Entering Link 1 = C:\G09W\l1.exe PID= 3956. 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 15-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.15585 0.18157 -0.62518 C 2.45679 1.15473 -0.01027 C 1.22939 0.87448 0.7547 C 0.82661 -0.55028 0.89335 C 1.62589 -1.54764 0.16037 C 2.71985 -1.20778 -0.54805 H 0.79724 2.92412 1.18103 H 4.05999 0.39126 -1.19387 H 2.76843 2.19851 -0.05905 C 0.51873 1.88511 1.2823 C -0.21238 -0.94179 1.64991 H 1.29197 -2.58273 0.23185 H 3.31463 -1.94797 -1.08117 H -0.82306 -0.26539 2.23004 S 0.95861 -0.54602 -1.09007 O 0.97961 -1.60226 -2.02041 O 1.37125 0.79849 -1.04641 H -0.39815 1.75065 1.8383 H -0.51709 -1.97257 1.75777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4732 estimate D2E/DX2 ! ! R5 R(2,9) 1.0904 estimate D2E/DX2 ! ! R6 R(2,17) 1.5424 estimate D2E/DX2 ! ! R7 R(3,4) 1.4871 estimate D2E/DX2 ! ! R8 R(3,10) 1.3434 estimate D2E/DX2 ! ! R9 R(4,5) 1.4734 estimate D2E/DX2 ! ! R10 R(4,11) 1.3436 estimate D2E/DX2 ! ! R11 R(5,6) 1.3469 estimate D2E/DX2 ! ! R12 R(5,12) 1.09 estimate D2E/DX2 ! ! R13 R(5,15) 1.7355 estimate D2E/DX2 ! ! R14 R(6,13) 1.089 estimate D2E/DX2 ! ! R15 R(7,10) 1.0804 estimate D2E/DX2 ! ! R16 R(10,18) 1.0807 estimate D2E/DX2 ! ! R17 R(11,14) 1.0803 estimate D2E/DX2 ! ! R18 R(11,19) 1.0803 estimate D2E/DX2 ! ! R19 R(15,16) 1.4077 estimate D2E/DX2 ! ! R20 R(15,17) 1.4071 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6049 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.0373 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3577 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1466 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5282 estimate D2E/DX2 ! ! A6 A(1,2,17) 83.783 estimate D2E/DX2 ! ! A7 A(3,2,9) 116.3239 estimate D2E/DX2 ! ! A8 A(3,2,17) 73.6505 estimate D2E/DX2 ! ! A9 A(9,2,17) 113.0907 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.1514 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.1038 estimate D2E/DX2 ! ! A12 A(4,3,10) 122.7421 estimate D2E/DX2 ! ! A13 A(3,4,5) 117.0802 estimate D2E/DX2 ! ! A14 A(3,4,11) 122.7614 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.158 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.104 estimate D2E/DX2 ! ! A17 A(4,5,12) 116.3608 estimate D2E/DX2 ! ! A18 A(4,5,15) 76.0658 estimate D2E/DX2 ! ! A19 A(6,5,12) 121.5305 estimate D2E/DX2 ! ! A20 A(6,5,15) 77.743 estimate D2E/DX2 ! ! A21 A(12,5,15) 118.5241 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.7368 estimate D2E/DX2 ! ! A23 A(1,6,13) 117.2848 estimate D2E/DX2 ! ! A24 A(5,6,13) 121.9782 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.3848 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.8671 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.7413 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.855 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.5311 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.6054 estimate D2E/DX2 ! ! A31 A(5,15,16) 92.1434 estimate D2E/DX2 ! ! A32 A(5,15,17) 114.6042 estimate D2E/DX2 ! ! A33 A(16,15,17) 137.1464 estimate D2E/DX2 ! ! A34 A(2,17,15) 116.6117 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3579 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9271 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -66.5988 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 179.7071 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.1379 estimate D2E/DX2 ! ! D6 D(8,1,2,17) 113.4662 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.3086 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 178.8558 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 178.6293 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -1.2063 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 3.5321 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -175.8796 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -176.8776 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 3.7108 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 75.0112 estimate D2E/DX2 ! ! D16 D(17,2,3,10) -104.4004 estimate D2E/DX2 ! ! D17 D(1,2,17,15) 55.4639 estimate D2E/DX2 ! ! D18 D(3,2,17,15) -70.6752 estimate D2E/DX2 ! ! D19 D(9,2,17,15) 177.1577 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -4.9672 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 174.7999 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 174.4277 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -5.8052 estimate D2E/DX2 ! ! D24 D(2,3,10,7) -0.1014 estimate D2E/DX2 ! ! D25 D(2,3,10,18) 178.8812 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -179.479 estimate D2E/DX2 ! ! D27 D(4,3,10,18) -0.4963 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 3.5996 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -177.1751 estimate D2E/DX2 ! ! D30 D(3,4,5,15) -61.9514 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -176.1739 estimate D2E/DX2 ! ! D32 D(11,4,5,12) 3.0514 estimate D2E/DX2 ! ! D33 D(11,4,5,15) 118.2751 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -1.2731 estimate D2E/DX2 ! ! D35 D(3,4,11,19) 179.8624 estimate D2E/DX2 ! ! D36 D(5,4,11,14) 178.4871 estimate D2E/DX2 ! ! D37 D(5,4,11,19) -0.3775 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -0.4303 estimate D2E/DX2 ! ! D39 D(4,5,6,13) 179.3975 estimate D2E/DX2 ! ! D40 D(12,5,6,1) -179.6159 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 0.2118 estimate D2E/DX2 ! ! D42 D(15,5,6,1) 64.279 estimate D2E/DX2 ! ! D43 D(15,5,6,13) -115.8933 estimate D2E/DX2 ! ! D44 D(4,5,15,16) -151.6787 estimate D2E/DX2 ! ! D45 D(4,5,15,17) 62.8335 estimate D2E/DX2 ! ! D46 D(6,5,15,16) 80.4241 estimate D2E/DX2 ! ! D47 D(6,5,15,17) -65.0637 estimate D2E/DX2 ! ! D48 D(12,5,15,16) -38.9829 estimate D2E/DX2 ! ! D49 D(12,5,15,17) 175.5294 estimate D2E/DX2 ! ! D50 D(5,15,17,2) 6.399 estimate D2E/DX2 ! ! D51 D(16,15,17,2) -117.2476 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 3.155846 0.181566 -0.625183 2 6 0 2.456792 1.154727 -0.010274 3 6 0 1.229390 0.874482 0.754700 4 6 0 0.826610 -0.550275 0.893351 5 6 0 1.625893 -1.547641 0.160365 6 6 0 2.719848 -1.207776 -0.548047 7 1 0 0.797239 2.924118 1.181032 8 1 0 4.059985 0.391263 -1.193867 9 1 0 2.768426 2.198512 -0.059053 10 6 0 0.518726 1.885108 1.282295 11 6 0 -0.212383 -0.941787 1.649914 12 1 0 1.291973 -2.582731 0.231848 13 1 0 3.314634 -1.947969 -1.081170 14 1 0 -0.823064 -0.265390 2.230036 15 16 0 0.958609 -0.546023 -1.090073 16 8 0 0.979607 -1.602256 -2.020410 17 8 0 1.371253 0.798494 -1.046412 18 1 0 -0.398145 1.750649 1.838301 19 1 0 -0.517088 -1.972571 1.757772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346786 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873049 2.468661 1.346883 7 H 4.043146 2.702604 2.137644 3.486406 4.661015 8 H 1.088504 2.134010 3.470257 3.962031 3.393832 9 H 2.130415 1.090405 2.187209 3.497650 3.922651 10 C 3.673545 2.441371 1.343415 2.485389 3.777342 11 C 4.216984 3.778371 2.485749 1.343568 2.442350 12 H 3.442363 3.922247 3.497086 2.187470 1.089965 13 H 2.183588 3.392556 3.960415 3.470237 2.133897 14 H 4.917700 4.218196 2.772813 2.142268 3.453273 15 S 2.360797 2.510592 2.344002 1.987816 1.735541 16 O 3.140811 3.718021 3.727983 3.101625 2.275181 17 O 1.934633 1.542361 1.808288 2.424561 2.650566 18 H 4.600177 3.452972 2.142599 2.772581 4.217928 19 H 4.879470 4.663683 3.487413 2.139082 2.706408 6 7 8 9 10 6 C 0.000000 7 H 4.874288 0.000000 8 H 2.184028 4.764558 0.000000 9 H 3.441551 2.439240 2.494409 0.000000 10 C 4.214383 1.080447 4.572031 2.637913 0.000000 11 C 3.674202 4.022985 5.302569 4.654811 2.942958 12 H 2.130156 5.609911 4.305716 5.012467 4.654346 13 H 1.088979 5.932290 2.457693 4.305389 5.300523 14 H 4.599789 3.728103 5.999873 4.920319 2.706151 15 S 1.957977 4.150402 3.241576 3.445420 3.425204 16 O 2.313419 5.547121 3.761120 4.636015 4.825141 17 O 2.468237 3.131977 2.723391 2.210661 2.707473 18 H 4.916179 1.799437 5.560296 3.718562 1.080682 19 H 4.047155 5.102710 5.937127 5.611897 4.022521 11 12 13 14 15 11 C 0.000000 12 H 2.639450 0.000000 13 H 4.572862 2.493611 0.000000 14 H 1.080271 3.719705 5.560189 0.000000 15 S 3.005890 2.450874 2.741603 3.778390 0.000000 16 O 3.915142 2.476201 2.540480 4.806571 1.407692 17 O 3.578639 3.615649 3.364669 4.084359 1.407092 18 H 2.705404 4.920912 5.998984 2.097242 3.961169 19 H 1.080275 2.444062 4.768888 1.797532 3.510404 16 17 18 19 16 O 0.000000 17 O 2.620241 0.000000 18 H 5.294320 3.515529 0.000000 19 H 4.080673 4.371279 3.725990 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 -0.712600 -1.553488 0.823176 2 6 0 0.559336 -1.604103 0.383348 3 6 0 1.350469 -0.387283 0.130965 4 6 0 0.714069 0.916096 0.458968 5 6 0 -0.691023 0.884021 0.901175 6 6 0 -1.360014 -0.271726 1.076659 7 1 0 3.056034 -1.423257 -0.635409 8 1 0 -1.297077 -2.453657 1.004623 9 1 0 1.057677 -2.554060 0.187845 10 6 0 2.586887 -0.482555 -0.385717 11 6 0 1.367221 2.086864 0.370260 12 1 0 -1.160265 1.848984 1.092699 13 1 0 -2.395583 -0.293353 1.412823 14 1 0 2.402713 2.177530 0.076112 15 16 0 -0.745197 0.241347 -0.710078 16 8 0 -2.063481 0.695513 -0.903616 17 8 0 -0.030993 -0.958080 -0.886709 18 1 0 3.212671 0.369186 -0.611118 19 1 0 0.916700 3.040665 0.603259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8045243 1.3383204 1.0424960 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.346618019911 -2.935667315943 1.555577213464 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 1.056992646463 -3.031315557900 0.724422262966 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 2.552016830822 -0.731859710747 0.247487586381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.349395292890 1.731170242069 0.867323100896 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 -1.305844274026 1.670556802677 1.702974529415 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 -2.570054818969 -0.513486888005 2.034591424800 