00512 -0.01040 -0.01539 -2.12288 D53 2.17403 -0.00036 0.00542 -0.00831 -0.00282 2.17121 D54 -0.10581 -0.00157 -0.01566 -0.01251 -0.02796 -0.13378 Item Value Threshold Converged? Maximum Force 0.008897 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.032906 0.001800 NO RMS Displacement 0.009076 0.001200 NO Predicted change in Energy=-1.143093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.977856 -4.359954 0.047575 2 6 0 -3.580228 -4.579490 -0.089467 3 6 0 -2.790414 -3.656537 -0.766028 4 6 0 -3.389868 -2.508126 -1.310504 5 6 0 -4.757993 -2.293226 -1.176344 6 6 0 -5.563271 -3.220993 -0.494127 7 6 0 -5.715987 -5.417655 0.791489 8 6 0 -3.071256 -5.833029 0.532201 9 1 0 -1.720148 -3.811829 -0.878308 10 1 0 -2.769526 -1.787153 -1.839647 11 1 0 -5.218550 -1.402467 -1.599489 12 1 0 -6.631033 -3.040461 -0.396757 13 1 0 -6.250317 -4.994936 1.667954 14 1 0 -2.277927 -5.618905 1.278596 15 1 0 -6.531049 -5.849772 0.173959 16 1 0 -2.558590 -6.473801 -0.215399 17 16 0 -4.492354 -6.619794 1.249391 18 8 0 -4.353955 -6.636358 2.687396 19 8 0 -4.755096 -7.857827 0.552593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421387 0.000000 3 C 2.437550 1.390462 0.000000 4 C 2.792016 2.411994 1.405221 0.000000 5 C 2.411987 2.792030 2.428650 1.391383 0.000000 6 C 1.390462 2.437565 2.819994 2.428648 1.405220 7 C 1.488952 2.457656 3.753182 4.277214 3.814732 8 C 2.457628 1.488920 2.549782 3.814715 4.277197 9 H 3.430796 2.161358 1.087287 2.162036 3.409323 10 H 3.880417 3.393746 2.155850 1.088402 2.156405 11 H 3.393743 3.880431 3.416333 2.156403 1.088401 12 H 2.161362 3.430809 3.907207 3.409320 2.162035 13 H 2.155918 3.223429 4.436948 4.820539 4.197177 14 H 3.223350 2.155914 2.879934 4.197236 4.820539 15 H 2.155908 3.223407 4.436914 4.820502 4.197150 16 H 3.223407 2.155926 2.879915 4.197244 4.820580 17 S 2.605178 2.605256 3.967293 4.967328 4.967288 18 O 3.541175 3.541233 4.821839 5.827089 5.827051 19 O 3.541155 3.541193 4.821781 5.827030 5.827008 6 7 8 9 10 6 C 0.000000 7 C 2.549795 0.000000 8 C 3.753161 2.689679 0.000000 9 H 3.907208 4.618834 2.810742 0.000000 10 H 3.416333 5.365170 4.699554 2.474809 0.000000 11 H 2.155852 4.699570 5.365152 4.308590 2.490658 12 H 1.087285 2.810746 4.618811 4.994366 4.308590 13 H 2.879843 1.110131 3.478328 5.329692 5.891437 14 H 4.436892 3.478223 1.110101 2.868601 4.964618 15 H 2.879828 1.110132 3.478331 5.329657 5.891395 16 H 4.436953 3.478279 1.110099 2.868541 4.964609 17 S 3.967186 1.775413 1.775636 4.482956 5.988715 18 O 4.821748 2.633407 2.633538 5.256344 6.820507 19 O 4.821722 2.633405 2.633542 5.256280 6.820438 11 12 13 14 15 11 H 0.000000 12 H 2.474813 0.000000 13 H 4.964531 2.868440 0.000000 14 H 5.891434 5.329607 4.039903 0.000000 15 H 4.964504 2.868439 1.744012 4.400292 0.000000 16 H 5.891479 5.329682 4.400330 1.744030 4.039980 17 S 5.988655 4.482787 2.430183 2.430293 2.430178 18 O 6.820450 5.256193 2.707345 2.707365 3.416990 19 O 6.820405 5.256180 3.416996 3.417048 2.707334 16 17 18 19 16 H 0.000000 17 S 2.430302 0.000000 18 O 3.417013 1.444745 0.000000 19 O 2.707393 1.444744 2.492044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698464 -0.710657 -0.000015 2 6 0 0.698504 0.710730 -0.000010 3 6 0 1.900346 1.409986 0.000005 4 6 0 3.110451 0.695639 0.000014 5 6 0 3.110405 -0.695744 0.000001 6 6 0 1.900251 -1.410008 -0.000011 7 6 0 -0.648709 -1.344772 0.000002 8 6 0 -0.648605 1.344907 -0.000048 9 1 0 1.915095 2.497172 0.000009 10 1 0 4.049893 1.245246 0.000033 11 1 0 4.049811 -1.245412 0.000005 12 1 0 1.914924 -2.497194 -0.000017 13 1 0 -0.775774 -2.019957 -0.871991 14 1 0 -0.775731 2.019946 -0.872106 15 1 0 -0.775747 -2.019929 0.872021 16 1 0 -0.775750 2.020051 0.871924 17 16 0 -1.807922 -0.000035 0.000006 18 8 0 -2.539194 -0.000010 -1.245998 19 8 0 -2.539134 0.000030 1.246046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5302568 0.6769233 0.6010314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1341729828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545256453 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098091 -0.000090095 -0.000156011 2 6 -0.001085060 0.000258180 0.000057548 3 6 -0.000591607 0.001578087 -0.000791772 4 6 0.002491504 -0.001013414 0.000111647 5 6 -0.002612308 -0.000211476 0.000611372 6 6 0.000883024 0.001344641 -0.000934939 7 6 -0.003142328 0.001322072 -0.000166686 8 6 0.003227644 0.000266867 -0.000758689 9 1 0.000410015 -0.000647216 0.000293188 10 1 0.000004270 0.000690801 -0.000395905 11 1 0.000130379 0.000670855 -0.000408221 12 1 -0.000524111 -0.000500391 0.000384739 13 1 0.000285098 -0.000377464 0.000675483 14 1 -0.000246701 -0.000291705 0.000729791 15 1 0.000143070 -0.000808382 -0.000076944 16 1 -0.000389995 -0.000725380 -0.000028696 17 16 0.000172955 0.001063651 -0.000641042 18 8 0.000070235 -0.000664206 0.001797198 19 8 -0.000324173 -0.001865426 -0.000302062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227644 RMS 0.001033428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195122 RMS 0.000560494 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.26D-03 DEPred=-1.14D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.4270D+00 4.2485D-01 Trust test= 1.10D+00 RLast= 1.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01688 0.02006 0.02085 0.02128 Eigenvalues --- 0.02135 0.02188 0.02224 0.02240 0.04416 Eigenvalues --- 0.05675 0.06838 0.07411 0.08070 0.08244 Eigenvalues --- 0.09089 0.09635 0.09918 0.12302 0.12356 Eigenvalues --- 0.12410 0.15365 0.16000 0.16000 0.16001 Eigenvalues --- 0.16089 0.21777 0.22000 0.22753 0.24101 Eigenvalues --- 0.24663 0.29274 0.33654 0.33662 0.33804 Eigenvalues --- 0.33842 0.35296 0.36954 0.37230 0.37230 Eigenvalues --- 0.37230 0.37913 0.39757 0.41943 0.43282 Eigenvalues --- 0.45285 0.47664 0.47890 0.51334 0.56539 Eigenvalues --- 1.11848 RFO step: Lambda=-1.11985665D-04 EMin= 1.61941935D-02 Quartic linear search produced a step of 0.11974. Iteration 1 RMS(Cart)= 0.00303746 RMS(Int)= 0.00003339 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00003143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68603 0.00034 0.00005 -0.00101 -0.00096 2.68507 R2 2.62759 0.00099 0.00105 0.00149 0.00255 2.63014 R3 2.81371 0.00168 -0.00111 0.00331 0.00221 2.81592 R4 2.62759 0.00100 0.00105 0.00150 0.00255 2.63015 R5 2.81365 0.00169 -0.00111 0.00334 0.00223 2.81588 R6 2.65548 -0.00010 -0.00176 0.00105 -0.00072 2.65477 R7 2.05467 0.00047 -0.00029 0.00162 0.00132 2.05600 R8 2.62933 0.00220 0.00028 0.00502 0.00530 2.63463 R9 2.05678 0.00065 -0.00013 0.00210 0.00197 2.05875 R10 2.65548 -0.00010 -0.00176 0.00105 -0.00071 2.65477 R11 2.05678 0.00065 -0.00013 0.00210 0.00197 2.05875 R12 2.05467 0.00047 -0.00030 0.00162 0.00132 2.05600 R13 2.09784 0.00025 -0.00253 0.00140 -0.00113 2.09672 R14 2.09785 0.00025 -0.00253 0.00140 -0.00112 2.09672 R15 3.35504 0.00159 0.00488 0.00128 0.00616 3.36120 R16 2.09779 0.00026 -0.00252 0.00142 -0.00111 2.09668 R17 2.09778 0.00026 -0.00252 0.00142 -0.00111 2.09668 R18 3.35547 0.00151 0.00486 0.00122 0.00607 3.36154 R19 2.73017 0.00180 -0.00015 0.00332 0.00318 2.73335 R20 2.73017 0.00180 -0.00015 0.00332 0.00318 2.73335 A1 2.09779 -0.00013 -0.00042 -0.00036 -0.00078 2.09701 A2 2.01076 0.00028 0.00134 0.00120 0.00254 2.01330 A3 2.17464 -0.00015 -0.00092 -0.00084 -0.00176 2.17288 A4 2.09777 -0.00014 -0.00042 -0.00036 -0.00078 2.09699 A5 2.01076 0.00029 0.00134 0.00120 0.00254 2.01330 A6 2.17466 -0.00015 -0.00092 -0.00084 -0.00176 2.17290 A7 2.08138 0.00043 0.00026 0.00193 0.00220 2.08357 A8 2.11131 -0.00091 -0.00033 -0.00557 -0.00589 2.10541 A9 2.09050 0.00048 0.00006 0.00363 0.00370 2.09420 A10 2.10403 -0.00030 0.00016 -0.00158 -0.00142 2.10261 A11 2.07898 0.00062 0.00002 0.00389 0.00391 2.08289 A12 2.10017 -0.00032 -0.00018 -0.00231 -0.00249 2.09768 A13 2.10403 -0.00030 0.00016 -0.00158 -0.00142 2.10261 A14 2.10017 -0.00032 -0.00018 -0.00231 -0.00249 2.09768 A15 2.07898 0.00062 0.00003 0.00388 0.00391 2.08289 A16 2.08137 0.00043 0.00026 0.00193 0.00220 2.08357 A17 2.11131 -0.00091 -0.00033 -0.00557 -0.00589 2.10542 A18 2.09050 0.00048 0.00006 0.00363 0.00370 2.09420 A19 1.94182 0.00052 0.00339 0.00286 0.00620 1.94803 A20 1.94181 0.00052 0.00339 0.00286 0.00621 1.94801 A21 1.84230 -0.00049 -0.00102 -0.00259 -0.00359 1.83871 A22 1.80700 0.00025 0.00027 0.00418 0.00426 1.81126 A23 1.96702 -0.00038 -0.00282 -0.00355 -0.00637 1.96065 A24 1.96701 -0.00038 -0.00282 -0.00355 -0.00637 1.96064 A25 1.94189 0.00051 0.00339 0.00285 0.00619 1.94808 A26 1.94191 0.00051 0.00339 0.00285 0.00619 1.94810 A27 1.84222 -0.00047 -0.00102 -0.00258 -0.00358 1.83864 A28 1.80710 0.00025 0.00026 0.00416 0.00424 1.81134 A29 1.96692 -0.00038 -0.00282 -0.00353 -0.00635 1.96057 A30 1.96694 -0.00038 -0.00282 -0.00353 -0.00635 1.96058 A31 1.71874 0.00040 -0.00065 0.00276 0.00209 1.72083 A32 1.90763 0.00005 -0.00084 0.00082 -0.00003 1.90760 A33 1.90762 0.00005 -0.00084 0.00081 -0.00003 1.90759 A34 1.90756 0.00005 -0.00084 0.00083 -0.00002 1.90754 A35 1.90756 0.00005 -0.00084 0.00083 -0.00001 1.90755 A36 2.08019 -0.00044 0.00328 -0.00463 -0.00135 2.07884 D1 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D2 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D3 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D4 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 D5 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 2.13906 -0.00047 -0.00211 -0.00433 -0.00650 2.13256 D10 -2.13902 0.00047 0.00210 0.00431 0.00647 -2.13255 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -1.00255 -0.00047 -0.00211 -0.00432 -0.00649 -1.00904 D13 1.00255 0.00047 0.00210 0.00432 0.00648 1.00903 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -2.13886 0.00047 0.00210 0.00429 0.00645 -2.13241 D20 2.13900 -0.00047 -0.00210 -0.00432 -0.00648 2.13252 D21 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D22 1.00271 0.00047 0.00209 0.00430 0.00646 1.00917 D23 -1.00261 -0.00047 -0.00211 -0.00431 -0.00648 -1.00909 D24 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 1.98907 0.00025 -0.00150 0.00242 0.00092 1.98998 D39 -1.98903 -0.00025 0.00150 -0.00241 -0.00091 -1.98994 D40 -2.12282 -0.00009 -0.00184 0.00027 -0.00156 -2.12438 D41 -0.13377 0.00016 -0.00335 0.00268 -0.00064 -0.13442 D42 2.17132 -0.00035 -0.00034 -0.00215 -0.00248 2.16884 D43 2.12283 0.00009 0.00184 -0.00026 0.00157 2.12440 D44 -2.17131 0.00035 0.00034 0.00216 0.00248 -2.16882 D45 0.13378 -0.00016 0.00335 -0.00268 0.00065 0.13443 D46 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D47 -1.98914 -0.00025 0.00151 -0.00240 -0.00090 -1.99004 D48 1.98906 0.00025 -0.00150 0.00241 0.00091 1.98996 D49 2.12276 0.00010 0.00184 -0.00026 0.00157 2.12433 D50 0.13366 -0.00015 0.00335 -0.00267 0.00067 0.13433 D51 -2.17133 0.00034 0.00034 0.00215 0.00247 -2.16885 D52 -2.12288 -0.00009 -0.00184 0.00027 -0.00156 -2.12443 D53 2.17121 -0.00034 -0.00034 -0.00214 -0.00246 2.16875 D54 -0.13378 0.00016 -0.00335 0.00267 -0.00066 -0.13444 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.009796 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-7.032947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.977532 -4.359150 0.047048 2 6 0 -3.580401 -4.578608 -0.089937 3 6 0 -2.790687 -3.654147 -0.767335 4 6 0 -3.388201 -2.505442 -1.312346 5 6 0 -4.759083 -2.290112 -1.177927 6 6 0 -5.562545 -3.218763 -0.495550 7 6 0 -5.719467 -5.415762 0.791064 8 6 0 -3.067530 -5.832286 0.531069 9 1 0 -1.720144 -3.814323 -0.876866 10 1 0 -2.769450 -1.782241 -1.842455 11 1 0 -5.217660 -1.397689 -1.602398 12 1 0 -6.631529 -3.042881 -0.395299 13 1 0 -6.250657 -4.999124 1.671586 14 1 0 -2.278179 -5.623116 1.282202 15 1 0 -6.531722 -5.854940 0.175892 16 1 0 -2.559178 -6.478984 -0.213498 17 16 0 -4.492268 -6.619083 1.248969 18 8 0 -4.353862 -6.636629 2.688650 19 8 0 -4.755325 -7.859034 0.552215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420880 0.000000 3 C 2.437732 1.391813 0.000000 4 C 2.794666 2.414383 1.404842 0.000000 5 C 2.414375 2.794679 2.429765 1.394186 0.000000 6 C 1.391810 2.437744 2.818975 2.429764 1.404843 7 C 1.490119 2.460202 3.756281 4.281250 3.816930 8 C 2.460185 1.490098 2.550840 3.816923 4.281240 9 H 3.429435 2.159616 1.087987 2.164538 3.413064 10 H 