Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9768. 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 18-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6. 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 -4.40453 -0.40097 0. C -2.95875 -0.40097 0. C -2.26006 0.78947 0. C -2.98656 1.99196 0.00013 C -4.37652 1.99196 0.00025 C -5.10307 0.7895 0.00025 H -1.16127 0.80601 -0.00015 H -2.44059 2.9472 0.00015 H -4.92252 2.94717 0.00049 H -6.20183 0.8062 0.00045 S -3.68191 -2.60617 -0.00032 O -3.68214 -3.57011 -1.36403 O -3.68228 -3.57057 1.36307 C -4.83153 -1.79469 -0.00023 H -5.41108 -2.00882 0.87337 H -5.41101 -2.00857 -0.87393 C -2.53177 -1.79453 -0.00014 H -1.95214 -2.00826 -0.87378 H -1.95227 -2.00849 0.87352 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(1,14) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,17) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,8) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.0989 estimate D2E/DX2 ! ! R13 R(11,12) 1.67 estimate D2E/DX2 ! ! R14 R(11,13) 1.67 estimate D2E/DX2 ! ! R15 R(11,14) 1.4072 estimate D2E/DX2 ! ! R16 R(11,17) 1.4077 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,14) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,14) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,17) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,17) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,10) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.2702 estimate D2E/DX2 ! ! A19 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A20 A(12,11,14) 109.4392 estimate D2E/DX2 ! ! A21 A(12,11,17) 109.4525 estimate D2E/DX2 ! ! A22 A(13,11,14) 109.4378 estimate D2E/DX2 ! ! A23 A(13,11,17) 109.4538 estimate D2E/DX2 ! ! A24 A(14,11,17) 109.5728 estimate D2E/DX2 ! ! A25 A(1,14,11) 108.183 estimate D2E/DX2 ! ! A26 A(1,14,15) 110.4798 estimate D2E/DX2 ! ! A27 A(1,14,16) 110.4813 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.0956 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.0941 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(2,17,11) 108.1756 estimate D2E/DX2 ! ! A32 A(2,17,18) 110.4726 estimate D2E/DX2 ! ! A33 A(2,17,19) 110.4737 estimate D2E/DX2 ! ! A34 A(11,17,18) 109.1068 estimate D2E/DX2 ! ! A35 A(11,17,19) 109.1057 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(6,1,2,17) 179.9938 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(14,1,2,17) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9879 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(14,1,6,10) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,14,11) 0.0018 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 119.3585 estimate D2E/DX2 ! ! D11 D(2,1,14,16) -119.3539 estimate D2E/DX2 ! ! D12 D(6,1,14,11) -179.9951 estimate D2E/DX2 ! ! D13 D(6,1,14,15) -60.6384 estimate D2E/DX2 ! ! D14 D(6,1,14,16) 60.6492 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.991 estimate D2E/DX2 ! ! D17 D(17,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(17,2,3,7) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,17,11) 0.0041 estimate D2E/DX2 ! ! D20 D(1,2,17,18) 119.3656 estimate D2E/DX2 ! ! D21 D(1,2,17,19) -119.3567 estimate D2E/DX2 ! ! D22 D(3,2,17,11) -179.989 estimate D2E/DX2 ! ! D23 D(3,2,17,18) -60.6276 estimate D2E/DX2 ! ! D24 D(3,2,17,19) 60.6502 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.9989 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9918 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9934 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0022 estimate D2E/DX2 ! ! D37 D(12,11,14,1) -120.0188 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 119.7546 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 0.2087 estimate D2E/DX2 ! ! D40 D(13,11,14,1) 120.0212 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -0.2054 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -119.7513 estimate D2E/DX2 ! ! D43 D(17,11,14,1) 0.0008 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -120.2258 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 120.2283 estimate D2E/DX2 ! ! D46 D(12,11,17,2) 120.0084 estimate D2E/DX2 ! ! D47 D(12,11,17,18) -0.2115 estimate D2E/DX2 ! ! D48 D(12,11,17,19) -119.771 estimate D2E/DX2 ! ! D49 D(13,11,17,2) -120.0137 estimate D2E/DX2 ! ! D50 D(13,11,17,18) 119.7663 estimate D2E/DX2 ! ! D51 D(13,11,17,19) 0.2069 estimate D2E/DX2 ! ! D52 D(14,11,17,2) -0.003 estimate D2E/DX2 ! ! D53 D(14,11,17,18) -120.223 estimate D2E/DX2 ! ! D54 D(14,11,17,19) 120.2176 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 -4.404529 -0.400966 0.000000 2 6 0 -2.958750 -0.400966 0.000000 3 6 0 -2.260062 0.789474 0.000000 4 6 0 -2.986557 1.991962 0.000130 5 6 0 -4.376520 1.991961 0.000247 6 6 0 -5.103070 0.789496 0.000252 7 1 0 -1.161275 0.806007 -0.000147 8 1 0 -2.440590 2.947204 0.000150 9 1 0 -4.922525 2.947170 0.000485 10 1 0 -6.201832 0.806198 0.000454 11 16 0 -3.681908 -2.606165 -0.000322 12 8 0 -3.682137 -3.570113 -1.364032 13 8 0 -3.682285 -3.570568 1.363066 14 6 0 -4.831533 -1.794685 -0.000230 15 1 0 -5.411076 -2.008815 0.873371 16 1 0 -5.411012 -2.008574 -0.873932 17 6 0 -2.531773 -1.794525 -0.000143 18 1 0 -1.952138 -2.008255 -0.873781 19 1 0 -1.952266 -2.008492 0.873522 --------------------------------------------------------------------- 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 H 3.460561 2.165110 1.098911 2.176728 3.426994 8 H 3.881662 3.388028 2.165269 1.100258 2.158776 9 H 3.387969 3.881550 3.427005 2.158795 1.100248 10 H 2.165073 3.460466 3.941806 3.426956 2.176648 11 S 2.320578 2.320746 3.681306 4.650407 4.650296 12 O 3.525042 3.525246 4.784232 5.769007 5.768889 13 O 3.525048 3.525312 4.784415 5.769174 5.768965 14 C 1.457664 2.334474 3.645592 4.212200 3.813886 15 H 2.088323 3.059715 4.303730 4.758893 4.223608 16 H 2.088341 3.059698 4.303640 4.758808 4.223582 17 C 2.334357 1.457503 2.598245 3.813701 4.211955 18 H 3.059590 2.088094 2.947134 4.223207 4.758495 19 H 3.059538 2.088107 2.947269 4.223293 4.758491 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.427025 2.494268 0.000000 9 H 2.165214 4.328000 2.481935 0.000000 10 H 1.098889 5.040557 4.327915 2.494070 0.000000 11 S 3.681062 4.242229 5.690411 5.690225 4.241962 12 O 4.783984 5.231190 6.773318 6.773141 5.230944 13 O 4.783936 5.231467 6.773529 6.773162 5.230765 14 C 2.598408 4.498266 5.310567 4.742728 2.939781 15 H 2.947499 5.171757 5.843666 5.055927 3.051488 16 H 2.947579 5.171618 5.843557 5.055949 3.051703 17 C 3.645371 2.939563 4.742606 5.310308 4.498121 18 H 4.303454 3.051028 5.055582 5.843267 5.171588 19 H 4.303359 3.051290 5.055706 5.843220 5.171415 11 12 13 14 15 11 S 0.000000 12 O 1.670000 0.000000 13 O 1.670000 2.727099 0.000000 14 C 1.407174 2.516587 2.516567 0.000000 15 H 2.027360 3.229993 2.380671 1.070000 0.000000 16 H 2.027341 2.380674 3.229936 1.070000 1.747303 17 C 1.407683 2.517189 2.517209 2.299760 3.016510 18 H 2.027937 2.381730 3.230745 3.016557 3.875150 19 H 2.027924 3.230752 2.381743 3.016510 3.458810 16 17 18 19 16 H 0.000000 17 C 3.016512 0.000000 18 H 3.458874 1.070000 0.000000 19 H 3.875115 1.070000 1.747303 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 0.648036 -0.722855 -0.000128 2 6 0 0.648240 0.722924 -0.000128 3 6 0 1.838779 1.421444 -0.000128 4 6 0 3.041164 0.694779 -0.000258 5 6 0 3.040966 -0.695184 -0.000375 6 6 0 1.838399 -1.421564 -0.000380 7 1 0 1.855467 2.520228 0.000019 8 1 0 3.996483 1.240611 -0.000278 9 1 0 3.996098 -1.241324 -0.000613 10 1 0 1.854945 -2.520329 -0.000582 11 16 0 -1.557061 0.000078 0.000194 12 8 0 -2.521009 -0.000015 1.363905 13 8 0 -2.521464 -0.000162 -1.363194 14 6 0 -0.745744 -1.149662 0.000102 15 1 0 -0.959956 -1.729175 -0.873498 16 1 0 -0.959715 -1.729111 0.873805 17 6 0 -0.745259 1.150098 0.000015 18 1 0 -0.958906 1.729763 0.873654 19 1 0 -0.959144 1.729635 -0.873649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5932553 0.7093999 0.6461189 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.224609698759 -1.365997954831 -0.000240986896 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 1.224996015190 1.366128376534 -0.000240986896 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 3.474788261836 2.686139246576 -0.000240986896 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 5.746967115586 1.312941365034 -0.000486651293 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 5.746593823630 -1.313708013285 -0.000707749250 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 3.474070175654 -2.686367219199 -0.000717197881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.506324702819 4.762541316527 0.000036802846 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.552258752170 2.344414218822 -0.000524445816 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.551531321100 -2.345763154830 -0.001157504070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.505338788749 -4.762730926488 -0.001098922560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 -2.942419351625 0.000147055094 0.000367504919 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 -4.764015835845 -0.000027498998 2.577406307542 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 -4.764876059813 -0.000307000143 -2.576062994861 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -1.409251587845 -2.172546158567 0.000193650115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -1.814053628580 -3.267666899401 -1.650672195615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.813598225280 -3.267546021320 1.651251265253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -1.408334728984 2.173370326601 0.000029243941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.812070463258 3.268777849240 1.650965935504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.812519099416 3.268536915900 -1.650957525364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5970733235 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) = 0.176977721562 A.U. after 20 cycles NFock= 19 Conv=0.80D-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 -- -1.33873 -1.14269 -1.08412 -1.00182 -0.98988 Alpha occ. eigenvalues -- -0.88509 -0.88503 -0.82064 -0.81336 -0.74537 Alpha occ. eigenvalues -- -0.68844 -0.68104 -0.64500 -0.62196 -0.61109 Alpha occ. eigenvalues -- -0.58909 -0.57236 -0.56904 -0.52724 -0.50883 Alpha occ. eigenvalues -- -0.49959 -0.48877 -0.45726 -0.41024 -0.39615 Alpha occ. eigenvalues -- -0.36156 -0.36131 -0.34827 -0.34339 Alpha virt. eigenvalues -- -0.04512 -0.03906 0.04063 0.04324 0.06006 Alpha virt. eigenvalues -- 0.06454 0.09618 0.10858 0.11931 0.12097 Alpha virt. eigenvalues -- 0.12753 0.12880 0.13181 0.13709 0.14471 Alpha virt. eigenvalues -- 0.15341 0.15686 0.16361 0.16956 0.17678 Alpha virt. eigenvalues -- 0.17804 0.17926 0.18260 0.32696 0.32939 Alpha virt. eigenvalues -- 0.33689 0.34539 0.34588 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33873 -1.14269 -1.08412 -1.00182 -0.98988 1 1 C 1S 0.26524 0.30130 -0.24067 -0.33083 -0.14371 2 1PX -0.13256 0.17038 0.06488 0.03400 -0.17288 3 1PY 0.06780 0.05121 0.15504 -0.07720 0.10347 4 1PZ 0.00002 -0.00003 -0.00001 0.00000 0.00004 5 2 C 1S 0.26518 0.30149 0.24098 -0.32958 0.14559 6 1PX -0.13253 0.17024 -0.06532 0.03489 0.17286 7 1PY -0.06780 -0.05112 0.15496 0.07804 0.10302 8 1PZ 0.00002 -0.00001 0.00001 0.00000 0.00000 9 3 C 1S 0.04749 0.36510 0.18395 0.01191 0.45109 10 1PX -0.04391 0.01137 -0.06968 0.19837 0.03747 11 1PY -0.02710 -0.14325 -0.00617 -0.00604 -0.02036 12 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 13 4 C 1S 0.01144 0.37964 0.05000 0.37433 0.24635 14 1PX -0.01566 -0.12201 -0.03406 0.04079 -0.10094 15 1PY -0.00474 -0.07299 0.03847 -0.09631 0.17844 16 1PZ 0.00000 0.00000 0.00001 -0.00001 0.00002 17 5 C 1S 0.01144 0.37964 -0.05086 0.37293 -0.24837 18 1PX -0.01566 -0.12198 0.03419 0.04143 0.10067 19 1PY 0.00474 0.07302 0.03829 0.09731 0.17789 20 1PZ 0.00000 0.00001 0.00000 0.00000 0.00002 21 6 C 1S 0.04751 0.36504 -0.18443 0.00912 -0.45099 22 1PX -0.04393 0.01146 0.06940 0.19835 -0.03860 23 1PY 0.02711 0.14325 -0.00635 0.00586 -0.02033 24 1PZ 0.00001 0.00002 -0.00001 -0.00002 0.00000 25 7 H 1S 0.01294 0.09978 0.07994 0.00523 0.19019 26 8 H 1S -0.00016 0.10736 0.01812 0.16114 0.10980 27 9 H 1S -0.00016 0.10737 -0.01841 0.16054 -0.11071 28 10 H 1S 0.01295 0.09976 -0.08008 0.00406 -0.19018 29 11 S 1S 0.51324 -0.17618 -0.00004 0.31742 -0.00097 30 1PX 0.19476 0.01203 0.00015 -0.13117 0.00033 31 1PY -0.00019 0.00022 0.31802 -0.00032 -0.17952 32 1PZ -0.00003 0.00000 -0.00001 0.00002 0.00001 33 1D 0 -0.03373 0.00427 -0.00001 0.01061 -0.00003 34 1D+1 -0.00001 0.00000 0.00000 0.00001 0.00000 35 1D-1 0.00000 0.00000 -0.00001 0.00000 0.00001 36 1D+2 -0.00833 0.01107 0.00003 -0.01934 0.00004 37 1D-2 -0.00004 0.00004 0.06586 -0.00005 -0.03531 38 12 O 1S 0.05197 -0.05064 -0.00009 0.19603 -0.00057 39 1PX 0.06195 -0.02918 -0.00003 0.06804 -0.00020 40 1PY -0.00002 0.00003 0.04348 -0.00005 -0.02853 41 1PZ -0.05911 0.04003 0.00005 -0.11220 0.00032 42 13 O 1S 0.05197 -0.05064 -0.00010 0.19603 -0.00057 43 1PX 0.06197 -0.02920 -0.00003 0.06808 -0.00020 44 1PY -0.00002 0.00002 0.04348 -0.00003 -0.02853 45 1PZ 0.05909 -0.04002 -0.00006 0.11218 -0.00032 46 14 C 1S 0.41529 -0.06171 -0.46929 0.00059 0.19665 47 1PX -0.01517 0.10687 -0.00632 -0.22807 -0.09627 48 1PY 0.17613 -0.02515 0.03363 0.01939 0.00033 49 1PZ 0.00000 -0.00002 0.00000 0.00004 0.00002 50 15 H 1S 0.13638 -0.02554 -0.20827 0.01740 0.08985 51 16 H 1S 0.13638 -0.02554 -0.20827 0.01741 0.08986 52 17 C 1S 0.41490 -0.06110 0.46969 0.00011 -0.19678 53 1PX -0.01512 0.10683 0.00658 -0.22740 0.09759 54 1PY -0.17608 0.02513 0.03348 -0.01921 0.00053 55 1PZ 0.00001 -0.00001 0.00000 0.00003 0.00000 56 18 H 1S 0.13623 -0.02527 0.20840 0.01717 -0.08998 57 19 H 1S 0.13623 -0.02528 0.20839 0.01717 -0.08998 6 7 8 9 10 O O O O O Eigenvalues -- -0.88509 -0.88503 -0.82064 -0.81336 -0.74537 1 1 C 1S 0.00035 0.06958 -0.17794 0.28078 0.08507 2 1PX 0.00108 0.21022 0.03395 0.03866 -0.12542 3 1PY -0.00022 -0.04246 -0.30947 -0.17552 -0.12168 4 1PZ 0.05374 -0.00031 -0.00001 -0.00002 0.00002 5 2 C 1S 0.00035 0.06973 -0.17689 -0.28152 0.08500 6 1PX 0.00107 0.21015 0.03412 -0.03856 -0.12547 7 1PY 0.00022 0.04250 0.31012 -0.17433 0.12166 8 1PZ 0.05372 -0.00029 0.00001 -0.00001 0.00001 9 3 C 1S 0.00111 0.21912 0.26296 -0.01731 -0.09050 10 1PX -0.00056 -0.10864 0.02343 0.34061 -0.08237 11 1PY 0.00006 0.01246 0.17557 0.00936 0.02886 12 1PZ 0.01438 -0.00006 0.00001 -0.00002 0.00000 13 4 C 1S -0.00122 -0.23767 -0.05952 0.29891 0.06778 14 1PX -0.00080 -0.15828 -0.08271 0.02645 0.15488 15 1PY 0.00069 0.13665 0.16403 0.20493 -0.08958 16 1PZ 0.00408 0.00000 0.00002 0.00002 -0.00002 17 5 C 1S -0.00120 -0.23757 -0.05842 -0.29914 0.06767 18 1PX -0.00081 -0.15832 -0.08267 -0.02675 0.15487 19 1PY -0.00070 -0.13667 -0.16477 0.20426 0.08961 20 1PZ 0.00408 -0.00002 -0.00001 0.00004 0.00000 21 6 C 1S 0.00112 0.21915 0.26293 0.01839 -0.09042 22 1PX -0.00054 -0.10853 0.02466 -0.34048 -0.08251 23 1PY -0.00006 -0.01243 -0.17562 0.00872 -0.02885 24 1PZ 0.01438 -0.00006 -0.00002 0.00004 0.00001 25 7 H 1S 0.00052 0.10206 0.21847 0.00201 -0.02264 26 8 H 1S -0.00074 -0.14388 -0.01949 0.20461 0.08591 27 9 H 1S -0.00073 -0.14382 -0.01873 -0.20469 0.08581 28 10 H 1S 0.00052 0.10207 0.21850 -0.00113 -0.02261 29 11 S 1S 0.00099 0.19317 -0.05271 0.00006 -0.25909 30 1PX -0.00123 -0.25426 0.07212 0.00014 -0.14790 31 1PY 0.00002 0.00001 -0.00039 0.18797 -0.00009 32 1PZ 0.40764 -0.00204 -0.00001 0.00000 0.00002 33 1D 0 0.00022 0.04087 -0.02212 -0.00004 0.02831 34 1D+1 -0.04833 0.00026 0.00000 0.00000 0.00001 35 1D-1 -0.00003 0.00000 0.00000 -0.00001 0.00000 36 1D+2 0.00005 0.01150 -0.04659 -0.00007 0.01174 37 1D-2 0.00000 0.00002 -0.00005 0.02550 0.00001 38 12 O 1S 0.57881 0.39594 -0.23219 -0.00032 0.36606 39 1PX 0.13793 0.06431 -0.02024 -0.00001 -0.03876 40 1PY 0.00000 0.00001 -0.00010 0.04225 -0.00004 41 1PZ -0.12471 -0.13648 0.04919 0.00005 0.03149 42 13 O 1S -0.57473 0.40182 -0.23221 -0.00036 0.36606 43 1PX -0.13730 0.06576 -0.02026 -0.00002 -0.03877 44 1PY -0.00002 0.00003 -0.00011 0.04225 -0.00004 45 1PZ -0.12326 0.13773 -0.04918 -0.00006 -0.03148 46 14 C 1S -0.00062 -0.12183 0.18934 -0.08186 0.14175 47 1PX -0.00040 -0.08299 -0.07473 0.25532 0.20511 48 1PY -0.00005 -0.01121 -0.19601 -0.00809 -0.33382 49 1PZ 0.18041 -0.00091 0.00001 -0.00005 -0.00003 50 15 H 1S -0.08127 -0.03153 0.14770 -0.05782 0.15318 51 16 H 1S 0.08094 -0.03236 0.14769 -0.05783 0.15317 52 17 C 1S -0.00063 -0.12168 0.18909 0.08255 0.14175 53 1PX -0.00040 -0.08279 -0.07373 -0.25572 0.20523 54 1PY 0.00006 0.01127 0.19610 -0.00747 0.33361 55 1PZ 0.18019 -0.00090 0.00001 0.00002 -0.00004 56 18 H 1S 0.08083 -0.03232 0.14755 0.05831 0.15314 57 19 H 1S -0.08117 -0.03150 0.14753 0.05833 0.15314 11 12 13 14 15 O O O O O Eigenvalues -- -0.68844 -0.68104 -0.64500 -0.62196 -0.61109 1 1 C 1S -0.01302 0.00003 -0.15353 0.00001 0.09305 2 1PX 0.21994 0.00000 0.24404 0.00004 0.20350 3 1PY 0.01316 -0.00002 0.05117 -0.00006 -0.15533 4 1PZ 0.00000 0.22674 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0.68402 52 17 C 1S 0.00000 1.10237 53 1PX 0.00000 0.00000 1.20350 54 1PY 0.00000 0.00000 0.00000 1.37074 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32544 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.68416 57 19 H 1S 0.00000 0.68416 Gross orbital populations: 1 1 1 C 1S 1.07056 2 1PX 0.88074 3 1PY 0.94857 4 1PZ 1.04283 5 2 C 1S 1.07056 6 1PX 0.88088 7 1PY 0.94855 8 1PZ 1.04276 9 3 C 1S 1.10627 10 1PX 0.96403 11 1PY 1.08079 12 1PZ 0.99553 13 4 C 1S 1.10841 14 1PX 1.04253 15 1PY 0.99484 16 1PZ 0.97938 17 5 C 1S 1.10841 18 1PX 1.04250 19 1PY 0.99487 20 1PZ 0.97942 21 6 C 1S 1.10626 22 1PX 0.96404 23 1PY 1.08081 24 1PZ 0.99551 25 7 H 1S 0.82724 26 8 H 1S 0.83603 27 9 H 1S 0.83603 28 10 H 1S 0.82725 29 11 S 1S 1.11364 30 1PX 0.63945 31 1PY 0.61314 32 1PZ 0.65818 33 1D 0 0.07142 34 1D+1 0.06741 35 1D-1 0.03088 36 1D+2 0.03128 37 1D-2 0.07966 38 12 O 1S 1.94679 39 1PX 1.72637 40 1PY 1.92184 41 1PZ 1.50431 42 13 O 1S 1.94679 43 1PX 1.72619 44 1PY 1.92184 45 1PZ 1.50449 46 14 C 1S 1.10235 47 1PX 1.20355 48 1PY 1.37090 49 1PZ 1.32554 50 15 H 1S 0.68402 51 16 H 1S 0.68402 52 17 C 1S 1.10237 53 1PX 1.20350 54 1PY 1.37074 55 1PZ 1.32544 56 18 H 1S 0.68416 57 19 H 1S 0.68416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.942701 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942742 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125166 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146612 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827243 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836032 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827246 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.305055 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.099304 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 7.099305 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 5.002338 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.684016 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.684016 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 5.002044 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.684160 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.684162 Mulliken charges: 1 1 C 0.057299 2 C 0.057258 3 C -0.146623 4 C -0.125166 5 C -0.125204 6 C -0.146612 7 H 0.172757 8 H 0.163969 9 H 0.163968 10 H 0.172754 11 S 2.694945 12 O -1.099304 13 O -1.099305 14 C -1.002338 15 H 0.315984 16 H 0.315984 17 C -1.002044 18 H 0.315840 19 H 0.315838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057299 2 C 0.057258 3 C 0.026134 4 C 0.038802 5 C 0.038764 6 C 0.026143 11 S 2.694945 12 O -1.099304 13 O -1.099305 14 C -0.370370 17 C -0.370366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.6544 Y= 0.0003 Z= -0.0018 Tot= 11.6544 N-N= 3.465970733235D+02 E-N=-6.196205905769D+02 KE=-3.444488167889D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.338732 -1.216281 2 O -1.142692 -1.086274 3 O -1.084123 -1.038376 4 O -1.001822 -0.921072 5 O -0.989881 -0.944136 6 O -0.885094 -0.777828 7 O -0.885029 -0.800399 8 O -0.820642 -0.763035 9 O -0.813361 -0.735975 10 O -0.745370 -0.657004 11 O -0.688445 -0.623743 12 O -0.681035 -0.608576 13 O -0.644996 -0.577456 14 O -0.621958 -0.552491 15 O -0.611086 -0.520749 16 O -0.589086 -0.529125 17 O -0.572355 -0.492190 18 O -0.569042 -0.450018 19 O -0.527236 -0.475049 20 O -0.508826 -0.452640 21 O -0.499590 -0.397973 22 O -0.488770 -0.436134 23 O -0.457263 -0.367638 24 O -0.410241 -0.398533 25 O -0.396150 -0.385178 26 O -0.361563 -0.263303 27 O -0.361311 -0.261189 28 O -0.348265 -0.246390 29 O -0.343394 -0.243689 30 V -0.045123 -0.288447 31 V -0.039060 -0.284535 32 V 0.040631 -0.214834 33 V 0.043237 -0.242482 34 V 0.060062 -0.222998 35 V 0.064539 -0.178122 36 V 0.096176 -0.222544 37 V 0.108581 -0.243714 38 V 0.119311 -0.190695 39 V 0.120970 -0.153136 40 V 0.127532 -0.201578 41 V 0.128797 -0.278804 42 V 0.131812 -0.157928 43 V 0.137090 -0.198096 44 V 0.144708 -0.123204 45 V 0.153411 -0.242978 46 V 0.156859 -0.125152 47 V 0.163611 -0.265580 48 V 0.169562 -0.244562 49 V 0.176778 -0.222536 50 V 0.178038 -0.237033 51 V 0.179260 -0.231628 52 V 0.182603 -0.203180 53 V 0.326959 -0.118028 54 V 0.329386 -0.128829 55 V 0.336890 -0.093716 56 V 0.345393 -0.106279 57 V 0.345880 -0.096548 Total kinetic energy from orbitals=-3.444488167889D+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 0.015928402 0.064664209 0.000016754 2 6 -0.015937925 0.064747462 -0.000002450 3 6 0.008816562 -0.004255570 -0.000002705 4 6 0.000595247 0.007719609 -0.000001486 5 6 -0.000596814 0.007715890 0.000016653 6 6 -0.008849034 -0.004220017 -0.000005370 7 1 -0.004028725 -0.000341935 0.000004298 8 1 -0.001739483 -0.003519349 -0.000000827 9 1 0.001742161 -0.003511448 -0.000005900 10 1 