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 5.775067870194 -2.689565124765 -1.200748602385 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.451121229382 -4.636740278820 1.898461787098 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 1.998720239300 -4.826473160911 0.354975228914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 4.888507470581 -0.911896398742 -0.728898677944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 2.583673916853 3.943602155257 0.699690420200 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.192584025383 3.494072728377 2.064902622580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -4.526995782009 -0.554357530549 2.669849220530 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.540468866347 4.114934793187 0.143830413187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -1.408218299551 0.456078824532 -1.341852295574 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.899414000970 1.314328295141 -1.707586835622 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -0.058568186341 -1.810507939360 -1.675636774588 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.071068859464 0.697660126469 -1.154846227195 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 1.732311224571 5.746024436264 1.139994007067 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 369.1762513229 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) = 0.289962258180 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 1.0082 ********************************************************************** 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 -- -1.35243 -1.18487 -1.09684 -1.04390 -1.02118 Alpha occ. eigenvalues -- -0.93052 -0.87752 -0.82064 -0.76525 -0.72229 Alpha occ. eigenvalues -- -0.66706 -0.63841 -0.62787 -0.61094 -0.59151 Alpha occ. eigenvalues -- -0.56960 -0.53999 -0.53114 -0.51655 -0.50273 Alpha occ. eigenvalues -- -0.48901 -0.47696 -0.45398 -0.45224 -0.43004 Alpha occ. eigenvalues -- -0.38523 -0.35562 -0.32252 -0.30739 Alpha virt. eigenvalues -- -0.02279 0.00038 0.00473 0.01601 0.06294 Alpha virt. eigenvalues -- 0.07537 0.10440 0.11382 0.11942 0.12958 Alpha virt. eigenvalues -- 0.14385 0.15307 0.17255 0.18325 0.19073 Alpha virt. eigenvalues -- 0.19963 0.20177 0.20548 0.21428 0.21625 Alpha virt. eigenvalues -- 0.21637 0.22316 0.23840 0.30499 0.30976 Alpha virt. eigenvalues -- 0.31683 0.33155 0.34714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.35243 -1.18487 -1.09684 -1.04390 -1.02118 1 1 C 1S 0.20222 -0.09187 -0.04709 0.42411 -0.03226 2 1PX 0.04337 -0.09387 -0.02899 0.08276 0.10198 3 1PY 0.10708 0.02033 -0.02751 0.03248 -0.07433 4 1PZ -0.06728 0.05346 -0.03570 -0.02807 -0.03373 5 2 C 1S 0.20602 -0.24883 -0.10441 0.37955 0.26753 6 1PX -0.07731 0.02758 -0.05423 -0.12542 0.11287 7 1PY 0.11191 -0.07527 -0.03930 -0.02576 0.04326 8 1PZ -0.04247 0.08170 -0.04406 0.04613 -0.04833 9 3 C 1S 0.18799 -0.19935 -0.27442 -0.04228 0.40779 10 1PX -0.12329 0.05535 -0.00788 -0.04540 0.10942 11 1PY 0.00385 0.06646 -0.07452 -0.17603 -0.08285 12 1PZ -0.00834 0.03341 -0.03243 0.04512 -0.04721 13 4 C 1S 0.22035 0.00995 -0.41768 -0.30810 0.01388 14 1PX -0.09659 -0.07645 0.00720 -0.05728 0.15454 15 1PY -0.08037 0.06272 -0.01486 -0.09811 -0.05958 16 1PZ -0.03206 0.02024 -0.00512 0.05169 -0.04923 17 5 C 1S 0.29741 0.21597 -0.29451 0.00422 -0.25977 18 1PX 0.01643 -0.06764 -0.09962 -0.12226 0.02371 19 1PY -0.11592 -0.01975 0.00917 -0.11580 0.06545 20 1PZ -0.10938 -0.06983 0.01730 0.05647 -0.01886 21 6 C 1S 0.26001 0.14199 -0.12043 0.27359 -0.24918 22 1PX 0.09972 -0.01064 -0.06738 0.04512 -0.04494 23 1PY 0.03788 0.09984 -0.06385 -0.08190 -0.05675 24 1PZ -0.10955 -0.04882 -0.01723 -0.01626 0.00370 25 7 H 1S 0.00812 -0.03101 -0.04496 -0.00517 0.14271 26 8 H 1S 0.04161 -0.02297 -0.00717 0.15447 -0.01259 27 9 H 1S 0.04109 -0.08121 -0.03868 0.14564 0.13304 28 10 C 1S 0.02995 -0.08168 -0.15271 -0.06679 0.36480 29 1PX -0.03864 0.05676 0.07068 0.01582 -0.12681 30 1PY 0.00240 0.00921 -0.02469 -0.05143 -0.00801 31 1PZ 0.00602 -0.01173 -0.03558 -0.00209 0.05105 32 11 C 1S 0.04278 0.01475 -0.25728 -0.29474 0.04158 33 1PX -0.03046 -0.02124 0.06343 0.04949 0.03812 34 1PY -0.03708 0.00505 0.10796 0.09239 -0.02928 35 1PZ -0.00415 0.00486 -0.00684 0.00523 -0.01347 36 12 H 1S 0.07516 0.09294 -0.10623 -0.01753 -0.08954 37 13 H 1S 0.06119 0.05816 -0.02755 0.10037 -0.08714 38 14 H 1S 0.00942 -0.00333 -0.08963 -0.11222 0.04366 39 15 S 1S 0.51088 0.25449 0.22076 -0.18111 0.05531 40 1PX 0.03821 -0.33502 -0.11162 -0.14083 -0.17867 41 1PY -0.12094 0.23244 -0.19472 0.03771 0.09096 42 1PZ 0.16041 0.05202 -0.18217 0.09382 -0.12242 43 1D 0 -0.01683 0.00239 -0.05848 0.02832 -0.04017 44 1D+1 0.00861 0.00926 -0.00724 0.00028 0.02346 45 1D-1 0.00346 0.00303 -0.00041 -0.02960 -0.01938 46 1D+2 -0.00060 0.04970 -0.00485 0.00937 0.05249 47 1D-2 -0.04897 -0.00266 -0.06924 0.03197 -0.02703 48 16 O 1S 0.13041 0.47868 0.25113 0.03556 0.44833 49 1PX 0.11755 0.21402 0.10433 -0.02702 0.12677 50 1PY -0.05342 -0.06156 -0.07649 -0.00351 -0.04261 51 1PZ 0.05351 0.06488 -0.01903 0.02644 -0.01923 52 17 O 1S 0.38528 -0.43617 0.44412 -0.24878 -0.05646 53 1PX -0.06185 -0.06114 -0.14954 0.06370 0.11623 54 1PY 0.14034 -0.01189 0.10112 -0.20767 -0.06568 55 1PZ 0.15324 -0.10857 -0.04482 0.14646 0.05440 56 18 H 1S 0.00766 -0.02039 -0.06266 -0.05010 0.12906 57 19 H 1S 0.01400 0.01415 -0.09012 -0.10657 -0.00176 6 7 8 9 10 O O O O O Eigenvalues -- -0.93052 -0.87752 -0.82064 -0.76525 -0.72229 1 1 C 1S 0.26662 0.27956 -0.20274 0.14293 0.18142 2 1PX 0.10458 -0.20074 0.05034 0.12619 -0.08358 3 1PY -0.09428 0.07433 -0.02242 -0.19724 -0.08961 4 1PZ -0.05295 0.06118 -0.05371 -0.05231 0.02601 5 2 C 1S 0.20096 -0.19817 0.10950 0.10689 -0.16621 6 1PX -0.19125 -0.09877 0.07961 -0.10937 -0.19747 7 1PY -0.08839 -0.04391 -0.07393 -0.24144 -0.02560 8 1PZ 0.03628 0.06807 -0.18468 0.11655 -0.03832 9 3 C 1S -0.23127 -0.01869 -0.13923 -0.22318 -0.04865 10 1PX -0.15021 0.25060 0.09796 0.17503 0.05342 11 1PY 0.03166 0.09177 -0.22269 -0.05580 0.19887 12 1PZ 0.07775 -0.05908 -0.07935 -0.04821 -0.01387 13 4 C 1S 0.19617 -0.07499 -0.17241 -0.06537 0.26509 14 1PX 0.08969 0.21261 -0.06085 -0.21006 -0.07758 15 1PY 0.24517 0.11681 0.23626 0.12903 -0.02549 16 1PZ 0.01554 -0.02048 0.08916 0.01019 0.09257 17 5 C 1S -0.14904 -0.15712 0.29585 0.11702 0.14590 18 1PX 0.12421 -0.12813 -0.18679 0.09281 0.18619 19 1PY 0.11042 -0.10971 0.10061 0.16508 0.12864 20 1PZ -0.01016 0.07836 0.11453 -0.13086 0.08693 21 6 C 1S -0.16018 0.34778 0.10099 -0.28494 -0.02867 22 1PX 0.00966 -0.06359 -0.06330 0.09198 0.02918 23 1PY -0.15056 -0.17529 0.25100 0.01257 -0.08651 24 1PZ -0.00001 0.00825 0.04693 -0.07927 0.08281 25 7 H 1S -0.14554 0.14162 0.11151 0.22001 0.05280 26 8 H 1S 0.12541 0.15868 -0.09998 0.11260 0.15880 27 9 H 1S 0.07745 -0.09005 0.12507 0.13629 -0.11175 28 10 C 1S -0.34154 0.34226 0.12408 0.30552 0.13062 29 1PX 0.07204 0.03213 0.04854 0.16736 0.07135 30 1PY 0.01704 0.05363 -0.07689 -0.04543 0.06522 31 1PZ -0.02408 0.00272 -0.03219 -0.06145 -0.02727 32 11 C 1S 0.45184 0.27039 0.20503 -0.07071 -0.25877 33 1PX -0.04896 0.08064 -0.00778 -0.07164 -0.15132 34 1PY -0.03474 0.01049 0.12303 0.04481 -0.23479 35 1PZ 0.01589 -0.01325 0.02772 0.00274 0.04691 36 12 H 1S -0.03699 -0.07671 0.23901 0.09395 0.09687 37 13 H 1S -0.07029 0.19128 0.08431 -0.19360 -0.00661 38 14 H 1S 0.17438 0.17813 0.09782 -0.06046 -0.22303 39 15 S 1S -0.04038 -0.02116 -0.19860 0.24581 -0.27094 40 1PX -0.06881 -0.05927 -0.09265 0.05761 -0.01498 41 1PY 0.01138 -0.15927 0.02866 0.01932 0.03591 42 1PZ -0.06784 -0.04962 0.03813 0.00259 -0.03315 43 1D 0 -0.02350 -0.00447 0.00828 0.00902 -0.00816 44 1D+1 0.01736 -0.02514 -0.01767 -0.00111 0.01925 45 1D-1 -0.01199 -0.00485 0.00921 0.02485 0.00970 46 1D+2 0.00469 -0.02017 -0.00687 -0.03860 0.00068 47 1D-2 -0.00273 -0.00087 -0.00504 0.01276 0.00228 48 16 O 1S 0.17736 -0.05009 0.09712 -0.26226 0.31891 49 1PX 0.02290 -0.02830 -0.04803 0.09830 -0.13595 50 1PY -0.01086 -0.05182 0.03192 -0.00034 0.07008 51 1PZ -0.03350 0.00012 0.04792 0.00119 -0.05598 52 17 O 1S 0.04142 0.02955 0.34175 -0.12609 0.27512 53 1PX -0.03600 -0.17296 0.13004 -0.20155 0.03640 54 1PY -0.11323 0.04306 -0.25307 0.07446 -0.20467 55 1PZ 0.06614 -0.09807 0.00615 -0.05048 -0.06940 56 18 H 1S -0.11894 0.19923 0.05064 0.18548 0.10882 57 19 H 1S 0.20448 0.11115 0.16472 0.00550 -0.20436 11 12 13 14 15 O O O O O Eigenvalues -- -0.66706 -0.63841 -0.62787 -0.61094 -0.59151 1 1 C 1S -0.07480 0.10423 0.04277 0.18399 -0.02884 2 1PX 0.10554 -0.32318 0.07389 0.03243 0.07807 3 1PY 0.21267 0.01990 0.20967 -0.21416 -0.08914 4 1PZ -0.18360 0.08531 0.15180 0.03047 0.14753 5 2 C 1S -0.14635 -0.12964 0.01616 -0.11710 0.09334 6 1PX -0.25869 0.09519 0.09522 -0.21025 0.04476 7 1PY 0.21578 0.15245 0.20297 0.13678 -0.17583 8 1PZ -0.13471 -0.19002 0.22900 0.07986 0.05910 9 3 C 1S -0.13768 -0.02629 0.03263 0.15289 -0.17520 10 1PX -0.06324 -0.07647 -0.04032 0.02477 -0.25782 11 1PY 0.06399 -0.20813 -0.19968 0.11814 0.11095 12 1PZ -0.03177 -0.19815 0.12973 -0.08760 -0.05411 13 4 C 1S -0.06422 -0.05804 -0.04684 -0.21052 0.02350 14 1PX -0.03310 -0.24004 -0.19618 -0.00474 -0.03759 15 1PY -0.04796 0.12407 -0.01832 -0.21250 -0.14629 16 1PZ -0.01608 -0.10177 0.22585 -0.08116 -0.14048 17 5 C 1S -0.07813 -0.10212 0.10326 0.16667 -0.02748 18 1PX 0.05983 0.14525 0.22247 -0.19894 0.00825 19 1PY -0.17171 0.14367 -0.03377 0.22916 -0.23521 20 1PZ -0.12295 -0.20696 0.20744 0.05806 -0.00753 21 6 C 1S -0.10574 0.01559 0.01102 -0.16399 0.09159 22 1PX 0.20910 -0.12467 0.26720 0.06517 -0.00051 23 1PY 0.00655 -0.31788 -0.08994 0.08541 0.10566 24 1PZ -0.18303 -0.01531 0.11088 0.03163 0.14335 25 7 H 1S 0.09517 0.10435 0.12525 -0.18255 0.10549 26 8 H 1S -0.20407 0.16013 -0.09515 0.19863 0.02255 27 9 H 1S -0.25508 -0.09743 -0.09914 -0.21981 0.16330 28 10 C 1S 0.13133 0.02389 0.05334 -0.03506 0.03087 29 1PX 0.20272 -0.02929 0.06473 -0.17192 0.32123 30 1PY 0.06320 -0.16889 -0.15835 0.18731 0.07544 31 1PZ -0.10297 -0.09085 0.01524 0.04569 -0.21182 32 11 C 1S 0.04606 0.02200 0.05932 0.02818 0.01608 33 1PX 0.10148 -0.16673 -0.05725 0.23281 0.19549 34 1PY 0.08506 0.16425 0.24579 0.27371 0.01440 35 1PZ -0.03064 -0.01704 0.11231 -0.07224 -0.13015 36 12 H 1S -0.16152 -0.02796 0.00597 0.27597 -0.15187 37 13 H 1S -0.20971 0.08114 -0.12587 -0.11421 0.07425 38 14 H 1S 0.10145 -0.08258 -0.01011 0.19239 0.16788 39 15 S 1S -0.08519 0.07596 -0.11157 -0.02236 0.00597 40 1PX -0.05930 0.10472 0.05980 0.08685 0.21759 41 1PY 0.01383 0.20974 -0.14510 0.09179 0.16304 42 1PZ 0.23477 0.06247 -0.15461 -0.01468 -0.05906 43 1D 0 0.01687 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0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76639 42 1PZ 0.00000 0.81910 43 1D 0 0.00000 0.00000 0.08447 44 1D+1 0.00000 0.00000 0.00000 0.06558 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02982 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.09742 47 1D-2 0.00000 0.19566 48 16 O 1S 0.00000 0.00000 1.86214 49 1PX 0.00000 0.00000 0.00000 1.50144 50 1PY 0.00000 0.00000 0.00000 0.00000 1.58284 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.78872 52 17 O 1S 0.00000 1.85378 53 1PX 0.00000 0.00000 1.58485 54 1PY 0.00000 0.00000 0.00000 1.52585 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.57344 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 0.83425 57 19 H 1S 0.00000 0.83746 Gross orbital populations: 1 1 1 C 1S 1.10504 2 1PX 1.01254 3 1PY 1.05243 4 1PZ 1.13105 5 2 C 1S 1.09971 6 1PX 0.96799 7 1PY 1.03928 8 1PZ 0.83114 9 3 C 1S 1.09218 10 1PX 0.93964 11 1PY 0.91802 12 1PZ 0.95085 13 4 C 1S 1.08586 14 1PX 0.94254 15 1PY 0.98568 16 1PZ 1.00702 17 5 C 1S 1.08296 18 1PX 1.01613 19 1PY 1.09978 20 1PZ 1.10828 21 6 C 1S 1.09492 22 1PX 1.10375 23 1PY 0.95689 24 1PZ 1.10767 25 7 H 1S 0.83277 26 8 H 1S 0.82213 27 9 H 1S 0.83904 28 10 C 1S 1.11319 29 1PX 1.03752 30 1PY 1.16752 31 1PZ 1.14001 32 11 C 1S 1.12014 33 1PX 1.11948 34 1PY 1.05218 35 1PZ 1.05561 36 12 H 1S 0.78523 37 13 H 1S 0.80152 38 14 H 1S 0.83163 39 15 S 1S 1.74675 40 1PX 0.80068 41 1PY 0.76639 42 1PZ 0.81910 43 1D 0 0.08447 44 1D+1 0.06558 45 1D-1 0.02982 46 1D+2 0.09742 47 1D-2 0.19566 48 16 O 1S 1.86214 49 1PX 1.50144 50 1PY 1.58284 51 1PZ 1.78872 52 17 O 1S 1.85378 53 1PX 1.58485 54 1PY 1.52585 55 1PZ 1.57344 56 18 H 1S 0.83425 57 19 H 1S 0.83746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.301066 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.938132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021097 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.307145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.263241 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832768 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839044 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.458240 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.347416 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.785234 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.801517 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.831628 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.605864 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.735144 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.537926 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834248 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837464 Mulliken charges: 1 1 C -0.301066 2 C 0.061868 3 C 0.099303 4 C -0.021097 5 C -0.307145 6 C -0.263241 7 H 0.167232 8 H 0.177873 9 H 0.160956 10 C -0.458240 11 C -0.347416 12 H 0.214766 13 H 0.198483 14 H 0.168372 15 S 1.394136 16 O -0.735144 17 O -0.537926 18 H 0.165752 19 H 0.162536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.123194 2 C 0.222824 3 C 0.099303 4 C -0.021097 5 C -0.092379 6 C -0.064758 10 C -0.125256 11 C -0.016509 15 S 1.394136 16 O -0.735144 17 O -0.537926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9946 Y= -0.3808 Z= 0.7571 Tot= 2.1672 N-N= 3.691762513229D+02 E-N=-6.638920250243D+02 KE=-3.531208298257D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.352429 -1.195582 2 O -1.184869 -1.011088 3 O -1.096837 -0.990582 4 O -1.043897 -0.997592 5 O -1.021179 -0.962147 6 O -0.930521 -0.918334 7 O -0.877517 -0.868977 8 O -0.820638 -0.768257 9 O -0.765252 -0.735576 10 O -0.722293 -0.678035 11 O -0.667060 -0.620858 12 O -0.638413 -0.566344 13 O -0.627871 -0.560915 14 O -0.610937 -0.604436 15 O -0.591513 -0.531035 16 O -0.569600 -0.520475 17 O -0.539990 -0.414552 18 O -0.531139 -0.475133 19 O -0.516555 -0.523324 20 O -0.502728 -0.494125 21 O -0.489015 -0.407163 22 O -0.476962 -0.434153 23 O -0.453980 -0.341389 24 O -0.452239 -0.444720 25 O -0.430040 -0.355711 26 O -0.385233 -0.334402 27 O -0.355620 -0.323272 28 O -0.322516 -0.303887 29 O -0.307392 -0.273978 30 V -0.022788 -0.247880 31 V 0.000375 -0.237124 32 V 0.004732 -0.235274 33 V 0.016012 -0.167137 34 V 0.062944 -0.224212 35 V 0.075373 -0.127423 36 V 0.104401 -0.214882 37 V 0.113816 -0.214330 38 V 0.119420 -0.166552 39 V 0.129580 -0.128759 40 V 0.143847 -0.196917 41 V 0.153074 -0.209289 42 V 0.172552 -0.215355 43 V 0.183253 -0.196972 44 V 0.190729 -0.245091 45 V 0.199633 -0.197477 46 V 0.201769 -0.245337 47 V 0.205480 -0.236449 48 V 0.214280 -0.260263 49 V 0.216247 -0.254579 50 V 0.216369 -0.255799 51 V 0.223159 -0.238253 52 V 0.238398 -0.260943 53 V 0.304992 -0.116153 54 V 0.309755 -0.135324 55 V 0.316829 -0.099595 56 V 0.331553 -0.092246 57 V 0.347135 -0.063965 Total kinetic energy from orbitals=-3.531208298257D+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 0.130988648 -0.120600677 -0.002723979 2 6 -0.004590922 0.077038745 0.029067022 3 6 -0.012317653 0.031587469 0.116708198 4 6 -0.018534169 -0.003485500 0.110643793 5 6 -0.023290250 -0.062763626 0.108343462 6 6 0.194140331 0.036252903 0.003257276 7 1 -0.000208862 -0.001351921 0.000907514 8 1 0.000763530 -0.000398328 -0.000537664 9 1 0.004630251 0.005769605 0.002183498 10 6 -0.003654128 0.002892494 0.006024597 11 6 -0.001600107 -0.001262984 0.004346004 12 1 0.002243145 -0.013430152 0.006776027 13 1 0.003644021 -0.003788109 -0.000802192 14 1 -0.001381917 0.001208732 -0.001672827 15 16 -0.207729705 -0.046849835 -0.196221200 16 8 -0.023200252 -0.030996103 -0.079814007 17 8 -0.041367649 0.130156163 -0.105612195 18 1 0.000664826 0.000617446 -0.001944633 19 1 0.000800862 -0.000596322 0.001071306 ------------------------------------------------------------------- Cartesian Forces: Max 0.207729705 RMS 0.065300317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.266914882 RMS 0.048884450 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 --- 0.01167 0.01447 0.01767 0.02088 0.02402 Eigenvalues --- 0.02432 0.02835 0.02836 0.02837 0.02838 Eigenvalues --- 0.02953 0.03471 0.04156 0.04288 0.05084 Eigenvalues --- 0.08234 0.10812 0.13424 0.15110 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17610 0.18926 0.20291 0.22555 0.24998 Eigenvalues --- 0.25000 0.26215 0.28960 0.29905 0.32935 Eigenvalues --- 0.34063 0.34766 0.34817 0.34931 0.34986 Eigenvalues --- 0.34994 0.35912 0.35940 0.35961 0.35962 Eigenvalues --- 0.50370 0.52947 0.56413 0.56446 1.00392 Eigenvalues --- 1.17611 RFO step: Lambda=-3.64512416D-01 EMin= 1.16705884D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.05343407 RMS(Int)= 0.00111835 Iteration 2 RMS(Cart)= 0.00100766 RMS(Int)= 0.00060677 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00060677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54506 0.14127 0.00000 0.06660 0.06575 2.61081 R2 2.75558 -0.03346 0.00000 -0.02577 -0.02686 2.72872 R3 2.05698 0.00084 0.00000 0.00053 0.00053 2.05750 R4 2.78389 0.08615 0.00000 0.04950 0.04904 2.83294 R5 2.06057 0.00675 0.00000 0.00428 0.00428 2.06484 R6 2.91464 0.16528 0.00000 0.12294 0.12363 3.03827 R7 2.81016 0.03686 0.00000 0.01467 0.01386 2.82402 R8 2.53869 0.00527 0.00000 0.00256 0.00256 2.54125 R9 2.78429 0.08352 0.00000 0.04901 0.04876 2.83305 R10 2.53898 0.00398 0.00000 0.00194 0.00194 2.54091 R11 2.54524 0.14936 0.00000 0.07142 0.07119 2.61643 R12 2.05974 0.01251 0.00000 0.00792 0.00792 2.06766 R13 3.27970 0.26691 0.00000 0.18181 0.18264 3.46234 R14 2.05787 0.00496 0.00000 0.00313 0.00313 2.06101 R15 2.04175 -0.00144 0.00000 -0.00090 -0.00090 2.04085 R16 2.04219 -0.00164 0.00000 -0.00102 -0.00102 2.04117 R17 2.04142 0.00064 0.00000 0.00040 0.00040 2.04182 R18 2.04142 0.00045 0.00000 0.00028 0.00028 2.04170 R19 2.66015 0.07566 0.00000 0.02216 0.02216 2.68231 R20 2.65902 0.13829 0.00000 0.04706 0.04896 2.70798 A1 2.10495 -0.01549 0.00000 -0.01361 -0.01415 2.09081 A2 2.12995 0.00832 0.00000 0.00731 0.00757 2.13752 A3 2.04828 0.00716 0.00000 0.00631 0.00657 2.05484 A4 2.13186 0.03248 0.00000 0.03034 0.03005 2.16191 A5 2.12107 -0.01765 0.00000 -0.01607 -0.01661 2.10446 A6 1.46229 0.04383 0.00000 0.03681 0.03612 1.49841 A7 2.03024 -0.01450 0.00000 -0.01393 -0.01437 2.01586 A8 1.28544 0.03864 0.00000 0.03554 0.03455 1.31999 A9 1.97380 -0.03186 0.00000 -0.01966 -0.01870 1.95511 A10 2.04468 -0.01582 0.00000 -0.01596 -0.01633 2.02835 A11 2.09621 0.01111 0.00000 0.01033 0.01051 2.10672 A12 2.14225 0.00470 0.00000 0.00557 0.00574 2.14799 A13 2.04344 -0.01276 0.00000 -0.01368 -0.01396 2.02947 A14 2.14259 0.00484 0.00000 0.00573 0.00587 2.14846 A15 2.09715 0.00791 0.00000 0.00796 0.00810 2.10525 A16 2.13112 0.02853 0.00000 0.02587 0.02474 2.15585 A17 2.03088 -0.01445 0.00000 -0.01379 -0.01406 2.01682 A18 1.32760 0.04745 0.00000 0.04245 0.04185 1.36945 A19 2.12111 -0.01485 0.00000 -0.01289 -0.01346 2.10765 A20 1.35687 0.05697 0.00000 0.05052 0.05009 1.40696 A21 2.06864 -0.04763 0.00000 -0.03325 -0.03258 2.03605 A22 2.10725 -0.01701 0.00000 -0.01302 -0.01288 2.09438 A23 2.04701 0.00874 0.00000 0.00672 0.00664 2.05365 A24 2.12892 0.00828 0.00000 