3.884110 3.398328 2.158788 1.089444 2.158279 11 H 3.398321 3.884122 3.417474 2.158279 1.089443 12 H 2.159617 3.429444 3.906933 3.413062 2.164538 13 H 2.160911 3.226463 4.441699 4.828660 4.205147 14 H 3.226409 2.160913 2.887925 4.205202 4.828668 15 H 2.160902 3.226451 4.441679 4.828635 4.205125 16 H 3.226456 2.160925 2.887913 4.205210 4.828702 17 S 2.605262 2.605324 3.968842 4.970045 4.970011 18 O 3.543153 3.543196 4.825199 5.831567 5.831538 19 O 3.543128 3.543163 4.825152 5.831515 5.831492 6 7 8 9 10 6 C 0.000000 7 C 2.550844 0.000000 8 C 3.756268 2.697009 0.000000 9 H 3.906934 4.619651 2.805334 0.000000 10 H 3.417474 5.370335 4.703758 2.482492 0.000000 11 H 2.158789 4.703763 5.370325 4.312671 2.489827 12 H 1.087986 2.805331 4.619635 4.994871 4.312671 13 H 2.887847 1.109535 3.482418 5.331407 5.900476 14 H 4.441663 3.482337 1.109516 2.871360 4.975656 15 H 2.887831 1.109537 3.482426 5.331388 5.900449 16 H 4.441712 3.482386 1.109514 2.871315 4.975653 17 S 3.968755 1.778672 1.778851 4.480013 5.993334 18 O 4.825127 2.637466 2.637569 5.254977 6.826885 19 O 4.825094 2.637460 2.637576 5.254929 6.826827 11 12 13 14 15 11 H 0.000000 12 H 2.482493 0.000000 13 H 4.975579 2.871230 0.000000 14 H 5.900483 5.331349 4.039996 0.000000 15 H 4.975556 2.871219 1.746001 4.401169 0.000000 16 H 5.900520 5.331408 4.401198 1.746021 4.040070 17 S 5.993284 4.479875 2.427922 2.428012 2.427917 18 O 6.826839 5.254858 2.704380 2.704397 3.415855 19 O 6.826792 5.254832 3.415859 3.415912 2.704367 16 17 18 19 16 H 0.000000 17 S 2.428019 0.000000 18 O 3.415876 1.446425 0.000000 19 O 2.704425 1.446424 2.493953 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698470 -0.710411 -0.000014 2 6 0 0.698501 0.710470 -0.000008 3 6 0 1.902051 1.409479 0.000005 4 6 0 3.112847 0.697049 0.000012 5 6 0 3.112808 -0.697136 0.000002 6 6 0 1.901971 -1.409496 -0.000009 7 6 0 -0.648142 -1.348449 -0.000009 8 6 0 -0.648062 1.348561 -0.000034 9 1 0 1.911236 2.497427 0.000009 10 1 0 4.054552 1.244844 0.000025 11 1 0 4.054482 -1.244983 0.000005 12 1 0 1.911094 -2.497444 -0.000014 13 1 0 -0.782211 -2.019994 -0.873005 14 1 0 -0.782180 2.020002 -0.873078 15 1 0 -0.782192 -2.019988 0.872996 16 1 0 -0.782197 2.020082 0.872942 17 16 0 -1.808071 -0.000027 0.000006 18 8 0 -2.541035 -0.000001 -1.246954 19 8 0 -2.540977 0.000011 1.246999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5261468 0.6760299 0.6002139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9656259670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101627737332 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544922 -0.000095479 -0.000048166 2 6 -0.000546234 0.000080590 0.000057145 3 6 -0.000655832 0.001300732 -0.000621025 4 6 0.000761674 -0.000998844 0.000428421 5 6 -0.000933119 -0.000732297 0.000594221 6 6 0.000890180 0.001059027 -0.000773185 7 6 -0.000645511 0.000045974 0.000094060 8 6 0.000574906 -0.000186749 -0.000000392 9 1 0.000124687 -0.000223561 0.000104430 10 1 -0.000207638 0.000079101 -0.000006180 11 1 0.000216539 0.000012445 -0.000047799 12 1 -0.000164853 -0.000177911 0.000132796 13 1 0.000096207 0.000197688 0.000351297 14 1 0.000040062 0.000207521 0.000356838 15 1 -0.000037210 -0.000207579 -0.000356177 16 1 -0.000093790 -0.000197988 -0.000352869 17 16 0.000104563 0.000518911 -0.000316492 18 8 -0.000075950 -0.000465516 -0.000016587 19 8 0.000006397 -0.000216064 0.000419665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300732 RMS 0.000453363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105751 RMS 0.000204762 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.25D-05 DEPred=-7.03D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 1.4270D+00 9.9328D-02 Trust test= 1.17D+00 RLast= 3.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01619 0.01689 0.02005 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04412 Eigenvalues --- 0.05679 0.06459 0.06845 0.08040 0.08803 Eigenvalues --- 0.09080 0.09610 0.09909 0.11629 0.12378 Eigenvalues --- 0.12387 0.15046 0.15383 0.16000 0.16000 Eigenvalues --- 0.16014 0.21651 0.22000 0.22729 0.24106 Eigenvalues --- 0.24664 0.28798 0.33654 0.33671 0.33804 Eigenvalues --- 0.33817 0.35309 0.36513 0.37230 0.37230 Eigenvalues --- 0.37230 0.38643 0.39757 0.41939 0.42416 Eigenvalues --- 0.45880 0.46391 0.47664 0.51256 0.60955 Eigenvalues --- 1.11883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.35931860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20893 -0.20893 Iteration 1 RMS(Cart)= 0.00097469 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68507 -0.00039 -0.00020 -0.00117 -0.00137 2.68371 R2 2.63014 0.00012 0.00053 0.00026 0.00080 2.63094 R3 2.81592 0.00026 0.00046 0.00012 0.00058 2.81650 R4 2.63015 0.00012 0.00053 0.00026 0.00079 2.63094 R5 2.81588 0.00027 0.00047 0.00013 0.00059 2.81647 R6 2.65477 -0.00111 -0.00015 -0.00287 -0.00302 2.65174 R7 2.05600 0.00015 0.00028 0.00038 0.00065 2.05665 R8 2.63463 0.00009 0.00111 -0.00028 0.00082 2.63545 R9 2.05875 -0.00006 0.00041 -0.00043 -0.00002 2.05873 R10 2.65477 -0.00111 -0.00015 -0.00287 -0.00302 2.65174 R11 2.05875 -0.00006 0.00041 -0.00043 -0.00002 2.05873 R12 2.05600 0.00015 0.00028 0.00038 0.00066 2.05665 R13 2.09672 0.00031 -0.00024 0.00073 0.00050 2.09722 R14 2.09672 0.00031 -0.00023 0.00073 0.00050 2.09722 R15 3.36120 0.00033 0.00129 0.00041 0.00169 3.36290 R16 2.09668 0.00031 -0.00023 0.00074 0.00051 2.09719 R17 2.09668 0.00031 -0.00023 0.00074 0.00051 2.09718 R18 3.36154 0.00027 0.00127 0.00035 0.00162 3.36316 R19 2.73335 -0.00002 0.00066 -0.00017 0.00049 2.73384 R20 2.73335 -0.00002 0.00066 -0.00017 0.00049 2.73384 A1 2.09701 -0.00011 -0.00016 -0.00031 -0.00047 2.09654 A2 2.01330 0.00012 0.00053 0.00053 0.00106 2.01435 A3 2.17288 -0.00001 -0.00037 -0.00022 -0.00059 2.17229 A4 2.09699 -0.00011 -0.00016 -0.00030 -0.00047 2.09653 A5 2.01330 0.00013 0.00053 0.00053 0.00106 2.01436 A6 2.17290 -0.00001 -0.00037 -0.00023 -0.00059 2.17230 A7 2.08357 0.00006 0.00046 0.00011 0.00057 2.08414 A8 2.10541 -0.00027 -0.00123 -0.00135 -0.00258 2.10284 A9 2.09420 0.00021 0.00077 0.00124 0.00201 2.09621 A10 2.10261 0.00005 -0.00030 0.00020 -0.00010 2.10251 A11 2.08289 0.00019 0.00082 0.00120 0.00202 2.08491 A12 2.09768 -0.00025 -0.00052 -0.00140 -0.00192 2.09577 A13 2.10261 0.00005 -0.00030 0.00020 -0.00010 2.10251 A14 2.09768 -0.00025 -0.00052 -0.00140 -0.00192 2.09577 A15 2.08289 0.00019 0.00082 0.00120 0.00202 2.08491 A16 2.08357 0.00006 0.00046 0.00011 0.00057 2.08414 A17 2.10542 -0.00027 -0.00123 -0.00135 -0.00258 2.10284 A18 2.09420 0.00021 0.00077 0.00123 0.00201 2.09621 A19 1.94803 0.00001 0.00130 -0.00040 0.00089 1.94892 A20 1.94801 0.00001 0.00130 -0.00040 0.00089 1.94891 A21 1.83871 -0.00013 -0.00075 -0.00078 -0.00153 1.83719 A22 1.81126 0.00016 0.00089 0.00213 0.00301 1.81428 A23 1.96065 -0.00003 -0.00133 -0.00029 -0.00162 1.95903 A24 1.96064 -0.00003 -0.00133 -0.00029 -0.00162 1.95902 A25 1.94808 0.00001 0.00129 -0.00041 0.00087 1.94895 A26 1.94810 0.00001 0.00129 -0.00041 0.00087 1.94897 A27 1.83864 -0.00012 -0.00075 -0.00076 -0.00151 1.83713 A28 1.81134 0.00016 0.00089 0.00212 0.00299 1.81434 A29 1.96057 -0.00003 -0.00133 -0.00027 -0.00160 1.95897 A30 1.96058 -0.00003 -0.00133 -0.00028 -0.00160 1.95898 A31 1.72083 0.00000 0.00044 0.00048 0.00092 1.72175 A32 1.90760 0.00011 -0.00001 0.00069 0.00068 1.90828 A33 1.90759 0.00011 -0.00001 0.00069 0.00068 1.90827 A34 1.90754 0.00011 0.00000 0.00070 0.00069 1.90824 A35 1.90755 0.00011 0.00000 0.00070 0.00069 1.90824 A36 2.07884 -0.00037 -0.00028 -0.00265 -0.00294 2.07590 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.13256 -0.00011 -0.00136 -0.00108 -0.00245 2.13011 D10 -2.13255 0.00011 0.00135 0.00107 0.00243 -2.13011 D11 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 D12 -1.00904 -0.00011 -0.00136 -0.00108 -0.00244 -1.01149 D13 1.00903 0.00011 0.00135 0.00108 0.00244 1.01147 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.13241 0.00010 0.00135 0.00106 0.00241 -2.13000 D20 2.13252 -0.00010 -0.00135 -0.00107 -0.00243 2.13009 D21 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 D22 1.00917 0.00010 0.00135 0.00106 0.00242 1.01158 D23 -1.00909 -0.00010 -0.00135 -0.00106 -0.00242 -1.01151 D24 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 1.98998 0.00016 0.00019 0.00121 0.00140 1.99139 D39 -1.98994 -0.00016 -0.00019 -0.00121 -0.00140 -1.99135 D40 -2.12438 0.00008 -0.00033 0.00116 0.00084 -2.12354 D41 -0.13442 0.00024 -0.00013 0.00238 0.00224 -0.13217 D42 2.16884 -0.00007 -0.00052 -0.00005 -0.00056 2.16828 D43 2.12440 -0.00008 0.00033 -0.00116 -0.00083 2.12357 D44 -2.16882 0.00008 0.00052 0.00005 0.00057 -2.16825 D45 0.13443 -0.00024 0.00014 -0.00237 -0.00223 0.13220 D46 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 -1.99004 -0.00016 -0.00019 -0.00120 -0.00139 -1.99143 D48 1.98996 0.00016 0.00019 0.00121 0.00140 1.99136 D49 2.12433 -0.00008 0.00033 -0.00116 -0.00083 2.12350 D50 0.13433 -0.00024 0.00014 -0.00236 -0.00222 0.13211 D51 -2.16885 0.00008 0.00052 0.00005 0.00056 -2.16829 D52 -2.12443 0.00008 -0.00033 0.00117 0.00084 -2.12359 D53 2.16875 -0.00007 -0.00051 -0.00004 -0.00055 2.16820 D54 -0.13444 0.00024 -0.00014 0.00237 0.00223 -0.13220 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.003094 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-1.118365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.977152 -4.358890 0.046825 2 6 0 -3.580733 -4.578236 -0.090084 3 6 0 -2.791303 -3.653131 -0.767795 4 6 0 -3.388006 -2.505691 -1.312237 5 6 0 -4.759317 -2.290292 -1.177783 6 6 0 -5.561754 -3.217964 -0.496161 7 6 0 -5.720587 -5.414918 0.790793 8 6 0 -3.066297 -5.831820 0.530569 9 1 0 -1.720598 -3.815333 -0.876196 10 1 0 -2.770943 -1.781318 -1.842695 11 1 0 -5.216023 -1.397256 -1.602959 12 1 0 -6.631291 -3.043988 -0.394718 13 1 0 -6.250288 -4.998871 1.672821 14 1 0 -2.278206 -5.622799 1.283461 15 1 0 -6.531759 -5.855904 0.175011 16 1 0 -2.559612 -6.479874 -0.214357 17 16 0 -4.492184 -6.618390 1.248558 18 8 0 -4.354087 -6.638035 2.688502 19 8 0 -4.755279 -7.859604 0.553531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420156 0.000000 3 C 2.437137 1.392233 0.000000 4 C 2.794062 2.413761 1.403242 0.000000 5 C 2.413756 2.794072 2.428682 1.394621 0.000000 6 C 1.392231 2.437147 2.817544 2.428681 1.403242 7 C 1.490428 2.460682 3.756833 4.281036 3.816100 8 C 2.460670 1.490412 2.551090 3.816093 4.281029 9 H 3.428202 2.158725 1.088333 2.164611 3.413285 10 H 3.883494 3.398552 2.158589 1.089435 2.157497 11 H 3.398547 3.883503 3.415514 2.157497 1.089435 12 H 2.158728 3.428211 3.905861 3.413283 2.164610 13 H 2.162016 3.226654 4.442095 4.828994 4.205395 14 H 3.226614 2.162016 2.889726 4.205433 4.829000 15 H 2.162010 3.226650 4.442084 4.828977 4.205377 16 H 3.226652 2.162026 2.889715 4.205437 4.829025 17 S 2.604744 2.604791 3.968808 4.969021 4.968996 18 O 3.544174 3.544205 4.826794 5.832280 5.832259 19 O 3.544147 3.544175 4.826751 5.832231 5.832213 6 7 8 9 10 6 C 0.000000 7 C 2.551095 0.000000 8 C 3.756825 2.699403 0.000000 9 H 3.905862 4.619246 2.802876 0.000000 10 H 3.415513 5.370168 4.703848 2.484866 0.000000 11 H 2.158589 4.703854 5.370161 4.311992 2.486643 12 H 1.088333 2.802879 4.619237 4.994167 4.311990 13 H 2.889671 1.109799 3.483726 5.330698 5.900623 14 H 4.442069 3.483665 1.109785 2.870885 4.977210 15 H 2.889656 1.109800 3.483738 5.330688 5.900604 16 H 4.442108 3.483707 1.109782 2.870845 4.977205 17 S 3.968743 1.779569 1.779706 4.478102 5.992977 18 O 4.826741 2.639060 2.639140 5.254520 6.828308 19 O 4.826705 2.639054 2.639147 5.254478 6.828254 11 12 13 14 15 11 H 0.000000 12 H 2.484865 0.000000 13 H 4.977155 2.870793 0.000000 14 H 5.900627 5.330657 4.039594 0.000000 15 H 4.977136 2.870779 1.748476 4.401785 0.000000 16 H 5.900656 5.330705 4.401806 1.748492 4.039665 17 S 5.992940 4.478000 2.427709 2.427780 2.427705 18 O 6.828275 5.254435 2.704449 2.704464 3.416375 19 O 6.828227 5.254404 3.416381 3.416428 2.704436 16 17 18 19 16 H 0.000000 17 S 2.427785 0.000000 18 O 3.416393 1.446684 0.000000 19 O 2.704489 1.446684 2.492245 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698665 -0.710056 -0.000013 2 6 0 0.698689 0.710100 -0.000009 3 6 0 1.902924 1.408765 0.000004 4 6 