0.004012046 -0.000347650 -0.000004637 11 16 0.000541588 -0.555497334 -0.000092637 12 8 0.000046602 0.067965616 0.084286217 13 8 0.000058040 0.067993951 -0.084263316 14 6 -0.227303857 0.151603250 0.000020351 15 1 -0.046366316 -0.002929056 0.035085083 16 1 -0.046365145 -0.002915663 -0.035089757 17 6 0.226825927 0.151021407 0.000033867 18 1 0.046312230 -0.002943238 -0.035043416 19 1 0.046308496 -0.002950133 0.035049279 ------------------------------------------------------------------- Cartesian Forces: Max 0.555497334 RMS 0.094007395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328883216 RMS 0.051464779 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 --- 0.02181 0.02188 0.02226 0.02240 0.04601 Eigenvalues --- 0.05771 0.06612 0.07891 0.07979 0.08562 Eigenvalues --- 0.10008 0.10120 0.10127 0.11491 0.11786 Eigenvalues --- 0.14730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17484 0.22000 0.22588 0.23531 0.24017 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34791 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 1.06714 Eigenvalues --- 1.12440 RFO step: Lambda=-2.58448781D-01 EMin= 1.64653704D-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)= 0.04020583 RMS(Int)= 0.00034865 Iteration 2 RMS(Cart)= 0.00047485 RMS(Int)= 0.00017787 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00017787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05787 0.00000 0.01916 0.01857 2.75070 R2 2.60834 0.00377 0.00000 0.00144 0.00141 2.60975 R3 2.75459 0.08068 0.00000 0.06721 0.06705 2.82163 R4 2.60845 0.00373 0.00000 0.00141 0.00137 2.60982 R5 2.75428 0.08084 0.00000 0.06728 0.06712 2.82140 R6 2.65490 0.00192 0.00000 0.00332 0.00336 2.65825 R7 2.07664 -0.00403 0.00000 -0.00404 -0.00404 2.07260 R8 2.62665 -0.00439 0.00000 -0.00042 -0.00035 2.62630 R9 2.07919 -0.00392 0.00000 -0.00394 -0.00394 2.07525 R10 2.65491 0.00191 0.00000 0.00332 0.00335 2.65827 R11 2.07917 -0.00391 0.00000 -0.00393 -0.00393 2.07524 R12 2.07660 -0.00402 0.00000 -0.00402 -0.00402 2.07257 R13 3.15584 -0.10806 0.00000 -0.09844 -0.09844 3.05740 R14 3.15584 -0.10806 0.00000 -0.09844 -0.09844 3.05740 R15 2.65917 0.32888 0.00000 0.14802 0.14844 2.80761 R16 2.66013 0.32808 0.00000 0.14798 0.14840 2.80853 R17 2.02201 0.05434 0.00000 0.05149 0.05149 2.07350 R18 2.02201 0.05435 0.00000 0.05149 0.05149 2.07350 R19 2.02201 0.05429 0.00000 0.05144 0.05144 2.07344 R20 2.02201 0.05429 0.00000 0.05144 0.05144 2.07344 A1 2.10144 -0.01250 0.00000 -0.00394 -0.00379 2.09765 A2 1.86809 0.06018 0.00000 0.02554 0.02491 1.89300 A3 2.31365 -0.04768 0.00000 -0.02161 -0.02111 2.29254 A4 2.10154 -0.01255 0.00000 -0.00397 -0.00383 2.09771 A5 1.86811 0.06025 0.00000 0.02555 0.02492 1.89302 A6 2.31354 -0.04770 0.00000 -0.02158 -0.02109 2.29245 A7 2.06738 0.01084 0.00000 0.00401 0.00389 2.07127 A8 2.11658 -0.00571 0.00000 -0.00242 -0.00236 2.11422 A9 2.09922 -0.00513 0.00000 -0.00159 -0.00153 2.09770 A10 2.11427 0.00171 0.00000 -0.00004 -0.00006 2.11421 A11 2.07888 -0.00110 0.00000 -0.00033 -0.00032 2.07856 A12 2.09003 -0.00061 0.00000 0.00037 0.00038 2.09041 A13 2.11431 0.00169 0.00000 -0.00005 -0.00008 2.11424 A14 2.09008 -0.00061 0.00000 0.00037 0.00038 2.09046 A15 2.07880 -0.00108 0.00000 -0.00031 -0.00030 2.07849 A16 2.06743 0.01081 0.00000 0.00399 0.00387 2.07130 A17 2.11664 -0.00570 0.00000 -0.00242 -0.00236 2.11428 A18 2.09911 -0.00511 0.00000 -0.00157 -0.00151 2.09760 A19 1.91063 -0.00598 0.00000 0.00597 0.00600 1.91663 A20 1.91007 0.02018 0.00000 0.00649 0.00623 1.91630 A21 1.91031 0.02012 0.00000 0.00641 0.00615 1.91645 A22 1.91005 0.02019 0.00000 0.00650 0.00623 1.91628 A23 1.91033 0.02012 0.00000 0.00641 0.00615 1.91648 A24 1.91241 -0.07460 0.00000 -0.03176 -0.03101 1.88140 A25 1.88815 -0.02296 0.00000 -0.00965 -0.00939 1.87876 A26 1.92824 0.00103 0.00000 -0.00660 -0.00663 1.92160 A27 1.92826 0.00103 0.00000 -0.00660 -0.00664 1.92163 A28 1.90408 0.01776 0.00000 0.02218 0.02205 1.92613 A29 1.90405 0.01776 0.00000 0.02218 0.02206 1.92611 A30 1.91063 -0.01407 0.00000 -0.02043 -0.02074 1.88989 A31 1.88802 -0.02287 0.00000 -0.00968 -0.00942 1.87860 A32 1.92811 0.00104 0.00000 -0.00654 -0.00658 1.92153 A33 1.92813 0.00103 0.00000 -0.00655 -0.00658 1.92155 A34 1.90427 0.01769 0.00000 0.02212 0.02200 1.92627 A35 1.90425 0.01769 0.00000 0.02212 0.02200 1.92625 A36 1.91063 -0.01405 0.00000 -0.02041 -0.02072 1.88991 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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.08320 0.00816 0.00000 0.01722 0.01719 2.10039 D11 -2.08312 -0.00816 0.00000 -0.01722 -0.01719 -2.10031 D12 -3.14151 -0.00001 0.00000 0.00000 0.00000 -3.14151 D13 -1.05834 0.00815 0.00000 0.01722 0.01719 -1.04115 D14 1.05853 -0.00816 0.00000 -0.01723 -0.01720 1.04133 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 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.08332 0.00814 0.00000 0.01717 0.01714 2.10047 D21 -2.08317 -0.00814 0.00000 -0.01717 -0.01714 -2.10031 D22 -3.14140 -0.00001 0.00000 -0.00001 -0.00001 -3.14141 D23 -1.05815 0.00814 0.00000 0.01717 0.01714 -1.04101 D24 1.05855 -0.00814 0.00000 -0.01718 -0.01715 1.04140 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 -2.09472 0.00867 0.00000 0.00762 0.00757 -2.08716 D38 2.09011 0.01068 0.00000 0.00840 0.00842 2.09853 D39 0.00364 0.00665 0.00000 0.00684 0.00672 0.01036 D40 2.09477 -0.00867 0.00000 -0.00762 -0.00757 2.08720 D41 -0.00358 -0.00666 0.00000 -0.00684 -0.00672 -0.01030 D42 -2.09005 -0.01068 0.00000 -0.00841 -0.00842 -2.09847 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -2.09834 0.00201 0.00000 0.00078 0.00085 -2.09749 D45 2.09838 -0.00202 0.00000 -0.00078 -0.00085 2.09753 D46 2.09454 -0.00864 0.00000 -0.00758 -0.00752 2.08702 D47 -0.00369 -0.00665 0.00000 -0.00681 -0.00669 -0.01038 D48 -2.09040 -0.01064 0.00000 -0.00834 -0.00836 -2.09875 D49 -2.09463 0.00864 0.00000 0.00758 0.00752 -2.08711 D50 2.09032 0.01064 0.00000 0.00834 0.00835 2.09867 D51 0.00361 0.00664 0.00000 0.00681 0.00669 0.01030 D52 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D53 -2.09829 0.00200 0.00000 0.00077 0.00083 -2.09745 D54 2.09819 -0.00200 0.00000 -0.00077 -0.00083 2.09736 Item Value Threshold Converged? Maximum Force 0.328883 0.000450 NO RMS Force 0.051465 0.000300 NO Maximum Displacement 0.159415 0.001800 NO RMS Displacement 0.040140 0.001200 NO Predicted change in Energy=-1.202002D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.409437 -0.389845 0.000001 2 6 0 -2.953830 -0.389855 0.000001 3 6 0 -2.259329 0.803873 0.000002 4 6 0 -2.986660 2.007931 0.000134 5 6 0 -4.376439 2.007941 0.000252 6 6 0 -5.103825 0.803907 0.000251 7 1 0 -1.162706 0.821974 -0.000140 8 1 0 -2.441356 2.961153 0.000155 9 1 0 -4.921766 2.961142 0.000484 10 1 0 -6.200432 0.822157 0.000447 11 16 0 -3.681908 -2.681662 -0.000334 12 8 0 -3.682072 -3.611575 -1.324301 13 8 0 -3.682206 -3.612016 1.323324 14 6 0 -4.882263 -1.806148 -0.000231 15 1 0 -5.495432 -1.999126 0.889002 16 1 0 -5.495371 -1.998879 -0.889560 17 6 0 -2.481030 -1.806038 -0.000144 18 1 0 -1.867823 -1.998675 -0.889390 19 1 0 -1.867950 -1.998916 0.889137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455607 0.000000 3 C 2.459253 1.381057 0.000000 4 C 2.788122 2.398012 1.406686 0.000000 5 C 2.398013 2.788054 2.435556 1.389779 0.000000 6 C 1.381021 2.459177 2.844496 2.435582 1.406694 7 H 3.465511 2.162557 1.096773 2.175616 3.425580 8 H 3.886197 3.389969 2.164946 1.098175 2.157118 9 H 3.389925 3.886124 3.426715 2.157138 1.098168 10 H 2.162548 3.465459 3.941146 3.425550 2.175554 11 S 2.404522 2.404678 3.764662 4.740849 4.740754 12 O 3.558424 3.558594 4.824330 5.815202 5.815113 13 O 3.558432 3.558657 4.824504 5.815361 5.815187 14 C 1.493144 2.392643 3.700269 4.259168 3.847484 15 H 2.135297 3.136848 4.372583 4.810460 4.254245 16 H 2.135313 3.136831 4.372494 4.810375 4.254219 17 C 2.392563 1.493022 2.619311 3.847340 4.258992 18 H 3.136743 2.135118 2.966239 4.253933 4.810155 19 H 3.136691 2.135128 2.966372 4.254017 4.810149 6 7 8 9 10 6 C 0.000000 7 H 3.941161 0.000000 8 H 3.426726 2.492195 0.000000 9 H 2.164903 4.325110 2.480410 0.000000 10 H 1.096759 5.037727 4.325039 2.492036 0.000000 11 S 3.764444 4.315303 5.777571 5.777411 4.315056 12 O 4.824138 5.268488 6.818674 6.818541 5.268308 13 O 4.824096 5.268748 6.818874 6.818564 5.268145 14 C 2.619442 4.554353 5.355855 4.767453 2.940333 15 H 2.966518 5.246112 5.892520 5.071765 3.040755 16 H 2.966595 5.245976 5.892412 5.071785 3.040965 17 C 3.700117 2.940141 4.767357 5.355670 4.554269 18 H 4.372372 3.040397 5.071501 5.892218 5.245990 19 H 4.372279 3.040658 5.071624 5.892170 5.245820 11 12 13 14 15 11 S 0.000000 12 O 1.617909 0.000000 13 O 1.617909 2.647625 0.000000 14 C 1.485725 2.540312 2.540294 0.000000 15 H 2.132052 3.284353 2.465328 1.097247 0.000000 16 H 2.132033 2.465328 3.284301 1.097248 1.778562 17 C 1.486211 2.540837 2.540856 2.401233 3.148727 18 H 2.132556 2.466190 3.284960 3.148733 4.040078 19 H 2.132543 3.284968 2.466198 3.148685 3.627482 16 17 18 19 16 H 0.000000 17 C 3.148729 0.000000 18 H 3.627548 1.097219 0.000000 19 H 4.040043 1.097219 1.778527 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 0.675223 -0.727765 -0.000131 2 6 0 0.675392 0.727842 -0.000130 3 6 0 1.869207 1.422195 -0.000132 4 6 0 3.073175 0.694716 -0.000264 5 6 0 3.073013 -0.695063 -0.000381 6 6 0 1.868890 -1.422300 -0.000381 7 1 0 1.887443 2.518816 0.000010 8 1 0 4.026464 1.239902 -0.000284 9 1 0 4.026146 -1.240508 -0.000614 10 1 0 1.887004 -2.518910 -0.000577 11 16 0 -1.616504 0.000047 0.000204 12 8 0 -2.546417 -0.000002 1.324171 13 8 0 -2.546858 -0.000136 -1.323454 14 6 0 -0.741138 -1.200416 0.000101 15 1 0 -0.934192 -1.813561 -0.889132 16 1 0 -0.933945 -1.813500 0.889431 17 6 0 -0.740732 1.200817 0.000015 18 1 0 -0.933293 1.814048 0.889260 19 1 0 -0.933534 1.813920 -0.889267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5805130 0.6943275 0.6276334 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 344.0669968799 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 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) = 0.500353633072E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0015 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 0.020606229 0.025101004 0.000010628 2 6 -0.020610244 0.025145816 -0.000007159 3 6 0.006037919 -0.006671176 -0.000002291 4 6 -0.000315964 0.005930211 -0.000001390 5 6 0.000314070 0.005925614 0.000015417 6 6 -0.006059816 -0.006648731 -0.000005834 7 1 -0.003272549 -0.000242471 0.000003978 8 1 -0.001341413 -0.002927571 -0.000000769 9 1 0.001344308 -0.002921720 -0.000005434 10 1 0.003262304 -0.000248235 -0.000004333 11 16 0.000386487 -0.400024741 -0.000066558 12 8 0.000033657 0.059200145 0.071024381 13 8 0.000042894 0.059224002 -0.071004452 14 6 -0.146646289 0.118317283 0.000017395 15 1 -0.027205344 0.000740630 0.015791444 16 1 -0.027205349 0.000748371 -0.015793459 17 6 0.146285261 0.117912688 0.000024382 18 1 0.027172472 0.000720422 -0.015772772 19 1 0.027171369 0.000718460 0.015776825 ------------------------------------------------------------------- Cartesian Forces: Max 0.400024741 RMS 0.066789395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214908530 RMS 0.033885539 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= 3.05D-01 DXNew= 5.0454D-01 9.1500D-01 Trust test= 1.06D+00 RLast= 3.05D-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)= 0.06445595 RMS(Int)= 0.01248343 Iteration 2 RMS(Cart)= 0.01809503 RMS(Int)= 0.00099938 Iteration 3 RMS(Cart)= 0.00013540 RMS(Int)= 0.00099487 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00099487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75070 0.02288 0.03715 0.00000 0.03400 2.78470 R2 2.60975 -0.00055 0.00282 0.00000 0.00262 2.61237 R3 2.82163 0.03208 0.13410 0.00000 0.13310 2.95474 R4 2.60982 -0.00057 0.00275 0.00000 0.00255 2.61237 R5 2.82140 0.03218 0.13424 0.00000 0.13325 2.95465 R6 2.65825 0.00112 0.00671 0.00000 0.00692 2.66517 R7 2.07260 -0.00328 -0.00808 0.00000 -0.00808 2.06452 R8 2.62630 -0.00447 -0.00070 0.00000 -0.00030 2.62600 R9 2.07525 -0.00321 -0.00787 0.00000 -0.00787 2.06738 R10 2.65827 0.00111 0.00671 0.00000 0.00691 2.66518 R11 2.07524 -0.00320 -0.00786 0.00000 -0.00786 2.06738 R12 2.07257 -0.00327 -0.00805 0.00000 -0.00805 2.06453 R13 3.05740 -0.09215 -0.19688 0.00000 -0.19688 2.86053 R14 3.05740 -0.09215 -0.19688 0.00000 -0.19688 2.86053 R15 2.80761 0.21491 0.29688 0.00000 0.29906 3.10667 R16 2.80853 0.21432 0.29679 0.00000 0.29897 3.10750 R17 2.07350 0.02787 0.10298 0.00000 0.10298 2.17648 R18 2.07350 0.02787 0.10298 0.00000 0.10298 2.17648 R19 2.07344 0.02784 0.10287 0.00000 0.10287 2.17632 R20 2.07344 0.02784 0.10287 0.00000 0.10287 2.17632 A1 2.09765 -0.00622 -0.00758 0.00000 -0.00678 2.09087 A2 1.89300 0.04057 0.04981 0.00000 0.04626 1.93926 A3 2.29254 -0.03435 -0.04223 0.00000 -0.03948 2.25306 A4 2.09771 -0.00626 -0.00766 0.00000 -0.00685 2.09086 A5 1.89302 0.04062 0.04983 0.00000 0.04628 1.93930 A6 2.29245 -0.03436 -0.04218 0.00000 -0.03942 2.25303 A7 2.07127 0.00680 0.00778 0.00000 0.00708 2.07834 A8 2.11422 -0.00360 -0.00472 0.00000 -0.00437 2.10985 A9 2.09770 -0.00321 -0.00305 0.00000 -0.00270 2.09499 A10 2.11421 -0.00055 -0.00012 0.00000 -0.00022 2.11398 A11 2.07856 -0.00003 -0.00064 0.00000 -0.00059 2.07797 A12 2.09041 0.00057 0.00076 0.00000 0.00081 2.09123 A13 2.11424 -0.00056 -0.00015 0.00000 -0.00025 2.11398 A14 2.09046 0.00057 0.00076 0.00000 0.00081 2.09127 A15 2.07849 -0.00002 -0.00061 0.00000 -0.00056 2.07794 A16 2.07130 0.00678 0.00773 0.00000 0.00703 2.07833 A17 2.11428 -0.00359 -0.00472 0.00000 -0.00437 2.10991 A18 2.09760 -0.00319 -0.00302 0.00000 -0.00267 2.09494 A19 1.91663 -0.00218 0.01200 0.00000 0.01220 1.92883 A20 1.91630 0.01345 0.01246 0.00000 0.01092 1.92722 A21 1.91645 0.01341 0.01230 0.00000 0.01077 1.92722 A22 1.91628 0.01346 0.01246 0.00000 0.01093 1.92721 A23 1.91648 0.01341 0.01229 0.00000 0.01076 1.92724 A24 1.88140 -0.05215 -0.06202 0.00000 -0.05765 1.82375 A25 1.87876 -0.01456 -0.01879 0.00000 -0.01742 1.86134 A26 1.92160 0.00054 -0.01326 0.00000 -0.01340 1.90820 A27 1.92163 0.00053 -0.01327 0.00000 -0.01341 1.90822 A28 1.92613 0.01199 0.04411 0.00000 0.04341 1.96955 A29 1.92611 0.01198 0.04411 0.00000 0.04342 1.96952 A30 1.88989 -0.01022 -0.04148 0.00000 -0.04328 1.84661 A31 1.87860 -0.01448 -0.01884 0.00000 -0.01747 1.86114 A32 1.92153 0.00053 -0.01315 0.00000 -0.01329 1.90824 A33 1.92155 0.00053 -0.01316 0.00000 -0.01330 1.90825 A34 1.92627 0.01194 0.04400 0.00000 0.04331 1.96958 A35 1.92625 0.01194 0.04400 0.00000 0.04331 1.96956 A36 1.88991 -0.01020 -0.04145 0.00000 -0.04323 1.84668 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 0.00000 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 -0.00001 0.00000 -0.00001 -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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.10039 0.00597 0.03438 0.00000 0.03418 2.13457 D11 -2.10031 -0.00598 -0.03439 0.00000 -0.03419 -2.13450 D12 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D13 -1.04115 0.00597 0.03438 0.00000 0.03418 -1.00697 D14 1.04133 -0.00598 -0.03439 0.00000 -0.03419 1.00714 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 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.10047 0.00596 0.03429 0.00000 0.03409 2.13456 D21 -2.10031 -0.00596 -0.03429 0.00000 -0.03409 -2.13440 D22 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D23 -1.04101 0.00596 0.03428 0.00000 0.03408 -1.00693 D24 1.04140 -0.00597 -0.03430 0.00000 -0.03410 1.00730 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 -2.08716 0.00718 0.01514 0.00000 0.01480 -2.07236 D38 2.09853 0.00848 0.01683 0.00000 0.01685 2.11538 D39 0.01036 0.00588 0.01343 0.00000 0.01274 0.02309 D40 2.08720 -0.00718 -0.01513 0.00000 -0.01480 2.07240 D41 -0.01030 -0.00588 -0.01344 0.00000 -0.01274 -0.02305 D42 -2.09847 -0.00848 -0.01684 0.00000 -0.01686 -2.11533 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.09749 0.00130 0.00170 0.00000 0.00206 -2.09543 D45 2.09753 -0.00130 -0.00170 0.00000 -0.00206 2.09547 D46 2.08702 -0.00716 -0.01504 0.00000 -0.01470 2.07232 D47 -0.01038 -0.00588 -0.01338 0.00000 -0.01268 -0.02306 D48 -2.09875 -0.00844 -0.01671 0.00000 -0.01672 -2.11548 D49 -2.08711 0.00716 0.01504 0.00000 0.01470 -2.07241 D50 2.09867 0.00844 0.01671 0.00000 0.01672 2.11539 D51 0.01030 0.00587 0.01337 0.00000 0.01267 0.02297 D52 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D53 -2.09745 0.00128 0.00167 0.00000 0.00202 -2.09543 D54 2.09736 -0.00128 -0.00167 0.00000 -0.00202 2.09533 Item Value Threshold Converged? Maximum Force 0.214909 0.000450 NO RMS Force 0.033886 0.000300 NO Maximum Displacement 0.312397 0.001800 NO RMS Displacement 0.079317 0.001200 NO Predicted change in Energy=-9.577589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.418421 -0.368933 0.000004 2 6 0 -2.944823 -0.368966 0.000001 3 6 0 -2.257830 0.830654 0.000006 4 6 0 -2.986765 2.038020 0.000142 5 6 0 -4.376385 2.038050 0.000260 6 6 0 -5.105373 0.830712 0.000250 7 1 0 -1.165531 0.851377 -0.000127 8 1 0 -2.442743 2.987176 0.000164 9 1 0 -4.920401 2.987208 0.000482 10 1 0 -6.197675 0.851542 0.000433 11 16 0 -3.681906 -2.834237 -0.000357 12 8 0 -3.681954 -3.696700 -1.244352 13 8 0 -3.682063 -3.697113 1.243353 14 6 0 -4.981621 -1.827558 -0.000233 15 1 0 -5.660740 -1.974195 0.918356 16 1 0 -5.660684 -1.973936 -0.918905 17 6 0 -2.381639 -1.827548 -0.000148 18 1 0 -1.702578 -1.973982 -0.918705 19 1 0 -1.702704 -1.974229 0.918465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473598 0.000000 3 C 2.471268 1.382406 0.000000 4 C 2.800547 2.407351 1.410347 0.000000 5 C 2.407351 2.800553 2.438458 1.389619 0.000000 6 C 1.382409 2.471276 2.847543 2.438461 1.410351 7 H 3.474256 2.157572 1.092496 2.173710 3.423123 8 H 3.894454 3.393489 2.164435 1.094009 2.154021 9 H 3.393475 3.894459 3.426369 2.154044 1.094008 10 H 2.157615 3.474289 3.939900 3.423108 2.173684 11 S 2.572971 2.573102 3.931847 4.921597 4.921533 12 O 3.628338 3.628442 4.906474 5.909236 5.909201 13 O 3.628349 3.628499 4.906630 5.909379 5.909269 14 C 1.563579 2.505202 3.805933 4.349959 3.912702 15 H 2.227912 3.285779 4.504480 4.908271 4.311680 16 H 2.227924 3.285760 4.504391 4.908186 4.311650 17 C 2.505203 1.563534 2.661084 3.912646 4.349927 18 H 3.285729 2.227840 3.003052 4.311563 4.908171 19 H 3.285675 2.227847 3.003181 4.311643 4.908161 6 7 8 9 10 6 C 0.000000 7 H 3.939897 0.000000 8 H 3.426359 2.488555 0.000000 9 H 2.164414 4.319818 2.477658 0.000000 10 H 1.092500 5.032144 4.319773 2.488473 0.000000 11 S 3.931681 4.462723 5.951838 5.951731 4.462518 12 O 4.906386 5.344668 6.910764 6.910716 5.344610 13 O 4.906355 5.344898 6.910944 6.910742 5.344475 14 C 2.661149 4.662535 5.443120 4.815155 2.942170 15 H 3.003141 5.388355 5.984461 5.099619 3.019217 16 H 3.003210 5.388223 5.984352 5.099632 3.019416 17 C 3.805927 2.942033 4.815112 5.443087 4.662581 18 H 4.504421 3.019082 5.099534 5.984371 5.388349 19 H 4.504328 3.019340 5.099653 5.984323 5.388184 11 12 13 14 15 11 S 0.000000 12 O 1.513726 0.000000 13 O 1.513726 2.487705 0.000000 14 C 1.643978 2.594352 2.594339 0.000000 15 H 2.345099 3.399989 2.643716 1.151742 0.000000 16 H 2.345082 2.643710 3.399947 1.151743 1.837261 17 C 1.644421 2.594724 2.594738 2.599983 3.408469 18 H 2.345452 2.644189 3.400300 3.408395 4.363696 19 H 2.345440 3.400311 2.644190 3.408345 3.958036 16 17 18 19 16 H 0.000000 17 C 3.408472 0.000000 18 H 3.958107 1.151658 0.000000 19 H 4.363661 1.151658 1.837170 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 0.729305 -0.736750 -0.000138 2 6 0 0.729404 0.736849 -0.000136 3 6 0 1.929085 1.423734 -0.000141 4 6 0 3.136386 0.694692 -0.000277 5 6 0 3.136292 -0.694927 -0.000395 6 6 0 1.928889 -1.423809 -0.000384 7 1 0 1.949905 2.516032 -0.000007 8 1 0 4.085590 1.238629 -0.000299 9 1 0 4.085402 -1.239028 -0.000617 10 1 0 1.949622 -2.516112 -0.000568 11 16 0 -1.735933 -0.000015 0.000222 12 8 0 -2.598396 0.000015 1.244218 13 8 0 -2.598809 -0.000094 -1.243487 14 6 0 -0.729369 -1.299820 0.000098 15 1 0 -0.876067 -1.978925 -0.918490 16 1 0 -0.875809 -1.978869 0.918771 17 6 0 -0.729129 1.300163 0.000013 18 1 0 -0.875501 1.979237 0.918571 19 1 0 -0.875748 1.979111 -0.918599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5477384 0.6648412 0.5926650 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 339.4592002634 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000011 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) = -0.662602800591E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.024849604 -0.030229182 0.000002078 2 6 -0.024852730 -0.030232858 -0.000013590 3 6 0.000737931 -0.011005957 -0.000001501 4 6 -0.002350653 0.002427164 -0.000001223 5 6 0.002348113 0.002420793 0.000012970 6 6 -0.000739511 -0.011009634 -0.000006609 7 1 -0.001702661 -0.000041402 0.000003364 8 1 -0.000523724 -0.001696852 -0.000000640 9 1 0.000527122 -0.001695081 -0.000004512 10 1 0.001705394 -0.000047427 -0.000003745 11 16 0.000198505 -0.149940954 -0.000024877 12 8 0.000011106 0.032588662 0.027884844 13 8 0.000015100 0.032598120 -0.027873864 14 6 -0.050440024 0.076044431 0.000012779 15 1 0.006205140 0.003494662 -0.014988407 16 1 0.006203672 0.003493063 0.014989659 17 6 0.050213767 0.075870444 0.000013189 18 1 -0.006204500 0.003478134 0.014975881 19 1 -0.006201653 0.003483875 -0.014975795 ------------------------------------------------------------------- Cartesian Forces: Max 0.149940954 RMS 0.028778654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056814232 RMS 0.012497454 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 0.02065 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02239 0.04525 Eigenvalues --- 0.05761 0.06768 0.08142 0.08187 0.08701 Eigenvalues --- 0.09865 0.09934 0.10005 0.11702 0.11905 Eigenvalues --- 0.13719 