0.00631 0.00623 2.13515 A25 2.15347 0.00018 0.00000 0.00015 0.00015 2.15362 A26 2.16189 0.00023 0.00000 0.00020 0.00020 2.16209 A27 1.96771 -0.00042 0.00000 -0.00036 -0.00036 1.96735 A28 2.16168 -0.00088 0.00000 -0.00075 -0.00075 2.16092 A29 2.15603 0.00033 0.00000 0.00029 0.00029 2.15631 A30 1.96534 0.00055 0.00000 0.00048 0.00048 1.96581 A31 1.60821 0.09812 0.00000 0.07251 0.07184 1.68005 A32 2.00022 -0.10846 0.00000 -0.07755 -0.07650 1.92372 A33 2.39366 -0.00479 0.00000 -0.00514 -0.00438 2.38928 A34 2.03526 0.00968 0.00000 0.01050 0.01158 2.04684 D1 -0.00625 0.04512 0.00000 0.05054 0.05084 0.04459 D2 -3.14032 -0.00935 0.00000 -0.00603 -0.00559 3.13727 D3 -1.16237 -0.02236 0.00000 -0.00876 -0.00802 -1.17039 D4 3.13648 0.04421 0.00000 0.04375 0.04367 -3.10303 D5 0.00241 -0.01026 0.00000 -0.01282 -0.01276 -0.01035 D6 1.98036 -0.02327 0.00000 -0.01555 -0.01518 1.96518 D7 -0.02284 0.00559 0.00000 0.00565 0.00568 -0.01716 D8 3.12162 0.00382 0.00000 -0.00193 -0.00230 3.11933 D9 3.11767 0.00646 0.00000 0.01213 0.01251 3.13018 D10 -0.02105 0.00469 0.00000 0.00455 0.00453 -0.01652 D11 0.06165 -0.04514 0.00000 -0.05078 -0.05113 0.01052 D12 -3.06968 -0.04360 0.00000 -0.04460 -0.04469 -3.11437 D13 -3.08710 0.00664 0.00000 0.00300 0.00268 -3.08442 D14 0.06476 0.00817 0.00000 0.00918 0.00911 0.07388 D15 1.30919 0.02395 0.00000 0.00799 0.00716 1.31635 D16 -1.82213 0.02548 0.00000 0.01418 0.01359 -1.80854 D17 0.96803 0.00207 0.00000 0.00172 0.00296 0.97099 D18 -1.23351 -0.00073 0.00000 -0.00292 -0.00403 -1.23754 D19 3.09199 -0.00256 0.00000 -0.00257 -0.00238 3.08961 D20 -0.08669 0.00084 0.00000 0.00095 0.00086 -0.08583 D21 3.05083 -0.00133 0.00000 0.00332 0.00352 3.05435 D22 3.04434 -0.00071 0.00000 -0.00539 -0.00572 3.03862 D23 -0.10132 -0.00288 0.00000 -0.00302 -0.00306 -0.10438 D24 -0.00177 -0.00150 0.00000 -0.00406 -0.00423 -0.00600 D25 3.12207 -0.00201 0.00000 -0.00464 -0.00482 3.11725 D26 -3.13250 0.00025 0.00000 0.00261 0.00279 -3.12971 D27 -0.00866 -0.00026 0.00000 0.00203 0.00220 -0.00646 D28 0.06282 0.05016 0.00000 0.05533 0.05570 0.11853 D29 -3.09229 -0.01422 0.00000 -0.01198 -0.01170 -3.10399 D30 -1.08126 -0.04637 0.00000 -0.03025 -0.02953 -1.11079 D31 -3.07481 0.05228 0.00000 0.05302 0.05312 -3.02170 D32 0.05326 -0.01210 0.00000 -0.01428 -0.01429 0.03897 D33 2.06429 -0.04425 0.00000 -0.03256 -0.03212 2.03217 D34 -0.02222 0.00308 0.00000 0.00103 0.00087 -0.02135 D35 3.13919 0.00233 0.00000 0.00017 0.00000 3.13919 D36 3.11519 0.00080 0.00000 0.00343 0.00359 3.11878 D37 -0.00659 0.00004 0.00000 0.00256 0.00272 -0.00386 D38 -0.00751 -0.05335 0.00000 -0.05913 -0.05955 -0.06706 D39 3.13108 -0.05150 0.00000 -0.05120 -0.05119 3.07989 D40 -3.13489 0.01430 0.00000 0.01160 0.01121 -3.12368 D41 0.00370 0.01615 0.00000 0.01954 0.01957 0.02327 D42 1.12188 0.03826 0.00000 0.02228 0.02145 1.14333 D43 -2.02272 0.04011 0.00000 0.03021 0.02981 -1.99291 D44 -2.64729 -0.00690 0.00000 -0.00359 -0.00243 -2.64972 D45 1.09665 -0.00581 0.00000 -0.00258 -0.00089 1.09576 D46 1.40366 0.01059 0.00000 0.01145 0.00920 1.41287 D47 -1.13557 0.01167 0.00000 0.01245 0.01074 -1.12484 D48 -0.68038 0.00166 0.00000 0.00269 0.00227 -0.67811 D49 3.06357 0.00274 0.00000 0.00370 0.00381 3.06738 D50 0.11168 -0.00742 0.00000 -0.00766 -0.00737 0.10431 D51 -2.04636 -0.01834 0.00000 -0.01786 -0.01887 -2.06523 Item Value Threshold Converged? Maximum Force 0.266915 0.000450 NO RMS Force 0.048884 0.000300 NO Maximum Displacement 0.274319 0.001800 NO RMS Displacement 0.053348 0.001200 NO Predicted change in Energy=-1.485056D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.208585 0.161607 -0.617066 2 6 0 2.452779 1.151721 -0.019409 3 6 0 1.211305 0.888158 0.778497 4 6 0 0.810508 -0.544328 0.922039 5 6 0 1.628514 -1.542171 0.158672 6 6 0 2.781408 -1.215283 -0.534849 7 1 0 0.785200 2.941491 1.197627 8 1 0 4.126319 0.375690 -1.162396 9 1 0 2.766181 2.197242 -0.070254 10 6 0 0.506210 1.903938 1.307118 11 6 0 -0.220084 -0.945310 1.686908 12 1 0 1.302378 -2.583182 0.242999 13 1 0 3.392720 -1.965990 -1.037071 14 1 0 -0.830184 -0.273912 2.273800 15 16 0 0.891389 -0.557240 -1.199075 16 8 0 0.897978 -1.596752 -2.165573 17 8 0 1.336163 0.802825 -1.122315 18 1 0 -0.405759 1.774440 1.871251 19 1 0 -0.517456 -1.978445 1.794223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381579 0.000000 3 C 2.542557 1.499125 0.000000 4 C 2.935637 2.541645 1.494409 0.000000 5 C 2.449746 2.822796 2.542586 1.499184 0.000000 6 C 1.443976 2.444663 2.935057 2.541092 1.384555 7 H 4.110190 2.732266 2.138554 3.496788 4.679084 8 H 1.088785 2.170110 3.539349 4.023171 3.415032 9 H 2.153726 1.092667 2.202662 3.510771 3.915342 10 C 3.747136 2.472779 1.344771 2.496976 3.801862 11 C 4.276603 3.801743 2.497137 1.344593 2.471651 12 H 3.450682 3.916858 3.513581 2.204531 1.094157 13 H 2.176461 3.411634 4.025048 3.539358 2.172981 14 H 4.985824 4.250775 2.784604 2.142954 3.482448 15 S 2.494969 2.598094 2.470285 2.122695 1.832189 16 O 3.290685 3.818052 3.865294 3.263219 2.436960 17 O 2.042646 1.607782 1.906819 2.504101 2.688011 18 H 4.675087 3.483334 2.143480 2.785138 4.251012 19 H 4.927223 4.680759 3.498247 2.140301 2.733231 6 7 8 9 10 6 C 0.000000 7 H 4.925960 0.000000 8 H 2.175729 4.828677 0.000000 9 H 3.444039 2.466924 2.522063 0.000000 10 C 4.277722 1.079972 4.641037 2.662827 0.000000 11 C 3.744067 4.044405 5.362349 4.677717 2.964786 12 H 2.159566 5.630346 4.324893 5.009321 4.679794 13 H 1.090638 5.989692 2.457100 4.319698 5.366889 14 H 4.671005 3.755852 6.066000 4.953285 2.731932 15 S 2.108646 4.242237 3.366968 3.517990 3.533661 16 O 2.520335 5.649733 3.913959 4.719633 4.946503 17 O 2.550806 3.203059 2.822946 2.257473 2.793459 18 H 4.988566 1.798377 5.630209 3.742915 1.080141 19 H 4.109684 5.124316 5.987337 5.629824 4.044510 11 12 13 14 15 11 C 0.000000 12 H 2.661839 0.000000 13 H 4.638340 2.527653 0.000000 14 H 1.080482 3.742286 5.626537 0.000000 15 S 3.116868 2.520502 2.875322 3.886509 0.000000 16 O 4.063994 2.633971 2.762895 4.944137 1.419418 17 O 3.656449 3.651064 3.450077 4.169655 1.433001 18 H 2.732307 4.955584 6.072693 2.130241 4.067705 19 H 1.080423 2.466536 4.827614 1.798118 3.600626 16 17 18 19 16 O 0.000000 17 O 2.652991 0.000000 18 H 5.418544 3.597189 0.000000 19 H 4.222456 4.435941 3.755337 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 -0.711630 -1.585436 0.889970 2 6 0 0.556600 -1.623539 0.343253 3 6 0 1.395893 -0.406609 0.094163 4 6 0 0.792657 0.903046 0.486807 5 6 0 -0.623361 0.861157 0.977410 6 6 0 -1.319373 -0.313958 1.204705 7 1 0 3.047947 -1.457299 -0.766176 8 1 0 -1.287696 -2.486618 1.093614 9 1 0 1.030233 -2.578686 0.103903 10 6 0 2.611479 -0.514677 -0.470710 11 6 0 1.458843 2.068870 0.416236 12 1 0 -1.065351 1.830502 1.226796 13 1 0 -2.329777 -0.323429 1.615174 14 1 0 2.485337 2.156030 0.090420 15 16 0 -0.817867 0.289660 -0.752468 16 8 0 -2.147524 0.756865 -0.921228 17 8 0 -0.107473 -0.938913 -0.951064 18 1 0 3.249220 0.328281 -0.692999 19 1 0 1.029278 3.019907 0.696089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7043637 1.2445664 1.0055657 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 363.2057058380 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.011387 -0.015540 0.007909 Ang= -2.39 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) = 0.159392081064 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0046 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 0.073990229 -0.085869193 0.015326530 2 6 -0.020515538 0.034687976 0.001392464 3 6 0.003112009 0.015498630 0.078240928 4 6 0.001145181 -0.006851908 0.070259590 5 6 -0.016880342 -0.017853019 0.048340555 6 6 0.112971049 0.036202720 0.017614291 7 1 0.000232230 -0.000852358 0.000662870 8 1 -0.001717475 0.001587650 0.001103443 9 1 0.002040230 0.002000312 0.000315915 10 6 0.001898507 -0.002170847 0.001396694 11 6 0.004244871 0.000114042 -0.000835817 12 1 0.003258756 -0.005968047 0.004307104 13 1 -0.001012819 -0.002270646 0.001169298 14 1 -0.000920462 0.000937787 -0.001697270 15 16 -0.141999289 -0.045870404 -0.130911462 16 8 -0.007884386 -0.015373204 -0.041987689 17 8 -0.013081239 0.092305544 -0.063687127 18 1 0.000282124 0.000046182 -0.001675053 19 1 0.000836363 -0.000301217 0.000664737 ------------------------------------------------------------------- Cartesian Forces: Max 0.141999289 RMS 0.041407260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164951994 RMS 0.029521035 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= -1.31D-01 DEPred=-1.49D-01 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0253D+00 Trust test= 8.79D-01 RLast= 3.42D-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)= 0.09173166 RMS(Int)= 0.01540728 Iteration 2 RMS(Cart)= 0.01890668 RMS(Int)= 0.00329563 Iteration 3 RMS(Cart)= 0.00008140 RMS(Int)= 0.00329499 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00329499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 0.07299 0.13150 0.00000 0.12731 2.73812 R2 2.72872 -0.03951 -0.05372 0.00000 -0.05888 2.66984 R3 2.05750 -0.00169 0.00106 0.00000 0.00106 2.05856 R4 2.83294 0.03968 0.09809 0.00000 0.09593 2.92887 R5 2.06484 0.00248 0.00855 0.00000 0.00855 2.07339 R6 3.03827 0.09923 0.24725 0.00000 0.24994 3.28821 R7 2.82402 0.01282 0.02772 0.00000 0.02394 2.84796 R8 2.54125 -0.00336 0.00512 0.00000 0.00512 2.54637 R9 2.83305 0.03526 0.09751 0.00000 0.09656 2.92961 R10 2.54091 -0.00448 0.00387 0.00000 0.00387 2.54478 R11 2.61643 0.07223 0.14238 0.00000 0.14167 2.75809 R12 2.06766 0.00504 0.01584 0.00000 0.01584 2.08350 R13 3.46234 0.16495 0.36528 0.00000 0.36878 3.83112 R14 2.06101 0.00046 0.00627 0.00000 0.00627 2.06727 R15 2.04085 -0.00083 -0.00179 0.00000 -0.00179 2.03906 R16 2.04117 -0.00112 -0.00205 0.00000 -0.00205 2.03912 R17 2.04182 0.00018 0.00080 0.00000 0.00080 2.04261 R18 2.04170 0.00012 0.00056 0.00000 0.00056 2.04227 R19 2.68231 0.03981 0.04432 0.00000 0.04432 2.72663 R20 