0 3.112417 0.697277 0.000011 5 6 0 3.112388 -0.697344 0.000003 6 6 0 1.902864 -1.408779 -0.000008 7 6 0 -0.647546 -1.349658 -0.000013 8 6 0 -0.647484 1.349745 -0.000029 9 1 0 1.909809 2.497076 0.000010 10 1 0 4.055159 1.243269 0.000022 11 1 0 4.055106 -1.243374 0.000006 12 1 0 1.909704 -2.497090 -0.000012 13 1 0 -0.782757 -2.019792 -0.874251 14 1 0 -0.782730 2.019802 -0.874302 15 1 0 -0.782744 -2.019797 0.874224 16 1 0 -0.782743 2.019868 0.874190 17 16 0 -1.807436 -0.000020 0.000006 18 8 0 -2.542361 0.000002 -1.246100 19 8 0 -2.542305 0.000004 1.246144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267802 0.6759474 0.6000999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9552201487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641267880 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308838 -0.000354791 0.000144994 2 6 -0.000368723 -0.000245343 0.000209773 3 6 0.000113732 0.000474103 -0.000292641 4 6 0.000604957 -0.000254496 0.000031929 5 6 -0.000636155 -0.000059648 0.000153704 6 6 -0.000016951 0.000495119 -0.000280172 7 6 -0.000009650 -0.000245176 0.000141279 8 6 -0.000084397 -0.000264778 0.000168170 9 1 0.000050401 -0.000070878 0.000031101 10 1 -0.000059208 0.000043390 -0.000013686 11 1 0.000065840 0.000023727 -0.000025974 12 1 -0.000062725 -0.000053224 0.000042247 13 1 0.000069116 0.000176370 0.000065581 14 1 0.000003673 0.000187042 0.000071915 15 1 0.000019453 0.000025626 -0.000197277 16 1 -0.000046284 0.000036341 -0.000192435 17 16 0.000047535 0.000068930 -0.000048341 18 8 -0.000048548 -0.000139017 -0.000263662 19 8 0.000049095 0.000156702 0.000253494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636155 RMS 0.000211918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491605 RMS 0.000099018 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.35D-05 DEPred=-1.12D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.4270D+00 4.2216D-02 Trust test= 1.21D+00 RLast= 1.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02004 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05632 0.05684 0.06853 0.08037 0.08284 Eigenvalues --- 0.09071 0.09598 0.09900 0.11497 0.12372 Eigenvalues --- 0.12392 0.14136 0.15395 0.16000 0.16000 Eigenvalues --- 0.16018 0.21722 0.22000 0.22764 0.24109 Eigenvalues --- 0.24664 0.28558 0.33414 0.33654 0.33804 Eigenvalues --- 0.33859 0.35315 0.35514 0.37230 0.37230 Eigenvalues --- 0.37230 0.38783 0.39757 0.41689 0.41936 Eigenvalues --- 0.44692 0.47247 0.47663 0.57972 0.60402 Eigenvalues --- 1.11892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.14955405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27849 -0.28795 0.00946 Iteration 1 RMS(Cart)= 0.00060042 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68371 -0.00021 -0.00037 -0.00041 -0.00078 2.68292 R2 2.63094 0.00040 0.00020 0.00103 0.00122 2.63216 R3 2.81650 -0.00003 0.00014 0.00007 0.00021 2.81671 R4 2.63094 0.00040 0.00020 0.00103 0.00122 2.63216 R5 2.81647 -0.00003 0.00014 0.00007 0.00022 2.81669 R6 2.65174 -0.00016 -0.00084 -0.00012 -0.00096 2.65079 R7 2.05665 0.00006 0.00017 0.00020 0.00037 2.05702 R8 2.63545 0.00049 0.00018 0.00141 0.00159 2.63704 R9 2.05873 0.00000 -0.00002 0.00010 0.00008 2.05881 R10 2.65174 -0.00016 -0.00084 -0.00012 -0.00096 2.65079 R11 2.05873 0.00000 -0.00002 0.00010 0.00008 2.05881 R12 2.05665 0.00006 0.00017 0.00020 0.00037 2.05702 R13 2.09722 0.00009 0.00015 0.00022 0.00036 2.09758 R14 2.09722 0.00009 0.00015 0.00022 0.00036 2.09758 R15 3.36290 -0.00004 0.00041 -0.00021 0.00020 3.36310 R16 2.09719 0.00009 0.00015 0.00022 0.00037 2.09756 R17 2.09718 0.00009 0.00015 0.00022 0.00037 2.09756 R18 3.36316 -0.00009 0.00039 -0.00026 0.00013 3.36329 R19 2.73384 -0.00027 0.00011 -0.00054 -0.00043 2.73340 R20 2.73384 -0.00027 0.00011 -0.00054 -0.00043 2.73340 A1 2.09654 0.00003 -0.00012 0.00011 -0.00002 2.09653 A2 2.01435 -0.00001 0.00027 -0.00008 0.00019 2.01455 A3 2.17229 -0.00001 -0.00015 -0.00003 -0.00018 2.17211 A4 2.09653 0.00002 -0.00012 0.00011 -0.00001 2.09651 A5 2.01436 -0.00001 0.00027 -0.00008 0.00019 2.01455 A6 2.17230 -0.00002 -0.00015 -0.00003 -0.00018 2.17212 A7 2.08414 -0.00002 0.00014 -0.00007 0.00006 2.08421 A8 2.10284 -0.00006 -0.00066 -0.00047 -0.00113 2.10171 A9 2.09621 0.00008 0.00052 0.00054 0.00107 2.09727 A10 2.10251 0.00000 -0.00001 -0.00004 -0.00005 2.10246 A11 2.08491 0.00008 0.00052 0.00052 0.00104 2.08595 A12 2.09577 -0.00007 -0.00051 -0.00048 -0.00099 2.09478 A13 2.10251 -0.00001 -0.00001 -0.00004 -0.00005 2.10246 A14 2.09577 -0.00007 -0.00051 -0.00048 -0.00099 2.09478 A15 2.08491 0.00008 0.00052 0.00052 0.00104 2.08595 A16 2.08414 -0.00002 0.00014 -0.00007 0.00007 2.08420 A17 2.10284 -0.00006 -0.00066 -0.00047 -0.00113 2.10171 A18 2.09621 0.00008 0.00052 0.00054 0.00107 2.09727 A19 1.94892 -0.00010 0.00019 -0.00089 -0.00070 1.94822 A20 1.94891 -0.00010 0.00019 -0.00089 -0.00070 1.94821 A21 1.83719 0.00005 -0.00039 0.00016 -0.00023 1.83696 A22 1.81428 0.00008 0.00080 0.00096 0.00176 1.81603 A23 1.95903 0.00003 -0.00039 0.00030 -0.00009 1.95894 A24 1.95902 0.00003 -0.00039 0.00030 -0.00009 1.95893 A25 1.94895 -0.00010 0.00018 -0.00089 -0.00071 1.94824 A26 1.94897 -0.00010 0.00018 -0.00090 -0.00071 1.94825 A27 1.83713 0.00006 -0.00039 0.00017 -0.00021 1.83692 A28 1.81434 0.00008 0.00079 0.00095 0.00174 1.81608 A29 1.95897 0.00003 -0.00039 0.00031 -0.00008 1.95890 A30 1.95898 0.00003 -0.00039 0.00031 -0.00008 1.95890 A31 1.72175 -0.00009 0.00024 -0.00018 0.00006 1.72181 A32 1.90828 0.00006 0.00019 0.00030 0.00048 1.90876 A33 1.90827 0.00006 0.00019 0.00030 0.00049 1.90876 A34 1.90824 0.00006 0.00019 0.00030 0.00050 1.90873 A35 1.90824 0.00006 0.00019 0.00030 0.00049 1.90874 A36 2.07590 -0.00013 -0.00081 -0.00088 -0.00169 2.07421 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.13011 0.00001 -0.00062 -0.00004 -0.00066 2.12945 D10 -2.13011 -0.00001 0.00062 0.00003 0.00065 -2.12946 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -1.01149 0.00001 -0.00062 -0.00004 -0.00066 -1.01214 D13 1.01147 -0.00001 0.00062 0.00003 0.00065 1.01212 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.13000 -0.00001 0.00061 0.00002 0.00063 -2.12937 D20 2.13009 0.00001 -0.00062 -0.00003 -0.00064 2.12944 D21 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D22 1.01158 -0.00001 0.00061 0.00002 0.00063 1.01222 D23 -1.01151 0.00001 -0.00061 -0.00003 -0.00064 -1.01215 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 1.99139 0.00004 0.00038 0.00035 0.00073 1.99212 D39 -1.99135 -0.00004 -0.00038 -0.00035 -0.00073 -1.99208 D40 -2.12354 0.00007 0.00025 0.00081 0.00106 -2.12248 D41 -0.13217 0.00011 0.00063 0.00116 0.00179 -0.13038 D42 2.16828 0.00003 -0.00013 0.00046 0.00033 2.16860 D43 2.12357 -0.00007 -0.00025 -0.00081 -0.00105 2.12252 D44 -2.16825 -0.00003 0.00014 -0.00045 -0.00032 -2.16857 D45 0.13220 -0.00011 -0.00063 -0.00116 -0.00178 0.13042 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 -1.99143 -0.00004 -0.00038 -0.00034 -0.00072 -1.99215 D48 1.99136 0.00004 0.00038 0.00035 0.00073 1.99209 D49 2.12350 -0.00007 -0.00025 -0.00080 -0.00105 2.12245 D50 0.13211 -0.00011 -0.00063 -0.00115 -0.00177 0.13033 D51 -2.16829 -0.00003 0.00013 -0.00046 -0.00032 -2.16862 D52 -2.12359 0.00007 0.00025 0.00081 0.00106 -2.12253 D53 2.16820 0.00003 -0.00013 0.00046 0.00033 2.16853 D54 -0.13220 0.00011 0.00063 0.00116 0.00178 -0.13042 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.002463 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-2.616957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976965 -4.359024 0.046865 2 6 0 -3.580953 -4.578307 -0.090001 3 6 0 -2.791167 -3.652762 -0.768029 4 6 0 -3.387586 -2.505714 -1.312300 5 6 0 -4.759725 -2.290184 -1.177770 6 6 0 -5.561817 -3.217560 -0.496384 7 6 0 -5.720701 -5.414983 0.790852 8 6 0 -3.066215 -5.831925 0.530612 9 1 0 -1.720368 -3.816040 -0.875829 10 1 0 -2.771367 -1.780707 -1.842960 11 1 0 -5.215484 -1.396794 -1.603328 12 1 0 -6.631655 -3.044594 -0.394309 13 1 0 -6.249691 -4.998155 1.673181 14 1 0 -2.278475 -5.621947 1.283894 15 1 0 -6.531410 -5.855928 0.174084 16 1 0 -2.560130 -6.479753 -0.215210 17 16 0 -4.492182 -6.618492 1.248616 18 8 0 -4.354300 -6.639339 2.688333 19 8 0 -4.755228 -7.860107 0.554767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414248 10 H 3.883790 3.399244 2.158809 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161764 3.226027 4.441956 4.828769 4.204882 14 H 3.225998 2.161763 2.889797 4.204909 4.828772 15 H 2.161760 3.226028 4.441952 4.828758 4.204868 16 H 3.226029 2.161771 2.889786 4.204910 4.828792 17 S 2.604691 2.604724 3.969365 4.969242 4.969223 18 O 3.544700 3.544722 4.827987 5.833220 5.833204 19 O 3.544673 3.544694 4.827947 5.833172 5.833159 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330067 5.900336 14 H 4.441937 3.483510 1.109981 2.870050 4.977478 15 H 2.889745 1.109993 3.483571 5.330064 5.900323 16 H 4.441969 3.483548 1.109979 2.870014 4.977471 17 S 3.969318 1.779674 1.779775 4.477717 5.993597 18 O 4.827949 2.639419 2.639477 5.254699 6.829685 19 O 4.827913 2.639413 2.639483 5.254660 6.829633 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869984 0.000000 14 H 5.900338 5.330037 4.038715 0.000000 15 H 4.977422 2.869968 1.749981 4.401577 0.000000 16 H 5.900360 5.330076 4.401593 1.749993 4.038783 17 S 5.993570 4.477644 2.427877 2.427930 2.427874 18 O 6.829661 5.254637 2.704907 2.704919 3.416868 19 O 6.829613 5.254606 3.416875 3.416913 2.704897 16 17 18 19 16 H 0.000000 17 S 2.427934 0.000000 18 O 3.416881 1.446454 0.000000 19 O 2.704940 1.446454 2.490607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000012 2 6 0 0.698721 0.709887 -0.000009 3 6 0 1.903521 1.408868 0.000003 4 6 0 3.112618 0.697707 0.000010 5 6 0 3.112597 -0.697756 0.000004 6 6 0 1.903477 -1.408879 -0.000007 7 6 0 -0.647483 -1.349769 -0.000015 8 6 0 -0.647437 1.349834 -0.000026 9 1 0 1.909184 2.497380 0.000008 10 1 0 4.055933 1.242793 0.000019 11 1 0 4.055894 -1.242871 0.000007 12 1 0 1.909107 -2.497390 -0.000011 13 1 0 -0.782113 -2.019353 -0.875009 14 1 0 -0.782092 2.019362 -0.875045 15 1 0 -0.782104 -2.019366 0.874972 16 1 0 -0.782101 2.019418 0.874948 17 16 0 -1.807397 -0.000014 0.000005 18 8 0 -2.543256 0.000003 -1.245282 19 8 0 -2.543202 0.000001 1.245325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419030576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644419408 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9970 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 0.000227033 -0.000130868 0.000032292 2 6 -0.000245379 -0.000054369 0.000077190 3 6 0.000062335 0.000162156 -0.000104473 4 6 0.000138176 -0.000128064 0.000047290 5 6 -0.000159043 -0.000081490 0.000076590 6 6 -0.000028329 0.000176972 -0.000095985 7 6 0.000062784 -0.000146552 0.000071467 8 6 -0.000123474 -0.000140043 0.000103985 9 1 -0.000044268 0.000006763 0.000004485 10 1 -0.000035845 -0.000015900 0.000015831 11 1 0.000031657 -0.000026475 0.000009172 12 1 0.000044173 -0.000007269 -0.000004156 13 1 0.000047242 0.000065467 -0.000048433 14 1 -0.000031749 0.000078098 -0.000040674 15 1 0.000047769 0.000067265 -0.000044950 16 1 -0.000031499 0.000079817 -0.000038412 17 16 0.000031336 0.000015564 -0.000014802 18 8 0.000004563 0.000043303 -0.000016659 19 8 0.000002516 0.000035627 -0.000029758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245379 RMS 0.000086012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247807 RMS 0.000046625 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.15D-06 DEPred=-2.62D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-03 DXNew= 1.4270D+00 2.1950D-02 Trust test= 1.20D+00 RLast= 7.32D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01618 0.01689 0.02003 0.02085 0.02128 Eigenvalues --- 0.02134 0.02187 0.02223 0.02240 0.04411 Eigenvalues --- 0.05269 0.05688 0.06857 0.07345 0.08041 Eigenvalues --- 0.09067 0.09595 0.09895 0.12367 0.12395 Eigenvalues --- 0.12569 0.13489 0.15398 0.16000 0.16000 Eigenvalues --- 0.16027 0.21707 0.22000 0.22839 0.24110 Eigenvalues --- 0.24665 0.27679 0.33654 0.33690 0.33804 Eigenvalues --- 0.33957 0.34804 0.35316 0.37230 0.37230 Eigenvalues --- 0.37230 0.39066 0.39757 0.40781 0.41936 Eigenvalues --- 