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16589 0.22000 0.22573 0.23359 0.24055 Eigenvalues --- 0.24643 0.32345 0.33654 0.33671 0.33804 Eigenvalues --- 0.33823 0.35171 0.37105 0.37230 0.37230 Eigenvalues --- 0.37230 0.37296 0.39757 0.42035 0.43274 Eigenvalues --- 0.44229 0.46239 0.47664 0.48832 0.62665 Eigenvalues --- 1.12475 RFO step: Lambda=-3.80643002D-02 EMin= 1.63287121D-02 Quartic linear search produced a step of 0.31633. Iteration 1 RMS(Cart)= 0.04857524 RMS(Int)= 0.00132489 Iteration 2 RMS(Cart)= 0.00208162 RMS(Int)= 0.00039197 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00039196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78470 -0.02375 0.01075 -0.09742 -0.08755 2.69715 R2 2.61237 -0.00795 0.00083 -0.02043 -0.01963 2.59274 R3 2.95474 -0.03819 0.04210 -0.12569 -0.08391 2.87082 R4 2.61237 -0.00794 0.00081 -0.02040 -0.01963 2.59274 R5 2.95465 -0.03816 0.04215 -0.12563 -0.08380 2.87085 R6 2.66517 -0.00093 0.00219 -0.00034 0.00189 2.66706 R7 2.06452 -0.00170 -0.00256 -0.00473 -0.00728 2.05724 R8 2.62600 -0.00589 -0.00010 -0.00925 -0.00928 2.61672 R9 2.06738 -0.00173 -0.00249 -0.00486 -0.00735 2.06003 R10 2.66518 -0.00093 0.00219 -0.00034 0.00189 2.66706 R11 2.06738 -0.00173 -0.00249 -0.00486 -0.00735 2.06003 R12 2.06453 -0.00171 -0.00255 -0.00474 -0.00728 2.05724 R13 2.86053 -0.04148 -0.06228 -0.09368 -0.15596 2.70457 R14 2.86053 -0.04148 -0.06228 -0.09368 -0.15596 2.70457 R15 3.10667 0.05681 0.09460 0.04990 0.14513 3.25180 R16 3.10750 0.05653 0.09458 0.04976 0.14497 3.25247 R17 2.17648 -0.01606 0.03258 -0.05371 -0.02114 2.15534 R18 2.17648 -0.01606 0.03258 -0.05371 -0.02113 2.15534 R19 2.17632 -0.01605 0.03254 -0.05367 -0.02113 2.15519 R20 2.17632 -0.01605 0.03254 -0.05367 -0.02113 2.15519 A1 2.09087 0.00180 -0.00214 0.01212 0.01020 2.10107 A2 1.93926 0.01727 0.01463 0.02980 0.04357 1.98282 A3 2.25306 -0.01906 -0.01249 -0.04192 -0.05377 2.19929 A4 2.09086 0.00178 -0.00217 0.01211 0.01017 2.10103 A5 1.93930 0.01729 0.01464 0.02977 0.04355 1.98285 A6 2.25303 -0.01907 -0.01247 -0.04188 -0.05372 2.19931 A7 2.07834 0.00187 0.00224 -0.00046 0.00161 2.07995 A8 2.10985 -0.00094 -0.00138 0.00027 -0.00103 2.10882 A9 2.09499 -0.00093 -0.00086 0.00019 -0.00058 2.09441 A10 2.11398 -0.00366 -0.00007 -0.01166 -0.01179 2.10219 A11 2.07797 0.00143 -0.00019 0.00347 0.00331 2.08128 A12 2.09123 0.00223 0.00026 0.00819 0.00848 2.09971 A13 2.11398 -0.00366 -0.00008 -0.01165 -0.01179 2.10219 A14 2.09127 0.00223 0.00026 0.00817 0.00845 2.09972 A15 2.07794 0.00143 -0.00018 0.00349 0.00334 2.08128 A16 2.07833 0.00187 0.00222 -0.00046 0.00160 2.07993 A17 2.10991 -0.00095 -0.00138 0.00023 -0.00107 2.10885 A18 2.09494 -0.00092 -0.00084 0.00023 -0.00053 2.09441 A19 1.92883 0.00436 0.00386 0.06081 0.06470 1.99353 A20 1.92722 0.00460 0.00345 -0.00333 -0.00132 1.92591 A21 1.92722 0.00459 0.00341 -0.00339 -0.00141 1.92581 A22 1.92721 0.00460 0.00346 -0.00333 -0.00131 1.92590 A23 1.92724 0.00459 0.00341 -0.00340 -0.00142 1.92582 A24 1.82375 -0.02398 -0.01824 -0.05391 -0.07170 1.75205 A25 1.86134 -0.00531 -0.00551 -0.00284 -0.00771 1.85363 A26 1.90820 0.00080 -0.00424 -0.00504 -0.00943 1.89877 A27 1.90822 0.00080 -0.00424 -0.00506 -0.00945 1.89877 A28 1.96955 0.00363 0.01373 0.01662 0.03005 1.99959 A29 1.96952 0.00362 0.01373 0.01663 0.03006 1.99958 A30 1.84661 -0.00346 -0.01369 -0.02111 -0.03564 1.81097 A31 1.86114 -0.00527 -0.00553 -0.00282 -0.00771 1.85343 A32 1.90824 0.00079 -0.00420 -0.00500 -0.00935 1.89889 A33 1.90825 0.00079 -0.00421 -0.00500 -0.00936 1.89889 A34 1.96958 0.00360 0.01370 0.01655 0.02994 1.99951 A35 1.96956 0.00360 0.01370 0.01655 0.02994 1.99950 A36 1.84668 -0.00345 -0.01368 -0.02106 -0.03556 1.81111 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 -0.00006 0.00013 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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 2.13457 0.00162 0.01081 0.01543 0.02611 2.16068 D11 -2.13450 -0.00162 -0.01082 -0.01543 -0.02612 -2.16062 D12 -3.14152 0.00000 0.00000 -0.00002 -0.00003 -3.14155 D13 -1.00697 0.00162 0.01081 0.01541 0.02608 -0.98089 D14 1.00714 -0.00163 -0.01082 -0.01546 -0.02614 0.98100 D15 0.00010 0.00000 0.00000 -0.00001 -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 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.13456 0.00162 0.01078 0.01538 0.02603 2.16058 D21 -2.13440 -0.00162 -0.01078 -0.01537 -0.02603 -2.16043 D22 -3.14142 0.00000 0.00000 -0.00003 -0.00004 -3.14145 D23 -1.00693 0.00162 0.01078 0.01534 0.02599 -0.98094 D24 1.00730 -0.00162 -0.01079 -0.01541 -0.02606 0.98123 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 0.00004 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 -2.07236 0.00588 0.00468 0.03619 0.04055 -2.03181 D38 2.11538 0.00626 0.00533 0.03449 0.03963 2.15501 D39 0.02309 0.00550 0.00403 0.03788 0.04146 0.06456 D40 2.07240 -0.00588 -0.00468 -0.03619 -0.04056 2.03185 D41 -0.02305 -0.00550 -0.00403 -0.03789 -0.04148 -0.06452 D42 -2.11533 -0.00626 -0.00533 -0.03451 -0.03965 -2.15498 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.09543 0.00038 0.00065 -0.00170 -0.00092 -2.09635 D45 2.09547 -0.00038 -0.00065 0.00169 0.00091 2.09638 D46 2.07232 -0.00587 -0.00465 -0.03615 -0.04048 2.03185 D47 -0.02306 -0.00550 -0.00401 -0.03787 -0.04143 -0.06449 D48 -2.11548 -0.00624 -0.00529 -0.03444 -0.03953 -2.15501 D49 -2.07241 0.00587 0.00465 0.03615 0.04048 -2.03194 D50 2.11539 0.00624 0.00529 0.03443 0.03952 2.15491 D51 0.02297 0.00550 0.00401 0.03786 0.04142 0.06439 D52 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D53 -2.09543 0.00037 0.00064 -0.00172 -0.00095 -2.09639 D54 2.09533 -0.00037 -0.00064 0.00171 0.00095 2.09628 Item Value Threshold Converged? Maximum Force 0.056814 0.000450 NO RMS Force 0.012497 0.000300 NO Maximum Displacement 0.165915 0.001800 NO RMS Displacement 0.048529 0.001200 NO Predicted change in Energy=-2.454895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.395254 -0.398134 0.000000 2 6 0 -2.967985 -0.398171 -0.000020 3 6 0 -2.274078 0.785438 0.000006 4 6 0 -2.989240 2.002171 0.000161 5 6 0 -4.373951 2.002196 0.000275 6 6 0 -5.089151 0.785482 0.000222 7 1 0 -1.185468 0.793889 -0.000098 8 1 0 -2.439156 2.943323 0.000191 9 1 0 -4.924014 2.943361 0.000457 10 1 0 -6.177763 0.793974 0.000357 11 16 0 -3.681893 -2.891961 -0.000364 12 8 0 -3.681873 -3.668937 -1.202290 13 8 0 -3.681936 -3.669325 1.201311 14 6 0 -5.003670 -1.790153 -0.000213 15 1 0 -5.701162 -1.886397 0.897068 16 1 0 -5.701134 -1.886138 -0.897545 17 6 0 -2.359596 -1.790220 -0.000161 18 1 0 -1.662205 -1.886413 -0.897425 19 1 0 -1.662309 -1.886642 0.897160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427269 0.000000 3 C 2.429039 1.372019 0.000000 4 C 2.781787 2.400437 1.411346 0.000000 5 C 2.400425 2.781816 2.426925 1.384710 0.000000 6 C 1.372020 2.429070 2.815073 2.426923 1.411349 7 H 3.423980 2.144381 1.088642 2.171069 3.409755 8 H 3.871906 3.383082 2.164190 1.090119 2.151546 9 H 3.383072 3.871936 3.417424 2.151554 1.090119 10 H 2.144403 3.424017 3.903695 3.409754 2.171069 11 S 2.593849 2.593964 3.937665 4.942904 4.942845 12 O 3.557044 3.557105 4.823781 5.838416 5.838397 13 O 3.557058 3.557157 4.823910 5.838532 5.838452 14 C 1.519173 2.466096 3.752911 4.294142 3.844276 15 H 2.173720 3.238803 4.437154 4.824928 4.205578 16 H 2.173722 3.238781 4.437074 4.824851 4.205548 17 C 2.466132 1.519189 2.577077 3.844305 4.294187 18 H 3.238811 2.173766 2.884191 4.205683 4.825009 19 H 3.238756 2.173768 2.884295 4.205737 4.824983 6 7 8 9 10 6 C 0.000000 7 H 3.903691 0.000000 8 H 3.417419 2.488334 0.000000 9 H 2.164189 4.312418 2.484857 0.000000 10 H 1.088646 4.992295 4.312411 2.488323 0.000000 11 S 3.937506 4.451698 5.966149 5.966057 4.451459 12 O 4.823724 5.253010 6.834639 6.834617 5.252943 13 O 4.823709 5.253190 6.834787 6.834648 5.252855 14 C 2.577053 4.610416 5.383542 4.734184 2.838347 15 H 2.884065 5.327319 5.896717 4.973372 2.866292 16 H 2.884105 5.327212 5.896620 4.973367 2.866427 17 C 3.752960 2.838343 4.734212 5.383588 4.610473 18 H 4.437200 2.866442 4.973502 5.896804 5.327359 19 H 4.437115 2.866651 4.973591 5.896755 5.327221 11 12 13 14 15 11 S 0.000000 12 O 1.431195 0.000000 13 O 1.431195 2.403601 0.000000 14 C 1.720777 2.592675 2.592667 0.000000 15 H 2.427755 3.415009 2.710843 1.140558 0.000000 16 H 2.427745 2.710841 3.414983 1.140559 1.794614 17 C 1.721134 2.592896 2.592904 2.644074 3.461263 18 H 2.427958 2.710976 3.415081 3.461162 4.419658 19 H 2.427949 3.415100 2.710971 3.461110 4.038854 16 17 18 19 16 H 0.000000 17 C 3.461268 0.000000 18 H 4.038928 1.140478 0.000000 19 H 4.419624 1.140478 1.794585 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 0.713828 -0.713579 -0.000135 2 6 0 0.713886 0.713690 -0.000115 3 6 0 1.897541 1.407518 -0.000141 4 6 0 3.114227 0.692274 -0.000296 5 6 0 3.114160 -0.692436 -0.000410 6 6 0 1.897398 -1.407555 -0.000357 7 1 0 1.906064 2.496127 -0.000037 8 1 0 4.055416 1.242296 -0.000326 9 1 0 4.055288 -1.242562 -0.000592 10 1 0 1.905818 -2.496169 -0.000492 11 16 0 -1.779951 -0.000053 0.000229 12 8 0 -2.556927 0.000019 1.202155 13 8 0 -2.557315 -0.000044 -1.201446 14 6 0 -0.678231 -1.321903 0.000078 15 1 0 -0.774522 -2.019389 -0.897203 16 1 0 -0.774262 -2.019361 0.897410 17 6 0 -0.678122 1.322171 0.000026 18 1 0 -0.774269 2.019568 0.897290 19 1 0 -0.774498 2.019464 -0.897295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5945894 0.6785466 0.6011555 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 341.7181703255 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000006 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) = -0.936665327074E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.003229081 -0.026221875 0.000000537 2 6 -0.003215406 -0.026237282 -0.000009377 3 6 0.007750652 0.009541279 0.000001646 4 6 0.004286125 0.001027238 -0.000001643 5 6 -0.004288477 0.001024753 0.000006555 6 6 -0.007747463 0.009543659 -0.000000904 7 1 0.000490116 0.000742685 0.000001618 8 1 0.000159593 -0.000286081 -0.000000109 9 1 -0.000158373 -0.000286195 -0.000001875 10 1 -0.000486856 0.000741352 -0.000002086 11 16 0.000129277 -0.023704420 -0.000003722 12 8 -0.000000588 -0.006027643 -0.024652112 13 8 -0.000000910 -0.006035452 0.024650289 14 6 -0.030096224 0.036755958 0.000006606 15 1 0.008349105 -0.001811415 -0.011326282 16 1 0.008348553 -0.001813231 0.011326107 17 6 0.029927008 0.036665421 0.000006251 18 1 -0.008338462 -0.001811445 0.011312177 19 1 -0.008336752 -0.001807304 -0.011313679 ------------------------------------------------------------------- Cartesian Forces: Max 0.036755958 RMS 0.012488947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023975343 RMS 0.006093928 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=-2.45D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 8.4853D-01 1.2246D+00 Trust test= 1.12D+00 RLast= 4.08D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01625 0.01682 0.02021 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04461 Eigenvalues --- 0.05735 0.06846 0.08024 0.08217 0.08890 Eigenvalues --- 0.09767 0.09919 0.10136 0.11235 0.12177 Eigenvalues --- 0.12840 0.15800 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22571 0.22947 0.24081 Eigenvalues --- 0.24657 0.30483 0.33654 0.33688 0.33804 Eigenvalues --- 0.33817 0.35214 0.36663 0.37230 0.37230 Eigenvalues --- 0.37230 0.37288 0.39757 0.41935 0.43671 Eigenvalues --- 0.44731 0.46216 0.47668 0.50556 0.62945 Eigenvalues --- 1.11967 RFO step: Lambda=-1.01198123D-02 EMin= 1.62541668D-02 Quartic linear search produced a step of 0.09410. Iteration 1 RMS(Cart)= 0.01447395 RMS(Int)= 0.00032325 Iteration 2 RMS(Cart)= 0.00027789 RMS(Int)= 0.00013978 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69715 0.00357 -0.00824 -0.00232 -0.01068 2.68646 R2 2.59274 0.01336 -0.00185 0.02793 0.02608 2.61882 R3 2.87082 -0.01426 -0.00790 -0.04044 -0.04839 2.82243 R4 2.59274 0.01337 -0.00185 0.02793 0.02609 2.61883 R5 2.87085 -0.01427 -0.00789 -0.04049 -0.04843 2.82243 R6 2.66706 0.00095 0.00018 0.00292 0.00310 2.67016 R7 2.05724 0.00050 -0.00069 0.00061 -0.00008 2.05716 R8 2.61672 0.00506 -0.00087 0.01105 0.01017 2.62689 R9 2.06003 -0.00017 -0.00069 -0.00145 -0.00214 2.05788 R10 2.66706 0.00095 0.00018 0.00292 0.00310 2.67016 R11 2.06003 -0.00017 -0.00069 -0.00145 -0.00215 2.05788 R12 2.05724 0.00049 -0.00069 0.00060 -0.00009 2.05716 R13 2.70457 0.02398 -0.01468 0.04204 0.02736 2.73192 R14 2.70457 0.02398 -0.01468 0.04204 0.02736 2.73192 R15 3.25180 0.02240 0.01366 0.04831 0.06206 3.31386 R16 3.25247 0.02225 0.01364 0.04820 0.06194 3.31441 R17 2.15534 -0.01386 -0.00199 -0.03387 -0.03586 2.11949 R18 2.15534 -0.01386 -0.00199 -0.03387 -0.03586 2.11949 R19 2.15519 -0.01385 -0.00199 -0.03382 -0.03581 2.11938 R20 2.15519 -0.01385 -0.00199 -0.03382 -0.03581 2.11938 A1 2.10107 -0.00143 0.00096 -0.00097 0.00001 2.10108 A2 1.98282 0.00534 0.00410 0.01238 0.01643 1.99925 A3 2.19929 -0.00390 -0.00506 -0.01141 -0.01644 2.18285 A4 2.10103 -0.00144 0.00096 -0.00096 0.00002 2.10105 A5 1.98285 0.00535 0.00410 0.01236 0.01641 1.99926 A6 2.19931 -0.00391 -0.00506 -0.01140 -0.01643 2.18288 A7 2.07995 0.00042 0.00015 -0.00069 -0.00055 2.07940 A8 2.10882 0.00055 -0.00010 0.00512 0.00503 2.11385 A9 2.09441 -0.00097 -0.00005 -0.00443 -0.00448 2.08993 A10 2.10219 0.00101 -0.00111 0.00165 0.00053 2.10273 A11 2.08128 -0.00080 0.00031 -0.00283 -0.00252 2.07877 A12 2.09971 -0.00021 0.00080 0.00118 0.00199 2.10169 A13 2.10219 0.00101 -0.00111 0.00166 0.00053 2.10272 A14 2.09972 -0.00022 0.00080 0.00117 0.00197 2.10169 A15 2.08128 -0.00080 0.00031 -0.00283 -0.00251 2.07877 A16 2.07993 0.00042 0.00015 -0.00068 -0.00054 2.07939 A17 2.10885 0.00055 -0.00010 0.00511 0.00501 2.11386 A18 2.09441 -0.00097 -0.00005 -0.00442 -0.00447 2.08994 A19 1.99353 0.00507 0.00609 0.05217 0.05849 2.05202 A20 1.92591 0.00005 -0.00012 -0.01028 -0.01097 1.91493 A21 1.92581 0.00005 -0.00013 -0.01027 -0.01097 1.91484 A22 1.92590 0.00005 -0.00012 -0.01028 -0.01097 1.91493 A23 1.92582 0.00005 -0.00013 -0.01028 -0.01098 1.91484 A24 1.75205 -0.00675 -0.00675 -0.02103 -0.02809 1.72396 A25 1.85363 -0.00199 -0.00073 -0.00188 -0.00240 1.85123 A26 1.89877 0.00252 -0.00089 0.01656 0.01560 1.91437 A27 1.89877 0.00252 -0.00089 0.01655 0.01559 1.91436 A28 1.99959 -0.00115 0.00283 -0.01131 -0.00859 1.99101 A29 1.99958 -0.00115 0.00283 -0.01131 -0.00858 1.99100 A30 1.81097 -0.00027 -0.00335 -0.00549 -0.00910 1.80188 A31 1.85343 -0.00195 -0.00073 -0.00183 -0.00235 1.85108 A32 1.89889 0.00251 -0.00088 0.01654 0.01559 1.91448 A33 1.89889 0.00251 -0.00088 0.01653 0.01558 1.91448 A34 1.99951 -0.00116 0.00282 -0.01133 -0.00861 1.99091 A35 1.99950 -0.00116 0.00282 -0.01133 -0.00861 1.99089 A36 1.81111 -0.00026 -0.00335 -0.00549 -0.00909 1.80202 D1 -0.00015 0.00000 0.00000 0.00007 0.00008 -0.00007 D2 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D3 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D4 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D5 0.00013 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 -0.00005 -3.14154 D8 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D10 2.16068 -0.00113 0.00246 -0.00520 -0.00279 2.15790 D11 -2.16062 0.00113 -0.00246 0.00519 0.00278 -2.15784 D12 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D13 -0.98089 -0.00113 0.00245 -0.00523 -0.00282 -0.98370 D14 0.98100 0.00112 -0.00246 0.00517 0.00275 0.98375 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 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D20 2.16058 -0.00112 0.00245 -0.00520 -0.00279 2.15780 D21 -2.16043 0.00112 -0.00245 0.00519 0.00279 -2.15764 D22 -3.14145 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D23 -0.98094 -0.00112 0.00245 -0.00524 -0.00284 -0.98378 D24 0.98123 0.00112 -0.00245 0.00515 0.00274 0.98397 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 0.00000 0.00004 0.00004 -0.00002 D33 -0.00005 0.00000 0.00000 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 -2.03181 0.00334 0.00382 0.02628 0.02992 -2.00188 D38 2.15501 0.00225 0.00373 0.01365 0.01724 2.17225 D39 0.06456 0.00442 0.00390 0.03891 0.04260 0.10716 D40 2.03185 -0.00334 -0.00382 -0.02628 -0.02993 2.00192 D41 -0.06452 -0.00442 -0.00390 -0.03892 -0.04261 -0.10714 D42 -2.15498 -0.00225 -0.00373 -0.01366 -0.01725 -2.17222 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.09635 -0.00109 -0.00009 -0.01263 -0.01269 -2.10904 D45 2.09638 0.00109 0.00009 0.01263 0.01268 2.10906 D46 2.03185 -0.00334 -0.00381 -0.02628 -0.02992 2.00193 D47 -0.06449 -0.00443 -0.00390 -0.03893 -0.04262 -0.10711 D48 -2.15501 -0.00225 -0.00372 -0.01365 -0.01723 -2.17223 D49 -2.03194 0.00334 0.00381 0.02629 0.02992 -2.00202 D50 2.15491 0.00225 0.00372 0.01364 0.01722 2.17213 D51 0.06439 0.00443 0.00390 0.03892 0.04261 0.10701 D52 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D53 -2.09639 -0.00109 -0.00009 -0.01264 -0.01270 -2.10909 D54 2.09628 0.00109 0.00009 0.01264 0.01270 2.10898 Item Value Threshold Converged? Maximum Force 0.023975 0.000450 NO RMS Force 0.006094 0.000300 NO Maximum Displacement 0.065388 0.001800 NO RMS Displacement 0.014470 0.001200 NO Predicted change in Energy=-5.499499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392434 -0.415286 -0.000003 2 6 0 -2.970819 -0.415322 -0.000044 3 6 0 -2.269906 0.780181 0.000020 4 6 0 -2.986545 1.997947 0.000188 5 6 0 -4.376638 1.997973 0.000283 6 6 0 -5.093319 0.780230 0.000191 7 1 0 -1.181393 0.794084 -0.000050 8 1 0 -2.435168 2.937027 0.000236 9 1 0 -4.927980 2.937072 0.000430 10 1 0 -6.181831 0.794168 0.000277 11 16 0 -3.681875 -2.915451 -0.000364 12 8 0 -3.681859 -3.664461 -1.236872 13 8 0 -3.681870 -3.664843 1.235912 14 6 0 -5.012996 -1.773830 -0.000189 15 1 0 -5.702050 -1.874558 0.879019 16 1 0 -5.702055 -1.874306 -0.879424 17 6 0 -2.350318 -1.773892 -0.000185 18 1 0 -1.661354 -1.874591 -0.879395 19 1 0 -1.661427 -1.874799 0.879059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421615 0.000000 3 C 2.436034 1.385823 0.000000 4 C 2.792887 2.413321 1.412985 0.000000 5 C 2.413310 2.792906 2.433380 1.390093 0.000000 6 C 1.385820 2.436053 2.823413 2.433379 1.412986 7 H 3.431232 2.159793 1.088601 2.169760 3.414518 8 H 3.881866 3.394873 2.163168 1.088984 2.156647 9 H 3.394866 3.881885 3.423089 2.156647 1.088984 10 H 2.159797 3.431248 3.911950 3.414518 2.169762 11 S 2.599176 2.599277 3.956178 4.962355 4.962301 12 O 3.548507 3.548552 4.824764 5.837520 5.837502 13 O 3.548522 3.548601 4.824863 5.837609 5.837548 14 C 1.493566 2.452760 3.748001 4.281682 3.825107 15 H 2.148779 3.218967 4.427177 4.810677 4.186334 16 H 2.148774 3.218943 4.427117 4.810619 4.186306 17 C 2.452763 1.493563 2.555338 3.825121 4.281697 18 H 3.218959 2.148818 2.862083 4.186448 4.810754 19 H 3.218901 2.148814 2.862145 4.186468 4.810715 6 7 8 9 10 6 C 0.000000 7 H 3.911951 0.000000 8 H 3.423089 2.482771 0.000000 9 H 2.163171 4.316169 2.492812 0.000000 10 H 1.088601 5.000437 4.316170 2.482776 0.000000 11 S 3.956037 4.473596 5.983792 5.983712 4.473372 12 O 4.824709 5.259342 6.831128 6.831103 5.259256 13 O 4.824714 5.259469 6.831240 6.831141 5.259218 14 C 2.555322 4.612522 5.370043 4.711669 2.821487 15 H 2.861956 5.322664 5.881847 4.952060 2.850347 16 H 2.861964 5.322592 5.881774 4.952039 2.850406 17 C 3.748011 2.821504 4.711682 5.370058 4.612529 18 H 4.427204 2.850515 4.952192 5.881925 5.322669 19 H 4.427129 2.850649 4.952239 5.881876 5.322565 11 12 13 14 15 11 S 0.000000 12 O 1.445672 0.000000 13 O 1.445672 2.472784 0.000000 14 C 1.753619 2.622174 2.622169 0.000000 15 H 2.436777 3.429566 2.722796 1.121584 0.000000 16 H 2.436771 2.722796 3.429550 1.121584 1.758443 17 C 1.753910 2.622336 2.622339 2.662677 3.466589 18 H 2.436922 2.722841 3.429579 3.466505 4.406727 19 H 2.436914 3.429606 2.722828 3.466451 4.040623 16 17 18 19 16 H 0.000000 17 C 3.466595 0.000000 18 H 4.040701 1.121526 0.000000 19 H 4.406692 1.121527 1.758453 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 0.701143 -0.710761 -0.000131 2 6 0 0.701193 0.710854 -0.000090 3 6 0 1.896738 1.411694 -0.000154 4 6 0 3.114461 0.694981 -0.000321 5 6 0 3.114403 -0.695112 -0.000417 6 6 0 1.896616 -1.411719 -0.000325 7 1 0 1.910708 2.500206 -0.000084 8 1 0 4.053574 1.246301 -0.000370 9 1 0 4.053469 -1.246511 -0.000564 10 1 0 1.910489 -2.500231 -0.000411 11 16 0 -1.798979 -0.000051 0.000230 12 8 0 -2.547989 0.000011 1.236738 13 8 0 -2.548371 0.000000 -1.236046 14 6 0 -0.657439 -1.331241 0.000055 15 1 0 -0.758209 -2.020289 -0.879153 16 1 0 -0.757956 -2.020294 0.879290 17 6 0 -0.657339 1.331437 0.000051 18 1 0 -0.757996 2.020407 0.879261 19 1 0 -0.758204 2.020334 -0.879192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5486434 0.6766842 0.6008525 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 341.2213742193 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 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) = -0.100274032926 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.000655324 -0.002681584 0.000000826 2 6 -0.000644297 -0.002688792 -0.000002869 3 6 -0.001403568 0.006999964 0.000002542 4 6 0.003280339 -0.004525887 -0.000001530 5 6 -0.003281228 -0.004525952 0.000000393 6 6 0.001405011 0.007003208 0.000000401 7 1 -0.000408339 -0.000259162 0.000000371 8 1 -0.000133535 0.000085778 0.000000318 9 1 0.000133417 0.000085494 -0.000000111 10 1 0.000408674 -0.000258687 -0.000001050 11 16 0.000095940 -0.012473154 -0.000001885 12 8 -0.000003153 -0.000232849 -0.003912325 13 8 -0.000002663 -0.000233987 0.003912372 14 6 -0.016097598 0.012015991 0.000002483 15 1 0.003443770 -0.002565893 -0.003565899 16 1 0.003443411 -0.002566547 0.003565254 17 6 0.015976738 0.011947134 0.000001719 18 1 -0.003434547 -0.002563246 0.003556810 19 1 -0.003433695 -0.002561830 -0.003557819 ------------------------------------------------------------------- Cartesian Forces: Max 0.016097598 RMS 