2.70798 0.09536 0.09792 0.00000 0.10675 2.81473 A1 2.09081 -0.00747 -0.02829 0.00000 -0.03120 2.05961 A2 2.13752 0.00175 0.01513 0.00000 0.01653 2.15405 A3 2.05484 0.00572 0.01313 0.00000 0.01447 2.06932 A4 2.16191 0.01502 0.06010 0.00000 0.05803 2.21994 A5 2.10446 -0.00957 -0.03321 0.00000 -0.03591 2.06856 A6 1.49841 0.02506 0.07223 0.00000 0.06776 1.56616 A7 2.01586 -0.00695 -0.02874 0.00000 -0.03109 1.98478 A8 1.31999 0.02980 0.06910 0.00000 0.06304 1.38303 A9 1.95511 -0.02193 -0.03739 0.00000 -0.03176 1.92335 A10 2.02835 -0.01039 -0.03266 0.00000 -0.03468 1.99367 A11 2.10672 0.00598 0.02102 0.00000 0.02202 2.12874 A12 2.14799 0.00438 0.01148 0.00000 0.01234 2.16033 A13 2.02947 -0.00729 -0.02792 0.00000 -0.02934 2.00014 A14 2.14846 0.00378 0.01174 0.00000 0.01243 2.16088 A15 2.10525 0.00351 0.01620 0.00000 0.01690 2.12215 A16 2.15585 0.01343 0.04947 0.00000 0.04263 2.19848 A17 2.01682 -0.00781 -0.02812 0.00000 -0.02954 1.98728 A18 1.36945 0.03436 0.08371 0.00000 0.07946 1.44891 A19 2.10765 -0.00877 -0.02693 0.00000 -0.03000 2.07765 A20 1.40696 0.03397 0.10018 0.00000 0.09682 1.50378 A21 2.03605 -0.03081 -0.06516 0.00000 -0.06086 1.97520 A22 2.09438 -0.00652 -0.02576 0.00000 -0.02508 2.06930 A23 2.05365 0.00596 0.01328 0.00000 0.01280 2.06645 A24 2.13515 0.00055 0.01246 0.00000 0.01204 2.14719 A25 2.15362 0.00004 0.00030 0.00000 0.00030 2.15392 A26 2.16209 -0.00020 0.00040 0.00000 0.00040 2.16249 A27 1.96735 0.00016 -0.00072 0.00000 -0.00072 1.96663 A28 2.16092 -0.00085 -0.00150 0.00000 -0.00151 2.15942 A29 2.15631 0.00013 0.00057 0.00000 0.00057 2.15688 A30 1.96581 0.00073 0.00096 0.00000 0.00096 1.96677 A31 1.68005 0.05442 0.14368 0.00000 0.13914 1.81919 A32 1.92372 -0.06829 -0.15300 0.00000 -0.14561 1.77811 A33 2.38928 0.00031 -0.00876 0.00000 -0.00449 2.38479 A34 2.04684 0.00353 0.02316 0.00000 0.02865 2.07548 D1 0.04459 0.03372 0.10167 0.00000 0.10344 0.14803 D2 3.13727 -0.00509 -0.01119 0.00000 -0.00865 3.12862 D3 -1.17039 -0.01718 -0.01604 0.00000 -0.01224 -1.18263 D4 -3.10303 0.03208 0.08734 0.00000 0.08707 -3.01596 D5 -0.01035 -0.00673 -0.02552 0.00000 -0.02501 -0.03536 D6 1.96518 -0.01882 -0.03037 0.00000 -0.02860 1.93657 D7 -0.01716 0.00282 0.01137 0.00000 0.01167 -0.00549 D8 3.11933 0.00117 -0.00459 0.00000 -0.00651 3.11281 D9 3.13018 0.00440 0.02503 0.00000 0.02720 -3.12580 D10 -0.01652 0.00274 0.00907 0.00000 0.00902 -0.00750 D11 0.01052 -0.03351 -0.10225 0.00000 -0.10428 -0.09376 D12 -3.11437 -0.03150 -0.08938 0.00000 -0.09015 3.07867 D13 -3.08442 0.00361 0.00536 0.00000 0.00352 -3.08089 D14 0.07388 0.00563 0.01823 0.00000 0.01766 0.09153 D15 1.31635 0.01476 0.01432 0.00000 0.01001 1.32636 D16 -1.80854 0.01678 0.02719 0.00000 0.02414 -1.78440 D17 0.97099 0.00124 0.00592 0.00000 0.01236 0.98335 D18 -1.23754 0.00286 -0.00805 0.00000 -0.01382 -1.25137 D19 3.08961 -0.00198 -0.00475 0.00000 -0.00370 3.08591 D20 -0.08583 0.00054 0.00172 0.00000 0.00099 -0.08485 D21 3.05435 0.00029 0.00704 0.00000 0.00787 3.06222 D22 3.03862 -0.00152 -0.01143 0.00000 -0.01335 3.02527 D23 -0.10438 -0.00177 -0.00611 0.00000 -0.00647 -0.11084 D24 -0.00600 -0.00177 -0.00846 0.00000 -0.00942 -0.01542 D25 3.11725 -0.00222 -0.00963 0.00000 -0.01059 3.10666 D26 -3.12971 0.00053 0.00557 0.00000 0.00653 -3.12318 D27 -0.00646 0.00008 0.00441 0.00000 0.00536 -0.00110 D28 0.11853 0.03591 0.11141 0.00000 0.11315 0.23167 D29 -3.10399 -0.00899 -0.02341 0.00000 -0.02185 -3.12584 D30 -1.11079 -0.02821 -0.05906 0.00000 -0.05525 -1.16603 D31 -3.02170 0.03616 0.10623 0.00000 0.10644 -2.91526 D32 0.03897 -0.00875 -0.02858 0.00000 -0.02856 0.01041 D33 2.03217 -0.02797 -0.06423 0.00000 -0.06195 1.97022 D34 -0.02135 0.00182 0.00174 0.00000 0.00081 -0.02055 D35 3.13919 0.00105 0.00000 0.00000 -0.00093 3.13826 D36 3.11878 0.00155 0.00718 0.00000 0.00811 3.12689 D37 -0.00386 0.00078 0.00545 0.00000 0.00638 0.00251 D38 -0.06706 -0.03795 -0.11911 0.00000 -0.12120 -0.18826 D39 3.07989 -0.03623 -0.10238 0.00000 -0.10212 2.97776 D40 -3.12368 0.00908 0.02241 0.00000 0.01986 -3.10383 D41 0.02327 0.01080 0.03914 0.00000 0.03894 0.06220 D42 1.14333 0.02623 0.04290 0.00000 0.03861 1.18194 D43 -1.99291 0.02795 0.05963 0.00000 0.05769 -1.93522 D44 -2.64972 -0.00803 -0.00486 0.00000 0.00144 -2.64828 D45 1.09576 -0.00273 -0.00178 0.00000 0.00726 1.10302 D46 1.41287 0.00286 0.01840 0.00000 0.00622 1.41908 D47 -1.12484 0.00816 0.02148 0.00000 0.01204 -1.11280 D48 -0.67811 -0.00073 0.00455 0.00000 0.00224 -0.67587 D49 3.06738 0.00457 0.00762 0.00000 0.00806 3.07544 D50 0.10431 -0.00676 -0.01474 0.00000 -0.01303 0.09128 D51 -2.06523 -0.00375 -0.03774 0.00000 -0.04363 -2.10886 Item Value Threshold Converged? Maximum Force 0.164952 0.000450 NO RMS Force 0.029521 0.000300 NO Maximum Displacement 0.546171 0.001800 NO RMS Displacement 0.105830 0.001200 NO Predicted change in Energy=-7.110407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.314253 0.124543 -0.595723 2 6 0 2.445106 1.139536 -0.035519 3 6 0 1.177533 0.915187 0.827662 4 6 0 0.780788 -0.530754 0.979736 5 6 0 1.636055 -1.524992 0.153067 6 6 0 2.904141 -1.224326 -0.504016 7 1 0 0.763721 2.976344 1.229654 8 1 0 4.253449 0.350289 -1.099331 9 1 0 2.761217 2.188735 -0.091086 10 6 0 0.483300 1.942093 1.356067 11 6 0 -0.234106 -0.951373 1.758526 12 1 0 1.325527 -2.577375 0.261040 13 1 0 3.542148 -1.993518 -0.949021 14 1 0 -0.843623 -0.290669 2.358786 15 16 0 0.757234 -0.591062 -1.417142 16 8 0 0.727385 -1.593398 -2.454594 17 8 0 1.266982 0.800776 -1.270438 18 1 0 -0.419620 1.823581 1.934906 19 1 0 -0.517340 -1.989117 1.862549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448949 0.000000 3 C 2.686394 1.549889 0.000000 4 C 3.054493 2.567209 1.507075 0.000000 5 C 2.469413 2.791028 2.572896 1.550282 0.000000 6 C 1.412817 2.453171 3.054842 2.681640 1.459521 7 H 4.239101 2.793131 2.140376 3.516032 4.709781 8 H 1.089345 2.241587 3.673373 4.142237 3.454842 9 H 2.195767 1.097193 2.230264 3.530492 3.888106 10 C 3.889378 2.535605 1.347482 2.518947 3.846652 11 C 4.392144 3.843003 2.518586 1.346642 2.530621 12 H 3.462576 3.893178 3.541320 2.236498 1.102540 13 H 2.159384 3.442966 4.148321 3.672178 2.251067 14 H 5.117564 4.312067 2.807757 2.144326 3.540841 15 S 2.779418 2.784379 2.735796 2.397752 2.027340 16 O 3.619200 4.033785 4.155579 3.595371 2.762293 17 O 2.259169 1.740046 2.103120 2.659443 2.751686 18 H 4.820023 3.543607 2.145244 2.810022 4.314359 19 H 5.019140 4.708208 3.518319 2.142737 2.788342 6 7 8 9 10 6 C 0.000000 7 H 5.023210 0.000000 8 H 2.157417 4.949600 0.000000 9 H 3.440919 2.520848 2.573557 0.000000 10 C 4.398476 1.079023 4.772509 2.709980 0.000000 11 C 3.878427 4.086847 5.477209 4.717340 3.008120 12 H 2.215417 5.665477 4.358274 4.990090 4.725888 13 H 1.093955 6.096376 2.453971 4.340178 5.491722 14 H 4.807608 3.812068 6.192701 5.014398 2.784133 15 S 2.417443 4.442067 3.634648 3.674458 3.765980 16 O 2.946055 5.870056 4.248269 4.901752 5.203885 17 O 2.714540 3.352138 3.025095 2.355852 2.969056 18 H 5.126936 1.796256 5.763225 3.788893 1.079058 19 H 4.229902 5.166960 6.083255 5.658628 4.088058 11 12 13 14 15 11 C 0.000000 12 H 2.705329 0.000000 13 H 4.762034 2.592016 0.000000 14 H 1.080904 3.786130 5.751197 0.000000 15 S 3.346258 2.661708 3.153056 4.112251 0.000000 16 O 4.368873 2.949687 3.217101 5.228174 1.442871 17 O 3.807612 3.709549 3.617701 4.337877 1.489489 18 H 2.786735 5.021532 6.211512 2.197613 4.295546 19 H 1.080720 2.511382 4.938055 1.799289 3.786221 16 17 18 19 16 O 0.000000 17 O 2.724970 0.000000 18 H 5.679708 3.763641 0.000000 19 H 4.510395 4.558829 3.814637 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 -0.634419 -1.721563 0.955630 2 6 0 0.593642 -1.652765 0.189740 3 6 0 1.496952 -0.411400 -0.022860 4 6 0 0.939442 0.865032 0.552622 5 6 0 -0.486033 0.735855 1.148193 6 6 0 -1.183839 -0.512775 1.438352 7 1 0 3.045234 -1.397065 -1.123994 8 1 0 -1.163087 -2.651977 1.159374 9 1 0 1.034333 -2.587585 -0.178683 10 6 0 2.659621 -0.482728 -0.700225 11 6 0 1.601859 2.037481 0.556149 12 1 0 -0.888170 1.679907 1.551488 13 1 0 -2.125317 -0.554437 1.993888 14 1 0 2.600655 2.163658 0.162653 15 16 0 -0.997217 0.413163 -0.786922 16 8 0 -2.359706 0.879527 -0.876398 17 8 0 -0.260985 -0.845003 -1.092793 18 1 0 3.296757 0.366471 -0.893314 19 1 0 1.197256 2.951402 0.967246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5323203 1.0814086 0.9288458 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 352.2771574159 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998350 -0.043233 -0.037721 0.002371 Ang= -6.58 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) = 0.529530889215E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 -0.006040931 -0.026383727 0.034209519 2 6 -0.030384507 -0.015990279 -0.024443610 3 6 0.024966702 -0.006662026 0.021927075 4 6 0.028080482 -0.011889602 0.010626477 5 6 -0.002801448 0.025590251 -0.012744648 6 6 0.001011138 0.027517308 0.035241243 7 1 0.000858455 -0.000081527 0.000183811 8 1 -0.005722440 0.005479223 0.003112834 9 1 -0.002088569 -0.003952239 -0.002951752 10 6 0.010838944 -0.010122441 -0.006288088 11 6 0.012225660 0.002020595 -0.008167186 12 1 0.005123417 0.005992690 0.000619492 13 1 -0.007968288 -0.001142060 0.003923183 14 1 0.000070273 0.000417096 -0.001826058 15 16 -0.048385452 -0.027826630 -0.041288177 16 8 0.005593051 0.006487705 0.001304882 17 8 0.013713598 0.031181765 -0.012503696 18 1 -0.000133892 -0.001014645 -0.000954795 19 1 0.001043806 0.000378542 0.000019494 ------------------------------------------------------------------- Cartesian Forces: Max 0.048385452 RMS 0.016564060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036978724 RMS 0.010896636 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 --- 0.01178 0.01471 0.01766 0.02097 0.02364 Eigenvalues --- 0.02439 0.02835 0.02836 0.02837 0.02838 Eigenvalues --- 0.02910 0.04133 0.04300 0.04546 0.05179 Eigenvalues --- 