0.45824 0.47663 0.49267 0.55598 0.63669 Eigenvalues --- 1.11881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.59948386D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25874 -0.20870 -0.10659 0.05654 Iteration 1 RMS(Cart)= 0.00032898 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 -0.00022 -0.00060 -0.00082 2.68210 R2 2.63216 0.00008 0.00021 0.00018 0.00040 2.63256 R3 2.81671 -0.00009 -0.00004 0.00002 -0.00002 2.81669 R4 2.63216 0.00008 0.00021 0.00018 0.00040 2.63256 R5 2.81669 -0.00008 -0.00004 0.00003 -0.00001 2.81668 R6 2.65079 -0.00016 -0.00036 -0.00026 -0.00062 2.65017 R7 2.05702 -0.00005 0.00005 -0.00013 -0.00008 2.05694 R8 2.63704 0.00005 0.00015 0.00028 0.00044 2.63748 R9 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R10 2.65079 -0.00016 -0.00036 -0.00026 -0.00062 2.65017 R11 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R12 2.05702 -0.00004 0.00005 -0.00013 -0.00008 2.05694 R13 2.09758 -0.00004 0.00018 -0.00016 0.00003 2.09761 R14 2.09758 -0.00004 0.00018 -0.00016 0.00003 2.09761 R15 3.36310 -0.00009 -0.00021 -0.00002 -0.00023 3.36287 R16 2.09756 -0.00004 0.00018 -0.00015 0.00003 2.09759 R17 2.09756 -0.00004 0.00018 -0.00015 0.00003 2.09759 R18 3.36329 -0.00013 -0.00023 -0.00005 -0.00028 3.36301 R19 2.73340 -0.00002 -0.00027 0.00028 0.00001 2.73341 R20 2.73340 -0.00002 -0.00027 0.00028 0.00001 2.73341 A1 2.09653 0.00002 0.00002 0.00007 0.00009 2.09661 A2 2.01455 0.00000 -0.00004 0.00002 -0.00002 2.01452 A3 2.17211 -0.00002 0.00002 -0.00009 -0.00006 2.17205 A4 2.09651 0.00002 0.00002 0.00007 0.00009 2.09661 A5 2.01455 0.00000 -0.00004 0.00002 -0.00003 2.01452 A6 2.17212 -0.00002 0.00002 -0.00009 -0.00007 2.17206 A7 2.08421 -0.00003 -0.00008 -0.00005 -0.00013 2.08408 A8 2.10171 0.00002 -0.00009 -0.00010 -0.00019 2.10152 A9 2.09727 0.00002 0.00017 0.00015 0.00032 2.09759 A10 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A11 2.08595 0.00001 0.00015 0.00018 0.00033 2.08628 A12 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A13 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A14 2.09478 -0.00002 -0.00021 -0.00016 -0.00037 2.09441 A15 2.08595 0.00001 0.00015 0.00018 0.00033 2.08628 A16 2.08420 -0.00003 -0.00008 -0.00005 -0.00013 2.08408 A17 2.10171 0.00002 -0.00009 -0.00010 -0.00019 2.10152 A18 2.09727 0.00002 0.00017 0.00015 0.00032 2.09759 A19 1.94822 -0.00006 -0.00049 -0.00023 -0.00071 1.94750 A20 1.94821 -0.00006 -0.00049 -0.00023 -0.00071 1.94750 A21 1.83696 0.00004 0.00007 0.00008 0.00015 1.83711 A22 1.81603 0.00002 0.00036 0.00023 0.00059 1.81663 A23 1.95894 0.00003 0.00026 0.00007 0.00032 1.95926 A24 1.95893 0.00003 0.00026 0.00007 0.00032 1.95925 A25 1.94824 -0.00006 -0.00049 -0.00023 -0.00072 1.94752 A26 1.94825 -0.00006 -0.00049 -0.00023 -0.00072 1.94753 A27 1.83692 0.00004 0.00007 0.00009 0.00016 1.83708 A28 1.81608 0.00003 0.00036 0.00022 0.00058 1.81666 A29 1.95890 0.00003 0.00026 0.00007 0.00033 1.95923 A30 1.95890 0.00003 0.00026 0.00007 0.00033 1.95923 A31 1.72181 -0.00008 -0.00006 -0.00020 -0.00026 1.72155 A32 1.90876 0.00001 0.00016 -0.00007 0.00009 1.90885 A33 1.90876 0.00001 0.00016 -0.00007 0.00009 1.90885 A34 1.90873 0.00001 0.00016 -0.00007 0.00010 1.90883 A35 1.90874 0.00001 0.00016 -0.00007 0.00010 1.90883 A36 2.07421 0.00002 -0.00051 0.00038 -0.00013 2.07408 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.12945 0.00002 0.00007 0.00000 0.00008 2.12953 D10 -2.12946 -0.00002 -0.00008 -0.00001 -0.00008 -2.12955 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 -1.01214 0.00002 0.00007 0.00000 0.00008 -1.01207 D13 1.01212 -0.00002 -0.00008 0.00000 -0.00008 1.01204 D14 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -2.12937 -0.00002 -0.00008 -0.00001 -0.00010 -2.12947 D20 2.12944 0.00002 0.00008 0.00001 0.00009 2.12953 D21 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D22 1.01222 -0.00002 -0.00008 -0.00001 -0.00010 1.01212 D23 -1.01215 0.00002 0.00008 0.00001 0.00009 -1.01206 D24 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D38 1.99212 -0.00002 0.00021 -0.00019 0.00002 1.99214 D39 -1.99208 0.00002 -0.00021 0.00019 -0.00002 -1.99209 D40 -2.12248 0.00003 0.00040 0.00019 0.00059 -2.12189 D41 -0.13038 0.00001 0.00061 0.00000 0.00061 -0.12977 D42 2.16860 0.00005 0.00020 0.00038 0.00058 2.16918 D43 2.12252 -0.00003 -0.00040 -0.00019 -0.00059 2.12193 D44 -2.16857 -0.00005 -0.00019 -0.00038 -0.00057 -2.16914 D45 0.13042 -0.00001 -0.00061 0.00001 -0.00060 0.12981 D46 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D47 -1.99215 0.00002 -0.00021 0.00020 -0.00001 -1.99216 D48 1.99209 -0.00002 0.00021 -0.00019 0.00001 1.99210 D49 2.12245 -0.00003 -0.00040 -0.00018 -0.00059 2.12187 D50 0.13033 -0.00001 -0.00061 0.00001 -0.00060 0.12974 D51 -2.16862 -0.00005 -0.00020 -0.00038 -0.00057 -2.16919 D52 -2.12253 0.00003 0.00040 0.00019 0.00059 -2.12194 D53 2.16853 0.00005 0.00020 0.00038 0.00058 2.16911 D54 -0.13042 0.00001 0.00061 -0.00001 0.00061 -0.12981 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001338 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-5.302654D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.11 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7797 -DE/DX = -0.0001 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,16) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7798 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1215 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6246 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 111.6242 -DE/DX = -0.0001 ! ! A21 A(1,7,17) 105.2499 -DE/DX = 0.0 ! ! A22 A(13,7,15) 104.0511 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2387 -DE/DX = 0.0 ! ! A24 A(15,7,17) 112.2385 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.626 -DE/DX = -0.0001 ! ! A26 A(2,8,16) 111.6267 -DE/DX = -0.0001 ! ! A27 A(2,8,17) 105.2475 -DE/DX = 0.0 ! ! A28 A(14,8,16) 104.0537 -DE/DX = 0.0 ! ! A29 A(14,8,17) 112.2364 -DE/DX = 0.0 ! ! A30 A(16,8,17) 112.2368 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,17,18) 109.364 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.3637 -DE/DX = 0.0 ! ! A34 A(8,17,18) 109.3623 -DE/DX = 0.0 ! ! A35 A(8,17,19) 109.3627 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9996 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9996 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0086 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -122.0093 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9916 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 57.9904 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 179.9991 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9998 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.004 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 122.0082 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 0.0016 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9957 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -57.992 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -179.9986 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9999 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9999 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 114.1401 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -114.1376 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -121.6092 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) -7.4705 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 124.2518 -DE/DX = 0.0001 ! ! D43 D(15,7,17,8) 121.6113 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) -124.25 -DE/DX = -0.0001 ! ! D45 D(15,7,17,19) 7.4723 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -0.0017 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -114.1418 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 114.1381 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 121.6076 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) 7.4676 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -124.2525 -DE/DX = -0.0001 ! ! D52 D(16,8,17,7) -121.6122 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) 124.2477 -DE/DX = 0.0001 ! ! D54 D(16,8,17,19) -7.4724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976965 -4.359024 0.046865 2 6 0 -3.580953 -4.578307 -0.090001 3 6 0 -2.791167 -3.652762 -0.768029 4 6 0 -3.387586 -2.505714 -1.312300 5 6 0 -4.759725 -2.290184 -1.177770 6 6 0 -5.561817 -3.217560 -0.496384 7 6 0 -5.720701 -5.414983 0.790852 8 6 0 -3.066215 -5.831925 0.530612 9 1 0 -1.720368 -3.816040 -0.875829 10 1 0 -2.771367 -1.780707 -1.842960 11 1 0 -5.215484 -1.396794 -1.603328 12 1 0 -6.631655 -3.044594 -0.394309 13 1 0 -6.249691 -4.998155 1.673181 14 1 0 -2.278475 -5.621947 1.283894 15 1 0 -6.531410 -5.855928 0.174084 16 1 0 -2.560130 -6.479753 -0.215210 17 16 0 -4.492182 -6.618492 1.248616 18 8 0 -4.354300 -6.639339 2.688333 19 8 0 -4.755228 -7.860107 0.554767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414248 10 H 3.883790 3.399244 2.158809 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161764 3.226027 4.441956 4.828769 4.204882 14 H 3.225998 2.161763 2.889797 4.204909 4.828772 15 H 2.161760 3.226028 4.441952 4.828758 4.204868 16 H 3.226029 2.161771 2.889786 4.204910 4.828792 17 S 2.604691 2.604724 3.969365 4.969242 4.969223 18 O 3.544700 3.544722 4.827987 5.833220 5.833204 19 O 3.544673 3.544694 4.827947 5.833172 5.833159 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330067 5.900336 14 H 4.441937 3.483510 1.109981 2.870050 4.977478 15 H 2.889745 1.109993 3.483571 5.330064 5.900323 16 H 4.441969 3.483548 1.109979 2.870014 4.977471 17 S 3.969318 1.779674 1.779775 4.477717 5.993597 18 O 4.827949 2.639419 2.639477 5.254699 6.829685 19 O 4.827913 2.639413 2.639483 5.254660 6.829633 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869984 0.000000 14 H 5.900338 5.330037 4.038715 0.000000 15 H 4.977422 2.869968 1.749981 4.401577 0.000000 16 H 5.900360 5.330076 4.401593 1.749993 4.038783 17 S 5.993570 4.477644 2.427877 2.427930 2.427874 18 O 6.829661 5.254637 2.704907 2.704919 3.416868 19 O 6.829613 5.254606 3.416875 3.416913 2.704897 16 17 18 19 16 H 0.000000 17 S 2.427934 0.000000 18 O 3.416881 1.446454 0.000000 19 O 2.704940 1.446454 2.490607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000012 2 6 0 0.698721 0.709887 -0.000009 3 6 0 1.903521 1.408868 0.000003 4 6 0 3.112618 0.697707 0.000010 5 6 0 3.112597 -0.697756 0.000004 6 6 0 1.903477 -1.408879 -0.000007 7 6 0 -0.647483 -1.349769 -0.000015 8 6 0 -0.647437 1.349834 -0.000026 9 1 0 1.909184 2.497380 0.000008 10 1 0 4.055933 1.242793 0.000019 11 1 0 4.055894 -1.242871 0.000007 12 1 0 1.909107 -2.497390 -0.000011 13 1 0 -0.782113 -2.019353 -0.875009 14 1 0 -0.782092 2.019362 -0.875045 15 1 0 -0.782104 -2.019366 0.874972 16 1 0 -0.782101 2.019418 0.874948 17 16 0 -1.807397 -0.000014 0.000005 18 8 0 -2.543256 0.000003 -1.245282 19 8 0 -2.543202 0.000001 1.245325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 ********************************************************************** 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 -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 1 1 C 1S 0.19687 0.37312 0.00000 -0.23074 0.28959 2 1PX -0.06145 0.09870 0.00000 0.17681 0.02743 3 1PY 0.04068 0.06805 0.00000 -0.04595 -0.20383 4 1PZ 0.00000 0.00000 -0.01280 0.00000 0.00000 5 2 C 1S 0.19686 0.37311 0.00000 -0.23071 -0.28966 6 1PX -0.06145 0.09870 0.00000 0.17680 -0.02742 7 1PY -0.04069 -0.06806 0.00000 0.04597 -0.20381 8 1PZ 0.00000 0.00000 -0.01280 0.00000 0.00000 9 3 C 1S 0.06658 0.33447 0.00000 0.13746 -0.38396 10 1PX -0.03213 -0.01618 0.00000 0.14983 0.05698 11 1PY -0.02931 -0.13001 0.00000 -0.04882 0.00716 12 1PZ 0.00000 0.00000 -0.00267 0.00000 0.00000 13 4 C 1S 0.03553 0.31608 0.00001 0.35831 -0.15471 14 1PX -0.02225 -0.11101 0.00000 -0.02769 0.07827 15 1PY -0.00802 -0.06040 0.00000 -0.07531 -0.11329 16 1PZ 0.00000 0.00000 -0.00056 0.00000 0.00000 17 5 C 1S 0.03553 0.31608 0.00001 0.35830 0.15476 18 1PX -0.02225 -0.11101 0.00000 -0.02768 -0.07827 19 1PY 0.00802 0.06040 0.00000 0.07531 -0.11327 20 1PZ 0.00000 0.00000 -0.00056 0.00000 0.00000 21 6 C 1S 0.06658 0.33447 0.00000 0.13742 0.38397 22 1PX -0.03213 -0.01618 0.00000 0.14985 -0.05694 23 1PY 0.02931 0.13001 0.00000 0.04882 0.00716 24 1PZ 0.00000 0.00000 -0.00267 0.00000 0.00000 25 7 C 1S 0.24838 0.08765 0.00000 -0.28053 0.30520 26 1PX -0.03796 0.09855 0.00000 -0.07429 0.07717 27 1PY 0.10554 0.02288 0.00000 -0.06474 -0.02095 28 1PZ 0.00000 0.00000 -0.05003 0.00000 0.00000 29 8 C 1S 0.24834 0.08766 0.00000 -0.28047 -0.30524 30 1PX -0.03795 0.09854 0.00000 -0.07428 -0.07719 31 1PY -0.10553 -0.02288 0.00000 0.06474 -0.02092 32 1PZ 0.00000 0.00000 -0.05002 0.00000 0.00000 33 9 H 1S 0.01986 0.09573 0.00000 0.03821 -0.17237 34 10 H 1S 0.00700 0.08881 0.00000 0.13348 -0.06541 35 11 H 1S 0.00700 0.08881 0.00000 0.13348 0.06544 36 12 H 1S 0.01987 0.09574 0.00000 0.03819 0.17238 37 13 H 1S 0.08544 0.02944 0.02106 -0.09924 0.13856 38 14 H 1S 0.08542 0.02944 0.02106 -0.09921 -0.13857 39 15 H 1S 0.08544 0.02944 -0.02106 -0.09924 0.13856 40 16 H 1S 0.08542 0.02944 -0.02105 -0.09921 -0.13857 41 17 S 1S 0.62042 -0.17455 0.00000 0.05176 0.00000 42 1PX -0.05353 0.13031 -0.00001 -0.25449 0.00000 43 1PY -0.00001 0.00000 0.00000 0.00002 -0.12063 44 1PZ 0.00000 0.00000 -0.45509 0.00001 0.00000 45 1D 0 0.04023 -0.02975 0.00000 0.04988 0.00000 46 1D+1 0.00000 0.00000 0.10000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.01769 -0.00609 0.00000 0.01161 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 50 18 O 1S 0.32687 -0.17506 0.58721 0.24985 0.00000 51 1PX 0.12046 -0.03546 0.13613 0.01074 0.00000 52 1PY -0.00001 0.00000 0.00000 0.00000 -0.02790 53 1PZ 0.20532 -0.09331 0.15665 0.09954 0.00000 54 19 O 1S 0.32687 -0.17506 -0.58721 0.24986 0.00000 55 1PX 0.12045 -0.03545 -0.13612 0.01074 0.00000 56 1PY -0.00001 0.00000 0.00000 0.00000 -0.02791 57 1PZ -0.20532 0.09331 0.15666 -0.09954 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 1 1 C 1S 0.05227 -0.22484 -0.20030 0.24562 -0.06340 2 1PX -0.17201 -0.19151 0.07540 0.09779 0.11084 3 1PY -0.03497 -0.05652 -0.31932 -0.15741 0.09842 4 1PZ 0.00000 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0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77289 38 14 H 1S 0.00000 0.00000 0.77290 39 15 H 1S 0.00000 0.00000 0.00000 0.77289 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77290 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21583 42 1PX 0.00000 0.65779 43 1PY 0.00000 0.00000 0.67450 44 1PZ 0.00000 0.00000 0.00000 0.63878 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.12832 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09428 47 1D-1 0.00000 0.05866 48 1D+2 0.00000 0.00000 0.01416 49 1D-2 0.00000 0.00000 0.00000 0.07361 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87846 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72625 52 1PY 0.00000 1.83949 53 1PZ 0.00000 0.00000 1.47993 54 19 O 1S 0.00000 0.00000 0.00000 1.87846 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72627 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83949 57 1PZ 0.00000 1.47992 Gross orbital populations: 1 1 1 C 1S 1.08289 2 1PX 0.92098 3 1PY 0.94862 4 1PZ 1.00438 5 2 C 1S 1.08289 6 1PX 0.92099 7 1PY 0.94862 8 1PZ 1.00436 9 3 C 1S 1.10637 10 1PX 0.97273 11 1PY 1.07365 12 1PZ 1.01700 13 4 C 1S 1.10576 14 1PX 1.03952 15 1PY 0.99566 16 1PZ 0.99626 17 5 C 1S 1.10576 18 1PX 1.03952 19 1PY 0.99566 20 1PZ 0.99626 21 6 C 1S 1.10637 22 1PX 0.97273 23 1PY 1.07365 24 1PZ 1.01700 25 7 C 1S 1.14662 26 1PX 1.15810 27 1PY 1.23304 28 1PZ 1.25923 29 8 C 1S 1.14662 30 1PX 1.15809 31 1PY 1.23304 32 1PZ 1.25921 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77289 38 14 H 1S 0.77290 39 15 H 1S 0.77289 40 16 H 1S 0.77290 41 17 S 1S 1.21583 42 1PX 0.65779 43 1PY 0.67450 44 1PZ 0.63878 45 1D 0 0.12832 46 1D+1 0.09428 47 1D-1 0.05866 48 1D+2 0.01416 49 1D-2 0.07361 50 18 O 1S 1.87846 51 1PX 1.72625 52 1PY 1.83949 53 1PZ 1.47993 54 19 O 1S 1.87846 55 1PX 1.72627 56 1PY 1.83949 57 1PZ 1.47992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137202 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169740 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.796995 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.796965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842469 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772902 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772887 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772902 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555936 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924138 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924137 Mulliken charges: 1 1 C 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796995 8 C -0.796965 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227113 14 H 0.227098 15 H 0.227113 16 H 0.227098 17 S 2.444064 18 O -0.924138 19 O -0.924137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342770 8 C -0.342769 17 S 2.444064 18 O -0.924138 19 O -0.924137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0001 Tot= 5.5802 N-N= 3.409419030576D+02 E-N=-6.097276866846D+02 KE=-3.445552919658D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177894 -1.007742 2 O -1.119273 -1.081575 3 O -1.044680 -0.846507 4 O -1.031680 -0.985966 5 O -0.998120 -1.003141 6 O -0.914574 -0.917565 7 O -0.892850 -0.861558 8 O -0.793021 -0.778367 9 O -0.760643 -0.732080 10 O -0.722748 -0.650914 11 O -0.645344 -0.624191 12 O -0.598435 -0.585386 13 O -0.595668 -0.562469 14 O -0.595335 -0.506897 15 O -0.555561 -0.498931 16 O -0.548507 -0.543507 17 O -0.539028 -0.473859 18 O -0.534166 -0.487159 19 O -0.523559 -0.436586 20 O -0.522525 -0.393926 21 O -0.480316 -0.458397 22 O -0.476065 -0.442128 23 O -0.459263 -0.434128 24 O -0.433017 -0.302726 25 O -0.428167 -0.264084 26 O -0.421124 -0.258095 27 O -0.406529 -0.303797 28 O -0.372842 -0.395691 29 O -0.361006 -0.390392 30 V -0.007544 -0.287269 31 V -0.007445 -0.285231 32 V 0.024028 -0.191631 33 V 0.076920 -0.243519 34 V 0.096707 -0.192175 35 V 0.107065 -0.157537 36 V 0.122452 -0.172397 37 V 0.133508 -0.123870 38 V 0.138720 -0.114749 39 V 0.145479 -0.223907 40 V 0.159419 -0.193436 41 V 0.162875 -0.174933 42 V 0.164828 -0.184041 43 V 0.169576 -0.270395 44 V 0.172263 -0.200776 45 V 0.177194 -0.212236 46 V 0.187929 -0.248238 47 V 0.197843 -0.259657 48 V 0.204090 -0.266012 49 V 0.206665 -0.257951 50 V 0.209456 -0.234397 51 V 0.211511 -0.228994 52 V 0.214948 -0.200602 53 V 0.322139 -0.117602 54 V 0.327230 -0.116752 55 V 0.329528 -0.111675 56 V 0.345278 -0.076494 57 V 0.361990 -0.039364 Total kinetic energy from orbitals=-3.445552919658D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-4.9769650265,-4.35902411 24,0.0468653355|C,-3.580952798,-4.578306551,-0.0900005592|C,-2.7911670 372,-3.6527618661,-0.7680285088|C,-3.3875862641,-2.505714308,-1.312300 3104|C,-4.7597247446,-2.2901836507,-1.1777702357|C,-5.5618174658,-3.21 75599284,-0.4963837682|C,-5.7207007569,-5.4149831214,0.7908519959|C,-3 .0662148228,-5.8319248299,0.5306122091|H,-1.7203684205,-3.8160398354,- 0.8758288436|H,-2.7713669906,-1.7807074778,-1.8429604691|H,-5.21548445 43,-1.396794188,-1.603327558|H,-6.6316551616,-3.0445942228,-0.39430859 41|H,-6.249691182,-4.9981549873,1.6731813099|H,-2.2784747863,-5.621946 9468,1.2838940215|H,-6.5314097719,-5.8559283701,0.1740841022|H,-2.5601 298438,-6.4797526978,-0.2152104613|S,-4.4921816979,-6.6184916876,1.248 6164108|O,-4.3543002562,-6.639339044,2.6883327361|O,-4.7552282891,-7.8 601065045,0.5547665676||Version=EM64W-G09RevD.01|State=1-A|HF=-0.10164 44|RMSD=5.212e-009|RMSF=8.601e-005|Dipole=0.1865857,1.8833546,-1.11266 55|PG=C01 [X(C8H8O2S1)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:02:41 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.9769650265,-4.3590241124,0.0468653355 C,0,-3.580952798,-4.578306551,-0.0900005592 C,0,-2.7911670372,-3.6527618661,-0.7680285088 C,0,-3.3875862641,-2.505714308,-1.3123003104 C,0,-4.7597247446,-2.2901836507,-1.1777702357 C,0,-5.5618174658,-3.2175599284,-0.4963837682 C,0,-5.7207007569,-5.4149831214,0.7908519959 C,0,-3.0662148228,-5.8319248299,0.5306122091 H,0,-1.7203684205,-3.8160398354,-0.8758288436 H,0,-2.7713669906,-1.7807074778,-1.8429604691 H,0,-5.2154844543,-1.396794188,-1.603327558 H,0,-6.6316551616,-3.0445942228,-0.3943085941 H,0,-6.249691182,-4.9981549873,1.6731813099 H,0,-2.2784747863,-5.6219469468,1.2838940215 H,0,-6.5314097719,-5.8559283701,0.1740841022 H,0,-2.5601298438,-6.4797526978,-0.2152104613 S,0,-4.4921816979,-6.6184916876,1.2486164108 O,0,-4.3543002562,-6.639339044,2.6883327361 O,0,-4.7552282891,-7.8601065045,0.5547665676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.11 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.7797 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.11 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.7798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1221 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.425 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1215 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4251 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4163 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4188 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4621 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5159 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4621 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5159 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.416 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4192 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.6246 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 111.6242 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 105.2499 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 104.0511 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 112.2387 calculate D2E/DX2 analytically ! ! A24 A(15,7,17) 112.2385 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.626 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 111.6267 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 105.2475 calculate D2E/DX2 analytically ! ! A28 A(14,8,16) 104.0537 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 112.2364 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 112.2368 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 98.6525 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 109.364 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 109.3637 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 109.3623 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 109.3627 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8435 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9996 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0086 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -122.0093 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9916 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 57.9904 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9991 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9998 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.004 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 122.0082 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0016 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9957 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -57.992 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9986 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0014 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 114.1401 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -114.1376 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.6092 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) -7.4705 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 124.2518 calculate D2E/DX2 analytically ! ! D43 D(15,7,17,8) 121.6113 calculate D2E/DX2 analytically ! ! D44 D(15,7,17,18) -124.25 calculate D2E/DX2 analytically ! ! D45 D(15,7,17,19) 7.4723 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0017 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -114.1418 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) 114.1381 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,7) 121.6076 calculate D2E/DX2 analytically ! ! D50 