0.004761739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008896284 RMS 0.001964252 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= -6.61D-03 DEPred=-5.50D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.4270D+00 6.0508D-01 Trust test= 1.20D+00 RLast= 2.02D-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 --- 0.05695 0.06840 0.08057 0.08172 0.08621 Eigenvalues --- 0.09034 0.09713 0.09929 0.11940 0.12369 Eigenvalues --- 0.12454 0.15455 0.16000 0.16000 0.16001 Eigenvalues --- 0.16031 0.21995 0.22000 0.22626 0.24089 Eigenvalues --- 0.24661 0.28653 0.33654 0.33672 0.33804 Eigenvalues --- 0.33846 0.35249 0.36192 0.37230 0.37230 Eigenvalues --- 0.37230 0.38060 0.39757 0.41947 0.43039 Eigenvalues --- 0.45332 0.47528 0.47670 0.51316 0.59254 Eigenvalues --- 1.11805 RFO step: Lambda=-1.36233437D-03 EMin= 1.62217002D-02 Quartic linear search produced a step of 0.35223. Iteration 1 RMS(Cart)= 0.00893043 RMS(Int)= 0.00025053 Iteration 2 RMS(Cart)= 0.00019266 RMS(Int)= 0.00018243 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68646 0.00296 -0.00376 0.00348 -0.00032 2.68615 R2 2.61882 0.00227 0.00919 -0.00037 0.00882 2.62764 R3 2.82243 0.00093 -0.01704 0.00837 -0.00869 2.81374 R4 2.61883 0.00226 0.00919 -0.00038 0.00881 2.62764 R5 2.82243 0.00092 -0.01706 0.00832 -0.00875 2.81368 R6 2.67016 -0.00503 0.00109 -0.01573 -0.01464 2.65552 R7 2.05716 -0.00041 -0.00003 -0.00243 -0.00245 2.05470 R8 2.62689 0.00078 0.00358 -0.00111 0.00248 2.62937 R9 2.05788 0.00001 -0.00076 -0.00034 -0.00109 2.05679 R10 2.67016 -0.00503 0.00109 -0.01573 -0.01464 2.65552 R11 2.05788 0.00001 -0.00076 -0.00034 -0.00109 2.05679 R12 2.05716 -0.00041 -0.00003 -0.00243 -0.00246 2.05470 R13 2.73192 0.00347 0.00964 -0.01135 -0.00171 2.73021 R14 2.73192 0.00347 0.00964 -0.01135 -0.00171 2.73021 R15 3.31386 0.00890 0.02186 0.01915 0.04103 3.35489 R16 3.31441 0.00879 0.02182 0.01905 0.04088 3.35529 R17 2.11949 -0.00468 -0.01263 -0.00895 -0.02158 2.09791 R18 2.11949 -0.00468 -0.01263 -0.00895 -0.02158 2.09791 R19 2.11938 -0.00467 -0.01261 -0.00892 -0.02153 2.09785 R20 2.11938 -0.00467 -0.01261 -0.00892 -0.02153 2.09785 A1 2.10108 -0.00130 0.00000 -0.00336 -0.00334 2.09774 A2 1.99925 0.00178 0.00579 0.00559 0.01132 2.01058 A3 2.18285 -0.00049 -0.00579 -0.00223 -0.00798 2.17487 A4 2.10105 -0.00130 0.00001 -0.00335 -0.00333 2.09772 A5 1.99926 0.00179 0.00578 0.00559 0.01132 2.01058 A6 2.18288 -0.00049 -0.00579 -0.00224 -0.00799 2.17489 A7 2.07940 0.00049 -0.00019 0.00226 0.00206 2.08146 A8 2.11385 -0.00051 0.00177 -0.00435 -0.00257 2.11128 A9 2.08993 0.00002 -0.00158 0.00208 0.00051 2.09044 A10 2.10273 0.00081 0.00019 0.00109 0.00127 2.10400 A11 2.07877 -0.00024 -0.00089 0.00107 0.00019 2.07896 A12 2.10169 -0.00057 0.00070 -0.00216 -0.00146 2.10023 A13 2.10272 0.00081 0.00019 0.00109 0.00127 2.10400 A14 2.10169 -0.00057 0.00069 -0.00216 -0.00147 2.10023 A15 2.07877 -0.00024 -0.00088 0.00107 0.00019 2.07896 A16 2.07939 0.00049 -0.00019 0.00227 0.00206 2.08146 A17 2.11386 -0.00051 0.00177 -0.00434 -0.00257 2.11129 A18 2.08994 0.00002 -0.00157 0.00208 0.00051 2.09044 A19 2.05202 0.00137 0.02060 0.00754 0.02826 2.08027 A20 1.91493 -0.00036 -0.00386 -0.00323 -0.00729 1.90765 A21 1.91484 -0.00035 -0.00386 -0.00319 -0.00725 1.90759 A22 1.91493 -0.00036 -0.00386 -0.00322 -0.00728 1.90765 A23 1.91484 -0.00035 -0.00387 -0.00319 -0.00726 1.90759 A24 1.72396 -0.00024 -0.00989 0.00468 -0.00546 1.71850 A25 1.85123 -0.00168 -0.00085 -0.00795 -0.00862 1.84261 A26 1.91437 0.00238 0.00549 0.02209 0.02737 1.94174 A27 1.91436 0.00238 0.00549 0.02208 0.02736 1.94172 A28 1.99101 -0.00149 -0.00302 -0.02030 -0.02338 1.96763 A29 1.99100 -0.00149 -0.00302 -0.02030 -0.02338 1.96762 A30 1.80188 0.00030 -0.00320 0.00801 0.00376 1.80564 A31 1.85108 -0.00165 -0.00083 -0.00790 -0.00856 1.84252 A32 1.91448 0.00237 0.00549 0.02205 0.02734 1.94182 A33 1.91448 0.00236 0.00549 0.02205 0.02733 1.94180 A34 1.99091 -0.00149 -0.00303 -0.02027 -0.02337 1.96754 A35 1.99089 -0.00149 -0.00303 -0.02027 -0.02337 1.96753 A36 1.80202 0.00030 -0.00320 0.00797 0.00373 1.80575 D1 -0.00007 0.00000 0.00003 0.00004 0.00007 0.00000 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 -3.14154 0.00000 -0.00002 -0.00002 -0.00004 -3.14157 D8 0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00002 D9 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D10 2.15790 -0.00146 -0.00098 -0.01666 -0.01795 2.13994 D11 -2.15784 0.00146 0.00098 0.01663 0.01792 -2.13992 D12 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D13 -0.98370 -0.00146 -0.00099 -0.01666 -0.01797 -1.00167 D14 0.98375 0.00146 0.00097 0.01663 0.01791 1.00166 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 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D19 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D20 2.15780 -0.00145 -0.00098 -0.01662 -0.01792 2.13988 D21 -2.15764 0.00145 0.00098 0.01660 0.01789 -2.13975 D22 -3.14150 0.00000 -0.00002 -0.00004 -0.00006 -3.14156 D23 -0.98378 -0.00145 -0.00100 -0.01665 -0.01796 -1.00173 D24 0.98397 0.00145 0.00096 0.01657 0.01785 1.00182 D25 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D26 -3.14159 0.00000 0.00000 0.00000 0.00001 -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 -2.00188 0.00062 0.01054 0.00246 0.01293 -1.98895 D38 2.17225 -0.00029 0.00607 -0.00742 -0.00130 2.17094 D39 0.10716 0.00153 0.01501 0.01233 0.02715 0.13431 D40 2.00192 -0.00062 -0.01054 -0.00245 -0.01293 1.98899 D41 -0.10714 -0.00154 -0.01501 -0.01233 -0.02716 -0.13430 D42 -2.17222 0.00029 -0.00608 0.00742 0.00130 -2.17092 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.10904 -0.00091 -0.00447 -0.00988 -0.01423 -2.12327 D45 2.10906 0.00091 0.00447 0.00988 0.01423 2.12329 D46 2.00193 -0.00063 -0.01054 -0.00248 -0.01295 1.98898 D47 -0.10711 -0.00154 -0.01501 -0.01236 -0.02719 -0.13430 D48 -2.17223 0.00029 -0.00607 0.00740 0.00129 -2.17095 D49 -2.00202 0.00063 0.01054 0.00248 0.01295 -1.98906 D50 2.17213 -0.00029 0.00606 -0.00740 -0.00129 2.17084 D51 0.10701 0.00154 0.01501 0.01236 0.02719 0.13419 D52 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D53 -2.10909 -0.00091 -0.00447 -0.00988 -0.01424 -2.12333 D54 2.10898 0.00091 0.00447 0.00988 0.01424 2.12322 Item Value Threshold Converged? Maximum Force 0.008896 0.000450 NO RMS Force 0.001964 0.000300 NO Maximum Displacement 0.028318 0.001800 NO RMS Displacement 0.008882 0.001200 NO Predicted change in Energy=-1.142417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392361 -0.415422 -0.000008 2 6 0 -2.970914 -0.415463 -0.000061 3 6 0 -2.271637 0.786394 0.000048 4 6 0 -2.985882 1.996581 0.000212 5 6 0 -4.377286 1.996616 0.000272 6 6 0 -5.091588 0.786464 0.000158 7 1 0 -1.184434 0.801105 0.000009 8 1 0 -2.436165 2.935964 0.000290 9 1 0 -4.926953 2.936027 0.000401 10 1 0 -6.178789 0.801227 0.000203 11 16 0 -3.681847 -2.922086 -0.000361 12 8 0 -3.681869 -3.653104 -1.246541 13 8 0 -3.681819 -3.653471 1.245604 14 6 0 -5.026314 -1.762688 -0.000164 15 1 0 -5.702148 -1.889530 0.871399 16 1 0 -5.702190 -1.889291 -0.871731 17 6 0 -2.337053 -1.762737 -0.000214 18 1 0 -1.661277 -1.889524 -0.871791 19 1 0 -1.661313 -1.889720 0.871366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421447 0.000000 3 C 2.437587 1.390485 0.000000 4 C 2.792121 2.412091 1.405240 0.000000 5 C 2.412085 2.792133 2.428661 1.391404 0.000000 6 C 1.390485 2.437599 2.819951 2.428659 1.405239 7 H 3.430850 2.161376 1.087303 2.162031 3.409333 8 H 3.880527 3.393820 2.155857 1.088406 2.156461 9 H 3.393818 3.880538 3.416376 2.156459 1.088406 10 H 2.161379 3.430860 3.907180 3.409330 2.162029 11 S 2.605417 2.605492 3.967558 4.967661 4.967622 12 O 3.541359 3.541396 4.822020 5.827326 5.827305 13 O 3.541381 3.541435 4.822077 5.827385 5.827350 14 C 1.488967 2.457577 3.753140 4.277320 3.814919 15 H 2.155897 3.223656 4.437142 4.820678 4.197173 16 H 2.155886 3.223639 4.437114 4.820645 4.197146 17 C 2.457549 1.488935 2.549971 3.814899 4.277299 18 H 3.223632 2.155903 2.879788 4.197235 4.820714 19 H 3.223579 2.155892 2.879805 4.197228 4.820676 6 7 8 9 10 6 C 0.000000 7 H 3.907182 0.000000 8 H 3.416376 2.474763 0.000000 9 H 2.155859 4.308636 2.490788 0.000000 10 H 1.087301 4.994355 4.308636 2.474766 0.000000 11 S 3.967458 4.483216 5.989030 5.988972 4.483055 12 O 4.821963 5.256523 6.820717 6.820685 5.256428 13 O 4.821992 5.256585 6.820785 6.820731 5.256445 14 C 2.549987 4.618774 5.365277 4.699765 2.811024 15 H 2.879721 5.329970 5.891593 4.964431 2.868160 16 H 2.879704 5.329942 5.891556 4.964404 2.868153 17 C 3.753118 2.811017 4.699746 5.365256 4.618750 18 H 4.437144 2.868257 4.964505 5.891630 5.329956 19 H 4.437088 2.868312 4.964513 5.891588 5.329888 11 12 13 14 15 11 S 0.000000 12 O 1.444767 0.000000 13 O 1.444767 2.492144 0.000000 14 C 1.775330 2.633374 2.633375 0.000000 15 H 2.430587 3.417219 2.707996 1.110164 0.000000 16 H 2.430584 2.707991 3.417212 1.110165 1.743130 17 C 1.775545 2.633505 2.633502 2.689261 3.478455 18 H 2.430695 2.708033 3.417230 3.478404 4.400836 19 H 2.430688 3.417264 2.708010 3.478352 4.040835 16 17 18 19 16 H 0.000000 17 C 3.478463 0.000000 18 H 4.040914 1.110133 0.000000 19 H 4.400804 1.110135 1.743157 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 0.698529 -0.710690 -0.000125 2 6 0 0.698569 0.710757 -0.000071 3 6 0 1.900466 1.409965 -0.000180 4 6 0 3.110612 0.695652 -0.000344 5 6 0 3.110568 -0.695752 -0.000404 6 6 0 1.900375 -1.409986 -0.000291 7 1 0 1.915238 2.497168 -0.000142 8 1 0 4.050026 1.245316 -0.000423 9 1 0 4.049948 -1.245472 -0.000533 10 1 0 1.915076 -2.497187 -0.000336 11 16 0 -1.808095 -0.000033 0.000228 12 8 0 -2.539112 -0.000014 1.246408 13 8 0 -2.539479 0.000036 -1.245736 14 6 0 -0.648773 -1.344566 0.000032 15 1 0 -0.775654 -2.020394 -0.871532 16 1 0 -0.775415 -2.020436 0.871599 17 6 0 -0.648669 1.344695 0.000081 18 1 0 -0.775418 2.020478 0.871659 19 1 0 -0.775613 2.020441 -0.871498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5303171 0.6768474 0.6009763 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 341.1278080505 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 -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) = -0.101539633699 A.U. after 16 cycles NFock= 15 Conv=0.54D-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 0.001177996 0.000097765 -0.000001068 2 6 -0.001181452 0.000102541 0.000001295 3 6 -0.000746622 0.001677135 0.000000213 4 6 0.002572506 -0.000737588 -0.000000192 5 6 -0.002571736 -0.000736658 -0.000000539 6 6 0.000747899 0.001674028 0.000000590 7 1 0.000466224 -0.000669584 -0.000000191 8 1 -0.000070525 0.000789887 0.000000267 9 1 0.000070178 0.000789750 0.000000229 10 1 -0.000466662 -0.000669392 -0.000000118 11 16 0.000064445 0.001315892 0.000000202 12 8 -0.000001565 -0.001476127 -0.001198756 13 8 -0.000001558 -0.001476400 0.001198370 14 6 -0.003440452 0.001020497 -0.000000132 15 1 0.000336581 -0.000665343 0.000481206 16 1 0.000336039 -0.000665692 -0.000481185 17 6 0.003370156 0.000957447 0.000000231 18 1 -0.000331109 -0.000663882 -0.000484355 19 1 -0.000330342 -0.000664277 0.000483932 ------------------------------------------------------------------- Cartesian Forces: Max 0.003440452 RMS 0.001057205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163099 RMS 0.000558932 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= -1.27D-03 DEPred=-1.14D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4270D+00 4.2228D-01 Trust test= 1.11D+00 RLast= 1.41D-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 0.02189 0.02224 0.02240 0.04416 Eigenvalues --- 0.05673 0.06835 0.07397 0.08070 0.08344 Eigenvalues --- 0.09090 0.09639 0.09921 0.12286 0.12354 Eigenvalues --- 0.12413 0.15363 0.16000 0.16000 0.16001 Eigenvalues --- 0.16094 0.21753 0.22000 0.22735 0.24100 Eigenvalues --- 0.24663 0.29105 0.33654 0.33660 0.33804 Eigenvalues --- 0.33840 0.35295 0.36930 0.37230 0.37230 Eigenvalues --- 0.37230 0.37939 0.39757 0.41943 0.43184 Eigenvalues --- 0.45281 0.47664 0.47921 0.51354 0.56489 Eigenvalues --- 1.11843 RFO step: Lambda=-1.17240321D-04 EMin= 1.61945108D-02 Quartic linear search produced a step of 0.12323. Iteration 1 RMS(Cart)= 0.00307605 RMS(Int)= 0.00003448 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00003216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68615 0.00031 -0.00004 -0.00101 -0.00105 2.68509 R2 2.62764 0.00094 0.00109 0.00143 0.00251 2.63015 R3 2.81374 0.00165 -0.00107 0.00321 0.00214 2.81588 R4 2.62764 0.00095 0.00109 0.00143 0.00252 2.63016 R5 2.81368 0.00166 -0.00108 0.00324 0.00216 2.81584 R6 2.65552 -0.00013 -0.00180 0.00102 -0.00078 2.65474 R7 2.05470 0.00046 -0.00030 0.00160 0.00130 2.05600 R8 2.62937 0.00216 0.00031 0.00496 0.00526 2.63464 R9 2.05679 0.00065 -0.00013 0.00208 0.00195 2.05874 R10 2.65552 -0.00013 -0.00180 0.00102 -0.00078 2.65474 R11 2.05679 0.00065 -0.00013 0.00208 0.00195 2.05874 R12 2.05470 0.00046 -0.00030 0.00160 0.00130 2.05600 R13 2.73021 0.00178 -0.00021 0.00338 0.00317 2.73338 R14 2.73021 0.00178 -0.00021 0.00338 0.00317 2.73338 R15 3.35489 0.00157 0.00506 0.00122 0.00627 3.36116 R16 3.35529 0.00149 0.00504 0.00116 0.00619 3.36149 R17 2.09791 0.00025 -0.00266 0.00144 -0.00122 2.09669 R18 2.09791 0.00025 -0.00266 0.00144 -0.00121 2.09669 R19 2.09785 0.00025 -0.00265 0.00146 -0.00120 2.09665 R20 2.09785 0.00025 -0.00265 0.00146 -0.00119 2.09666 A1 2.09774 -0.00012 -0.00041 -0.00033 -0.00074 2.09700 A2 2.01058 0.00030 0.00140 0.00130 0.00268 2.01326 A3 2.17487 -0.00018 -0.00098 -0.00097 -0.00195 2.17292 A4 2.09772 -0.00013 -0.00041 -0.00033 -0.00074 2.09698 A5 2.01058 0.00030 0.00139 0.00130 0.00269 2.01326 A6 2.17489 -0.00018 -0.00098 -0.00097 -0.00195 2.17294 A7 2.08146 0.00042 0.00025 0.00187 0.00213 2.08359 A8 2.11128 -0.00090 -0.00032 -0.00554 -0.00586 2.10542 A9 2.09044 0.00049 0.00006 0.00367 0.00373 2.09418 A10 2.10400 -0.00029 0.00016 -0.00154 -0.00139 2.10261 A11 2.07896 0.00062 0.00002 0.00390 0.00392 2.08288 A12 2.10023 -0.00033 -0.00018 -0.00235 -0.00254 2.09769 A13 2.10400 -0.00029 0.00016 -0.00154 -0.00139 2.10261 A14 2.10023 -0.00033 -0.00018 -0.00235 -0.00253 2.09769 A15 2.07896 0.00062 0.00002 0.00390 0.00392 2.08288 A16 2.08146 0.00042 0.00025 0.00187 0.00213 2.08358 A17 2.11129 -0.00090 -0.00032 -0.00554 -0.00586 2.10543 A18 2.09044 0.00049 0.00006 0.00367 0.00373 2.09418 A19 2.08027 -0.00045 0.00348 -0.00478 -0.00129 2.07898 A20 1.90765 0.00005 -0.00090 0.00081 -0.00009 1.90756 A21 1.90759 0.00005 -0.00089 0.00083 -0.00007 1.90752 A22 1.90765 0.00005 -0.00090 0.00081 -0.00009 1.90756 A23 1.90759 0.00005 -0.00089 0.00082 -0.00007 1.90751 A24 1.71850 0.00043 -0.00067 0.00298 0.00229 1.72078 A25 1.84261 -0.00052 -0.00106 -0.00279 -0.00384 1.83877 A26 1.94174 0.00054 0.00337 0.00302 0.00634 1.94808 A27 1.94172 0.00054 0.00337 0.00303 0.00635 1.94807 A28 1.96763 -0.00040 -0.00288 -0.00388 -0.00676 1.96087 A29 1.96762 -0.00040 -0.00288 -0.00388 -0.00676 1.96086 A30 1.80564 0.00030 0.00046 0.00475 0.00503 1.81067 A31 1.84252 -0.00051 -0.00105 -0.00279 -0.00382 1.83870 A32 1.94182 0.00054 0.00337 0.00301 0.00633 1.94815 A33 1.94180 0.00054 0.00337 0.00301 0.00633 1.94813 A34 1.96754 -0.00041 -0.00288 -0.00386 -0.00674 1.96080 A35 1.96753 -0.00041 -0.00288 -0.00386 -0.00674 1.96079 A36 1.80575 0.00030 0.00046 0.00472 0.00500 1.81075 D1 0.00000 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 -0.00002 D5 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D6 -3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D7 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 2.13994 -0.00051 -0.00221 -0.00477 -0.00705 2.13289 D11 -2.13992 0.00051 0.00221 0.00476 0.00703 -2.13289 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.00167 -0.00051 -0.00221 -0.00476 -0.00704 -1.00871 D14 1.00166 0.00051 0.00221 0.00477 0.00704 1.00869 D15 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D16 3.14159 0.00000 -0.00001 0.00001 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 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D20 2.13988 -0.00051 -0.00221 -0.00476 -0.00703 2.13285 D21 -2.13975 0.00051 0.00220 0.00473 0.00700 -2.13275 D22 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D23 -1.00173 -0.00051 -0.00221 -0.00475 -0.00702 -1.00876 D24 1.00182 0.00051 0.00220 0.00474 0.00701 1.00883 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 -0.00001 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 -1.98895 -0.00026 0.00159 -0.00251 -0.00092 -1.98987 D38 2.17094 -0.00034 -0.00016 -0.00211 -0.00226 2.16868 D39 0.13431 -0.00017 0.00335 -0.00291 0.00042 0.13474 D40 1.98899 0.00026 -0.00159 0.00251 0.00092 1.98992 D41 -0.13430 0.00017 -0.00335 0.00291 -0.00042 -0.13471 D42 -2.17092 0.00034 0.00016 0.00212 0.00226 -2.16866 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.12327 -0.00008 -0.00175 0.00040 -0.00134 -2.12460 D45 2.12329 0.00008 0.00175 -0.00040 0.00134 2.12463 D46 1.98898 0.00026 -0.00160 0.00251 0.00091 1.98989 D47 -0.13430 0.00017 -0.00335 0.00290 -0.00043 -0.13473 D48 -2.17095 0.00034 0.00016 0.00211 0.00225 -2.16869 D49 -1.98906 -0.00026 0.00160 -0.00250 -0.00090 -1.98997 D50 2.17084 -0.00034 -0.00016 -0.00210 -0.00225 2.16859 D51 0.13419 -0.00017 0.00335 -0.00290 0.00044 0.13463 D52 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 D53 -2.12333 -0.00009 -0.00175 0.00040 -0.00134 -2.12466 D54 2.12322 0.00009 0.00175 -0.00039 0.00135 2.12456 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.010549 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-7.376016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392088 -0.414436 -0.000012 2 6 0 -2.971199 -0.414482 -0.000059 3 6 0 -2.272136 0.789042 0.000055 4 6 0 -2.984488 1.999864 0.000217 5 6 0 -4.378678 1.999902 0.000267 6 6 0 -5.091094 0.789117 0.000150 7 1 0 -1.184185 0.798186 0.000021 8 1 0 -2.436634 2.941527 0.000305 9 1 0 -4.926480 2.941595 0.000395 10 1 0 -6.179043 0.798319 0.000187 11 16 0 -3.681833 -2.921037 -0.000360 12 8 0 -3.681873 -3.653708 -1.247511 13 8 0 -3.681809 -3.654072 1.246578 14 6 0 -5.030146 -1.761016 -0.000160 15 1 0 -5.701935 -1.895105 0.872627 16 1 0 -5.701988 -1.894874 -0.872943 17 6 0 -2.333235 -1.761084 -0.000219 18 1 0 -1.661485 -1.895097 -0.873021 19 1 0 -1.661508 -1.895296 0.872573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420890 0.000000 3 C 2.437736 1.391818 0.000000 4 C 2.794670 2.414383 1.404826 0.000000 5 C 2.414375 2.794682 2.429753 1.394189 0.000000 6 C 1.391815 2.437746 2.818957 2.429752 1.404826 7 H 3.429445 2.159625 1.087990 2.164514 3.413049 8 H 3.884107 3.398317 2.158762 1.089438 2.158284 9 H 3.398311 3.884119 3.417459 2.158284 1.089437 10 H 2.159626 3.429454 3.906918 3.413047 2.164513 11 S 2.605285 2.605344 3.968870 4.970066 4.970033 12 O 3.543098 3.543131 4.825123 5.831471 5.831448 13 O 3.543124 3.543164 4.825169 5.831523 5.831495 14 C 1.490099 2.460166 3.756250 4.281230 3.816925 15 H 2.160920 3.226569 4.441795 4.828705 4.205128 16 H 2.160912 3.226561 4.441780 4.828684 4.205106 17 C 2.460150 1.490079 2.550857 3.816918 4.281220 18 H 3.226561 2.160934 2.887864 4.205188 4.828746 19 H 3.226518 2.160923 2.887875 4.205182 4.828716 6 7 8 9 10 6 C 0.000000 7 H 3.906919 0.000000 8 H 3.417459 2.482446 0.000000 9 H 2.158763 4.312652 2.489846 0.000000 10 H 1.087989 4.994858 4.312652 2.482447 0.000000 11 S 3.968786 4.480052 5.993345 5.993296 4.479919 12 O 4.825066 5.254916 6.826770 6.826737 5.254822 13 O 4.825101 5.254963 6.826828 6.826785 5.254851 14 C 2.550862 4.619625 5.370309 4.703753 2.805381 15 H 2.887800 5.331540 5.900521 4.975518 2.871118 16 H 2.887783 5.331527 5.900497 4.975496 2.871102 17 C 3.756237 2.805384 4.703748 5.370299 4.619609 18 H 4.441808 2.871201 4.975590 5.900563 5.331540 19 H 4.441763 2.871242 4.975593 5.900530 5.331487 11 12 13 14 15 11 S 0.000000 12 O 1.446442 0.000000 13 O 1.446442 2.494089 0.000000 14 C 1.778651 2.637424 2.637429 0.000000 15 H 2.428056 3.415892 2.704573 1.109521 0.000000 16 H 2.428053 2.704563 3.415886 1.109522 1.745570 17 C 1.778822 2.637535 2.637529 2.696911 3.482522 18 H 2.428147 2.704612 3.415904 3.482491 4.401423 19 H 2.428141 3.415940 2.704587 3.482445 4.040427 16 17 18 19 16 H 0.000000 17 C 3.482534 0.000000 18 H 4.040503 1.109501 0.000000 19 H 4.401398 1.109502 1.745594 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 0.698459 -0.710417 -0.000120 2 6 0 0.698490 0.710473 -0.000073 3 6 0 1.902051 1.409470 -0.000187 4 6 0 3.112835 0.697053 -0.000350 5 6 0 3.112797 -0.697136 -0.000399 6 6 0 1.901975 -1.409487 -0.000282 7 1 0 1.911254 2.497421 -0.000153 8 1 0 4.054528 1.244857 -0.000437 9 1 0 4.054461 -1.244989 -0.000527 10 1 0 1.911118 -2.497437 -0.000319 11 16 0 -1.808104 -0.000026 0.000227 12 8 0 -2.540775 -0.000027 1.247379 13 8 0 -2.541139 0.000038 -1.246711 14 6 0 -0.648155 -1.348402 0.000028 15 1 0 -0.782280 -2.020183 -0.872759 16 1 0 -0.782049 -2.020236 0.872811 17 6 0 -0.648078 1.348510 0.000087 18 1 0 -0.782055 2.020267 0.872889 19 1 0 -0.782254 2.020244 -0.872705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5260976 0.6760319 0.6002182 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 340.9655180534 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.