0.08479 0.11004 0.13817 0.15709 0.15952 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16759 0.18582 0.20134 0.22526 0.24956 Eigenvalues --- 0.24993 0.26761 0.28031 0.31275 0.32889 Eigenvalues --- 0.34541 0.34768 0.34823 0.34931 0.34985 Eigenvalues --- 0.35912 0.35940 0.35961 0.35961 0.39613 Eigenvalues --- 0.50230 0.55628 0.56428 0.59533 0.98213 Eigenvalues --- 1.17053 RFO step: Lambda=-5.53428588D-02 EMin= 1.17845507D-02 Quartic linear search produced a step of 0.28163. Iteration 1 RMS(Cart)= 0.08717640 RMS(Int)= 0.00405863 Iteration 2 RMS(Cart)= 0.00445297 RMS(Int)= 0.00261944 Iteration 3 RMS(Cart)= 0.00001276 RMS(Int)= 0.00261942 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00261942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73812 -0.02317 0.03586 -0.07971 -0.04531 2.69281 R2 2.66984 -0.03309 -0.01658 -0.08337 -0.10115 2.56868 R3 2.05856 -0.00524 0.00030 -0.01500 -0.01470 2.04386 R4 2.92887 -0.02668 0.02702 -0.10169 -0.07586 2.85300 R5 2.07339 -0.00423 0.00241 -0.01431 -0.01190 2.06149 R6 3.28821 0.01290 0.07039 -0.00809 0.06252 3.35073 R7 2.84796 -0.01570 0.00674 -0.06100 -0.05515 2.79281 R8 2.54637 -0.01728 0.00144 -0.03332 -0.03188 2.51449 R9 2.92961 -0.03339 0.02719 -0.12403 -0.09635 2.83326 R10 2.54478 -0.01670 0.00109 -0.03174 -0.03065 2.51413 R11 2.75809 -0.03328 0.03990 -0.10056 -0.06035 2.69774 R12 2.08350 -0.00710 0.00446 -0.02448 -0.02002 2.06348 R13 3.83112 0.03698 0.10386 0.03323 0.13819 3.96931 R14 2.06727 -0.00544 0.00177 -0.01680 -0.01504 2.05224 R15 2.03906 0.00012 -0.00051 0.00081 0.00031 2.03937 R16 2.03912 -0.00029 -0.00058 -0.00025 -0.00083 2.03829 R17 2.04261 -0.00080 0.00022 -0.00248 -0.00225 2.04036 R18 2.04227 -0.00064 0.00016 -0.00196 -0.00180 2.04046 R19 2.72663 -0.00556 0.01248 -0.01535 -0.00287 2.72376 R20 2.81473 0.02463 0.03006 0.00587 0.03790 2.85263 A1 2.05961 0.00282 -0.00879 0.00808 -0.00507 2.05454 A2 2.15405 -0.00829 0.00465 -0.04168 -0.03560 2.11844 A3 2.06932 0.00543 0.00408 0.03252 0.03779 2.10710 A4 2.21994 -0.00740 0.01634 -0.04580 -0.04039 2.17955 A5 2.06856 0.00151 -0.01011 0.00375 -0.00913 2.05943 A6 1.56616 0.00562 0.01908 0.04451 0.06670 1.63286 A7 1.98478 0.00368 -0.00876 0.02209 0.01104 1.99581 A8 1.38303 0.01616 0.01776 0.10155 0.12081 1.50385 A9 1.92335 -0.01086 -0.00894 -0.03519 -0.04414 1.87920 A10 1.99367 -0.00108 -0.00977 0.00886 -0.00525 1.98842 A11 2.12874 -0.00287 0.00620 -0.01901 -0.01097 2.11777 A12 2.16033 0.00390 0.00348 0.00913 0.01435 2.17469 A13 2.00014 0.00075 -0.00826 0.00728 -0.00350 1.99664 A14 2.16088 0.00247 0.00350 0.00760 0.01215 2.17303 A15 2.12215 -0.00322 0.00476 -0.01502 -0.00922 2.11293 A16 2.19848 -0.00432 0.01201 -0.03978 -0.04117 2.15731 A17 1.98728 0.00117 -0.00832 0.01456 0.00185 1.98913 A18 1.44891 0.01513 0.02238 0.08429 0.10940 1.55831 A19 2.07765 -0.00039 -0.00845 -0.00692 -0.01976 2.05789 A20 1.50378 0.00840 0.02727 0.05913 0.08941 1.59319 A21 1.97520 -0.00968 -0.01714 -0.01095 -0.02811 1.94709 A22 2.06930 0.00475 -0.00706 0.01531 0.00572 2.07502 A23 2.06645 0.00494 0.00361 0.03101 0.03498 2.10143 A24 2.14719 -0.00972 0.00339 -0.04738 -0.04334 2.10385 A25 2.15392 -0.00006 0.00008 -0.00038 -0.00030 2.15362 A26 2.16249 -0.00110 0.00011 -0.00605 -0.00594 2.15655 A27 1.96663 0.00116 -0.00020 0.00641 0.00621 1.97284 A28 2.15942 -0.00086 -0.00042 -0.00413 -0.00457 2.15485 A29 2.15688 -0.00023 0.00016 -0.00140 -0.00125 2.15564 A30 1.96677 0.00110 0.00027 0.00564 0.00590 1.97267 A31 1.81919 0.01032 0.03919 -0.01202 0.02427 1.84346 A32 1.77811 -0.02042 -0.04101 -0.03248 -0.07345 1.70466 A33 2.38479 0.00016 -0.00126 -0.02493 -0.02630 2.35850 A34 2.07548 -0.00326 0.00807 -0.00176 0.00609 2.08157 D1 0.14803 0.01706 0.02913 0.17895 0.20686 0.35489 D2 3.12862 -0.00032 -0.00244 0.02026 0.01919 -3.13537 D3 -1.18263 -0.00927 -0.00345 0.00646 0.00512 -1.17751 D4 -3.01596 0.01513 0.02452 0.12198 0.14527 -2.87069 D5 -0.03536 -0.00225 -0.00704 -0.03671 -0.04240 -0.07776 D6 1.93657 -0.01120 -0.00806 -0.05051 -0.05647 1.88010 D7 -0.00549 0.00021 0.00329 0.00026 0.00338 -0.00211 D8 3.11281 -0.00161 -0.00183 -0.04979 -0.05442 3.05840 D9 -3.12580 0.00223 0.00766 0.05537 0.06551 -3.06029 D10 -0.00750 0.00041 0.00254 0.00532 0.00771 0.00021 D11 -0.09376 -0.01678 -0.02937 -0.17766 -0.20519 -0.29895 D12 3.07867 -0.01509 -0.02539 -0.14237 -0.16628 2.91239 D13 -3.08089 0.00001 0.00099 -0.02433 -0.02216 -3.10305 D14 0.09153 0.00170 0.00497 0.01097 0.01675 0.10829 D15 1.32636 0.00563 0.00282 -0.02518 -0.02548 1.30088 D16 -1.78440 0.00732 0.00680 0.01011 0.01343 -1.77096 D17 0.98335 -0.00290 0.00348 -0.00467 0.00365 0.98700 D18 -1.25137 0.00859 -0.00389 0.06908 0.06098 -1.19038 D19 3.08591 -0.00117 -0.00104 0.01086 0.01105 3.09695 D20 -0.08485 0.00054 0.00028 0.00609 0.00610 -0.07875 D21 3.06222 0.00151 0.00222 0.03501 0.03715 3.09937 D22 3.02527 -0.00132 -0.00376 -0.03050 -0.03481 2.99047 D23 -0.11084 -0.00036 -0.00182 -0.00158 -0.00375 -0.11459 D24 -0.01542 -0.00151 -0.00265 -0.02607 -0.02890 -0.04432 D25 3.10666 -0.00167 -0.00298 -0.02762 -0.03077 3.07589 D26 -3.12318 0.00045 0.00184 0.01273 0.01474 -3.10845 D27 -0.00110 0.00029 0.00151 0.01118 0.01286 0.01176 D28 0.23167 0.01584 0.03187 0.16157 0.19147 0.42314 D29 -3.12584 -0.00325 -0.00615 -0.01166 -0.01905 3.13830 D30 -1.16603 -0.00731 -0.01556 0.01313 -0.00021 -1.16624 D31 -2.91526 0.01491 0.02998 0.13344 0.16167 -2.75359 D32 0.01041 -0.00417 -0.00804 -0.03980 -0.04885 -0.03844 D33 1.97022 -0.00823 -0.01745 -0.01500 -0.03001 1.94021 D34 -0.02055 0.00067 0.00023 -0.00094 -0.00078 -0.02133 D35 3.13826 0.00004 -0.00026 -0.00878 -0.00911 3.12915 D36 3.12689 0.00169 0.00229 0.02986 0.03221 -3.12408 D37 0.00251 0.00106 0.00180 0.02202 0.02388 0.02640 D38 -0.18826 -0.01725 -0.03413 -0.17274 -0.20573 -0.39399 D39 2.97776 -0.01556 -0.02876 -0.12140 -0.14896 2.82880 D40 -3.10383 0.00259 0.00559 0.00651 0.01020 -3.09363 D41 0.06220 0.00428 0.01097 0.05786 0.06696 0.12916 D42 1.18194 0.00899 0.01087 -0.01384 -0.00525 1.17669 D43 -1.93522 0.01068 0.01625 0.03750 0.05152 -1.88370 D44 -2.64828 -0.00937 0.00041 -0.07965 -0.07449 -2.72277 D45 1.10302 -0.00191 0.00205 -0.01519 -0.00842 1.09460 D46 1.41908 -0.00057 0.00175 -0.01207 -0.01586 1.40322 D47 -1.11280 0.00689 0.00339 0.05239 0.05021 -1.06259 D48 -0.67587 -0.00232 0.00063 -0.02953 -0.02951 -0.70537 D49 3.07544 0.00514 0.00227 0.03493 0.03656 3.11200 D50 0.09128 -0.00488 -0.00367 -0.03473 -0.03659 0.05470 D51 -2.10886 0.00642 -0.01229 0.05994 0.04537 -2.06349 Item Value Threshold Converged? Maximum Force 0.036979 0.000450 NO RMS Force 0.010897 0.000300 NO Maximum Displacement 0.334367 0.001800 NO RMS Displacement 0.089189 0.001200 NO Predicted change in Energy=-3.379195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.283158 0.110575 -0.499064 2 6 0 2.367509 1.121890 -0.087514 3 6 0 1.192121 0.899358 0.833501 4 6 0 0.805427 -0.519526 0.979760 5 6 0 1.577581 -1.464814 0.109072 6 6 0 2.881606 -1.184236 -0.399638 7 1 0 0.819397 2.952674 1.234529 8 1 0 4.234089 0.361262 -0.949253 9 1 0 2.682840 2.162878 -0.170920 10 6 0 0.536728 1.921151 1.378409 11 6 0 -0.168665 -0.957274 1.773199 12 1 0 1.288511 -2.511390 0.225110 13 1 0 3.512889 -1.985585 -0.772081 14 1 0 -0.759304 -0.309651 2.403682 15 16 0 0.680375 -0.599082 -1.581339 16 8 0 0.739370 -1.606214 -2.610756 17 8 0 1.237731 0.793803 -1.414146 18 1 0 -0.342024 1.806149 1.993214 19 1 0 -0.445188 -1.997470 1.859361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424971 0.000000 3 C 2.601988 1.509744 0.000000 4 C 2.953490 2.504680 1.477889 0.000000 5 C 2.400141 2.711765 2.502536 1.499296 0.000000 6 C 1.359289 2.383261 2.952348 2.579748 1.427583 7 H 4.141617 2.737923 2.125054 3.481562 4.621223 8 H 1.081564 2.192091 3.566696 4.031451 3.392881 9 H 2.163333 1.090893 2.197177 3.470452 3.802650 10 C 3.787607 2.477803 1.330611 2.487574 3.762891 11 C 4.268322 3.770591 2.486334 1.330422 2.465013 12 H 3.373092 3.802985 3.465924 2.184122 1.091947 13 H 2.126312 3.381852 4.035685 3.542404 2.189304 14 H 4.994400 4.246449 2.781229 2.126025 3.472847 15 S 2.906788 2.835433 2.887674 2.565384 2.100467 16 O 3.725247 4.057109 4.283197 3.751941 2.849571 17 O 2.342636 1.773130 2.250586 2.764508 2.745367 18 H 4.714697 3.484137 2.126219 2.784330 4.234863 19 H 4.889437 4.629470 3.482066 2.126512 2.727421 6 7 8 9 10 6 C 0.000000 7 H 4.902779 0.000000 8 H 2.125994 4.810867 0.000000 9 H 3.360803 2.464038 2.501598 0.000000 10 C 4.278240 1.079186 4.639152 2.657940 0.000000 11 C 3.751918 4.068676 5.341771 4.652529 2.989778 12 H 2.165548 5.576288 4.278748 4.893851 4.641411 13 H 1.085998 5.972251 2.461546 4.273186 5.361411 14 H 4.677577 3.808147 6.051964 4.958864 2.776214 15 S 2.565978 4.534690 3.735060 3.691554 3.890028 16 O 3.107456 5.964569 4.341038 4.892436 5.328865 17 O 2.764813 3.442558 3.062903 2.346980 3.092035 18 H 5.005990 1.799728 5.629086 3.736380 1.078618 19 H 4.102680 5.147185 5.945381 5.587047 4.068300 11 12 13 14 15 11 C 0.000000 12 H 2.633480 0.000000 13 H 4.592354 2.493736 0.000000 14 H 1.079712 3.713135 5.580847 0.000000 15 S 3.478806 2.700001 3.255829 4.246980 0.000000 16 O 4.523794 3.027050 3.349186 5.391817 1.441351 17 O 3.899152 3.689720 3.648778 4.447648 1.509546 18 H 2.777582 4.942264 6.073257 2.195272 4.428077 19 H 1.079767 2.437335 4.752999 1.801023 3.880824 16 17 18 19 16 O 0.000000 17 O 2.727695 0.000000 18 H 5.831824 3.889803 0.000000 19 H 4.640927 4.619444 3.807371 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 -0.361578 -1.681327 1.086909 2 6 0 0.666780 -1.574440 0.106298 3 6 0 1.530876 -0.355334 -0.109212 4 6 0 0.989046 0.878357 0.497897 5 6 0 -0.364749 0.718554 1.122069 6 6 0 -0.875986 -0.528856 1.591747 7 1 0 2.992727 -1.317112 -1.314961 8 1 0 -0.776992 -2.640411 1.365065 9 1 0 1.078762 -2.496441 -0.306295 10 6 0 2.630561 -0.409821 -0.856374 11 6 0 1.599644 2.060183 0.475941 12 1 0 -0.756894 1.633318 1.571265 