D(14,8,17,18) 7.4676 calculate D2E/DX2 analytically ! ! D51 D(14,8,17,19) -124.2525 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) -121.6122 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) 124.2477 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) -7.4724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.976965 -4.359024 0.046865 2 6 0 -3.580953 -4.578307 -0.090001 3 6 0 -2.791167 -3.652762 -0.768029 4 6 0 -3.387586 -2.505714 -1.312300 5 6 0 -4.759725 -2.290184 -1.177770 6 6 0 -5.561817 -3.217560 -0.496384 7 6 0 -5.720701 -5.414983 0.790852 8 6 0 -3.066215 -5.831925 0.530612 9 1 0 -1.720368 -3.816040 -0.875829 10 1 0 -2.771367 -1.780707 -1.842960 11 1 0 -5.215484 -1.396794 -1.603328 12 1 0 -6.631655 -3.044594 -0.394309 13 1 0 -6.249691 -4.998155 1.673181 14 1 0 -2.278475 -5.621947 1.283894 15 1 0 -6.531410 -5.855928 0.174084 16 1 0 -2.560130 -6.479753 -0.215210 17 16 0 -4.492182 -6.618492 1.248616 18 8 0 -4.354300 -6.639339 2.688333 19 8 0 -4.755228 -7.860107 0.554767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.437329 1.392881 0.000000 4 C 2.794318 2.413927 1.402735 0.000000 5 C 2.413923 2.794325 2.428935 1.395463 0.000000 6 C 1.392879 2.437335 2.817747 2.428935 1.402736 7 C 1.490540 2.460579 3.757353 4.281415 3.816192 8 C 2.460572 1.490528 2.551641 3.816187 4.281411 9 H 3.428063 2.158785 1.088527 2.164966 3.414248 10 H 3.883790 3.399244 2.158809 1.089478 2.157686 11 H 3.399240 3.883796 3.415323 2.157687 1.089477 12 H 2.158787 3.428070 3.906262 3.414247 2.164964 13 H 2.161764 3.226027 4.441956 4.828769 4.204882 14 H 3.225998 2.161763 2.889797 4.204909 4.828772 15 H 2.161760 3.226028 4.441952 4.828758 4.204868 16 H 3.226029 2.161771 2.889786 4.204910 4.828792 17 S 2.604691 2.604724 3.969365 4.969242 4.969223 18 O 3.544700 3.544722 4.827987 5.833220 5.833204 19 O 3.544673 3.544694 4.827947 5.833172 5.833159 6 7 8 9 10 6 C 0.000000 7 C 2.551644 0.000000 8 C 3.757347 2.699604 0.000000 9 H 3.906263 4.619210 2.802351 0.000000 10 H 3.415322 5.370614 4.704588 2.486467 0.000000 11 H 2.158810 4.704592 5.370609 4.312521 2.485664 12 H 1.088526 2.802354 4.619205 4.994770 4.312520 13 H 2.889758 1.109992 3.483555 5.330067 5.900336 14 H 4.441937 3.483510 1.109981 2.870050 4.977478 15 H 2.889745 1.109993 3.483571 5.330064 5.900323 16 H 4.441969 3.483548 1.109979 2.870014 4.977471 17 S 3.969318 1.779674 1.779775 4.477717 5.993597 18 O 4.827949 2.639419 2.639477 5.254699 6.829685 19 O 4.827913 2.639413 2.639483 5.254660 6.829633 11 12 13 14 15 11 H 0.000000 12 H 2.486466 0.000000 13 H 4.977438 2.869984 0.000000 14 H 5.900338 5.330037 4.038715 0.000000 15 H 4.977422 2.869968 1.749981 4.401577 0.000000 16 H 5.900360 5.330076 4.401593 1.749993 4.038783 17 S 5.993570 4.477644 2.427877 2.427930 2.427874 18 O 6.829661 5.254637 2.704907 2.704919 3.416868 19 O 6.829613 5.254606 3.416875 3.416913 2.704897 16 17 18 19 16 H 0.000000 17 S 2.427934 0.000000 18 O 3.416881 1.446454 0.000000 19 O 2.704940 1.446454 2.490607 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698704 -0.709855 -0.000012 2 6 0 0.698721 0.709887 -0.000009 3 6 0 1.903521 1.408868 0.000003 4 6 0 3.112618 0.697707 0.000010 5 6 0 3.112597 -0.697756 0.000004 6 6 0 1.903477 -1.408879 -0.000007 7 6 0 -0.647483 -1.349769 -0.000015 8 6 0 -0.647437 1.349834 -0.000026 9 1 0 1.909184 2.497380 0.000008 10 1 0 4.055933 1.242793 0.000019 11 1 0 4.055894 -1.242871 0.000007 12 1 0 1.909107 -2.497390 -0.000011 13 1 0 -0.782113 -2.019353 -0.875009 14 1 0 -0.782092 2.019362 -0.875045 15 1 0 -0.782104 -2.019366 0.874972 16 1 0 -0.782101 2.019418 0.874948 17 16 0 -1.807397 -0.000014 0.000005 18 8 0 -2.543256 0.000003 -1.245282 19 8 0 -2.543202 0.000001 1.245325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273640 0.6757933 0.5999259 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320358461209 -1.341431415669 -0.000022781557 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 1.320391835544 1.341492047978 -0.000017405508 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 3.597133151497 2.662374525036 0.000006080704 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 5.881995618134 1.318475102383 0.000018119958 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 5.881955407276 -1.318567003930 0.000006721176 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 3.597049791609 -2.662394688202 -0.000013160800 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223565130038 -2.550694666655 -0.000028569852 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 C8 Shell 8 SP 6 bf 29 - 32 -1.223478303117 2.550817193297 -0.000048251270 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 H9 Shell 9 S 6 bf 33 - 33 3.607835071035 4.719363957408 0.000015023438 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 34 - 34 7.664602347664 2.348537739547 0.000036151188 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 H11 Shell 11 S 6 bf 35 - 35 7.664529109422 -2.348685718549 0.000013242809 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 H12 Shell 12 S 6 bf 36 - 36 3.607690324754 -4.719383473013 -0.000020084113 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.477980037718 -3.816024547157 -1.653526856993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.477939756179 3.816041155013 -1.653595571460 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 H15 Shell 15 S 6 bf 39 - 39 -1.477961493947 -3.816048047184 1.653457688682 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 40 - 40 -1.477956502259 3.816146480378 1.653411406593 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.415485443255 -0.000027001948 0.000010054566 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 O18 Shell 18 SP 6 bf 50 - 53 -4.806057463650 0.000005093978 -2.353241932745 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.805954656773 0.000002145936 2.353322383957 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9419030576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\cheletropic\xlt15cheleproduct_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644419406 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.39D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48032 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37284 -0.36101 Alpha virt. eigenvalues -- -0.00754 -0.00745 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10706 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16287 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17789 -1.11927 -1.04468 -1.03168 -0.99812 1 1 C 1S 0.19687 0.37312 0.00000 -0.23074 0.28959 2 1PX -0.06145 0.09870 0.00000 0.17681 0.02743 3 1PY 0.04068 0.06805 0.00000 -0.04595 -0.20383 4 1PZ 0.00000 0.00000 -0.01280 0.00000 0.00000 5 2 C 1S 0.19686 0.37311 0.00000 -0.23071 -0.28966 6 1PX -0.06145 0.09870 0.00000 0.17680 -0.02742 7 1PY -0.04069 -0.06806 0.00000 0.04597 -0.20381 8 1PZ 0.00000 0.00000 -0.01280 0.00000 0.00000 9 3 C 1S 0.06658 0.33447 0.00000 0.13746 -0.38396 10 1PX -0.03213 -0.01618 0.00000 0.14983 0.05698 11 1PY -0.02931 -0.13001 0.00000 -0.04882 0.00716 12 1PZ 0.00000 0.00000 -0.00267 0.00000 0.00000 13 4 C 1S 0.03553 0.31608 0.00001 0.35831 -0.15471 14 1PX -0.02225 -0.11101 0.00000 -0.02769 0.07827 15 1PY -0.00802 -0.06040 0.00000 -0.07531 -0.11329 16 1PZ 0.00000 0.00000 -0.00056 0.00000 0.00000 17 5 C 1S 0.03553 0.31608 0.00001 0.35830 0.15476 18 1PX -0.02225 -0.11101 0.00000 -0.02768 -0.07827 19 1PY 0.00802 0.06040 0.00000 0.07531 -0.11327 20 1PZ 0.00000 0.00000 -0.00056 0.00000 0.00000 21 6 C 1S 0.06658 0.33447 0.00000 0.13742 0.38397 22 1PX -0.03213 -0.01618 0.00000 0.14985 -0.05694 23 1PY 0.02931 0.13001 0.00000 0.04882 0.00716 24 1PZ 0.00000 0.00000 -0.00267 0.00000 0.00000 25 7 C 1S 0.24838 0.08765 0.00000 -0.28053 0.30520 26 1PX -0.03796 0.09855 0.00000 -0.07429 0.07717 27 1PY 0.10554 0.02288 0.00000 -0.06474 -0.02095 28 1PZ 0.00000 0.00000 -0.05003 0.00000 0.00000 29 8 C 1S 0.24834 0.08766 0.00000 -0.28047 -0.30524 30 1PX -0.03795 0.09854 0.00000 -0.07428 -0.07719 31 1PY -0.10553 -0.02288 0.00000 0.06474 -0.02092 32 1PZ 0.00000 0.00000 -0.05002 0.00000 0.00000 33 9 H 1S 0.01986 0.09573 0.00000 0.03821 -0.17237 34 10 H 1S 0.00700 0.08881 0.00000 0.13348 -0.06541 35 11 H 1S 0.00700 0.08881 0.00000 0.13348 0.06544 36 12 H 1S 0.01987 0.09574 0.00000 0.03819 0.17238 37 13 H 1S 0.08544 0.02944 0.02106 -0.09924 0.13856 38 14 H 1S 0.08542 0.02944 0.02106 -0.09921 -0.13857 39 15 H 1S 0.08544 0.02944 -0.02106 -0.09924 0.13856 40 16 H 1S 0.08542 0.02944 -0.02105 -0.09921 -0.13857 41 17 S 1S 0.62042 -0.17455 0.00000 0.05176 0.00000 42 1PX -0.05353 0.13031 -0.00001 -0.25449 0.00000 43 1PY -0.00001 0.00000 0.00000 0.00002 -0.12063 44 1PZ 0.00000 0.00000 -0.45509 0.00001 0.00000 45 1D 0 0.04023 -0.02975 0.00000 0.04988 0.00000 46 1D+1 0.00000 0.00000 0.10000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.01769 -0.00609 0.00000 0.01161 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 50 18 O 1S 0.32687 -0.17506 0.58721 0.24985 0.00000 51 1PX 0.12046 -0.03546 0.13613 0.01074 0.00000 52 1PY -0.00001 0.00000 0.00000 0.00000 -0.02790 53 1PZ 0.20532 -0.09331 0.15665 0.09954 0.00000 54 19 O 1S 0.32687 -0.17506 -0.58721 0.24986 0.00000 55 1PX 0.12045 -0.03545 -0.13612 0.01074 0.00000 56 1PY -0.00001 0.00000 0.00000 0.00000 -0.02791 57 1PZ -0.20532 0.09331 0.15666 -0.09954 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 1 1 C 1S 0.05227 -0.22484 -0.20030 0.24562 -0.06340 2 1PX -0.17201 -0.19151 0.07540 0.09779 0.11084 3 1PY -0.03497 -0.05652 -0.31932 -0.15741 0.09842 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.05241 -0.22479 -0.20026 -0.24564 -0.06345 6 1PX 0.17195 -0.19159 0.07540 -0.09783 0.11080 7 1PY -0.03494 0.05657 0.31934 -0.15736 -0.09845 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.29576 -0.16100 0.30726 -0.07704 0.08785 10 1PX 0.13183 0.17524 0.02075 0.32337 0.06191 11 1PY -0.00993 0.02233 0.18924 0.00595 -0.02917 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.24110 0.32271 -0.09255 0.28174 -0.06357 14 1PX -0.06915 0.14483 -0.11892 0.05297 -0.14098 15 1PY 0.16972 -0.12264 0.19264 0.18948 0.07432 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S -0.24094 0.32282 -0.09253 -0.28173 -0.06362 18 1PX 0.06921 0.14481 -0.11893 -0.05294 -0.14100 19 1PY 0.16977 0.12256 -0.19265 0.18948 -0.07428 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S -0.29581 -0.16089 0.30726 0.07704 0.08788 22 1PX -0.13175 0.17531 0.02077 -0.32337 0.06186 23 1PY -0.00994 -0.02233 -0.18925 0.00593 0.02917 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.38426 0.24458 0.16189 -0.17533 -0.14986 26 1PX -0.02070 -0.09930 -0.06454 0.21003 -0.18799 27 1PY -0.02815 0.01704 -0.16517 0.04851 0.22166 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S -0.38418 0.24476 0.16190 0.17539 -0.14982 30 1PX 0.02064 -0.09929 -0.06451 -0.20999 -0.18800 31 1PY -0.02814 -0.01702 0.16516 0.04856 -0.22160 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 33 9 H 1S 0.12772 -0.05774 0.25062 -0.02943 0.02046 34 10 H 1S 0.12171 0.18145 -0.04447 0.21195 -0.08161 35 11 H 1S -0.12163 0.18151 -0.04445 -0.21193 -0.08166 36 12 H 1S -0.12774 -0.05769 0.25062 0.02945 0.02047 37 13 H 1S 0.17972 0.10673 0.13444 -0.11080 -0.13511 38 14 H 1S -0.17968 0.10682 0.13444 0.11084 -0.13506 39 15 H 1S 0.17972 0.10673 0.13444 -0.11080 -0.13511 40 16 H 1S -0.17969 0.10682 0.13444 0.11084 -0.13506 41 17 S 1S 0.00003 0.12759 0.02468 -0.00003 0.39216 42 1PX 0.00005 0.20990 0.00839 -0.00001 0.12886 43 1PY -0.20766 0.00003 -0.00001 0.20991 0.00001 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 -0.00001 -0.04120 -0.00724 0.00000 -0.01802 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 -0.00001 -0.02026 -0.01691 0.00000 -0.00974 49 1D-2 -0.03247 0.00000 0.00000 0.02232 0.00000 50 18 O 1S -0.00006 -0.22328 -0.05095 0.00003 -0.38925 51 1PX 0.00001 0.03442 0.00708 -0.00001 0.13487 52 1PY -0.05633 0.00001 0.00000 0.08288 0.00000 53 1PZ -0.00001 -0.03048 0.00386 -0.00001 0.16297 54 19 O 1S -0.00006 -0.22327 -0.05095 0.00003 -0.38925 55 1PX 0.00001 0.03443 0.00708 -0.00001 0.13486 56 1PY -0.05633 0.00001 0.00000 0.08288 0.00000 57 1PZ 0.00001 0.03048 -0.00387 0.00001 -0.16297 