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) = -0.101626724496 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 0.000573404 -0.000004915 -0.000000343 2 6 -0.000572984 -0.000000114 0.000000551 3 6 -0.000775965 0.001361351 0.000000169 4 6 0.000855525 -0.001001937 -0.000000115 5 6 -0.000855348 -0.001001281 -0.000000245 6 6 0.000776161 0.001362476 0.000000223 7 1 0.000146280 -0.000235869 -0.000000096 8 1 -0.000215645 0.000057451 0.000000061 9 1 0.000215477 0.000057411 0.000000014 10 1 -0.000146636 -0.000235676 0.000000007 11 16 0.000051056 0.000634464 0.000000137 12 8 -0.000000816 -0.000402868 0.000279723 13 8 -0.000001189 -0.000402676 -0.000279813 14 6 -0.000698243 -0.000060696 -0.000000639 15 1 0.000048667 -0.000005495 0.000443327 16 1 0.000048280 -0.000005842 -0.000442993 17 6 0.000643377 -0.000107333 0.000000476 18 1 -0.000045977 -0.000003930 -0.000444055 19 1 -0.000045420 -0.000004523 0.000443609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362476 RMS 0.000456790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092067 RMS 0.000206386 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= -8.71D-05 DEPred=-7.38D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.4270D+00 1.0386D-01 Trust test= 1.18D+00 RLast= 3.46D-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 --- 0.05678 0.06302 0.06844 0.08040 0.08989 Eigenvalues --- 0.09081 0.09611 0.09910 0.11608 0.12378 Eigenvalues --- 0.12388 0.15114 0.15383 0.16000 0.16000 Eigenvalues --- 0.16013 0.21669 0.22000 0.22713 0.24105 Eigenvalues --- 0.24664 0.28650 0.33654 0.33689 0.33804 Eigenvalues --- 0.33813 0.35309 0.36541 0.37230 0.37230 Eigenvalues --- 0.37230 0.38676 0.39757 0.41939 0.42367 Eigenvalues --- 0.45983 0.46350 0.47664 0.51247 0.60715 Eigenvalues --- 1.11882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.69618060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22085 -0.22085 Iteration 1 RMS(Cart)= 0.00102459 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68509 -0.00040 -0.00023 -0.00117 -0.00141 2.68369 R2 2.63015 0.00012 0.00056 0.00025 0.00081 2.63096 R3 2.81588 0.00027 0.00047 0.00011 0.00059 2.81646 R4 2.63016 0.00012 0.00056 0.00025 0.00080 2.63096 R5 2.81584 0.00028 0.00048 0.00012 0.00059 2.81644 R6 2.65474 -0.00109 -0.00017 -0.00285 -0.00302 2.65172 R7 2.05600 0.00014 0.00029 0.00036 0.00065 2.05665 R8 2.63464 0.00009 0.00116 -0.00034 0.00082 2.63546 R9 2.05874 -0.00006 0.00043 -0.00044 -0.00001 2.05873 R10 2.65474 -0.00109 -0.00017 -0.00284 -0.00302 2.65172 R11 2.05874 -0.00006 0.00043 -0.00044 -0.00001 2.05873 R12 2.05600 0.00014 0.00029 0.00037 0.00065 2.05665 R13 2.73338 -0.00004 0.00070 -0.00025 0.00045 2.73383 R14 2.73338 -0.00004 0.00070 -0.00025 0.00045 2.73383 R15 3.36116 0.00033 0.00139 0.00036 0.00174 3.36291 R16 3.36149 0.00027 0.00137 0.00030 0.00167 3.36316 R17 2.09669 0.00032 -0.00027 0.00078 0.00051 2.09720 R18 2.09669 0.00032 -0.00027 0.00078 0.00051 2.09720 R19 2.09665 0.00032 -0.00026 0.00078 0.00052 2.09717 R20 2.09666 0.00032 -0.00026 0.00078 0.00052 2.09717 A1 2.09700 -0.00011 -0.00016 -0.00030 -0.00046 2.09654 A2 2.01326 0.00012 0.00059 0.00051 0.00111 2.01437 A3 2.17292 -0.00001 -0.00043 -0.00022 -0.00065 2.17228 A4 2.09698 -0.00011 -0.00016 -0.00029 -0.00045 2.09653 A5 2.01326 0.00013 0.00059 0.00051 0.00111 2.01437 A6 2.17294 -0.00002 -0.00043 -0.00022 -0.00065 2.17229 A7 2.08359 0.00006 0.00047 0.00008 0.00055 2.08414 A8 2.10542 -0.00027 -0.00129 -0.00129 -0.00259 2.10283 A9 2.09418 0.00022 0.00082 0.00121 0.00204 2.09621 A10 2.10261 0.00005 -0.00031 0.00021 -0.00010 2.10252 A11 2.08288 0.00020 0.00087 0.00117 0.00204 2.08492 A12 2.09769 -0.00025 -0.00056 -0.00139 -0.00194 2.09575 A13 2.10261 0.00005 -0.00031 0.00021 -0.00010 2.10251 A14 2.09769 -0.00025 -0.00056 -0.00138 -0.00194 2.09575 A15 2.08288 0.00020 0.00087 0.00117 0.00204 2.08492 A16 2.08358 0.00006 0.00047 0.00008 0.00055 2.08413 A17 2.10543 -0.00027 -0.00129 -0.00129 -0.00259 2.10284 A18 2.09418 0.00022 0.00082 0.00121 0.00203 2.09621 A19 2.07898 -0.00038 -0.00028 -0.00274 -0.00303 2.07596 A20 1.90756 0.00011 -0.00002 0.00072 0.00069 1.90825 A21 1.90752 0.00011 -0.00002 0.00072 0.00071 1.90823 A22 1.90756 0.00011 -0.00002 0.00072 0.00070 1.90826 A23 1.90751 0.00011 -0.00002 0.00073 0.00071 1.90822 A24 1.72078 0.00000 0.00050 0.00047 0.00098 1.72176 A25 1.83877 -0.00013 -0.00085 -0.00076 -0.00160 1.83717 A26 1.94808 0.00002 0.00140 -0.00047 0.00092 1.94901 A27 1.94807 0.00002 0.00140 -0.00046 0.00093 1.94900 A28 1.96087 -0.00004 -0.00149 -0.00034 -0.00183 1.95904 A29 1.96086 -0.00004 -0.00149 -0.00034 -0.00183 1.95903 A30 1.81067 0.00018 0.00111 0.00234 0.00343 1.81410 A31 1.83870 -0.00012 -0.00084 -0.00074 -0.00159 1.83711 A32 1.94815 0.00001 0.00140 -0.00048 0.00091 1.94905 A33 1.94813 0.00001 0.00140 -0.00048 0.00091 1.94904 A34 1.96080 -0.00004 -0.00149 -0.00032 -0.00181 1.95899 A35 1.96079 -0.00004 -0.00149 -0.00032 -0.00181 1.95898 A36 1.81075 0.00018 0.00110 0.00232 0.00341 1.81416 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 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D10 2.13289 -0.00012 -0.00156 -0.00117 -0.00273 2.13016 D11 -2.13289 0.00012 0.00155 0.00116 0.00272 -2.13017 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.00871 -0.00012 -0.00156 -0.00117 -0.00273 -1.01144 D14 1.00869 0.00012 0.00155 0.00116 0.00272 1.01142 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 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 D20 2.13285 -0.00012 -0.00155 -0.00115 -0.00271 2.13014 D21 -2.13275 0.00012 0.00155 0.00114 0.00269 -2.13006 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 -1.00876 -0.00012 -0.00155 -0.00115 -0.00271 -1.01146 D24 1.00883 0.00012 0.00155 0.00114 0.00270 1.01153 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 -1.98987 -0.00016 -0.00020 -0.00125 -0.00145 -1.99132 D38 2.16868 -0.00008 -0.00050 0.00002 -0.00048 2.16820 D39 0.13474 -0.00025 0.00009 -0.00250 -0.00241 0.13233 D40 1.98992 0.00016 0.00020 0.00125 0.00145 1.99137 D41 -0.13471 0.00025 -0.00009 0.00251 0.00242 -0.13230 D42 -2.16866 0.00008 0.00050 -0.00001 0.00049 -2.16817 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D44 -2.12460 0.00009 -0.00030 0.00126 0.00097 -2.12364 D45 2.12463 -0.00009 0.00030 -0.00126 -0.00096 2.12367 D46 1.98989 0.00016 0.00020 0.00124 0.00144 1.99134 D47 -0.13473 0.00025 -0.00010 0.00250 0.00241 -0.13233 D48 -2.16869 0.00008 0.00050 -0.00002 0.00048 -2.16821 D49 -1.98997 -0.00016 -0.00020 -0.00124 -0.00144 -1.99140 D50 2.16859 -0.00008 -0.00050 0.00003 -0.00047 2.16812 D51 0.13463 -0.00025 0.00010 -0.00250 -0.00240 0.13223 D52 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D53 -2.12466 0.00009 -0.00030 0.00127 0.00097 -2.12369 D54 2.12456 -0.00009 0.00030 -0.00126 -0.00096 2.12361 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.001024 0.001200 YES Predicted change in Energy=-1.192803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391723 -0.414055 -0.000014 2 6 0 -2.971578 -0.414104 -0.000056 3 6 0 -2.272847 0.790103 0.000059 4 6 0 -2.984268 1.999620 0.000220 5 6 0 -4.378894 1.999663 0.000265 6 6 0 -5.090389 0.790189 0.000147 7 1 0 -1.184534 0.796926 0.000026 8 1 0 -2.438246 2.942339 0.000310 9 1 0 -4.924858 2.942415 0.000391 10 1 0 -6.178701 0.797080 0.000180 11 16 0 -3.681819 -2.920162 -0.000359 12 8 0 -3.681868 -3.654841 -1.246605 13 8 0 -3.681800 -3.655203 1.245675 14 6 0 -5.031407 -1.760207 -0.000159 15 1 0 -5.701580 -1.895551 0.874017 16 1 0 -5.701638 -1.895325 -0.874327 17 6 0 -2.331991 -1.760284 -0.000220 18 1 0 -1.661840 -1.895528 -0.874410 19 1 0 -1.661854 -1.895731 0.873951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420145 0.000000 3 C 2.437137 1.392243 0.000000 4 C 2.794057 2.413757 1.403229 0.000000 5 C 2.413752 2.794067 2.428676 1.394626 0.000000 6 C 1.392242 2.437146 2.817542 2.428676 1.403229 7 H 3.428198 2.158732 1.088335 2.164605 3.413285 8 H 3.883485 3.398552 2.158582 1.089431 2.157488 9 H 3.398548 3.883495 3.415496 2.157488 1.089431 10 H 2.158735 3.428207 3.905860 3.413283 2.164604 11 S 2.604714 2.604758 3.968786 4.968986 4.968962 12 O 3.544091 3.544118 4.826701 5.832165 5.832148 13 O 3.544118 3.544148 4.826744 5.832215 5.832195 14 C 1.490409 2.460668 3.756825 4.281013 3.816070 15 H 2.162056 3.226701 4.442156 4.829043 4.205429 16 H 2.162050 3.226700 4.442149 4.829029 4.205412 17 C 2.460657 1.490393 2.551073 3.816064 4.281006 18 H 3.226700 2.162065 2.889748 4.205469 4.829073 19 H 3.226665 2.162055 2.889759 4.205466 4.829050 6 7 8 9 10 6 C 0.000000 7 H 3.905860 0.000000 8 H 3.415496 2.484872 0.000000 9 H 2.158583 4.311978 2.486612 0.000000 10 H 1.088334 4.994167 4.311976 2.484872 0.000000 11 S 3.968724 4.478077 5.992945 5.992909 4.477979 12 O 4.826657 5.254427 6.828190 6.828164 5.254355 13 O 4.826694 5.254468 6.828245 6.828213 5.254388 14 C 2.551078 4.619238 5.370142 4.703829 2.802855 15 H 2.889706 5.330760 5.900669 4.977192 2.870800 16 H 2.889691 5.330754 5.900653 4.977173 2.870783 17 C 3.756817 2.802853 4.703824 5.370135 4.619230 18 H 4.442169 2.870849 4.977238 5.900700 5.330767 19 H 4.442133 2.870886 4.977244 5.900675 5.330723 11 12 13 14 15 11 S 0.000000 12 O 1.446681 0.000000 13 O 1.446681 2.492280 0.000000 14 C 1.779573 2.639038 2.639044 0.000000 15 H 2.427714 3.416340 2.704444 1.109790 0.000000 16 H 2.427711 2.704433 3.416332 1.109792 1.748344 17 C 1.779705 2.639127 2.639121 2.699416 3.483779 18 H 2.427788 2.704482 3.416351 3.483763 4.401874 19 H 2.427783 3.416385 2.704459 3.483722 4.039725 16 17 18 19 16 H 0.000000 17 C 3.483794 0.000000 18 H 4.039798 1.109775 0.000000 19 H 4.401855 1.109777 1.748361 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 0.698645 -0.710051 -0.000118 2 6 0 0.698668 0.710094 -0.000075 3 6 0 1.902911 1.408764 -0.000191 4 6 0 3.112391 0.697281 -0.000352 5 6 0 3.112363 -0.697345 -0.000396 6 6 0 1.902853 -1.408778 -0.000279 7 1 0 1.909790 2.497077 -0.000158 8 1 0 4.055138 1.243255 -0.000442 9 1 0 4.055088 -1.243357 -0.000523 10 1 0 1.909689 -2.497090 -0.000312 11 16 0 -1.807425 -0.000019 0.000227 12 8 0 -2.542105 -0.000031 1.246473 13 8 0 -2.542467 0.000037 -1.245807 14 6 0 -0.647540 -1.349666 0.000027 15 1 0 -0.782918 -2.019832 -0.874149 16 1 0 -0.782691 -2.019890 0.874196 17 6 0 -0.647480 1.349750 0.000089 18 1 0 -0.782689 2.019907 0.874278 19 1 0 -0.782892 2.019893 -0.874083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267530 0.6759596 0.6001093 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 340.9560472052 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.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) = -0.101641133404 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 0.000336520 -0.000340261 -0.000000022 2 6 -0.000336992 -0.000336919 0.000000040 3 6 0.000068630 0.000557733 0.000000073 4 6 0.000629701 -0.000178609 -0.000000043 5 6 -0.000629776 -0.000178699 0.000000014 6 6 -0.000067933 0.000558310 0.000000031 7 1 0.000056824 -0.000072498 -0.000000001 8 1 -0.000061599 0.000040750 0.000000017 9 1 0.000061588 0.000040725 -0.000000015 10 1 -0.000056811 -0.000072629 0.000000006 11 16 0.000039227 0.000096276 0.000000039 12 8 -0.000000369 0.000003757 0.000303319 13 8 -0.000000823 0.000003965 -0.000303271 14 6 0.000009328 -0.000301428 -0.000000654 15 1 0.000037703 0.000128847 0.000163898 16 1 0.000037515 0.000128602 -0.000163492 17 6 -0.000051238 -0.000336773 0.000000555 18 1 -0.000035919 0.000129663 -0.000164452 19 1 -0.000035577 0.000129188 0.000163959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629776 RMS 0.000211694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495298 RMS 0.000099580 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= -1.44D-05 DEPred=-1.19D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.4270D+00 4.5027D-02 Trust test= 1.21D+00 RLast= 1.50D-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 --- 0.05446 0.05684 0.06853 0.08037 0.08418 Eigenvalues --- 0.09071 0.09598 0.09900 0.11624 0.12372 Eigenvalues --- 0.12392 0.14279 0.15395 0.16000 0.16000 Eigenvalues --- 0.16018 0.21738 0.22000 0.22746 0.24108 Eigenvalues --- 0.24664 0.28533 0.33463 0.33654 0.33804 Eigenvalues --- 0.33853 0.35315 0.35560 0.37230 0.37230 Eigenvalues --- 0.37230 0.38823 0.39757 0.41839 0.41936 Eigenvalues --- 0.44664 0.47201 0.47663 0.57357 0.60066 Eigenvalues --- 1.11893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.19178447D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28163 -0.29506 0.01343 Iteration 1 RMS(Cart)= 0.00062194 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68369 -0.00021 -0.00038 -0.00039 -0.00077 2.68291 R2 2.63096 0.00040 0.00019 0.00102 0.00121 2.63217 R3 2.81646 -0.00002 0.00014 0.00009 0.00023 2.81669 R4 2.63096 0.00040 0.00019 0.00102 0.00121 2.63217 R5 2.81644 -0.00002 0.00014 0.00010 0.00023 2.81667 R6 2.65172 -0.00016 -0.00084 -0.00008 -0.00092 2.65080 R7 2.05665 0.00006 0.00017 0.00019 0.00036 2.05701 R8 2.63546 0.00050 0.00016 0.00143 0.00159 2.63705 R9 2.05873 0.00000 -0.00003 0.00012 0.00009 2.05882 R10 2.65172 -0.00016 -0.00084 -0.00008 -0.00092 2.65080 R11 2.05873 0.00000 -0.00003 0.00012 0.00009 2.05881 R12 2.05665 0.00006 0.00017 0.00019 0.00036 2.05701 R13 2.73383 -0.00026 0.00008 -0.00053 -0.00044 2.73339 R14 2.73383 -0.00026 0.00008 -0.00053 -0.00044 2.73339 R15 3.36291 -0.00004 0.00041 -0.00021 0.00019 3.36310 R16 3.36316 -0.00008 0.00039 -0.00026 0.00013 3.36328 R17 2.09720 0.00009 0.00016 0.00022 0.00038 2.09758 R18 2.09720 0.00009 0.00016 0.00022 0.00038 2.09758 R19 2.09717 0.00009 0.00016 0.00022 0.00039 2.09756 R20 2.09717 0.00009 0.00016 0.00022 0.00038 2.09756 A1 2.09654 0.00003 -0.00012 0.00011 -0.00001 2.09653 A2 2.01437 -0.00002 0.00028 -0.00009 0.00018 2.01455 A3 2.17228 -0.00001 -0.00016 -0.00002 -0.00018 2.17210 A4 2.09653 0.00003 -0.00012 0.00011 0.00000 2.09652 A5 2.01437 -0.00001 0.00028 -0.00009 0.00018 2.01456 A6 2.17229 -0.00001 -0.00016 -0.00002 -0.00018 2.17211 A7 2.08414 -0.00002 0.00013 -0.00007 0.00006 2.08420 A8 2.10283 -0.00007 -0.00065 -0.00047 -0.00112 2.10171 A9 2.09621 0.00008 0.00052 0.00053 0.00106 2.09727 A10 2.10252 -0.00001 -0.00001 -0.00004 -0.00005 2.10246 A11 2.08492 0.00008 0.00052 0.00050 0.00103 2.08595 A12 2.09575 -0.00007 -0.00051 -0.00046 -0.00097 2.09478 A13 2.10251 -0.00001 -0.00001 -0.00004 -0.00005 2.10246 A14 2.09575 -0.00007 -0.00051 -0.00046 -0.00097 2.09478 A15 2.08492 0.00008 0.00052 0.00050 0.00102 2.08595 A16 2.08413 -0.00002 0.00013 -0.00007 0.00006 2.08419 A17 2.10284 -0.00007 -0.00065 -0.00047 -0.00112 2.10172 A18 2.09621 0.00008 0.00052 0.00054 0.00106 2.09727 A19 2.07596 -0.00013 -0.00084 -0.00090 -0.00173 2.07422 A20 1.90825 0.00006 0.00020 0.00030 0.00050 1.90875 A21 1.90823 0.00006 0.00020 0.00031 0.00051 1.90873 A22 1.90826 0.00006 0.00020 0.00030 0.00050 1.90876 A23 1.90822 0.00006 0.00020 0.00031 0.00051 1.90873 A24 1.72176 -0.00009 0.00024 -0.00019 0.00005 1.72181 A25 1.83717 0.00006 -0.00040 0.00018 -0.00022 1.83695 A26 1.94901 -0.00010 0.00017 -0.00092 -0.00074 1.94826 A27 1.94900 -0.00010 0.00018 -0.00091 -0.00074 1.94826 A28 1.95904 0.00003 -0.00042 0.00029 -0.00013 1.95891 A29 1.95903 0.00003 -0.00042 0.00029 -0.00013 1.95890 A30 1.81410 0.00009 0.00090 0.00101 0.00191 1.81601 A31 1.83711 0.00006 -0.00040 0.00019 -0.00020 1.83691 A32 1.94905 -0.00011 0.00017 -0.00093 -0.00076 1.94830 A33 1.94904 -0.00011 0.00017 -0.00092 -0.00075 1.94829 A34 1.95899 0.00003 -0.00042 0.00030 -0.00012 1.95887 A35 1.95898 0.00003 -0.00042 0.00030 -0.00012 1.95887 A36 1.81416 0.00009 0.00089 0.00100 0.00189 1.81606 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 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.13016 0.00001 -0.00068 -0.00005 -0.00073 2.12943 D11 -2.13017 -0.00001 0.00067 0.00005 0.00072 -2.12945 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.01144 0.00001 -0.00067 -0.00005 -0.00072 -1.01216 D14 1.01142 -0.00001 0.00067 0.00005 0.00072 1.01214 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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.13014 0.00001 -0.00067 -0.00004 -0.00071 2.12943 D21 -2.13006 -0.00001 0.00066 0.00003 0.00070 -2.12936 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 -1.01146 0.00001 -0.00067 -0.00004 -0.00071 -1.01217 D24 1.01153 -0.00001 0.00067 0.00003 0.00070 1.01223 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 -1.99132 -0.00004 -0.00040 -0.00035 -0.00075 -1.99207 D38 2.16820 0.00003 -0.00011 0.00048 0.00038 2.16858 D39 0.13233 -0.00012 -0.00068 -0.00118 -0.00187 0.13046 D40 1.99137 0.00004 0.00040 0.00035 0.00075 1.99212 D41 -0.13230 0.00012 0.00069 0.00119 0.00188 -0.13042 D42 -2.16817 -0.00003 0.00011 -0.00048 -0.00037 -2.16854 D43 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D44 -2.12364 0.00007 0.00029 0.00084 0.00113 -2.12251 D45 2.12367 -0.00007 -0.00029 -0.00083 -0.00112 2.12255 D46 1.99134 0.00004 0.00039 0.00035 0.00074 1.99208 D47 -0.13233 0.00011 0.00068 0.00118 0.00187 -0.13046 D48 -2.16821 -0.00003 0.00011 -0.00048 -0.00038 -2.16859 D49 -1.99140 -0.00004 -0.00039 -0.00035 -0.00074 -1.99214 D50 2.16812 0.00003 -0.00010 0.00049 0.00039 2.16851 D51 0.13223 -0.00011 -0.00068 -0.00118 -0.00186 0.13037 D52 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D53 -2.12369 0.00007 0.00029 0.00084 0.00113 -2.12257 D54 2.12361 -0.00007 -0.00029 -0.00083 -0.00112 2.12249 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-2.701180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391525 -0.414168 -0.000015 2 6 0 -2.971789 -0.414219 -0.000055 3 6 0 -2.272738 0.790545 0.000062 4 6 0 -2.983845 1.999682 0.000221 5 6 0 -4.379314 1.999729 0.000263 6 6 0 -5.090501 0.790638 0.000145 7 1 0 -1.184229 0.796157 0.000030 8 1 0 -2.438713 2.942971 0.000313 9 1 0 -4.924384 2.943053 0.000389 10 1 0 -6.179009 0.796324 0.000177 11 16 0 -3.681807 -2.920287 -0.000358 12 8 0 -3.681861 -3.655927 -1.245766 13 8 0 -3.681793 -3.656287 1.244838 14 6 0 -5.031510 -1.760309 -0.000159 15 1 0 -5.701074 -1.895061 0.874829 16 1 0 -5.701136 -1.894839 -0.875135 17 6 0 -2.331902 -1.760395 -0.000221 18 1 0 -1.662349 -1.895029 -0.875221 19 1 0 -1.662357 -1.895236 0.874754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437333 1.392885 0.000000 4 C 2.794322 2.413931 1.402742 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817763 2.428948 1.402742 7 H 3.428066 2.158792 1.088524 2.164969 3.414258 8 H 3.883794 3.399249 2.158815 1.089478 2.157693 9 H 3.399246 3.883800 3.415336 2.157693 1.089478 10 H 2.158794 3.428072 3.906276 3.414256 2.164968 11 S 2.604676 2.604708 3.969352 4.969230 4.969212 12 O 3.544647 3.544667 4.827922 5.833148 5.833135 13 O 3.544674 3.544696 4.827962 5.833197 5.833182 14 C 1.490528 2.460570 3.757350 4.281408 3.816181 15 H 2.161785 3.226037 4.441980 4.828799 4.204914 16 H 2.161782 3.226040 4.441978 4.828790 4.204901 17 C 2.460563 1.490517 2.551626 3.816177 4.281404 18 H 3.226040 2.161792 2.889811 4.204941 4.828821 19 H 3.226011 2.161785 2.889822 4.204940 4.828803 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312531 2.485671 0.000000 10 H 1.088523 4.994781 4.312529 2.486470 0.000000 11 S 3.969306 4.477707 5.993586 5.993560 4.477635 12 O 4.827888 5.254638 6.829611 6.829590 5.254585 13 O 4.827925 5.254677 6.829662 6.829639 5.254618 14 C 2.551629 4.619208 5.370608 4.704582 2.802343 15 H 2.889785 5.330086 5.900367 4.977474 2.870016 16 H 2.889771 5.330087 5.900357 4.977458 2.869999 17 C 3.757344 2.802340 4.704578 5.370603 4.619204 18 H 4.441993 2.870043 4.977504 5.900390 5.330096 19 H 4.441963 2.870078 4.977512 5.900371 5.330059 11 12 13 14 15 11 S 0.000000 12 O 1.446446 0.000000 13 O 1.446447 2.490604 0.000000 14 C 1.779676 2.639405 2.639410 0.000000 15 H 2.427855 3.416840 2.704869 1.109990 0.000000 16 H 2.427853 2.704861 3.416830 1.109992 1.749964 17 C 1.779773 2.639472 2.639467 2.699607 3.483556 18 H 2.427910 2.704901 3.416845 3.483550 4.401587 19 H 2.427907 3.416875 2.704882 3.483514 4.038717 16 17 18 19 16 H 0.000000 17 C 3.483573 0.000000 18 H 4.038787 1.109979 0.000000 19 H 4.401574 1.109980 1.749976 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 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000226 12 8 0 -2.543030 -0.000032 1.245635 13 8 0 -2.543390 0.000035 -1.244969 14 6 0 -0.647477 -1.349772 0.000027 15 1 0 -0.782262 -2.019330 -0.874961 16 1 0 -0.782039 -2.019392 0.875004 17 6 0 -0.647432 1.349835 0.000090 18 1 0 -0.782035 2.019394 0.875090 19 1 0 -0.782242 2.019387 -0.874886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273559 0.6757988 0.5999295 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 340.9422788797 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.