13 1 0 -1.713069 -0.557075 2.283041 14 1 0 2.566466 2.222489 0.023513 15 16 0 -1.176464 0.386422 -0.786534 16 8 0 -2.569576 0.741406 -0.682999 17 8 0 -0.415417 -0.875894 -1.112255 18 1 0 3.241275 0.450102 -1.082152 19 1 0 1.183544 2.954381 0.915448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5370271 1.0280200 0.9152854 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 351.5882712019 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998680 0.005485 -0.046652 -0.020755 Ang= 5.89 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) = 0.156323369878E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0005 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 0.012207802 0.013031437 0.013149535 2 6 -0.024173902 0.000450913 -0.021082845 3 6 0.019964661 -0.006758193 0.003323485 4 6 0.019449788 -0.008123996 -0.003500281 5 6 -0.010115518 0.005466627 -0.010545387 6 6 -0.004061895 -0.017544909 0.015132965 7 1 0.000276184 0.001525563 0.000512773 8 1 0.001814251 0.004546119 -0.000154140 9 1 -0.002043884 0.001944422 -0.005537742 10 6 -0.002936226 0.007895238 0.003859682 11 6 -0.008202980 -0.003196397 0.007754129 12 1 0.000463873 -0.001729327 -0.001473824 13 1 -0.000603947 -0.004752638 0.000360677 14 1 -0.000797945 -0.000114539 0.000433439 15 16 -0.020456665 -0.015516583 -0.012122429 16 8 0.005960194 0.007038841 0.004689106 17 8 0.014673385 0.016209942 0.003204495 18 1 -0.001197875 0.000045379 0.001244231 19 1 -0.000219300 -0.000417902 0.000752130 ------------------------------------------------------------------- Cartesian Forces: Max 0.024173902 RMS 0.009321585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019558984 RMS 0.004663105 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= -3.73D-02 DEPred=-3.38D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 8.4853D-01 1.9693D+00 Trust test= 1.10D+00 RLast= 6.56D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01183 0.01474 0.01767 0.02069 0.02359 Eigenvalues --- 0.02429 0.02835 0.02836 0.02837 0.02839 Eigenvalues --- 0.02878 0.03977 0.04433 0.04761 0.05536 Eigenvalues --- 0.08302 0.10751 0.13359 0.15252 0.15606 Eigenvalues --- 0.15874 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.17337 0.19783 0.22188 0.24134 Eigenvalues --- 0.24994 0.25067 0.27509 0.31103 0.32737 Eigenvalues --- 0.34765 0.34820 0.34921 0.34979 0.35894 Eigenvalues --- 0.35934 0.35960 0.35961 0.36806 0.41442 Eigenvalues --- 0.49816 0.55850 0.56437 0.66874 0.98014 Eigenvalues --- 1.17002 RFO step: Lambda=-1.60517385D-02 EMin= 1.18323341D-02 Quartic linear search produced a step of 0.35919. Iteration 1 RMS(Cart)= 0.08158974 RMS(Int)= 0.00522378 Iteration 2 RMS(Cart)= 0.00593918 RMS(Int)= 0.00309706 Iteration 3 RMS(Cart)= 0.00003475 RMS(Int)= 0.00309696 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00309696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69281 0.00124 -0.01628 0.00680 -0.00984 2.68297 R2 2.56868 0.01956 -0.03633 0.09322 0.05744 2.62613 R3 2.04386 0.00271 -0.00528 0.01193 0.00665 2.05051 R4 2.85300 -0.00452 -0.02725 -0.00752 -0.03494 2.81806 R5 2.06149 0.00169 -0.00428 0.00753 0.00325 2.06474 R6 3.35073 -0.00596 0.02246 -0.05463 -0.03321 3.31752 R7 2.79281 0.00775 -0.01981 0.03471 0.01590 2.80870 R8 2.51449 0.01147 -0.01145 0.02992 0.01846 2.53296 R9 2.83326 -0.00612 -0.03461 -0.01067 -0.04425 2.78901 R10 2.51413 0.01331 -0.01101 0.03391 0.02290 2.53703 R11 2.69774 -0.00408 -0.02168 -0.00362 -0.02443 2.67331 R12 2.06348 0.00138 -0.00719 0.00742 0.00023 2.06371 R13 3.96931 0.00972 0.04964 -0.00027 0.04940 4.01871 R14 2.05224 0.00303 -0.00540 0.01291 0.00751 2.05975 R15 2.03937 0.00146 0.00011 0.00502 0.00513 2.04449 R16 2.03829 0.00168 -0.00030 0.00597 0.00567 2.04396 R17 2.04036 0.00062 -0.00081 0.00244 0.00163 2.04199 R18 2.04046 0.00052 -0.00065 0.00203 0.00138 2.04184 R19 2.72376 -0.00802 -0.00103 -0.01005 -0.01108 2.71268 R20 2.85263 0.01567 0.01361 0.00521 0.01718 2.86981 A1 2.05454 -0.00088 -0.00182 -0.00015 -0.00877 2.04576 A2 2.11844 -0.00367 -0.01279 -0.02345 -0.03429 2.08415 A3 2.10710 0.00429 0.01357 0.01970 0.03496 2.14206 A4 2.17955 -0.00647 -0.01451 -0.05637 -0.08414 2.09541 A5 2.05943 0.00073 -0.00328 0.01099 0.00622 2.06565 A6 1.63286 0.00374 0.02396 0.04396 0.07578 1.70863 A7 1.99581 0.00364 0.00397 0.02219 0.02521 2.02102 A8 1.50385 0.00529 0.04339 0.05415 0.10301 1.60686 A9 1.87920 -0.00405 -0.01586 -0.04148 -0.06028 1.81892 A10 1.98842 0.00351 -0.00188 0.01820 0.00993 1.99835 A11 2.11777 -0.00277 -0.00394 -0.01227 -0.01331 2.10446 A12 2.17469 -0.00087 0.00515 -0.00653 0.00163 2.17632 A13 1.99664 0.00158 -0.00126 0.00891 0.00283 1.99947 A14 2.17303 -0.00187 0.00436 -0.01117 -0.00449 2.16855 A15 2.11293 0.00024 -0.00331 0.00201 0.00094 2.11387 A16 2.15731 -0.00384 -0.01479 -0.04863 -0.07725 2.08006 A17 1.98913 0.00257 0.00066 0.02121 0.01806 2.00720 A18 1.55831 0.00321 0.03929 0.03767 0.08274 1.64105 A19 2.05789 -0.00151 -0.00710 -0.00452 -0.01492 2.04297 A20 1.59319 0.00268 0.03211 0.03415 0.07275 1.66594 A21 1.94709 -0.00002 -0.01010 -0.00597 -0.01880 1.92830 A22 2.07502 0.00017 0.00206 0.00088 -0.00238 2.07264 A23 2.10143 0.00337 0.01257 0.01664 0.03053 2.13196 A24 2.10385 -0.00376 -0.01557 -0.02059 -0.03446 2.06939 A25 2.15362 0.00055 -0.00011 0.00417 0.00401 2.15763 A26 2.15655 -0.00002 -0.00213 0.00115 -0.00104 2.15551 A27 1.97284 -0.00052 0.00223 -0.00497 -0.00280 1.97004 A28 2.15485 0.00050 -0.00164 0.00466 0.00301 2.15787 A29 2.15564 0.00031 -0.00045 0.00248 0.00202 2.15765 A30 1.97267 -0.00081 0.00212 -0.00721 -0.00510 1.96756 A31 1.84346 -0.00079 0.00872 -0.02933 -0.02301 1.82045 A32 1.70466 -0.00094 -0.02638 0.01744 -0.01275 1.69191 A33 2.35850 -0.00285 -0.00945 -0.04560 -0.05564 2.30286 A34 2.08157 0.00109 0.00219 0.01365 0.01311 2.09468 D1 0.35489 0.00948 0.07430 0.13127 0.20054 0.55542 D2 -3.13537 0.00294 0.00689 0.05564 0.06194 -3.07343 D3 -1.17751 0.00066 0.00184 0.03667 0.03950 -1.13801 D4 -2.87069 0.00629 0.05218 0.07950 0.12860 -2.74209 D5 -0.07776 -0.00025 -0.01523 0.00388 -0.01000 -0.08776 D6 1.88010 -0.00253 -0.02028 -0.01509 -0.03244 1.84766 D7 -0.00211 -0.00065 0.00121 -0.00705 -0.00657 -0.00868 D8 3.05840 -0.00385 -0.01955 -0.05116 -0.07295 2.98545 D9 -3.06029 0.00292 0.02353 0.04654 0.07153 -2.98876 D10 0.00021 -0.00029 0.00277 0.00243 0.00515 0.00536 D11 -0.29895 -0.00993 -0.07370 -0.13222 -0.20173 -0.50068 D12 2.91239 -0.00786 -0.05973 -0.12294 -0.17921 2.73318 D13 -3.10305 -0.00317 -0.00796 -0.05774 -0.06388 3.11625 D14 0.10829 -0.00111 0.00602 -0.04846 -0.04135 0.06693 D15 1.30088 -0.00139 -0.00915 -0.03831 -0.05005 1.25083 D16 -1.77096 0.00068 0.00483 -0.02902 -0.02753 -1.79849 D17 0.98700 -0.00026 0.00131 -0.01631 -0.01132 0.97569 D18 -1.19038 0.00622 0.02190 0.04032 0.05891 -1.13147 D19 3.09695 0.00099 0.00397 0.00262 0.00783 3.10478 D20 -0.07875 0.00076 0.00219 0.01079 0.01341 -0.06534 D21 3.09937 0.00253 0.01334 0.01844 0.03135 3.13073 D22 2.99047 -0.00147 -0.01250 0.00094 -0.01085 2.97962 D23 -0.11459 0.00030 -0.00135 0.00859 0.00709 -0.10750 D24 -0.04432 -0.00150 -0.01038 -0.01369 -0.02391 -0.06823 D25 3.07589 -0.00079 -0.01105 0.00760 -0.00329 3.07260 D26 -3.10845 0.00064 0.00529 -0.00436 0.00078 -3.10767 D27 0.01176 0.00134 0.00462 0.01694 0.02140 0.03316 D28 0.42314 0.00844 0.06877 0.10664 0.17207 0.59521 D29 3.13830 0.00112 -0.00684 0.02538 0.01626 -3.12863 D30 -1.16624 0.00310 -0.00008 0.04060 0.04174 -1.12450 D31 -2.75359 0.00669 0.05807 0.09896 0.15462 -2.59897 D32 -0.03844 -0.00063 -0.01755 0.01771 -0.00119 -0.03963 D33 1.94021 0.00135 -0.01078 0.03293 0.02429 1.96450 D34 -0.02133 -0.00076 -0.00028 -0.00677 -0.00663 -0.02795 D35 3.12915 -0.00054 -0.00327 0.00375 0.00090 3.13005 D36 -3.12408 0.00109 0.01157 0.00126 0.01241 -3.11167 D37 0.02640 0.00132 0.00858 0.01177 0.01993 0.04633 D38 -0.39399 -0.00865 -0.07390 -0.11315 -0.18294 -0.57693 D39 2.82880 -0.00578 -0.05351 -0.07076 -0.12202 2.70678 D40 -3.09363 -0.00194 0.00366 -0.03412 -0.03099 -3.12462 D41 0.12916 0.00092 0.02405 0.00827 0.02993 0.15909 D42 1.17669 -0.00310 -0.00188 -0.04630 -0.04837 1.12832 D43 -1.88370 -0.00023 0.01850 -0.00391 0.01255 -1.87115 D44 -2.72277 -0.00673 -0.02676 -0.08420 -0.10923 -2.83200 D45 1.09460 -0.00234 -0.00302 -0.02449 -0.02657 1.06803 D46 1.40322 -0.00295 -0.00570 -0.03625 -0.04375 1.35947 D47 -1.06259 0.00144 0.01803 0.02346 0.03891 -1.02368 D48 -0.70537 -0.00254 -0.01060 -0.04585 -0.05676 -0.76213 D49 3.11200 0.00185 0.01313 0.01385 0.02590 3.13790 D50 0.05470 -0.00134 -0.01314 -0.00547 -0.01781 0.03689 D51 -2.06349 0.00331 0.01630 0.05500 0.06953 -1.99395 Item Value Threshold Converged? Maximum Force 0.019559 0.000450 NO RMS Force 0.004663 0.000300 NO Maximum Displacement 0.283017 0.001800 NO RMS Displacement 0.084777 0.001200 NO Predicted change in Energy=-1.256048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.263924 0.129025 -0.421536 2 6 0 2.294950 1.136092 -0.171256 3 6 0 1.203936 0.893999 0.816122 4 6 0 0.812542 -0.532116 0.964771 5 6 0 1.507559 -1.457665 0.049058 6 6 0 2.849617 -1.192897 -0.311537 7 1 0 0.863156 2.956532 1.266620 8 1 0 4.231402 0.408984 -0.825286 9 1 0 2.582599 2.180243 -0.315515 10 6 0 0.582220 1.921760 1.410935 11 6 0 -0.137233 -0.971223 1.805918 12 1 0 1.216138 -2.505895 0.143396 13 1 0 3.479901 -2.026081 -0.622315 14 1 0 -0.690047 -0.326231 2.473766 15 16 0 0.655518 -0.603080 -1.701994 16 8 0 0.850917 -1.601261 -2.714949 17 8 0 1.232568 0.790516 -1.525473 18 1 0 -0.254579 1.803493 2.085972 19 1 0 -0.420938 -2.009696 1.898428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419766 0.000000 3 C 2.522010 1.491254 0.000000 4 C 2.892790 2.504199 1.486301 0.000000 5 C 2.413268 2.719578 2.492168 1.475880 0.000000 6 C 1.389686 2.398233 2.887043 2.493044 1.414656 7 H 4.075335 2.726082 2.138486 3.502049 4.624160 8 H 1.085083 2.169398 3.477788 3.972226 3.415872 9 H 2.164010 1.092612 2.199031 