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59534 -0.55556 1 1 C 1S -0.06700 0.18957 0.00015 -0.09018 0.10919 2 1PX 0.20891 -0.16501 0.00029 -0.14142 0.15255 3 1PY -0.02632 -0.08502 -0.00034 0.18000 -0.01099 4 1PZ 0.00000 0.00003 0.27412 0.00052 0.00001 5 2 C 1S -0.06699 -0.18959 0.00019 -0.09017 -0.10919 6 1PX 0.20889 0.16499 0.00025 -0.14144 -0.15249 7 1PY 0.02632 -0.08503 0.00036 -0.17999 -0.01092 8 1PZ 0.00000 0.00003 0.27410 0.00052 -0.00001 9 3 C 1S -0.07109 0.18965 -0.00008 0.02945 -0.02297 10 1PX -0.06008 -0.00752 -0.00063 0.33089 0.04605 11 1PY -0.29964 0.21545 0.00009 -0.06090 0.37239 12 1PZ 0.00000 0.00002 0.14020 0.00027 -0.00001 13 4 C 1S -0.02054 -0.19512 0.00002 -0.00062 -0.05047 14 1PX -0.23825 -0.16070 0.00062 -0.31847 0.12739 15 1PY -0.24098 -0.10150 -0.00029 0.15407 0.00216 16 1PZ 0.00000 0.00001 0.08116 0.00015 0.00000 17 5 C 1S -0.02055 0.19512 -0.00002 -0.00065 0.05046 18 1PX -0.23826 0.16063 0.00059 -0.31849 -0.12732 19 1PY 0.24100 -0.10151 0.00031 -0.15404 0.00221 20 1PZ 0.00000 0.00001 0.08116 0.00015 0.00000 21 6 C 1S -0.07107 -0.18964 -0.00004 0.02948 0.02298 22 1PX -0.06008 0.00757 -0.00063 0.33089 -0.04613 23 1PY 0.29964 0.21548 -0.00014 0.06087 0.37238 24 1PZ 0.00000 0.00002 0.14021 0.00027 0.00001 25 7 C 1S 0.09127 0.03135 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0.000000 0.772887 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772902 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555936 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924138 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924137 Mulliken charges: 1 1 C 0.043127 2 C 0.043137 3 C -0.169743 4 C -0.137196 5 C -0.137202 6 C -0.169740 7 C -0.796995 8 C -0.796965 9 H 0.157533 10 H 0.151152 11 H 0.151152 12 H 0.157531 13 H 0.227113 14 H 0.227098 15 H 0.227113 16 H 0.227098 17 S 2.444064 18 O -0.924138 19 O -0.924137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043127 2 C 0.043137 3 C -0.012210 4 C 0.013956 5 C 0.013950 6 C -0.012209 7 C -0.342770 8 C -0.342769 17 S 2.444064 18 O -0.924138 19 O -0.924137 APT charges: 1 1 C 0.135286 2 C 0.135287 3 C -0.190288 4 C -0.187294 5 C -0.187323 6 C -0.190270 7 C -1.152421 8 C -1.152339 9 H 0.187801 10 H 0.190333 11 H 0.190333 12 H 0.187798 13 H 0.271812 14 H 0.271791 15 H 0.271813 16 H 0.271792 17 S 3.461213 18 O -1.257621 19 O -1.257618 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135286 2 C 0.135287 3 C -0.002486 4 C 0.003039 5 C 0.003010 6 C -0.002472 7 C -0.608796 8 C -0.608756 17 S 3.461213 18 O -1.257621 19 O -1.257618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5802 Y= -0.0005 Z= -0.0001 Tot= 5.5802 N-N= 3.409419030576D+02 E-N=-6.097276867003D+02 KE=-3.445552919175D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177894 -1.007742 2 O -1.119273 -1.081575 3 O -1.044680 -0.846507 4 O -1.031680 -0.985966 5 O -0.998120 -1.003141 6 O -0.914574 -0.917565 7 O -0.892850 -0.861558 8 O -0.793021 -0.778367 9 O -0.760643 -0.732080 10 O -0.722748 -0.650914 11 O -0.645344 -0.624191 12 O -0.598435 -0.585386 13 O -0.595668 -0.562469 14 O -0.595335 -0.506897 15 O -0.555561 -0.498931 16 O -0.548507 -0.543507 17 O -0.539028 -0.473859 18 O -0.534166 -0.487159 19 O -0.523559 -0.436586 20 O -0.522525 -0.393926 21 O -0.480316 -0.458397 22 O -0.476065 -0.442128 23 O -0.459263 -0.434128 24 O -0.433017 -0.302726 25 O -0.428167 -0.264084 26 O -0.421124 -0.258095 27 O -0.406529 -0.303797 28 O -0.372842 -0.395691 29 O -0.361006 -0.390392 30 V -0.007544 -0.287269 31 V -0.007445 -0.285231 32 V 0.024028 -0.191631 33 V 0.076920 -0.243519 34 V 0.096707 -0.192175 35 V 0.107065 -0.157537 36 V 0.122452 -0.172397 37 V 0.133508 -0.123870 38 V 0.138720 -0.114749 39 V 0.145479 -0.223907 40 V 0.159419 -0.193436 41 V 0.162875 -0.174933 42 V 0.164828 -0.184041 43 V 0.169576 -0.270395 44 V 0.172263 -0.200776 45 V 0.177194 -0.212236 46 V 0.187929 -0.248238 47 V 0.197843 -0.259657 48 V 0.204090 -0.266012 49 V 0.206665 -0.257951 50 V 0.209456 -0.234397 51 V 0.211511 -0.228994 52 V 0.214948 -0.200602 53 V 0.322139 -0.117602 54 V 0.327230 -0.116752 55 V 0.329528 -0.111675 56 V 0.345278 -0.076494 57 V 0.361990 -0.039364 Total kinetic energy from orbitals=-3.445552919175D+01 Exact polarizability: 112.898 0.001 89.476 0.001 0.000 42.426 Approx polarizability: 83.539 0.001 79.048 0.001 0.000 32.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1327 -0.0332 -0.0094 3.3883 5.2028 7.3996 Low frequencies --- 51.9491 127.9480 230.8943 Diagonal vibrational polarizability: 47.8053634 41.0322353 107.6686481 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.9488 127.9479 230.8943 Red. masses -- 5.0515 3.8516 3.5094 Frc consts -- 0.0080 0.0372 0.1102 IR Inten -- 7.7773 0.0000 12.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 16 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 19 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4757 298.7534 299.3518 Red. masses -- 3.2576 10.8253 5.8792 Frc consts -- 0.1332 0.5693 0.3104 IR Inten -- 0.0000 13.0901 20.9586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.20 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.01 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 1 0.03 0.24 0.38 0.10 0.12 0.00 0.10 0.13 0.00 16 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 19 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 325.0295 403.9690 450.0478 Red. masses -- 2.6802 2.5567 6.7343 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9628 14.1946 151.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 -0.01 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 16 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 18 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 455.2795 495.9049 535.1535 Red. masses -- 2.3522 12.6060 6.0886 Frc consts -- 0.2873 1.8265 1.0274 IR Inten -- 0.0000 151.6558 0.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 16 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9213 638.1502 796.7934 Red. masses -- 6.5186 2.5566 1.1836 Frc consts -- 1.3230 0.6134 0.4427 IR Inten -- 23.0120 0.0000 43.7072 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 17 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 19 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.5919 824.5891 849.8785 Red. masses -- 4.5387 5.8586 6.3809 Frc consts -- 1.7012 2.3471 2.7155 IR Inten -- 38.4723 12.0195 198.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 16 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 17 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 18 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.7848 884.6584 900.2488 Red. masses -- 1.4871 2.9424 1.8406 Frc consts -- 0.6705 1.3567 0.8789 IR Inten -- 0.0000 11.6397 61.7116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 16 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 17 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.3873 956.6089 983.7608 Red. masses -- 1.4423 1.4834 1.6445 Frc consts -- 0.7089 0.7998 0.9377 IR Inten -- 0.0000 1.9400 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 15 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 16 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.5076 1035.9845 1052.3208 Red. masses -- 15.6369 1.2138 1.1911 Frc consts -- 9.7458 0.7676 0.7771 IR Inten -- 439.1692 93.2231 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 13 1 0.11 0.07 -0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 14 1 0.11 -0.07 -0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 15 1 0.11 0.07 0.05 0.48 0.00 0.05 0.49 -0.02 0.04 16 1 0.11 -0.07 0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 17 16 -0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 18 8 0.32 0.00 0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 19 8 0.32 0.00 -0.50 0.02 0.00 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.5713 1136.7773 1146.3788 Red. masses -- 3.4614 1.4848 1.5253 Frc consts -- 2.3637 1.1305 1.1811 IR Inten -- 76.2369 15.7716 7.7189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.48 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.32 0.00 -0.11 0.39 0.00 -0.27 0.48 0.00 11 1 0.23 0.32 0.00 -0.11 -0.39 0.00 0.27 0.48 0.00 12 1 -0.48 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 -0.01 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 -0.01 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 1 -0.01 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 16 1 -0.01 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 17 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.6364 1204.2379 1209.0689 Red. masses -- 6.3940 1.1299 1.1619 Frc consts -- 5.2957 0.9654 1.0007 IR Inten -- 627.6712 131.4960 29.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 0.04 -0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 -0.24 0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 -0.19 0.35 -0.27 14 1 0.33 0.26 0.09 0.18 0.34 0.26 -0.19 -0.35 -0.27 15 1 -0.33 0.26 0.09 -0.18 0.34 0.26 -0.19 0.35 0.27 16 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 -0.19 -0.35 0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.1737 1232.5642 1246.1563 Red. masses -- 1.1983 1.2307 1.3671 Frc consts -- 1.0494 1.1016 1.2508 IR Inten -- 55.0238 116.5733 295.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.04 0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.20 0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.04 -0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 0.40 0.09 -0.15 14 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 0.40 -0.09 -0.15 15 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 0.40 0.09 0.15 16 1 0.40 -0.14 0.18 0.14 -0.15 0.16 0.40 -0.09 0.15 17 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.1490 1288.7165 1374.6553 Red. masses -- 1.9373 1.5775 3.9632 Frc consts -- 1.8011 1.5436 4.4125 IR Inten -- 51.8776 0.2370 57.7252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.02 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 16 1 -0.02 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 17 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1497.8049 1518.6018 1642.2199 Red. masses -- 5.1410 5.6006 10.3244 Frc consts -- 6.7953 7.6098 16.4050 IR Inten -- 6.1573 78.3307 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 16 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.4506 2657.5047 2658.8073 Red. masses -- 11.3474 1.0840 1.0853 Frc consts -- 18.4331 4.5107 4.5205 IR Inten -- 2.6808 0.0425 326.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 8 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.38 0.07 0.32 0.37 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 0.07 -0.32 0.38 15 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 -0.07 -0.32 0.37 16 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 -0.07 0.32 0.38 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2739.9343 2745.2823 2746.9813 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6439 4.6766 4.7530 IR Inten -- 265.5102 24.1816 4.6921 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 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.07 15 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 16 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.5856 2758.0186 2767.3007 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7801 4.8054 4.8652 IR Inten -- 88.3101 331.7622 82.0363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 16 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.080452670.551963008.27350 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12129 0.03243 0.02879 Rotational constants (GHZ): 2.52736 0.67579 0.59993 Zero-point vibrational energy 357590.8 (Joules/Mol) 85.46626 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.74 184.09 332.20 379.08 429.84 (Kelvin) 430.70 467.64 581.22 647.52 655.04 713.50 769.97 844.45 918.15 1146.41 1147.56 1186.40 1222.78 1258.62 1272.82 1295.26 1314.16 1376.35 1415.41 1479.79 1490.55 1514.05 1548.94 1635.57 1649.38 1705.86 1732.63 1739.58 1754.12 1773.38 1792.94 1807.32 1854.17 1977.82 2155.00 2184.93 2362.79 2389.02 3823.55 3825.43 3942.15 3949.84 3952.29 3961.79 3968.17 3981.52 Zero-point correction= 0.136199 (Hartree/Particle) Thermal correction to Energy= 0.145229 Thermal correction to Enthalpy= 0.146173 Thermal correction to Gibbs Free Energy= 0.101649 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044529 Sum of electronic and thermal Free Energies= 0.000005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.994 93.