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) = -0.101644394055 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000232355 -0.000100663 0.000000052 2 6 -0.000232380 -0.000098043 -0.000000043 3 6 0.000037045 0.000202282 0.000000047 4 6 0.000148052 -0.000127900 -0.000000035 5 6 -0.000148155 -0.000128070 0.000000051 6 6 -0.000036637 0.000203020 -0.000000012 7 1 -0.000044354 -0.000000688 0.000000029 8 1 -0.000034939 -0.000025500 -0.000000008 9 1 0.000034953 -0.000025457 -0.000000026 10 1 0.000044308 -0.000000827 -0.000000012 11 16 0.000028806 0.000029143 -0.000000004 12 8 -0.000000168 0.000040966 -0.000012908 13 8 -0.000000552 0.000041083 0.000012986 14 6 0.000076554 -0.000169820 -0.000000477 15 1 0.000040479 0.000088847 -0.000000377 16 1 0.000040413 0.000088714 0.000000710 17 6 -0.000107718 -0.000195373 0.000000480 18 1 -0.000039138 0.000089299 -0.000000229 19 1 -0.000038924 0.000088989 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232380 RMS 0.000086320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245487 RMS 0.000046764 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= -3.26D-06 DEPred=-2.70D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.58D-03 DXNew= 1.4270D+00 2.2754D-02 Trust test= 1.21D+00 RLast= 7.58D-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 --- 0.05082 0.05688 0.06857 0.07394 0.08041 Eigenvalues --- 0.09067 0.09595 0.09895 0.12367 0.12395 Eigenvalues --- 0.12754 0.13624 0.15398 0.16000 0.16000 Eigenvalues --- 0.16027 0.21692 0.22000 0.22816 0.24110 Eigenvalues --- 0.24665 0.27813 0.33654 0.33705 0.33804 Eigenvalues --- 0.33953 0.34836 0.35316 0.37230 0.37230 Eigenvalues --- 0.37230 0.39089 0.39757 0.40850 0.41936 Eigenvalues --- 0.45827 0.47663 0.49363 0.55166 0.63359 Eigenvalues --- 1.11884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.68925246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24785 -0.19018 -0.11587 0.05819 Iteration 1 RMS(Cart)= 0.00033803 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 -0.00025 -0.00021 -0.00059 -0.00081 2.68211 R2 2.63217 0.00007 0.00020 0.00018 0.00038 2.63255 R3 2.81669 -0.00008 -0.00003 0.00003 -0.00001 2.81668 R4 2.63217 0.00007 0.00020 0.00018 0.00038 2.63255 R5 2.81667 -0.00008 -0.00003 0.00003 0.00000 2.81667 R6 2.65080 -0.00017 -0.00036 -0.00027 -0.00062 2.65017 R7 2.05701 -0.00004 0.00005 -0.00013 -0.00008 2.05693 R8 2.63705 0.00004 0.00014 0.00028 0.00042 2.63748 R9 2.05882 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R10 2.65080 -0.00017 -0.00036 -0.00027 -0.00062 2.65017 R11 2.05881 -0.00004 -0.00009 0.00000 -0.00009 2.05872 R12 2.05701 -0.00004 0.00005 -0.00013 -0.00008 2.05693 R13 2.73339 -0.00001 -0.00027 0.00029 0.00002 2.73341 R14 2.73339 -0.00001 -0.00027 0.00029 0.00002 2.73341 R15 3.36310 -0.00009 -0.00022 -0.00001 -0.00023 3.36287 R16 3.36328 -0.00013 -0.00023 -0.00004 -0.00028 3.36301 R17 2.09758 -0.00004 0.00019 -0.00016 0.00003 2.09761 R18 2.09758 -0.00004 0.00019 -0.00016 0.00003 2.09761 R19 2.09756 -0.00003 0.00019 -0.00016 0.00004 2.09759 R20 2.09756 -0.00003 0.00019 -0.00016 0.00004 2.09759 A1 2.09653 0.00002 0.00001 0.00007 0.00008 2.09662 A2 2.01455 -0.00001 -0.00005 0.00002 -0.00003 2.01452 A3 2.17210 -0.00001 0.00003 -0.00009 -0.00005 2.17205 A4 2.09652 0.00002 0.00002 0.00007 0.00009 2.09661 A5 2.01456 0.00000 -0.00005 0.00002 -0.00003 2.01453 A6 2.17211 -0.00002 0.00003 -0.00009 -0.00006 2.17205 A7 2.08420 -0.00003 -0.00008 -0.00005 -0.00012 2.08407 A8 2.10171 0.00001 -0.00008 -0.00011 -0.00019 2.10152 A9 2.09727 0.00002 0.00016 0.00015 0.00032 2.09759 A10 2.10246 0.00001 0.00006 -0.00002 0.00004 2.10250 A11 2.08595 0.00001 0.00014 0.00019 0.00033 2.08627 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 0.00014 0.00019 0.00033 2.08627 A16 2.08419 -0.00003 -0.00008 -0.00005 -0.00012 2.08407 A17 2.10172 0.00001 -0.00009 -0.00011 -0.00019 2.10153 A18 2.09727 0.00002 0.00016 0.00015 0.00032 2.09759 A19 2.07422 0.00002 -0.00053 0.00038 -0.00015 2.07407 A20 1.90875 0.00001 0.00017 -0.00007 0.00010 1.90885 A21 1.90873 0.00001 0.00017 -0.00007 0.00010 1.90884 A22 1.90876 0.00001 0.00017 -0.00007 0.00010 1.90885 A23 1.90873 0.00001 0.00017 -0.00007 0.00010 1.90883 A24 1.72181 -0.00008 -0.00006 -0.00020 -0.00026 1.72155 A25 1.83695 0.00004 0.00008 0.00008 0.00016 1.83710 A26 1.94826 -0.00006 -0.00050 -0.00025 -0.00074 1.94752 A27 1.94826 -0.00006 -0.00050 -0.00025 -0.00074 1.94751 A28 1.95891 0.00003 0.00026 0.00008 0.00033 1.95924 A29 1.95890 0.00003 0.00026 0.00008 0.00033 1.95923 A30 1.81601 0.00003 0.00038 0.00024 0.00062 1.81664 A31 1.83691 0.00005 0.00008 0.00009 0.00017 1.83707 A32 1.94830 -0.00007 -0.00050 -0.00025 -0.00075 1.94754 A33 1.94829 -0.00007 -0.00050 -0.00025 -0.00075 1.94754 A34 1.95887 0.00003 0.00026 0.00008 0.00034 1.95921 A35 1.95887 0.00003 0.00026 0.00008 0.00034 1.95921 A36 1.81606 0.00003 0.00037 0.00023 0.00061 1.81667 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.12943 0.00002 0.00007 0.00000 0.00008 2.12951 D11 -2.12945 -0.00002 -0.00007 -0.00001 -0.00008 -2.12953 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.01216 0.00002 0.00007 0.00000 0.00008 -1.01208 D14 1.01214 -0.00002 -0.00007 -0.00001 -0.00008 1.01205 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 0.00000 D19 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D20 2.12943 0.00003 0.00008 0.00001 0.00009 2.12952 D21 -2.12936 -0.00003 -0.00008 -0.00002 -0.00010 -2.12946 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 -1.01217 0.00003 0.00008 0.00001 0.00009 -1.01208 D24 1.01223 -0.00003 -0.00008 -0.00002 -0.00010 1.01213 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 -1.99207 0.00002 -0.00022 0.00019 -0.00002 -1.99210 D38 2.16858 0.00006 0.00020 0.00040 0.00059 2.16917 D39 0.13046 -0.00001 -0.00063 -0.00001 -0.00064 0.12982 D40 1.99212 -0.00002 0.00022 -0.00019 0.00003 1.99214 D41 -0.13042 0.00001 0.00063 0.00002 0.00064 -0.12978 D42 -2.16854 -0.00006 -0.00020 -0.00039 -0.00059 -2.16913 D43 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.12251 0.00004 0.00041 0.00021 0.00062 -2.12189 D45 2.12255 -0.00004 -0.00041 -0.00020 -0.00062 2.12194 D46 1.99208 -0.00002 0.00021 -0.00019 0.00002 1.99210 D47 -0.13046 0.00001 0.00063 0.00001 0.00064 -0.12982 D48 -2.16859 -0.00006 -0.00020 -0.00039 -0.00059 -2.16918 D49 -1.99214 0.00002 -0.00021 0.00020 -0.00002 -1.99216 D50 2.16851 0.00006 0.00020 0.00040 0.00060 2.16910 D51 0.13037 -0.00001 -0.00062 -0.00001 -0.00063 0.12974 D52 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D53 -2.12257 0.00003 0.00041 0.00021 0.00062 -2.12195 D54 2.12249 -0.00003 -0.00041 -0.00020 -0.00061 2.12188 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-5.492188D-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(1,14) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7797 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.7798 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1225 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.4253 -DE/DX = 0.0 ! ! A3 A(6,1,14) 124.4521 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1219 -DE/DX = 0.0 ! ! A5 A(1,2,17) 115.4255 -DE/DX = 0.0 ! ! A6 A(3,2,17) 124.4526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4158 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4194 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4622 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4155 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4197 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1648 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8443 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3634 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3624 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3637 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3621 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6526 -DE/DX = -0.0001 ! ! A25 A(1,14,11) 105.2494 -DE/DX = 0.0 ! ! A26 A(1,14,15) 111.6272 -DE/DX = -0.0001 ! ! A27 A(1,14,16) 111.6268 -DE/DX = -0.0001 ! ! A28 A(11,14,15) 112.237 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2368 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0499 -DE/DX = 0.0 ! ! A31 A(2,17,11) 105.2471 -DE/DX = 0.0 ! ! A32 A(2,17,18) 111.6292 -DE/DX = -0.0001 ! ! A33 A(2,17,19) 111.6285 -DE/DX = -0.0001 ! ! A34 A(11,17,18) 112.2352 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2348 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0523 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9996 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9999 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 122.0076 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -122.0086 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 179.9991 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -57.9926 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9999 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -179.9997 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 0.0016 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 122.0073 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -122.0034 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -179.9986 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -57.9929 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 57.9964 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9999 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9999 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0001 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -114.1373 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.2503 -DE/DX = 0.0001 ! ! D39 D(12,11,14,16) 7.4746 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 114.1399 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4726 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.2482 -DE/DX = -0.0001 ! ! D43 D(17,11,14,1) 0.0015 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.611 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.6134 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 114.1378 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4746 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.2509 -DE/DX = -0.0001 ! ! D49 D(13,11,17,2) -114.1415 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.2462 -DE/DX = 0.0001 ! ! D51 D(13,11,17,19) 7.4699 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -0.0017 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.6141 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 121.6096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391525 -0.414168 -0.000015 2 6 0 -2.971789 -0.414219 -0.000055 3 6 0 -2.272738 0.790545 0.000062 4 6 0 -2.983845 1.999682 0.000221 5 6 0 -4.379314 1.999729 0.000263 6 6 0 -5.090501 0.790638 0.000145 7 1 0 -1.184229 0.796157 0.000030 8 1 0 -2.438713 2.942971 0.000313 9 1 0 -4.924384 2.943053 0.000389 10 1 0 -6.179009 0.796324 0.000177 11 16 0 -3.681807 -2.920287 -0.000358 12 8 0 -3.681861 -3.655927 -1.245766 13 8 0 -3.681793 -3.656287 1.244838 14 6 0 -5.031510 -1.760309 -0.000159 15 1 0 -5.701074 -1.895061 0.874829 16 1 0 -5.701136 -1.894839 -0.875135 17 6 0 -2.331902 -1.760395 -0.000221 18 1 0 -1.662349 -1.895029 -0.875221 19 1 0 -1.662357 -1.895236 0.874754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437333 1.392885 0.000000 4 C 2.794322 2.413931 1.402742 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817763 2.428948 1.402742 7 H 3.428066 2.158792 1.088524 2.164969 3.414258 8 H 3.883794 3.399249 2.158815 1.089478 2.157693 9 H 3.399246 3.883800 3.415336 2.157693 1.089478 10 H 2.158794 3.428072 3.906276 3.414256 2.164968 11 S 2.604676 2.604708 3.969352 4.969230 4.969212 12 O 3.544647 3.544667 4.827922 5.833148 5.833135 13 O 3.544674 3.544696 4.827962 5.833197 5.833182 14 C 1.490528 2.460570 3.757350 4.281408 3.816181 15 H 2.161785 3.226037 4.441980 4.828799 4.204914 16 H 2.161782 3.226040 4.441978 4.828790 4.204901 17 C 2.460563 1.490517 2.551626 3.816177 4.281404 18 H 3.226040 2.161792 2.889811 4.204941 4.828821 19 H 3.226011 2.161785 2.889822 4.204940 4.828803 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312531 2.485671 0.000000 10 H 1.088523 4.994781 4.312529 2.486470 0.000000 11 S 3.969306 4.477707 5.993586 5.993560 4.477635 12 O 4.827888 5.254638 6.829611 6.829590 5.254585 13 O 4.827925 5.254677 6.829662 6.829639 5.254618 14 C 2.551629 4.619208 5.370608 4.704582 2.802343 15 H 2.889785 5.330086 5.900367 4.977474 2.870016 16 H 2.889771 5.330087 5.900357 4.977458 2.869999 17 C 3.757344 2.802340 4.704578 5.370603 4.619204 18 H 4.441993 2.870043 4.977504 5.900390 5.330096 19 H 4.441963 2.870078 4.977512 5.900371 5.330059 11 12 13 14 15 11 S 0.000000 12 O 1.446446 0.000000 13 O 1.446447 2.490604 0.000000 14 C 1.779676 2.639405 2.639410 0.000000 15 H 2.427855 3.416840 2.704869 1.109990 0.000000 16 H 2.427853 2.704861 3.416830 1.109992 1.749964 17 C 1.779773 2.639472 2.639467 2.699607 3.483556 18 H 2.427910 2.704901 3.416845 3.483550 4.401587 19 H 2.427907 3.416875 2.704882 3.483514 4.038717 16 17 18 19 16 H 0.000000 17 C 3.483573 0.000000 18 H 4.038787 1.109979 0.000000 19 H 4.401574 1.109980 1.749976 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 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000226 12 8 0 -2.543030 -0.000032 1.245635 13 8 0 -2.543390 0.000035 -1.244969 14 6 0 -0.647477 -1.349772 0.000027 15 1 0 -0.782262 -2.019330 -0.874961 16 1 0 -0.782039 -2.019392 0.875004 17 6 0 -0.647432 1.349835 0.000090 18 1 0 -0.782035 2.019394 0.875090 19 1 0 -0.782242 2.019387 -0.874886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273559 0.6757988 0.5999295 ********************************************************************** 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 -- -1.17790 -1.11927 -1.04469 -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 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48031 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37284 -0.36100 Alpha virt. eigenvalues -- -0.00754 -0.00744 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10707 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16288 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 -- -1.17790 -1.11927 -1.04469 -1.03168 -0.99812 1 1 C 1S 0.19685 0.37313 0.00000 -0.23072 0.28959 2 1PX -0.06146 0.09869 0.00000 0.17682 0.02743 3 1PY 0.04068 0.06806 0.00000 -0.04594 -0.20383 4 1PZ 0.00001 -0.00001 -0.01280 -0.00002 -0.00001 5 2 C 1S 0.19684 0.37313 0.00000 -0.23069 -0.28966 6 1PX -0.06145 0.09869 0.00000 0.17681 -0.02741 7 1PY -0.04069 -0.06806 0.00000 0.04597 -0.20381 8 1PZ 0.00001 -0.00001 -0.01280 -0.00002 0.00000 9 3 C 1S 0.06657 0.33446 0.00000 0.13748 -0.38395 10 1PX -0.03213 -0.01619 0.00000 0.14983 0.05698 11 1PY -0.02930 -0.13001 0.00000 -0.04883 0.00716 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 -0.00001 13 4 C 1S 0.03552 0.31607 0.00001 0.35832 -0.15470 14 1PX -0.02225 -0.11101 0.00000 -0.02769 0.07826 15 1PY -0.00802 -0.06040 0.00000 -0.07531 -0.11328 16 1PZ 0.00000 0.00001 -0.00056 0.00000 -0.00001 17 5 C 1S 0.03552 0.31607 0.00001 0.35831 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 0.00001 -0.00056 0.00001 0.00001 21 6 C 1S 0.06657 0.33447 0.00000 0.13744 0.38396 22 1PX -0.03213 -0.01619 0.00000 0.14984 -0.05695 23 1PY 0.02930 0.13001 0.00000 0.04882 0.00716 24 1PZ 0.00000 0.00001 -0.00267 -0.00002 0.00001 25 7 H 1S 0.01986 0.09573 0.00000 0.03822 -0.17237 26 8 H 1S 0.00699 0.08881 0.00000 0.13349 -0.06541 27 9 H 1S 0.00699 0.08881 0.00000 0.13348 0.06544 28 10 H 1S 0.01986 0.09573 0.00000 0.03820 0.17238 29 11 S 1S 0.62042 -0.17453 0.00000 0.05175 0.00000 30 1PX -0.05353 0.13032 -0.00007 -0.25449 0.00000 31 1PY -0.00001 0.00000 0.00001 0.00002 -0.12064 32 1PZ 0.00001 -0.00002 -0.45510 0.00004 0.00000 33 1D 0 0.04024 -0.02975 -0.00002 0.04988 0.00000 34 1D+1 0.00001 -0.00001 0.10000 0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.01769 -0.00609 0.00001 0.01161 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 38 12 O 1S 0.32687 -0.17506 -0.58720 0.24986 0.00000 39 1PX 0.12042 -0.03544 -0.13610 0.01073 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00001 -0.02791 41 1PZ -0.20534 0.09331 0.15668 -0.09954 0.00000 42 13 O 1S 0.32687 -0.17506 0.58721 0.24984 0.00000 43 1PX 0.12048 -0.03546 0.13615 0.01075 0.00000 44 1PY -0.00001 0.00000 -0.00001 0.00000 -0.02791 45 1PZ 0.20531 -0.09330 0.15664 0.09953 0.00000 46 14 C 1S 0.24838 0.08768 0.00000 -0.28053 0.30522 47 1PX -0.03797 0.09855 -0.00001 -0.07428 0.07717 48 1PY 0.10554 0.02289 0.00000 -0.06474 -0.02094 49 1PZ 0.00001 -0.00001 -0.05003 0.00001 -0.00001 50 15 H 1S 0.08544 0.02945 0.02106 -0.09924 0.13856 51 16 H 1S 0.08544 0.02945 -0.02106 -0.09924 0.13856 52 17 C 1S 0.24834 0.08768 0.00000 -0.28047 -0.30525 53 1PX -0.03795 0.09855 -0.00001 -0.07427 -0.07719 54 1PY -0.10553 -0.02289 0.00000 0.06474 -0.02092 55 1PZ 0.00000 -0.00001 -0.05002 0.00001 0.00001 56 18 H 1S 0.08542 0.02945 -0.02105 -0.09921 -0.13857 57 19 H 1S 0.08542 0.02945 0.02106 -0.09921 -0.13857 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 0.05226 -0.22485 -0.20029 0.24563 -0.06341 2 1PX -0.17201 -0.19151 0.07540 0.09778 0.11084 3 1PY -0.03496 -0.05653 -0.31931 -0.15741 0.09842 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 0.67450 32 1PZ 0.00000 0.63878 33 1D 0 0.00000 0.00000 0.12833 34 1D+1 0.00000 0.00000 0.00000 0.09428 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.01416 37 1D-2 0.00000 0.07361 38 12 O 1S 0.00000 0.00000 1.87845 39 1PX 0.00000 0.00000 0.00000 1.72632 40 1PY 0.00000 0.00000 0.00000 0.00000 1.83949 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.47987 42 13 O 1S 0.00000 1.87845 43 1PX 0.00000 0.00000 1.72621 44 1PY 0.00000 0.00000 0.00000 1.83949 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.47998 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.14662 47 1PX 0.00000 1.15810 48 1PY 0.00000 0.00000 1.23304 49 1PZ 0.00000 0.00000 0.00000 1.25924 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.77289 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.77289 52 17 C 1S 0.00000 1.14662 53 1PX 0.00000 0.00000 1.15809 54 1PY 0.00000 0.00000 0.00000 1.23304 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.25922 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77290 57 19 H 1S 0.00000 0.77290 Gross orbital populations: 1 1 1 C 1S 1.08289 2 1PX 0.92098 3 1PY 0.94862 4 1PZ 1.00439 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 1.01699 13 4 C 1S 1.10577 14 1PX 1.03952 15 1PY 0.99565 16 1PZ 0.99626 17 5 C 1S 1.10577 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 H 1S 0.84247 26 8 H 1S 0.84885 27 9 H 1S 0.84885 28 10 H 1S 0.84247 29 11 S 1S 1.21583 30 1PX 0.65779 31 1PY 0.67450 32 1PZ 0.63878 33 1D 0 0.12833 34 1D+1 0.09428 35 1D-1 0.05866 36 1D+2 0.01416 37 1D-2 0.07361 38 12 O 1S 1.87845 39 1PX 1.72632 40 1PY 1.83949 41 1PZ 1.47987 42 13 O 1S 1.87845 43 1PX 1.72621 44 1PY 1.83949 45 1PZ 1.47998 46 14 C 1S 1.14662 47 1PX 1.15810 48 1PY 1.23304 49 1PZ 1.25924 50 15 H 1S 0.77289 51 16 H 1S 0.77289 52 17 C 1S 1.14662 53 1PX 1.15809 54 1PY 1.23304 55 1PZ 1.25922 56 18 H 1S 0.77290 57 19 H 1S 0.77290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956870 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137198 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842470 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555938 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924136 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924137 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796997 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796968 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772902 Mulliken charges: 1 1 C 0.043130 2 C 0.043139 3 C -0.169739 4 C -0.137198 5 C -0.137203 6 C -0.169737 7 H 0.157532 8 H 0.151151 9 H 0.151151 10 H 0.157530 11 S 2.444062 12 O -0.924136 13 O -0.924137 14 C -0.796997 15 H 0.227112 16 H 0.227112 17 C -0.796968 18 H 0.227097 19 H 0.227098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043130 2 C 0.043139 3 C -0.012207 4 C 0.013953 5 C 0.013948 6 C -0.012207 11 S 2.444062 12 O -0.924136 13 O -0.924137 14 C -0.342773 17 C -0.342773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5798 Y= -0.0005 Z= -0.0008 Tot= 5.5798 N-N= 3.409422788797D+02 E-N=-6.097284113303D+02 KE=-3.445555284818D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177901 -1.007742 2 O -1.119270 -1.081575 3 O -1.044687 -0.846512 4 O -1.031679 -0.985968 5 O -0.998119 -1.003142 6 O -0.914574 -0.917565 7 O -0.892848 -0.861558 8 O -0.793021 -0.778369 9 O -0.760643 -0.732080 10 O -0.722746 -0.650912 11 O -0.645344 -0.624192 12 O -0.598437 -0.585392 13 O -0.595666 -0.562466 14 O -0.595333 -0.506895 15 O -0.555560 -0.498927 16 O -0.548505 -0.543505 17 O -0.539028 -0.473866 18 O -0.534167 -0.487160 19 O -0.523559 -0.436581 20 O -0.522525 -0.393924 21 O -0.480313 -0.458397 22 O -0.476064 -0.442128 23 O -0.459264 -0.434129 24 O -0.433018 -0.302729 25 O -0.428170 -0.264085 26 O -0.421127 -0.258097 27 O -0.406528 -0.303799 28 O -0.372839 -0.395690 29 O -0.361004 -0.390392 30 V -0.007543 -0.287269 31 V -0.007445 -0.285232 32 V 0.024029 -0.191630 33 V 0.076921 -0.243520 34 V 0.096711 -0.192168 35 V 0.107066 -0.157519 36 V 0.122455 -0.172412 37 V 0.133510 -0.123869 38 V 0.138720 -0.114752 39 V 0.145482 -0.223908 40 V 0.159421 -0.193436 41 V 0.162876 -0.174938 42 V 0.164828 -0.184037 43 V 0.169576 -0.270395 44 V 0.172264 -0.200778 45 V 0.177194 -0.212235 46 V 0.187929 -0.248237 47 V 0.197844 -0.259659 48 V 0.204092 -0.266009 49 V 0.206666 -0.257951 50 V 0.209457 -0.234398 51 V 0.211512 -0.228993 52 V 0.214949 -0.200604 53 V 0.322142 -0.117603 54 V 0.327233 -0.116752 55 V 0.329531 -0.111676 56 V 0.345281 -0.076492 57 V 0.361993 -0.039363 Total kinetic energy from orbitals=-3.445555284818D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|LLT15|18-Oct-201 7|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-4.3915252404,-0.41416778 27,-0.0000154472|C,-2.9717885766,-0.4142192098,-0.0000552481|C,-2.2727 378214,0.790545265,0.0000616311|C,-2.9838449727,1.9996818838,0.0002214 615|C,-4.379314327,1.9997285725,0.0002633371|C,-5.0905013078,0.7906383 96,0.0001445817|H,-1.1842287865,0.796157282,0.0000295055|H,-2.43871322 19,2.9429708208,0.0003133123|H,-4.9243838406,2.9430531442,0.0003890429 |H,-6.1790094628,0.796323902,0.0001770423|S,-3.6818069981,-2.920287222 8,-0.000358101|O,-3.6818606334,-3.6559268087,-1.2457663726|O,-3.681793 2923,-3.656286718,1.2448377257|C,-5.0315095879,-1.7603085195,-0.000159 0086|H,-5.7010738959,-1.8950613618,0.8748289906|H,-5.7011359617,-1.894 8389073,-0.8751351605|C,-2.331902431,-1.7603945346,-0.0002213283|H,-1. 6623494525,-1.8950293277,-0.8752211856|H,-1.6623566097,-1.8952359434,0 .8747543413||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016444|RMSD=4.8 56e-009|RMSF=8.632e-005|Dipole=-0.0000726,2.1952745,0.0002961|PG=C01 [ X(C8H8O2S1)]||@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 18 20:34:55 2017. 