Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13884. 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 17-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\che letropic\endo\exercise3_cheletropic_endo_TS_minimum_pm6_trial1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=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; 1/14=-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; 1/14=-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; ------------------------------------------------ exercise3_cheletropic_endo_TS_minimum_pm6_trial1 ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99778 -0.13919 0.00241 C 0.448 -0.13919 0.00241 C 1.14668 1.05125 0.00241 C 0.42019 2.25374 0.00254 C -0.96977 2.25374 0.00266 C -1.69632 1.05128 0.00266 C -1.42479 -1.5329 0.00218 C 0.87497 -1.53274 0.00227 H 2.24547 1.06779 0.00226 H 0.96616 3.20898 0.00256 H -1.51578 3.20895 0.00289 H -2.79509 1.06798 0.00286 S -0.27512 -1.65889 -2.10044 O -1.04957 -0.50906 -1.61274 O 1.29248 -1.18037 -2.42064 H 1.91769 -1.77281 0.00224 H 0.14571 -2.31573 0.00219 H -0.69551 -2.31588 0.00205 H -2.46751 -1.77299 0.00214 Add virtual bond connecting atoms O14 and C1 Dist= 3.13D+00. The following ModRedundant input section has been read: B 8 13 F B 7 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(1,14) 1.6578 estimate D2E/DX2 ! ! R5 R(2,3) 1.3803 estimate D2E/DX2 ! ! R6 R(2,8) 1.4575 estimate D2E/DX2 ! ! R7 R(3,4) 1.4049 estimate D2E/DX2 ! ! R8 R(3,9) 1.0989 estimate D2E/DX2 ! ! R9 R(4,5) 1.39 estimate D2E/DX2 ! ! R10 R(4,10) 1.1003 estimate D2E/DX2 ! ! R11 R(5,6) 1.4049 estimate D2E/DX2 ! ! R12 R(5,11) 1.1002 estimate D2E/DX2 ! ! R13 R(6,12) 1.0989 estimate D2E/DX2 ! ! R14 R(7,13) 2.3997 Frozen ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(7,19) 1.07 estimate D2E/DX2 ! ! R17 R(8,13) 2.4 Frozen ! ! R18 R(8,16) 1.07 estimate D2E/DX2 ! ! R19 R(8,17) 1.07 estimate D2E/DX2 ! ! R20 R(13,14) 1.4696 estimate D2E/DX2 ! ! R21 R(13,15) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(2,1,14) 91.7903 estimate D2E/DX2 ! ! A4 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A5 A(6,1,14) 100.1834 estimate D2E/DX2 ! ! A6 A(7,1,14) 77.1363 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A9 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A11 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A12 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A14 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A15 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A17 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A18 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A19 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A20 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A21 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A22 A(1,7,18) 120.0 estimate D2E/DX2 ! ! A23 A(1,7,19) 120.0 estimate D2E/DX2 ! ! A24 A(18,7,19) 120.0 estimate D2E/DX2 ! ! A25 A(2,8,16) 120.0 estimate D2E/DX2 ! ! A26 A(2,8,17) 120.0 estimate D2E/DX2 ! ! A27 A(16,8,17) 120.0 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.5183 estimate D2E/DX2 ! ! A29 A(1,14,13) 118.7787 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 102.8984 estimate D2E/DX2 ! ! D6 D(14,1,2,8) -77.0957 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D11 D(14,1,6,5) -98.1634 estimate D2E/DX2 ! ! D12 D(14,1,6,12) 81.8366 estimate D2E/DX2 ! ! D13 D(2,1,7,18) 0.0 estimate D2E/DX2 ! ! D14 D(2,1,7,19) 180.0 estimate D2E/DX2 ! ! D15 D(6,1,7,18) -179.9969 estimate D2E/DX2 ! ! D16 D(6,1,7,19) 0.0031 estimate D2E/DX2 ! ! D17 D(14,1,7,18) 87.9111 estimate D2E/DX2 ! ! D18 D(14,1,7,19) -92.0889 estimate D2E/DX2 ! ! D19 D(2,1,14,13) 51.7785 estimate D2E/DX2 ! ! D20 D(6,1,14,13) 173.1143 estimate D2E/DX2 ! ! D21 D(7,1,14,13) -55.2884 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D23 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D24 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D25 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D26 D(1,2,8,16) 180.0 estimate D2E/DX2 ! ! D27 D(1,2,8,17) 0.0 estimate D2E/DX2 ! ! D28 D(3,2,8,16) 0.0069 estimate D2E/DX2 ! ! D29 D(3,2,8,17) -179.9931 estimate D2E/DX2 ! ! D30 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D31 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D32 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D35 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D36 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D37 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D39 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D40 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D41 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D42 D(15,13,14,1) -85.3275 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 102 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997783 -0.139185 0.002410 2 6 0 0.447996 -0.139185 0.002410 3 6 0 1.146684 1.051255 0.002410 4 6 0 0.420189 2.253743 0.002540 5 6 0 -0.969774 2.253742 