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.032 22.315 Vibration 1 0.596 1.977 4.742 Vibration 2 0.611 1.925 2.977 Vibration 3 0.653 1.794 1.872 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.175662D-46 -46.755322 -107.658108 Total V=0 0.779485D+16 15.891808 36.592240 Vib (Bot) 0.239323D-60 -60.621016 -139.585047 Vib (Bot) 1 0.397859D+01 0.599730 1.380928 Vib (Bot) 2 0.159416D+01 0.202532 0.466347 Vib (Bot) 3 0.852690D+00 -0.069209 -0.159359 Vib (Bot) 4 0.735923D+00 -0.133167 -0.306629 Vib (Bot) 5 0.637014D+00 -0.195851 -0.450964 Vib (Bot) 6 0.635527D+00 -0.196866 -0.453301 Vib (Bot) 7 0.576607D+00 -0.239120 -0.550595 Vib (Bot) 8 0.439927D+00 -0.356619 -0.821145 Vib (Bot) 9 0.381028D+00 -0.419043 -0.964883 Vib (Bot) 10 0.375045D+00 -0.425916 -0.980708 Vib (Bot) 11 0.332623D+00 -0.478047 -1.100745 Vib (Bot) 12 0.297410D+00 -0.526644 -1.212643 Vib (Bot) 13 0.257828D+00 -0.588670 -1.355464 Vib (V=0) 0.106198D+03 2.026114 4.665301 Vib (V=0) 1 0.450989D+01 0.654166 1.506272 Vib (V=0) 2 0.217073D+01 0.336606 0.775064 Vib (V=0) 3 0.148847D+01 0.172741 0.397751 Vib (V=0) 4 0.138971D+01 0.142924 0.329095 Vib (V=0) 5 0.130981D+01 0.117207 0.269879 Vib (V=0) 6 0.130864D+01 0.116819 0.268986 Vib (V=0) 7 0.126320D+01 0.101472 0.233649 Vib (V=0) 8 0.116599D+01 0.066693 0.153566 Vib (V=0) 9 0.112864D+01 0.052554 0.121009 Vib (V=0) 10 0.112503D+01 0.051163 0.117807 Vib (V=0) 11 0.110053D+01 0.041603 0.095793 Vib (V=0) 12 0.108177D+01 0.034134 0.078596 Vib (V=0) 13 0.106256D+01 0.026354 0.060682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857391D+06 5.933179 13.661650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227032 -0.000130868 0.000032292 2 6 -0.000245378 -0.000054369 0.000077190 3 6 0.000062335 0.000162155 -0.000104473 4 6 0.000138176 -0.000128064 0.000047290 5 6 -0.000159043 -0.000081490 0.000076590 6 6 -0.000028329 0.000176972 -0.000095985 7 6 0.000062785 -0.000146553 0.000071467 8 6 -0.000123475 -0.000140043 0.000103985 9 1 -0.000044268 0.000006763 0.000004485 10 1 -0.000035844 -0.000015900 0.000015831 11 1 0.000031657 -0.000026475 0.000009172 12 1 0.000044173 -0.000007268 -0.000004156 13 1 0.000047242 0.000065466 -0.000048433 14 1 -0.000031749 0.000078098 -0.000040674 15 1 0.000047769 0.000067265 -0.000044950 16 1 -0.000031499 0.000079817 -0.000038412 17 16 0.000031337 0.000015564 -0.000014802 18 8 0.000004563 0.000043302 -0.000016660 19 8 0.000002516 0.000035628 -0.000029757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245378 RMS 0.000086012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247807 RMS 0.000046625 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00529 0.01155 0.01230 0.01310 Eigenvalues --- 0.01597 0.02132 0.02616 0.02739 0.02784 Eigenvalues --- 0.03019 0.03128 0.03164 0.03190 0.05140 Eigenvalues --- 0.05979 0.06199 0.06596 0.07698 0.07735 Eigenvalues --- 0.08942 0.09139 0.10738 0.10892 0.10959 Eigenvalues --- 0.10968 0.14914 0.15374 0.15460 0.16229 Eigenvalues --- 0.16730 0.21584 0.22410 0.24275 0.25027 Eigenvalues --- 0.25128 0.26288 0.26400 0.27461 0.28067 Eigenvalues --- 0.28304 0.28525 0.36952 0.39074 0.46340 Eigenvalues --- 0.46667 0.51548 0.52341 0.53816 0.54535 Eigenvalues --- 0.68753 Angle between quadratic step and forces= 41.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039707 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00025 0.00000 -0.00105 -0.00105 2.68187 R2 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R3 2.81671 -0.00009 0.00000 0.00003 0.00003 2.81674 R4 2.63216 0.00008 0.00000 0.00064 0.00064 2.63280 R5 2.81669 -0.00008 0.00000 0.00005 0.00005 2.81674 R6 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R7 2.05702 -0.00005 0.00000 -0.00019 -0.00019 2.05683 R8 2.63704 0.00005 0.00000 0.00062 0.00062 2.63767 R9 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65079 -0.00016 0.00000 -0.00075 -0.00075 2.65004 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05702 -0.00004 0.00000 -0.00019 -0.00019 2.05683 R13 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R14 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R15 3.36310 -0.00009 0.00000 -0.00031 -0.00031 3.36278 R16 2.09756 -0.00004 0.00000 -0.00009 -0.00009 2.09747 R17 2.09756 -0.00004 0.00000 -0.00009 -0.00009 2.09747 R18 3.36329 -0.00013 0.00000 -0.00050 -0.00050 3.36278 R19 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 R20 2.73340 -0.00002 0.00000 -0.00002 -0.00002 2.73338 A1 2.09653 0.00002 0.00000 0.00017 0.00017 2.09669 A2 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A3 2.17211 -0.00002 0.00000 -0.00014 -0.00014 2.17197 A4 2.09651 0.00002 0.00000 0.00018 0.00018 2.09669 A5 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A6 2.17212 -0.00002 0.00000 -0.00015 -0.00015 2.17197 A7 2.08421 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A8 2.10171 0.00002 0.00000 -0.00012 -0.00012 2.10158 A9 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A10 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A11 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A12 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A13 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A14 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A15 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A16 2.08420 -0.00003 0.00000 -0.00028 -0.00028 2.08392 A17 2.10171 0.00002 0.00000 -0.00013 -0.00013 2.10158 A18 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A19 1.94822 -0.00006 0.00000 -0.00090 -0.00090 1.94732 A20 1.94821 -0.00006 0.00000 -0.00089 -0.00089 1.94732 A21 1.83696 0.00004 0.00000 0.00012 0.00012 1.83707 A22 1.81603 0.00002 0.00000 0.00070 0.00070 1.81673 A23 1.95894 0.00003 0.00000 0.00046 0.00046 1.95940 A24 1.95893 0.00003 0.00000 0.00046 0.00046 1.95940 A25 1.94824 -0.00006 0.00000 -0.00092 -0.00092 1.94732 A26 1.94825 -0.00006 0.00000 -0.00093 -0.00093 1.94732 A27 1.83692 0.00004 0.00000 0.00016 0.00016 1.83707 A28 1.81608 0.00003 0.00000 0.00066 0.00066 1.81673 A29 1.95890 0.00003 0.00000 0.00050 0.00050 1.95940 A30 1.95890 0.00003 0.00000 0.00049 0.00049 1.95940 A31 1.72181 -0.00008 0.00000 -0.00023 -0.00023 1.72158 A32 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A33 1.90876 0.00001 0.00000 -0.00008 -0.00008 1.90867 A34 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A35 1.90874 0.00001 0.00000 -0.00007 -0.00007 1.90867 A36 2.07421 0.00002 0.00000 0.00042 0.00042 2.07463 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 2.12945 0.00002 0.00000 0.00013 0.00013 2.12959 D10 -2.12946 -0.00002 0.00000 -0.00012 -0.00012 -2.12959 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -1.01214 0.00002 0.00000 0.00014 0.00014 -1.01201 D13 1.01212 -0.00002 0.00000 -0.00012 -0.00012 1.01201 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.12937 -0.00002 0.00000 -0.00022 -0.00021 -2.12959 D20 2.12944 0.00002 0.00000 0.00014 0.00014 2.12959 D21 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D22 1.01222 -0.00002 0.00000 -0.00021 -0.00021 1.01201 D23 -1.01215 0.00002 0.00000 0.00015 0.00015 -1.01201 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 1.99212 -0.00002 0.00000 -0.00023 -0.00023 1.99189 D39 -1.99208 0.00002 0.00000 0.00018 0.00018 -1.99189 D40 -2.12248 0.00003 0.00000 0.00073 0.00073 -2.12175 D41 -0.13038 0.00001 0.00000 0.00053 0.00053 -0.12985 D42 2.16860 0.00005 0.00000 0.00094 0.00094 2.16954 D43 2.12252 -0.00003 0.00000 -0.00077 -0.00077 2.12175 D44 -2.16857 -0.00005 0.00000 -0.00097 -0.00097 -2.16954 D45 0.13042 -0.00001 0.00000 -0.00056 -0.00056 0.12985 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 -1.99215 0.00002 0.00000 0.00026 0.00026 -1.99189 D48 1.99209 -0.00002 0.00000 -0.00019 -0.00019 1.99189 D49 2.12245 -0.00003 0.00000 -0.00071 -0.00071 2.12175 D50 0.13033 -0.00001 0.00000 -0.00048 -0.00048 0.12985 D51 -2.16862 -0.00005 0.00000 -0.00093 -0.00093 -2.16954 D52 -2.12253 0.00003 0.00000 0.00079 0.00079 -2.12175 D53 2.16853 0.00005 0.00000 0.00101 0.00101 2.16954 D54 -0.13042 0.00001 0.00000 0.00057 0.00057 -0.12985 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-7.824573D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.11 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7797 -DE/DX = -0.0001 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,16) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7798 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.4465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1221 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1215 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4534 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4188 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4621 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.416 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4192 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1648 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.6246 -DE/DX = -0.0001 ! ! A20 A(1,7,15) 111.6242 -DE/DX = -0.0001 ! ! A21 A(1,7,17) 105.2499 -DE/DX = 0.0 ! ! A22 A(13,7,15) 104.0511 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2387 -DE/DX = 0.0 ! ! A24 A(15,7,17) 112.2385 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.626 -DE/DX = -0.0001 ! ! A26 A(2,8,16) 111.6267 -DE/DX = -0.0001 ! ! A27 A(2,8,17) 105.2475 -DE/DX = 0.0 ! ! A28 A(14,8,16) 104.0537 -DE/DX = 0.0 ! ! A29 A(14,8,17) 112.2364 -DE/DX = 0.0 ! ! A30 A(16,8,17) 112.2368 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.6525 -DE/DX = -0.0001 ! ! A32 A(7,17,18) 109.364 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.3637 -DE/DX = 0.0 ! ! A34 A(8,17,18) 109.3623 -DE/DX = 0.0 ! ! A35 A(8,17,19) 109.3627 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0004 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0004 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0086 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -122.0093 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0006 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9916 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 57.9904 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) -180.0009 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 180.0002 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0004 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.004 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 122.0082 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 0.0016 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9957 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -57.992 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 180.0014 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -180.0001 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0001 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 0.0014 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 114.1401 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -114.1376 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -121.6092 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) -7.4705 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 124.2518 -DE/DX = 0.0001 ! ! D43 D(15,7,17,8) 121.6113 -DE/DX = 0.0 ! ! D44 D(15,7,17,18) -124.25 -DE/DX = -0.0001 ! ! D45 D(15,7,17,19) 7.4723 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -0.0017 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -114.1418 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) 114.1381 -DE/DX = 0.0 ! ! D49 D(14,8,17,7) 121.6076 -DE/DX = 0.0 ! ! D50 D(14,8,17,18) 7.4676 -DE/DX = 0.0 ! ! D51 D(14,8,17,19) -124.2525 -DE/DX = -0.0001 ! ! D52 D(16,8,17,7) -121.6122 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) 124.2477 -DE/DX = 0.0001 ! ! 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AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:02:45 2018.