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3915252404,-0.4141677827,-0.0000154472 C,0,-2.9717885766,-0.4142192098,-0.0000552481 C,0,-2.2727378214,0.790545265,0.0000616311 C,0,-2.9838449727,1.9996818838,0.0002214615 C,0,-4.379314327,1.9997285725,0.0002633371 C,0,-5.0905013078,0.790638396,0.0001445817 H,0,-1.1842287865,0.796157282,0.0000295055 H,0,-2.4387132219,2.9429708208,0.0003133123 H,0,-4.9243838406,2.9430531442,0.0003890429 H,0,-6.1790094628,0.796323902,0.0001770423 S,0,-3.6818069981,-2.9202872228,-0.000358101 O,0,-3.6818606334,-3.6559268087,-1.2457663726 O,0,-3.6817932923,-3.656286718,1.2448377257 C,0,-5.0315095879,-1.7603085195,-0.0001590086 H,0,-5.7010738959,-1.8950613618,0.8748289906 H,0,-5.7011359617,-1.8948389073,-0.8751351605 C,0,-2.331902431,-1.7603945346,-0.0002213283 H,0,-1.6623494525,-1.8950293277,-0.8752211856 H,0,-1.6623566097,-1.8952359434,0.8747543413 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(1,14) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4464 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7797 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7798 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1225 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 115.4253 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 124.4521 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1219 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 115.4255 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 124.4526 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4158 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4194 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4622 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5159 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4621 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5159 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4155 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4197 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8443 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3634 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.3624 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3637 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.3621 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6526 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 105.2494 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 111.6272 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 111.6268 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.237 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2368 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0499 calculate D2E/DX2 analytically ! ! A31 A(2,17,11) 105.2471 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 111.6292 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 111.6285 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.2352 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2348 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0523 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.9996 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 122.0076 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -122.0086 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 179.9991 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -57.9926 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 57.9912 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -179.9997 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 0.0016 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 122.0073 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -122.0034 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -179.9986 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -57.9929 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 57.9964 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -114.1373 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 124.2503 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 7.4746 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 114.1399 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -7.4726 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -124.2482 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,1) 0.0015 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.611 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.6134 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,2) 114.1378 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -7.4746 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -124.2509 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,2) -114.1415 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 124.2462 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 7.4699 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,2) -0.0017 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.6141 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.6096 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 -4.391525 -0.414168 -0.000015 2 6 0 -2.971789 -0.414219 -0.000055 3 6 0 -2.272738 0.790545 0.000062 4 6 0 -2.983845 1.999682 0.000221 5 6 0 -4.379314 1.999729 0.000263 6 6 0 -5.090501 0.790638 0.000145 7 1 0 -1.184229 0.796157 0.000030 8 1 0 -2.438713 2.942971 0.000313 9 1 0 -4.924384 2.943053 0.000389 10 1 0 -6.179009 0.796324 0.000177 11 16 0 -3.681807 -2.920287 -0.000358 12 8 0 -3.681861 -3.655927 -1.245766 13 8 0 -3.681793 -3.656287 1.244838 14 6 0 -5.031510 -1.760309 -0.000159 15 1 0 -5.701074 -1.895061 0.874829 16 1 0 -5.701136 -1.894839 -0.875135 17 6 0 -2.331902 -1.760395 -0.000221 18 1 0 -1.662349 -1.895029 -0.875221 19 1 0 -1.662357 -1.895236 0.874754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437333 1.392885 0.000000 4 C 2.794322 2.413931 1.402742 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817763 2.428948 1.402742 7 H 3.428066 2.158792 1.088524 2.164969 3.414258 8 H 3.883794 3.399249 2.158815 1.089478 2.157693 9 H 3.399246 3.883800 3.415336 2.157693 1.089478 10 H 2.158794 3.428072 3.906276 3.414256 2.164968 11 S 2.604676 2.604708 3.969352 4.969230 4.969212 12 O 3.544647 3.544667 4.827922 5.833148 5.833135 13 O 3.544674 3.544696 4.827962 5.833197 5.833182 14 C 1.490528 2.460570 3.757350 4.281408 3.816181 15 H 2.161785 3.226037 4.441980 4.828799 4.204914 16 H 2.161782 3.226040 4.441978 4.828790 4.204901 17 C 2.460563 1.490517 2.551626 3.816177 4.281404 18 H 3.226040 2.161792 2.889811 4.204941 4.828821 19 H 3.226011 2.161785 2.889822 4.204940 4.828803 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312531 2.485671 0.000000 10 H 1.088523 4.994781 4.312529 2.486470 0.000000 11 S 3.969306 4.477707 5.993586 5.993560 4.477635 12 O 4.827888 5.254638 6.829611 6.829590 5.254585 13 O 4.827925 5.254677 6.829662 6.829639 5.254618 14 C 2.551629 4.619208 5.370608 4.704582 2.802343 15 H 2.889785 5.330086 5.900367 4.977474 2.870016 16 H 2.889771 5.330087 5.900357 4.977458 2.869999 17 C 3.757344 2.802340 4.704578 5.370603 4.619204 18 H 4.441993 2.870043 4.977504 5.900390 5.330096 19 H 4.441963 2.870078 4.977512 5.900371 5.330059 11 12 13 14 15 11 S 0.000000 12 O 1.446446 0.000000 13 O 1.446447 2.490604 0.000000 14 C 1.779676 2.639405 2.639410 0.000000 15 H 2.427855 3.416840 2.704869 1.109990 0.000000 16 H 2.427853 2.704861 3.416830 1.109992 1.749964 17 C 1.779773 2.639472 2.639467 2.699607 3.483556 18 H 2.427910 2.704901 3.416845 3.483550 4.401587 19 H 2.427907 3.416875 2.704882 3.483514 4.038717 16 17 18 19 16 H 0.000000 17 C 3.483573 0.000000 18 H 4.038787 1.109979 0.000000 19 H 4.401574 1.109980 1.749976 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 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000226 12 8 0 -2.543030 -0.000032 1.245635 13 8 0 -2.543390 0.000035 -1.244969 14 6 0 -0.647477 -1.349772 0.000027 15 1 0 -0.782262 -2.019330 -0.874961 16 1 0 -0.782039 -2.019392 0.875004 17 6 0 -0.647432 1.349835 0.000090 18 1 0 -0.782035 2.019394 0.875090 19 1 0 -0.782242 2.019387 -0.874886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273559 0.6757988 0.5999295 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320342293064 -1.341427342350 -0.000219544835 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 1.320374414084 1.341486134566 -0.000144332074 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 3.597112990340 2.662390887949 -0.000365201690 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 5.881985289576 1.318482998894 -0.000667237290 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 5.881946424279 -1.318571908860 -0.000746370776 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 3.597032351320 -2.662410410781 -0.000521955534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.607817302862 4.719374343692 -0.000304493047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.664592691084 2.348546801845 -0.000840810278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.664521874336 -2.348689926050 -0.000983920275 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.607677263244 -4.719393232609 -0.000583297240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 -3.415472461199 -0.000025986612 0.000427976954 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 -4.805629814248 -0.000060343368 2.353908533967 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 -4.806309938215 0.000066945680 -2.352651117201 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -1.223553320197 -2.550699885785 0.000051746947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -1.478260268882 -3.815980781877 -1.653435941037 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.477839896486 -3.816098089473 1.653517046866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -1.223469995205 2.550818309203 0.000169514136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.477831901501 3.816102330585 1.653679610684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.478222349342 3.816088824167 -1.653294874367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9422788797 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\Cheletropic\che_q3_llt15_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644394055 A.U. after 2 cycles NFock= 1 Conv=0.47D-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= 27 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 -- -1.17790 -1.11927 -1.04469 -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 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48031 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37284 -0.36100 Alpha virt. eigenvalues -- -0.00754 -0.00744 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10707 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16288 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 -- -1.17790 -1.11927 -1.04469 -1.03168 -0.99812 1 1 C 1S 0.19685 0.37313 0.00000 -0.23072 0.28959 2 1PX -0.06146 0.09869 0.00000 0.17682 0.02743 3 1PY 0.04068 0.06806 0.00000 -0.04594 -0.20383 4 1PZ 0.00001 -0.00001 -0.01280 -0.00002 -0.00001 5 2 C 1S 0.19684 0.37313 0.00000 -0.23069 -0.28966 6 1PX -0.06145 0.09869 0.00000 0.17681 -0.02741 7 1PY -0.04069 -0.06806 0.00000 0.04597 -0.20381 8 1PZ 0.00001 -0.00001 -0.01280 -0.00002 0.00000 9 3 C 1S 0.06657 0.33446 0.00000 0.13748 -0.38395 10 1PX -0.03213 -0.01619 0.00000 0.14983 0.05698 11 1PY -0.02930 -0.13001 0.00000 -0.04883 0.00716 12 1PZ 0.00000 0.00000 -0.00267 -0.00002 -0.00001 13 4 C 1S 0.03552 0.31607 0.00001 0.35832 -0.15470 14 1PX -0.02225 -0.11101 0.00000 -0.02769 0.07826 15 1PY -0.00802 -0.06040 0.00000 -0.07531 -0.11328 16 1PZ 0.00000 0.00001 -0.00056 0.00000 -0.00001 17 5 C 1S 0.03552 0.31607 0.00001 0.35831 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 0.00001 -0.00056 0.00001 0.00001 21 6 C 1S 0.06657 0.33447 0.00000 0.13744 0.38396 22 1PX -0.03213 -0.01619 0.00000 0.14984 -0.05695 23 1PY 0.02930 0.13001 0.00000 0.04882 0.00716 24 1PZ 0.00000 0.00001 -0.00267 -0.00002 0.00001 25 7 H 1S 0.01986 0.09573 0.00000 0.03822 -0.17237 26 8 H 1S 0.00699 0.08881 0.00000 0.13349 -0.06541 27 9 H 1S 0.00699 0.08881 0.00000 0.13348 0.06544 28 10 H 1S 0.01986 0.09573 0.00000 0.03820 0.17238 29 11 S 1S 0.62042 -0.17453 0.00000 0.05175 0.00000 30 1PX -0.05353 0.13032 -0.00007 -0.25449 0.00000 31 1PY -0.00001 0.00000 0.00001 0.00002 -0.12064 32 1PZ 0.00001 -0.00002 -0.45510 0.00004 0.00000 33 1D 0 0.04024 -0.02975 -0.00002 0.04988 0.00000 34 1D+1 0.00001 -0.00001 0.10000 0.00001 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.01769 -0.00609 0.00001 0.01161 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 38 12 O 1S 0.32687 -0.17506 -0.58720 0.24986 0.00000 39 1PX 0.12042 -0.03544 -0.13610 0.01073 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00001 -0.02791 41 1PZ -0.20534 0.09331 0.15668 -0.09954 0.00000 42 13 O 1S 0.32687 -0.17506 0.58721 0.24984 0.00000 43 1PX 0.12048 -0.03546 0.13615 0.01075 0.00000 44 1PY -0.00001 0.00000 -0.00001 0.00000 -0.02791 45 1PZ 0.20531 -0.09330 0.15664 0.09953 0.00000 46 14 C 1S 0.24838 0.08768 0.00000 -0.28053 0.30522 47 1PX -0.03797 0.09855 -0.00001 -0.07428 0.07717 48 1PY 0.10554 0.02289 0.00000 -0.06474 -0.02094 49 1PZ 0.00001 -0.00001 -0.05003 0.00001 -0.00001 50 15 H 1S 0.08544 0.02945 0.02106 -0.09924 0.13856 51 16 H 1S 0.08544 0.02945 -0.02106 -0.09924 0.13856 52 17 C 1S 0.24834 0.08768 0.00000 -0.28047 -0.30525 53 1PX -0.03795 0.09855 -0.00001 -0.07427 -0.07719 54 1PY -0.10553 -0.02289 0.00000 0.06474 -0.02092 55 1PZ 0.00000 -0.00001 -0.05002 0.00001 0.00001 56 18 H 1S 0.08542 0.02945 -0.02105 -0.09921 -0.13857 57 19 H 1S 0.08542 0.02945 0.02106 -0.09921 -0.13857 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 0.05226 -0.22485 -0.20029 0.24563 -0.06341 2 1PX -0.17201 -0.19151 0.07540 0.09778 0.11084 3 1PY -0.03496 -0.05653 -0.31931 -0.15741 0.09842 4 1PZ 0.00002 0.00002 -0.00002 -0.00002 -0.00001 5 2 C 1S -0.05239 -0.22479 -0.20026 -0.24564 -0.06345 6 1PX 0.17195 -0.19158 0.07541 -0.09782 0.11080 7 1PY -0.03493 0.05657 0.31933 -0.15736 -0.09845 8 1PZ -0.00002 0.00002 0.00000 0.00001 -0.00001 9 3 C 1S 0.29577 -0.16099 0.30726 -0.07703 0.08786 10 1PX 0.13183 0.17524 0.02074 0.32337 0.06191 11 1PY -0.00993 0.02233 0.18924 0.00595 -0.02917 12 1PZ -0.00002 -0.00002 0.00000 -0.00004 -0.00001 13 4 C 1S 0.24110 0.32272 -0.09256 0.28174 -0.06357 14 1PX -0.06915 0.14483 -0.11893 0.05297 -0.14097 15 1PY 0.16972 -0.12264 0.19264 0.18948 0.07432 16 1PZ 0.00001 -0.00002 0.00002 0.00000 0.00002 17 5 C 1S -0.24095 0.32283 -0.09253 -0.28173 -0.06362 18 1PX 0.06921 0.14481 -0.11893 -0.05294 -0.14099 19 1PY 0.16977 0.12256 -0.19265 0.18948 -0.07428 20 1PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 21 6 C 1S -0.29582 -0.16088 0.30726 0.07703 0.08788 22 1PX -0.13174 0.17531 0.02077 -0.32337 0.06186 23 1PY -0.00994 -0.02233 -0.18924 0.00593 0.02917 24 1PZ 0.00002 -0.00002 -0.00001 0.00004 -0.00001 25 7 H 1S 0.12773 -0.05774 0.25062 -0.02943 0.02046 26 8 H 1S 0.12171 0.18145 -0.04448 0.21195 -0.08161 27 9 H 1S -0.12163 0.18151 -0.04446 -0.21193 -0.08166 28 10 H 1S -0.12774 -0.05769 0.25062 0.02945 0.02047 29 11 S 1S 0.00003 0.12759 0.02467 -0.00003 0.39216 30 1PX 0.00005 0.20990 0.00839 -0.00001 0.12885 31 1PY -0.20767 0.00003 -0.00001 0.20991 0.00001 32 1PZ -0.00001 -0.00003 0.00000 0.00001 -0.00002 33 1D 0 -0.00001 -0.04120 -0.00724 0.00000 -0.01802 34 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 -0.00001 -0.02026 -0.01691 0.00000 -0.00974 37 1D-2 -0.03247 0.00000 0.00000 0.02231 0.00000 38 12 O 1S -0.00006 -0.22327 -0.05094 0.00003 -0.38925 39 1PX 0.00001 0.03443 0.00708 -0.00001 0.13484 40 1PY -0.05634 0.00001 0.00000 0.08288 0.00001 41 1PZ 0.00001 0.03048 -0.00387 0.00001 -0.16300 42 13 O 1S -0.00006 -0.22328 -0.05095 0.00003 -0.38925 43 1PX 0.00001 0.03442 0.00708 -0.00001 0.13489 44 1PY -0.05634 0.00001 0.00000 0.08288 0.00000 45 1PZ -0.00001 -0.03049 0.00386 -0.00001 0.16296 46 14 C 1S 0.38425 0.24458 0.16189 -0.17532 -0.14986 47 1PX -0.02071 -0.09931 -0.06454 0.21004 -0.18798 48 1PY -0.02814 0.01704 -0.16517 0.04852 0.22166 49 1PZ 0.00000 0.00001 0.00000 -0.00002 0.00003 50 15 H 1S 0.17972 0.10673 0.13444 -0.11080 -0.13511 51 16 H 1S 0.17972 0.10673 0.13444 -0.11080 -0.13511 52 17 C 1S -0.38417 0.24475 0.16190 0.17538 -0.14982 53 1PX 0.02065 -0.09930 -0.06451 -0.21000 -0.18799 54 1PY -0.02814 -0.01701 0.16517 0.04856 -0.22160 55 1PZ 0.00000 0.00001 0.00001 0.00002 0.00002 56 18 H 1S -0.17968 0.10682 0.13444 0.11084 -0.13506 57 19 H 1S -0.17968 0.10682 0.13444 0.11084 -0.13506 11 12 13 14 15 O O O O O Eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59533 -0.55556 1 1 C 1S -0.06699 0.18957 0.00015 -0.09019 0.10919 2 1PX 0.20892 -0.16501 0.00032 -0.14141 0.15255 3 1PY -0.02631 -0.08502 -0.00035 0.18000 -0.01099 4 1PZ -0.00003 0.00004 0.27412 0.00055 -0.00001 5 2 C 1S -0.06699 -0.18959 0.00019 -0.09017 -0.10919 6 1PX 0.20890 0.16499 0.00029 -0.14143 -0.15249 7 1PY 0.02631 -0.08502 0.00035 -0.17999 -0.01092 8 1PZ -0.00003 0.00001 0.27410 0.00054 0.00000 9 3 C 1S -0.07109 0.18965 -0.00008 0.02946 -0.02297 10 1PX -0.06008 -0.00753 -0.00062 0.33089 0.04605 11 1PY -0.29964 0.21545 0.00009 -0.06090 0.37238 12 1PZ 0.00000 0.00002 0.14020 0.00023 0.00000 13 4 C 1S -0.02054 -0.19512 0.00002 -0.00062 -0.05047 14 1PX -0.23825 -0.16070 0.00064 -0.31847 0.12739 15 1PY -0.24098 -0.10150 -0.00029 0.15406 0.00216 16 1PZ 0.00002 0.00002 0.08116 0.00020 -0.00002 17 5 C 1S -0.02055 0.19513 -0.00002 -0.00065 0.05046 18 1PX -0.23825 0.16063 0.00061 -0.31849 -0.12732 19 1PY 0.24099 -0.10151 0.00031 -0.15404 0.00221 20 1PZ 0.00003 -0.00001 0.08116 0.00019 0.00002 21 6 C 1S -0.07108 -0.18965 -0.00004 0.02948 0.02298 22 1PX -0.06008 0.00758 -0.00062 0.33089 -0.04613 23 1PY 0.29964 0.21548 -0.00014 0.06087 0.37237 24 1PZ 0.00002 0.00002 0.14021 0.00024 0.00002 25 7 H 1S -0.22661 0.24483 0.00002 -0.02658 0.25618 26 8 H 1S -0.22357 -0.22932 0.00028 -0.13597 0.05273 27 9 H 1S -0.22358 0.22929 0.00024 -0.13600 -0.05271 28 10 H 1S -0.22660 -0.24485 0.00007 -0.02655 -0.25617 29 11 S 1S 0.00390 0.00000 0.00019 -0.09684 0.00000 30 1PX -0.05862 0.00001 -0.00040 0.22279 0.00004 31 1PY -0.00001 0.22110 -0.00002 -0.00003 -0.34386 32 1PZ 0.00001 0.00002 0.16722 0.00029 -0.00001 33 1D 0 -0.00335 0.00000 0.00003 -0.01830 0.00000 34 1D+1 0.00000 0.00000 0.02432 0.00004 0.00000 35 1D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 36 1D+2 -0.02080 0.00000 0.00004 -0.01946 0.00000 37 1D-2 0.00000 -0.00587 0.00000 0.00000 -0.00289 38 12 O 1S -0.04984 -0.00001 -0.18839 0.21640 0.00003 39 1PX -0.00502 0.00002 0.17048 -0.00423 0.00001 40 1PY -0.00001 0.16414 -0.00002 -0.00002 -0.28740 41 1PZ -0.03612 0.00000 -0.08986 0.28198 0.00004 42 13 O 1S -0.04985 0.00002 0.18755 0.21713 0.00003 43 1PX -0.00501 -0.00001 -0.17049 -0.00497 0.00000 44 1PY -0.00001 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0.000000 0.000000 6.924136 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924137 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796997 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796968 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772902 Mulliken charges: 1 1 C 0.043130 2 C 0.043139 3 C -0.169739 4 C -0.137197 5 C -0.137203 6 C -0.169737 7 H 0.157532 8 H 0.151151 9 H 0.151151 10 H 0.157530 11 S 2.444062 12 O -0.924136 13 O -0.924137 14 C -0.796997 15 H 0.227112 16 H 0.227112 17 C -0.796968 18 H 0.227097 19 H 0.227098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043130 2 C 0.043139 3 C -0.012207 4 C 0.013953 5 C 0.013948 6 C -0.012207 11 S 2.444062 12 O -0.924136 13 O -0.924137 14 C -0.342773 17 C -0.342773 APT charges: 1 1 C 0.135290 2 C 0.135291 3 C -0.190285 4 C -0.187294 5 C -0.187323 6 C -0.190269 7 H 0.187801 8 H 0.190332 9 H 0.190332 10 H 0.187798 11 S 3.461199 12 O -1.257620 13 O -1.257620 14 C -1.152418 15 H 0.271811 16 H 0.271814 17 C -1.152339 18 H 0.271793 19 H 0.271791 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135290 2 C 0.135291 3 C -0.002484 4 C 0.003037 5 C 0.003009 6 C -0.002471 11 S 3.461199 12 O -1.257620 13 O -1.257620 14 C -0.608793 17 C -0.608755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5798 Y= -0.0005 Z= -0.0008 Tot= 5.5798 N-N= 3.409422788797D+02 E-N=-6.097284113445D+02 KE=-3.445555284405D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177901 -1.007742 2 O -1.119270 -1.081575 3 O -1.044687 -0.846512 4 O -1.031679 -0.985968 5 O -0.998119 -1.003142 6 O -0.914574 -0.917565 7 O -0.892848 -0.861558 8 O -0.793021 -0.778369 9 O -0.760643 -0.732080 10 O -0.722746 -0.650912 11 O -0.645344 -0.624192 12 O -0.598437 -0.585392 13 O -0.595666 -0.562466 14 O -0.595333 -0.506895 15 O -0.555560 -0.498927 16 O -0.548505 -0.543505 17 O -0.539028 -0.473866 18 O -0.534167 -0.487160 19 O -0.523559 -0.436581 20 O -0.522525 -0.393924 21 O -0.480313 -0.458397 22 O -0.476064 -0.442128 23 O -0.459264 -0.434129 24 O -0.433018 -0.302729 25 O -0.428170 -0.264085 26 O -0.421127 -0.258097 27 O -0.406528 -0.303799 28 O -0.372839 -0.395690 29 O -0.361004 -0.390392 30 V -0.007543 -0.287269 31 V -0.007445 -0.285232 32 V 0.024029 -0.191630 33 V 0.076921 -0.243520 34 V 0.096711 -0.192168 35 V 0.107066 -0.157519 36 V 0.122455 -0.172412 37 V 0.133510 -0.123869 38 V 0.138720 -0.114752 39 V 0.145482 -0.223908 40 V 0.159421 -0.193436 41 V 0.162876 -0.174938 42 V 0.164828 -0.184037 43 V 0.169576 -0.270395 44 V 0.172264 -0.200778 45 V 0.177194 -0.212235 46 V 0.187929 -0.248237 47 V 0.197844 -0.259659 48 V 0.204092 -0.266009 49 V 0.206666 -0.257951 50 V 0.209457 -0.234398 51 V 0.211512 -0.228993 52 V 0.214949 -0.200604 53 V 0.322142 -0.117603 54 V 0.327233 -0.116752 55 V 0.329531 -0.111676 56 V 0.345281 -0.076492 57 V 0.361993 -0.039363 Total kinetic energy from orbitals=-3.445555284405D+01 Exact polarizability: 112.898 0.001 89.477 -0.008 0.001 42.425 Approx polarizability: 83.539 0.001 79.048 -0.005 0.001 32.950 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 --- -0.1363 -0.0330 -0.0094 3.3219 5.2102 7.3590 Low frequencies --- 51.9277 127.9530 230.9007 Diagonal vibrational polarizability: 47.8056664 41.0332174 107.7405125 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 -- 51.9273 127.9529 230.9007 Red. masses -- 5.0514 3.8516 3.5095 Frc consts -- 0.0080 0.0372 0.1102 IR Inten -- 7.7781 0.0000 12.2637 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 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 13 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 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 