0.002657 6 6 0 -1.696324 1.051277 0.002662 7 6 0 -1.424787 -1.532904 0.002180 8 6 0 0.874973 -1.532744 0.002267 9 1 0 2.245471 1.067788 0.002263 10 1 0 0.966156 3.208985 0.002560 11 1 0 -1.515779 3.208951 0.002895 12 1 0 -2.795086 1.067979 0.002864 13 16 0 -0.275123 -1.658887 -2.100438 14 8 0 -1.049573 -0.509059 -1.612743 15 8 0 1.292482 -1.180366 -2.420642 16 1 0 1.917695 -1.772810 0.002242 17 1 0 0.145709 -2.315735 0.002186 18 1 0 -0.695512 -2.315884 0.002050 19 1 0 -2.467505 -1.772985 0.002140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 S 2.693269 2.693392 3.713270 4.496070 4.496021 14 O 1.657772 2.233437 3.141153 3.521706 3.201398 15 O 3.492928 2.769186 3.297357 4.292529 4.773182 16 H 3.341967 2.197440 2.927422 4.296004 4.954856 17 H 2.458646 2.197440 3.512630 4.577714 4.703660 18 H 2.197586 2.458786 3.838139 4.703858 4.577849 19 H 2.197586 3.342073 4.586796 4.955130 4.296246 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 S 3.713196 2.399708 2.400000 4.267259 5.446058 14 O 2.337192 1.948595 2.712944 3.993996 4.527274 15 O 4.448099 3.657581 2.483741 3.439890 5.024419 16 H 4.586567 3.351080 1.070000 2.859447 5.071854 17 H 3.837949 1.754788 1.070000 3.982113 5.585307 18 H 3.512748 1.070000 1.754916 4.483148 5.769343 19 H 2.927657 1.070000 3.351101 5.502921 6.050624 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 S 5.446015 4.267304 0.000000 14 O 4.080591 2.853778 1.469600 0.000000 15 O 5.746821 5.257057 1.670000 2.566822 0.000000 16 H 6.050346 5.502761 3.040180 3.606927 2.571429 17 H 5.769115 4.483056 2.242672 2.701995 2.911056 18 H 5.585395 3.982303 2.242505 2.448987 3.333311 19 H 5.072028 2.859788 3.039801 2.493168 4.512048 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 2.669040 0.841221 0.000000 19 H 4.385200 2.668982 1.853294 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 -0.512587 -0.845289 0.473539 2 6 0 -0.334746 0.562305 0.751617 3 6 0 -1.302804 1.474924 0.383783 4 6 0 -2.456897 1.002337 -0.263136 5 6 0 -2.627924 -0.350930 -0.530375 6 6 0 -1.652648 -1.293022 -0.162822 7 6 0 0.668974 -1.533053 0.979184 8 6 0 0.951682 0.705988 1.421525 9 1 0 -1.182217 2.547935 0.588016 10 1 0 -3.235508 1.720353 -0.561103 11 1 0 -3.540925 -0.696078 -1.038162 12 1 0 -1.802683 -2.359528 -0.381023 13 16 0 1.864498 -0.189396 -0.609498 14 8 0 0.532565 -0.776680 -0.811434 15 8 0 1.777189 1.468130 -0.793571 16 1 0 1.292507 1.674310 1.723336 17 1 0 1.555264 -0.156852 1.611514 18 1 0 1.451981 -0.975868 1.449658 19 1 0 0.753295 -2.595093 0.879879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8613148 0.9639453 0.8309626 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.968649991216 -1.597364398588 0.894859152328 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 -0.632577683001 1.062603258306 1.420351214788 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 -2.461943375131 2.787202314482 0.725244669001 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 -4.642861973083 1.894141870007 -0.497255366692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.966057255017 -0.663161151564 -1.002263495789 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 -3.123052796362 -2.443458189568 -0.307688771134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 1.264178478339 -2.897050975644 1.850389004238 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 1.798417845741 1.334124334617 2.686292560798 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -2.234067135712 4.814900211516 1.111190051467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.114224852336 3.250995662557 -1.060330144897 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -6.691379225610 -1.315396107518 -1.961842073741 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.406576719598 -4.458862334362 -0.720028964330 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 S13 Shell 13 SPD 6 bf 37 - 45 3.523389975364 -0.357907486916 -1.151784168354 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 O14 Shell 14 SP 6 bf 46 - 49 1.006402062966 -1.467711615210 -1.533388124492 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 O15 Shell 15 SP 6 bf 50 - 53 3.358399712216 2.774363775211 -1.499631245090 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 H16 Shell 16 S 6 bf 54 - 54 2.442484805059 3.163987945032 3.256633714273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 2.939022735428 -0.296406955370 3.045319562553 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 H18 Shell 18 S 6 bf 56 - 56 2.743845613347 -1.844122921778 2.739455832114 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 1.423521470519 -4.904015361729 1.662729867669 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 356.6934668420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RPM6) = 0.339581614886 A.U. after 129 cycles NFock=128 Conv=0.16D-04 -V/T= 1.0099 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G09W\l502.exe at Fri Nov 17 10:16:10 2017. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1