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4706 298.7524 299.3547 Red. masses -- 3.2575 10.8254 5.8793 Frc consts -- 0.1332 0.5693 0.3104 IR Inten -- 0.0000 13.0918 20.9614 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 1 0.00 0.00 -0.03 -0.22 0.03 0.00 0.37 0.04 0.00 8 1 0.00 0.00 -0.09 -0.23 -0.01 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 0.09 -0.22 0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 0.03 -0.21 -0.03 0.00 -0.38 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.22 0.00 0.42 0.00 0.16 0.00 -0.23 0.00 13 8 0.00 -0.22 0.00 0.42 0.00 -0.16 0.00 -0.23 0.00 14 6 0.00 0.00 -0.18 -0.08 -0.12 0.00 0.05 0.16 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 -0.12 0.00 0.10 0.13 0.00 17 6 0.00 0.00 0.18 -0.08 0.11 0.00 -0.05 0.16 0.00 18 1 0.03 -0.24 0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 19 1 -0.03 0.24 0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 325.0211 403.9759 450.0447 Red. masses -- 2.6801 2.5566 6.7341 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9624 14.1946 151.1653 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 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 -0.01 -0.09 0.13 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 6 0.00 0.00 -0.11 0.00 0.00 -0.01 0.09 0.13 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.2878 495.9033 535.1540 Red. masses -- 2.3522 12.6061 6.0886 Frc consts -- 0.2873 1.8265 1.0274 IR Inten -- 0.0000 151.6604 0.4613 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 1 0.00 0.00 -0.20 0.14 -0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 0.19 0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 0.14 0.15 0.00 -0.04 0.10 0.00 11 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 -0.12 0.12 0.00 -0.23 -0.11 0.00 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 6 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 0.00 18 1 0.10 -0.13 0.13 -0.09 -0.15 0.02 0.28 -0.12 0.01 19 1 -0.10 0.13 0.13 -0.09 -0.15 -0.02 0.28 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9221 638.1509 796.7942 Red. masses -- 6.5186 2.5566 1.1836 Frc consts -- 1.3230 0.6134 0.4427 IR Inten -- 23.0121 0.0000 43.7046 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 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 13 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 14 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 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 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.5936 824.5928 849.8825 Red. masses -- 4.5387 5.8586 6.3811 Frc consts -- 1.7012 2.3470 2.7156 IR Inten -- 38.4715 12.0174 198.8531 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 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 0.00 8 1 -0.01 0.06 0.00 0.30 0.08 0.00 0.13 -0.09 0.00 9 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 -0.13 -0.09 0.00 10 1 -0.04 0.06 0.00 0.15 -0.22 0.00 -0.10 0.01 0.00 11 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 12 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 -0.02 0.00 13 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 -0.15 0.32 0.00 0.13 0.14 0.00 0.24 -0.30 0.00 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 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 -0.24 -0.30 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 -0.25 -0.27 0.03 19 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 -0.25 -0.27 -0.03 19 20 21 A A A Frequencies -- 874.7809 884.6643 900.2482 Red. masses -- 1.4871 2.9423 1.8406 Frc consts -- 0.6705 1.3567 0.8789 IR Inten -- 0.0000 11.6365 61.7219 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 1 0.00 0.00 -0.42 0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 -0.18 0.13 -0.10 0.00 0.00 0.00 0.29 9 1 0.00 0.00 0.18 0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 14 6 0.00 0.00 0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 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 6 0.00 0.00 -0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 18 1 -0.07 -0.32 0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 19 1 0.07 0.32 0.16 -0.37 0.08 0.03 0.06 0.39 0.18 22 23 24 A A A Frequencies -- 913.3841 956.6068 983.7624 Red. masses -- 1.4423 1.4834 1.6445 Frc consts -- 0.7089 0.7998 0.9377 IR Inten -- 0.0000 1.9399 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 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 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 0.10 0.03 -0.07 0.02 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.5177 1035.9777 1052.3135 Red. masses -- 15.6358 1.2138 1.1911 Frc consts -- 9.7453 0.7675 0.7771 IR Inten -- 439.1195 93.2086 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 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 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 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 18 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 19 1 -0.11 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.5500 1136.7667 1146.3814 Red. masses -- 3.4622 1.4848 1.5252 Frc consts -- 2.3641 1.1305 1.1809 IR Inten -- 76.2655 15.7656 7.7153 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 1 -0.48 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.32 0.00 0.11 -0.39 0.00 -0.27 0.48 0.00 9 1 0.23 0.32 0.00 0.11 0.39 0.00 0.27 0.48 0.00 10 1 -0.48 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 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 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 18 1 -0.01 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 19 1 -0.01 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.6521 1204.2337 1209.0642 Red. masses -- 6.3948 1.1298 1.1618 Frc consts -- 5.2965 0.9654 1.0007 IR Inten -- 627.6791 131.5214 29.3076 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 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 10 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 11 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 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 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 18 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 19 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.35 0.27 34 35 36 A A A Frequencies -- 1219.1681 1232.5570 1246.1484 Red. masses -- 1.1983 1.2306 1.3670 Frc consts -- 1.0494 1.1015 1.2508 IR Inten -- 55.0091 116.4788 296.0594 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 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.04 0.04 0.00 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 9 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.20 0.26 0.00 10 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.04 -0.04 0.00 11 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 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 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 18 1 0.40 -0.14 0.18 0.14 -0.15 0.16 0.40 -0.09 0.15 19 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 0.40 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.1579 1288.7223 1374.6567 Red. masses -- 1.9369 1.5780 3.9627 Frc consts -- 1.8007 1.5441 4.4119 IR Inten -- 51.8670 0.2392 57.7314 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 1 -0.62 -0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 8 1 0.06 -0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 11 16 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 14 6 -0.09 -0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 15 1 -0.03 0.11 -0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 16 1 -0.03 0.11 0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 17 6 0.09 -0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 18 1 0.03 0.11 -0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 0.11 0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1497.7926 1518.6116 1642.2057 Red. masses -- 5.1409 5.6012 10.3244 Frc consts -- 6.7950 7.6107 16.4048 IR Inten -- 6.1583 78.3548 0.8581 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 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 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 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1660.4294 2657.5048 2658.8073 Red. masses -- 11.3474 1.0840 1.0853 Frc consts -- 18.4326 4.5107 4.5205 IR Inten -- 2.6815 0.0395 326.0832 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 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 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 0.38 0.07 0.32 -0.37 17 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 0.07 -0.32 -0.38 19 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 -0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2739.9423 2745.2904 2746.9784 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6439 4.6767 4.7529 IR Inten -- 265.5076 24.1887 4.6731 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 1 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 8 1 0.06 0.03 0.00 -0.01 -0.01 0.00 0.55 0.32 0.00 9 1 -0.06 0.03 0.00 -0.01 0.01 0.00 -0.55 0.32 0.00 10 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 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 0.06 17 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 18 1 -0.06 0.29 0.39 -0.06 0.29 0.38 0.01 -0.05 -0.07 19 1 -0.06 0.29 -0.39 -0.06 0.29 -0.38 0.01 -0.05 0.07 49 50 51 A A A Frequencies -- 2753.5858 2758.0230 2767.3015 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7801 4.8054 4.8652 IR Inten -- 88.3852 331.7829 81.9571 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 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 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 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.082742670.530383008.25533 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 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 0.67580 0.59993 Zero-point vibrational energy 357590.5 (Joules/Mol) 85.46619 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.71 184.10 332.21 379.07 429.84 (Kelvin) 430.70 467.63 581.23 647.51 655.06 713.49 769.97 844.45 918.16 1146.41 1147.56 1186.40 1222.79 1258.61 1272.83 1295.25 1314.15 1376.34 1415.41 1479.81 1490.54 1514.04 1548.91 1635.55 1649.39 1705.89 1732.62 1739.57 1754.11 1773.37 1792.93 1807.33 1854.18 1977.82 2154.99 2184.94 2362.76 2388.98 3823.55 3825.43 3942.16 3949.86 3952.28 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= 0.000004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.994 93.710 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 4.743 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 0.175741D-46 -46.755126 -107.657657 Total V=0 0.779739D+16 15.891949 36.592565 Vib (Bot) 0.239432D-60 -60.620817 -139.584591 Vib (Bot) 1 0.398025D+01 0.599911 1.381346 Vib (Bot) 2 0.159410D+01 0.202514 0.466307 Vib (Bot) 3 0.852664D+00 -0.069222 -0.159390 Vib (Bot) 4 0.735939D+00 -0.133158 -0.306608 Vib (Bot) 5 0.637016D+00 -0.195850 -0.450960 Vib (Bot) 6 0.635520D+00 -0.196871 -0.453312 Vib (Bot) 7 0.576625D+00 -0.239107 -0.550564 Vib (Bot) 8 0.439918D+00 -0.356629 -0.821167 Vib (Bot) 9 0.381031D+00 -0.419039 -0.964874 Vib (Bot) 10 0.375036D+00 -0.425927 -0.980733 Vib (Bot) 11 0.332625D+00 -0.478045 -1.100740 Vib (Bot) 12 0.297410D+00 -0.526645 -1.212644 Vib (Bot) 13 0.257827D+00 -0.588671 -1.355466 Vib (V=0) 0.106233D+03 2.026258 4.665632 Vib (V=0) 1 0.451154D+01 0.654325 1.506638 Vib (V=0) 2 0.217067D+01 0.336594 0.775036 Vib (V=0) 3 0.148845D+01 0.172735 0.397736 Vib (V=0) 4 0.138972D+01 0.142928 0.329104 Vib (V=0) 5 0.130981D+01 0.117208 0.269881 Vib (V=0) 6 0.130863D+01 0.116817 0.268982 Vib (V=0) 7 0.126321D+01 0.101477 0.233660 Vib (V=0) 8 0.116598D+01 0.066691 0.153561 Vib (V=0) 9 0.112864D+01 0.052554 0.121011 Vib (V=0) 10 0.112502D+01 0.051161 0.117802 Vib (V=0) 11 0.110053D+01 0.041603 0.095794 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 0.857387D+06 5.933177 13.661644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232355 -0.000100664 0.000000052 2 6 -0.000232379 -0.000098043 -0.000000043 3 6 0.000037045 0.000202281 0.000000046 4 6 0.000148051 -0.000127900 -0.000000035 5 6 -0.000148155 -0.000128069 0.000000051 6 6 -0.000036637 0.000203020 -0.000000011 7 1 -0.000044354 -0.000000688 0.000000029 8 1 -0.000034939 -0.000025500 -0.000000008 9 1 0.000034953 -0.000025457 -0.000000026 10 1 0.000044308 -0.000000827 -0.000000012 11 16 0.000028806 0.000029143 -0.000000004 12 8 -0.000000168 0.000040966 -0.000012907 13 8 -0.000000552 0.000041083 0.000012985 14 6 0.000076555 -0.000169820 -0.000000477 15 1 0.000040479 0.000088847 -0.000000377 16 1 0.000040413 0.000088714 0.000000710 17 6 -0.000107719 -0.000195374 0.000000481 18 1 -0.000039138 0.000089299 -0.000000229 19 1 -0.000038924 0.000088989 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232379 RMS 0.000086320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245487 RMS 0.000046764 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 0.21585 0.22410 0.24275 0.25027 Eigenvalues --- 0.25128 0.26288 0.26400 0.27461 0.28067 Eigenvalues --- 0.28305 0.28526 0.36953 0.39075 0.46341 Eigenvalues --- 0.46668 0.51546 0.52342 0.53814 0.54534 Eigenvalues --- 0.68752 Angle between quadratic step and forces= 41.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040727 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 -0.00025 0.00000 -0.00104 -0.00104 2.68187 R2 2.63217 0.00007 0.00000 0.00063 0.00063 2.63280 R3 2.81669 -0.00008 0.00000 0.00005 0.00005 2.81674 R4 2.63217 0.00007 0.00000 0.00063 0.00063 2.63280 R5 2.81667 -0.00008 0.00000 0.00007 0.00007 2.81674 R6 2.65080 -0.00017 0.00000 -0.00076 -0.00076 2.65004 R7 2.05701 -0.00004 0.00000 -0.00018 -0.00018 2.05683 R8 2.63705 0.00004 0.00000 0.00061 0.00061 2.63767 R9 2.05882 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65080 -0.00017 0.00000 -0.00076 -0.00076 2.65004 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05701 -0.00004 0.00000 -0.00018 -0.00018 2.05683 R13 2.73339 -0.00001 0.00000 -0.00001 -0.00001 2.73338 R14 2.73339 -0.00001 0.00000 -0.00001 -0.00001 2.73338 R15 3.36310 -0.00009 0.00000 -0.00032 -0.00032 3.36278 R16 3.36328 -0.00013 0.00000 -0.00050 -0.00050 3.36278 R17 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R18 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R19 2.09756 -0.00003 0.00000 -0.00009 -0.00009 2.09747 R20 2.09756 -0.00003 0.00000 -0.00009 -0.00009 2.09747 A1 2.09653 0.00002 0.00000 0.00016 0.00016 2.09669 A2 2.01455 -0.00001 0.00000 -0.00003 -0.00003 2.01453 A3 2.17210 -0.00001 0.00000 -0.00013 -0.00013 2.17197 A4 2.09652 0.00002 0.00000 0.00017 0.00017 2.09669 A5 2.01456 0.00000 0.00000 -0.00003 -0.00003 2.01453 A6 2.17211 -0.00002 0.00000 -0.00014 -0.00014 2.17197 A7 2.08420 -0.00003 0.00000 -0.00027 -0.00027 2.08392 A8 2.10171 0.00001 0.00000 -0.00013 -0.00013 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 2.08419 -0.00003 0.00000 -0.00027 -0.00027 2.08392 A17 2.10172 0.00001 0.00000 -0.00014 -0.00014 2.10158 A18 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A19 2.07422 0.00002 0.00000 0.00040 0.00040 2.07463 A20 1.90875 0.00001 0.00000 -0.00008 -0.00008 1.90867 A21 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A22 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A23 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A24 1.72181 -0.00008 0.00000 -0.00024 -0.00024 1.72158 A25 1.83695 0.00004 0.00000 0.00013 0.00013 1.83707 A26 1.94826 -0.00006 0.00000 -0.00094 -0.00094 1.94732 A27 1.94826 -0.00006 0.00000 -0.00094 -0.00094 1.94732 A28 1.95891 0.00003 0.00000 0.00049 0.00049 1.95940 A29 1.95890 0.00003 0.00000 0.00049 0.00049 1.95940 A30 1.81601 0.00003 0.00000 0.00072 0.00072 1.81673 A31 1.83691 0.00005 0.00000 0.00017 0.00017 1.83708 A32 1.94830 -0.00007 0.00000 -0.00098 -0.00098 1.94732 A33 1.94829 -0.00007 0.00000 -0.00097 -0.00097 1.94732 A34 1.95887 0.00003 0.00000 0.00052 0.00052 1.95940 A35 1.95887 0.00003 0.00000 0.00053 0.00053 1.95940 A36 1.81606 0.00003 0.00000 0.00068 0.00068 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 2.12943 0.00002 0.00000 0.00015 0.00015 2.12959 D11 -2.12945 -0.00002 0.00000 -0.00014 -0.00014 -2.12959 D12 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D13 -1.01216 0.00002 0.00000 0.00016 0.00016 -1.01201 D14 1.01214 -0.00002 0.00000 -0.00013 -0.00013 1.01201 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 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 2.12943 0.00003 0.00000 0.00016 0.00016 2.12959 D21 -2.12936 -0.00003 0.00000 -0.00023 -0.00023 -2.12959 D22 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 -1.01217 0.00003 0.00000 0.00016 0.00016 -1.01201 D24 1.01223 -0.00003 0.00000 -0.00022 -0.00022 1.01201 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 -1.99207 0.00002 0.00000 0.00018 0.00018 -1.99189 D38 2.16858 0.00006 0.00000 0.00097 0.00097 2.16954 D39 0.13046 -0.00001 0.00000 -0.00060 -0.00060 0.12985 D40 1.99212 -0.00002 0.00000 -0.00022 -0.00022 1.99189 D41 -0.13042 0.00001 0.00000 0.00057 0.00057 -0.12985 D42 -2.16854 -0.00006 0.00000 -0.00100 -0.00100 -2.16954 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 -2.12251 0.00004 0.00000 0.00076 0.00077 -2.12175 D45 2.12255 -0.00004 0.00000 -0.00081 -0.00081 2.12175 D46 1.99208 -0.00002 0.00000 -0.00019 -0.00019 1.99189 D47 -0.13046 0.00001 0.00000 0.00060 0.00060 -0.12985 D48 -2.16859 -0.00006 0.00000 -0.00096 -0.00096 -2.16954 D49 -1.99214 0.00002 0.00000 0.00025 0.00025 -1.99189 D50 2.16851 0.00006 0.00000 0.00104 0.00104 2.16954 D51 0.13037 -0.00001 0.00000 -0.00052 -0.00052 0.12985 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D53 -2.12257 0.00003 0.00000 0.00082 0.00082 -2.12175 D54 2.12249 -0.00003 0.00000 -0.00074 -0.00074 2.12175 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-8.078271D-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(1,14) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7797 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.7798 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1225 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.4253 -DE/DX = 0.0 ! ! A3 A(6,1,14) 124.4521 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1219 -DE/DX = 0.0 ! ! A5 A(1,2,17) 115.4255 -DE/DX = 0.0 ! ! A6 A(3,2,17) 124.4526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4158 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4194 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4622 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4621 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5159 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4155 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4197 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1648 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8443 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3634 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3624 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3637 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3621 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6526 -DE/DX = -0.0001 ! ! A25 A(1,14,11) 105.2494 -DE/DX = 0.0 ! ! A26 A(1,14,15) 111.6272 -DE/DX = -0.0001 ! ! A27 A(1,14,16) 111.6268 -DE/DX = -0.0001 ! ! A28 A(11,14,15) 112.237 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2368 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0499 -DE/DX = 0.0 ! ! A31 A(2,17,11) 105.2471 -DE/DX = 0.0 ! ! A32 A(2,17,18) 111.6292 -DE/DX = -0.0001 ! ! A33 A(2,17,19) 111.6285 -DE/DX = -0.0001 ! ! A34 A(11,17,18) 112.2352 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2348 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0523 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -180.0004 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0001 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0003 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 122.0076 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -122.0086 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 179.9991 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -57.9926 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0001 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 180.0003 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 0.0016 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 122.0073 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -122.0034 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) 180.0014 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -57.9929 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 57.9964 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9999 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0001 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0001 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -114.1373 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.2503 -DE/DX = 0.0001 ! ! D39 D(12,11,14,16) 7.4746 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 114.1399 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4726 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.2482 -DE/DX = -0.0001 ! ! D43 D(17,11,14,1) 0.0015 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.611 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.6134 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 114.1378 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4746 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.2509 -DE/DX = -0.0001 ! ! D49 D(13,11,17,2) -114.1415 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.2462 -DE/DX = 0.0001 ! ! D51 D(13,11,17,19) 7.4699 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -0.0017 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.6141 -DE/DX = 0.0 ! ! 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