3.482690 3.810905 10 C 3.709904 2.460497 1.340382 2.504720 3.759186 11 C 4.211884 3.776971 2.501496 1.342540 2.455305 12 H 3.384579 3.811419 3.465831 2.175626 1.092067 13 H 2.175187 3.406891 3.971900 3.444645 2.159623 14 H 4.921780 4.247910 2.797126 2.139445 3.462488 15 S 2.996553 2.838241 2.980422 2.672326 2.126610 16 O 3.751831 4.006084 4.338135 3.832086 2.844562 17 O 2.404715 1.755557 2.344056 2.850806 2.758457 18 H 4.633714 3.469957 2.137046 2.801948 4.229575 19 H 4.851244 4.642804 3.499007 2.139259 2.728371 6 7 8 9 10 6 C 0.000000 7 H 4.863575 0.000000 8 H 2.176991 4.712871 0.000000 9 H 3.383694 2.462166 2.473009 0.000000 10 C 4.220081 1.081899 4.539350 2.654987 0.000000 11 C 3.667973 4.088873 5.283292 4.672227 3.007155 12 H 2.144570 5.587874 4.304263 4.902825 4.648939 13 H 1.089971 5.936486 2.556461 4.311895 5.302463 14 H 4.586746 3.827032 5.970339 4.977219 2.793159 15 S 2.663705 4.639679 3.818355 3.658257 4.008804 16 O 3.152452 6.051985 4.363438 4.801643 5.432016 17 O 2.832386 3.553009 3.103036 2.284277 3.213278 18 H 4.935832 1.802823 5.526672 3.736129 1.081617 19 H 4.030836 5.168318 5.908714 5.610558 4.086603 11 12 13 14 15 11 C 0.000000 12 H 2.636439 0.000000 13 H 4.482488 2.437449 0.000000 14 H 1.080574 3.716867 5.464766 0.000000 15 S 3.615166 2.709328 3.341822 4.395925 0.000000 16 O 4.670292 3.020246 3.386909 5.560849 1.435488 17 O 4.009769 3.694823 3.714757 4.575749 1.518636 18 H 2.791282 4.950499 5.995565 2.208108 4.579144 19 H 1.080497 2.450789 4.644455 1.799302 4.012526 16 17 18 19 16 O 0.000000 17 O 2.698353 0.000000 18 H 5.988599 4.034881 0.000000 19 H 4.802883 4.722115 3.821422 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 -0.201829 -1.536929 1.282972 2 6 0 0.641939 -1.540188 0.141139 3 6 0 1.532938 -0.376115 -0.132525 4 6 0 1.025485 0.922729 0.381853 5 6 0 -0.313299 0.857046 0.999563 6 6 0 -0.688771 -0.307336 1.709835 7 1 0 2.971191 -1.472677 -1.273623 8 1 0 -0.553309 -2.480003 1.688530 9 1 0 0.982768 -2.501999 -0.249448 10 6 0 2.633994 -0.521812 -0.882907 11 6 0 1.674467 2.091124 0.255008 12 1 0 -0.698623 1.809895 1.368634 13 1 0 -1.451670 -0.222531 2.483678 14 1 0 2.642900 2.190060 -0.214020 15 16 0 -1.286503 0.311880 -0.811000 16 8 0 -2.672582 0.595227 -0.567845 17 8 0 -0.541051 -0.992186 -1.034536 18 1 0 3.279130 0.300160 -1.162297 19 1 0 1.291190 3.031570 0.623972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5443022 0.9894540 0.8933945 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 350.1523174282 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998353 0.049987 -0.028133 -0.001442 Ang= 6.58 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) = 0.247721732319E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0001 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 0.005909290 -0.020209447 0.001306135 2 6 -0.017194636 -0.000677920 -0.019294335 3 6 -0.004250398 0.001651869 0.007023673 4 6 -0.006114159 0.001261948 0.006849805 5 6 -0.009691211 0.000418236 -0.007578883 6 6 0.015546589 0.013928497 -0.003927640 7 1 -0.000026892 -0.000570708 -0.000157473 8 1 0.000692767 -0.001874254 0.002002769 9 1 -0.002475075 0.001453354 -0.005301117 10 6 0.001087661 -0.001773019 0.001663216 11 6 0.001581487 0.002844253 0.000676482 12 1 -0.002233070 -0.002211626 -0.002621968 13 1 0.002537424 0.001204089 0.001143676 14 1 0.000619471 -0.000335424 -0.000291266 15 16 -0.008289116 -0.011722701 0.004618262 16 8 0.004613280 0.002216306 0.000202355 17 8 0.016736322 0.013998274 0.013613507 18 1 0.000496887 -0.000243334 0.000386137 19 1 0.000453379 0.000641609 -0.000313336 ------------------------------------------------------------------- Cartesian Forces: Max 0.020209447 RMS 0.007105386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018138828 RMS 0.003676122 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 4 5 DE= -1.32D-02 DEPred=-1.26D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 1.4270D+00 1.8108D+00 Trust test= 1.05D+00 RLast= 6.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01183 0.01421 0.01779 0.02050 0.02360 Eigenvalues --- 0.02396 0.02769 0.02836 0.02836 0.02839 Eigenvalues --- 0.02851 0.03328 0.04653 0.05052 0.05956 Eigenvalues --- 0.08087 0.10364 0.12889 0.14701 0.14974 Eigenvalues --- 0.15686 0.15997 0.16000 0.16000 0.16012 Eigenvalues --- 0.16100 0.16490 0.19455 0.21944 0.24734 Eigenvalues --- 0.24987 0.25377 0.28070 0.31002 0.32686 Eigenvalues --- 0.34768 0.34823 0.34933 0.34984 0.35908 Eigenvalues --- 0.35936 0.35959 0.35961 0.38628 0.44869 Eigenvalues --- 0.49528 0.56425 0.63450 0.66129 0.97551 Eigenvalues --- 1.16861 RFO step: Lambda=-7.69422849D-03 EMin= 1.18298489D-02 Quartic linear search produced a step of 0.26874. Iteration 1 RMS(Cart)= 0.07118039 RMS(Int)= 0.00317160 Iteration 2 RMS(Cart)= 0.00394328 RMS(Int)= 0.00168400 Iteration 3 RMS(Cart)= 0.00001089 RMS(Int)= 0.00168399 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00168399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68297 0.01252 -0.00264 0.02205 0.01936 2.70233 R2 2.62613 -0.01538 0.01544 -0.04383 -0.02759 2.59854 R3 2.05051 -0.00061 0.00179 -0.00198 -0.00019 2.05032 R4 2.81806 0.00758 -0.00939 0.01700 0.00772 2.82578 R5 2.06474 0.00144 0.00087 0.00452 0.00540 2.07013 R6 3.31752 -0.01814 -0.00892 -0.08563 -0.09543 3.22209 R7 2.80870 -0.00151 0.00427 -0.00445 0.00075 2.80946 R8 2.53296 -0.00187 0.00496 -0.00336 0.00161 2.53456 R9 2.78901 0.00789 -0.01189 0.01848 0.00725 2.79626 R10 2.53703 -0.00286 0.00615 -0.00493 0.00122 2.53825 R11 2.67331 0.01334 -0.00656 0.02232 0.01655 2.68986 R12 2.06371 0.00249 0.00006 0.00734 0.00740 2.07110 R13 4.01871 -0.00565 0.01328 -0.01480 -0.00176 4.01695 R14 2.05975 0.00022 0.00202 0.00077 0.00279 2.06254 R15 2.04449 -0.00053 0.00138 -0.00121 0.00017 2.04466 R16 2.04396 -0.00012 0.00152 0.00015 0.00167 2.04563 R17 2.04199 -0.00070 0.00044 -0.00221 -0.00177 2.04021 R18 2.04184 -0.00076 0.00037 -0.00243 -0.00206 2.03979 R19 2.71268 -0.00106 -0.00298 -0.00283 -0.00581 2.70687 R20 2.86981 0.00949 0.00462 0.00986 0.01269 2.88250 A1 2.04576 0.00079 -0.00236 -0.00093 -0.00715 2.03861 A2 2.08415 0.00158 -0.00922 0.01105 0.00326 2.08741 A3 2.14206 -0.00247 0.00939 -0.01061 0.00034 2.14240 A4 2.09541 -0.00169 -0.02261 -0.03016 -0.05973 2.03568 A5 2.06565 0.00044 0.00167 0.00501 0.00733 2.07298 A6 1.70863 0.00209 0.02036 0.03589 0.06073 1.76936 A7 2.02102 0.00047 0.00677 0.01035 0.01790 2.03892 A8 1.60686 0.00302 0.02768 0.04369 0.07474 1.68160 A9 1.81892 -0.00362 -0.01620 -0.05093 -0.06918 1.74974 A10 1.99835 -0.00033 0.00267 -0.00513 -0.00607 1.99228 A11 2.10446 0.00226 -0.00358 0.01223 0.01030 2.11476 A12 2.17632 -0.00193 0.00044 -0.00489 -0.00268 2.17364 A13 1.99947 -0.00160 0.00076 -0.00827 -0.01037 1.98909 A14 2.16855 -0.00237 -0.00121 -0.00949 -0.00935 2.15920 A15 2.11387 0.00397 0.00025 0.01899 0.02055 2.13443 A16 2.08006 -0.00094 -0.02076 -0.02396 -0.05082 2.02924 A17 2.00720 0.00047 0.00485 0.00952 0.01391 2.02111 A18 1.64105 0.00107 0.02224 0.02636 0.05178 1.69283 A19 2.04297 -0.00004 -0.00401 0.00024 -0.00396 2.03902 A20 1.66594 0.00004 0.01955 0.01801 0.04094 1.70688 A21 1.92830 -0.00033 -0.00505 -0.02253 -0.02974 1.89856 A22 2.07264 0.00055 -0.00064 -0.00019 -0.00380 2.06884 A23 2.13196 -0.00305 0.00820 -0.01493 -0.00550 2.12646 A24 2.06939 0.00244 -0.00926 0.01522 0.00719 2.07658 A25 2.15763 -0.00018 0.00108 -0.00099 0.00002 2.15766 A26 2.15551 -0.00013 -0.00028 -0.00125 -0.00160 2.15391 A27 1.97004 0.00031 -0.00075 0.00225 0.00143 1.97148 A28 2.15787 0.00004 0.00081 0.00039 0.00119 2.15906 A29 2.15765 -0.00040 0.00054 -0.00275 -0.00222 2.15543 A30 1.96756 0.00035 -0.00137 0.00226 0.00088 1.96844 A31 1.82045 -0.00041 -0.00618 -0.01653 -0.02513 1.79532 A32 1.69191 -0.00058 -0.00343 -0.00274 -0.00894 1.68297 A33 2.30286 -0.00343 -0.01495 -0.04805 -0.06376 2.23910 A34 2.09468 0.00008 0.00352 0.00169 0.00418 2.09886 D1 0.55542 0.00399 0.05389 0.07787 0.12871 0.68413 D2 -3.07343 0.00238 0.01665 0.04759 0.06365 -3.00978 D3 -1.13801 -0.00046 0.01062 0.01138 0.02225 -1.11576 D4 -2.74209 0.00310 0.03456 0.07355 0.10593 -2.63616 D5 -0.08776 0.00148 -0.00269 0.04327 0.04087 -0.04688 D6 1.84766 -0.00136 -0.00872 0.00706 -0.00052 1.84714 D7 -0.00868 -0.00068 -0.00177 -0.00572 -0.00787 -0.01655 D8 2.98545 -0.00088 -0.01961 -0.00354 -0.02318 2.96227 D9 -2.98876 -0.00015 0.01922 -0.00337 0.01544 -2.97333 D10 0.00536 -0.00035 0.00138 -0.00119 0.00013 0.00549 D11 -0.50068 -0.00347 -0.05421 -0.08207 -0.13337 -0.63405 D12 2.73318 -0.00333 -0.04816 -0.10686 -0.15283 2.58036 D13 3.11625 -0.00191 -0.01717 -0.05148 -0.06733 3.04892 D14 0.06693 -0.00177 -0.01111 -0.07627 -0.08678 -0.01985 D15 1.25083 0.00053 -0.01345 -0.01860 -0.03254 1.21829 D16 -1.79849 0.00067 -0.00740 -0.04339 -0.05200 -1.85049 D17 0.97569 -0.00048 -0.00304 -0.01619 -0.01735 0.95833 D18 -1.13147 0.00043 0.01583 0.00204 0.01549 -1.11598 D19 3.10478 -0.00036 0.00210 -0.01333 -0.01073 3.09405 D20 -0.06534 0.00087 0.00360 0.02154 0.02538 -0.03996 D21 3.13073 0.00064 0.00843 -0.00480 0.00322 3.13395 D22 2.97962 0.00098 -0.00292 0.04854 0.04637 3.02599 D23 -0.10750 0.00075 0.00191 0.02219 0.02421 -0.08329 D24 -0.06823 0.00007 -0.00643 0.01686 0.01070 -0.05753 D25 3.07260 0.00052 -0.00088 0.03119 0.03057 3.10317 D26 -3.10767 0.00011 0.00021 -0.01071 -0.01077 -3.11845 D27 0.03316 0.00055 0.00575 0.00362 0.00910 0.04226 D28 0.59521 0.00203 0.04624 0.04509 0.08923 0.68444 D29 -3.12863 0.00117 0.00437 0.02135 0.02395 -3.10468 D30 -1.12450 0.00152 0.01122 0.01282 0.02356 -1.10095 D31 -2.59897 0.00204 0.04155 0.06958 0.11002 -2.48895 D32 -0.03963 0.00118 -0.00032 0.04584 0.04475 0.00511 D33 1.96450 0.00153 0.00653 0.03731 0.04435 2.00885 D34 -0.02795 -0.00020 -0.00178 0.00597 0.00466 -0.02329 D35 3.13005 0.00004 0.00024 0.01363 0.01434 -3.13880 D36 -3.11167 -0.00026 0.00333 -0.02115 -0.01828 -3.12996 D37 0.04633 -0.00002 0.00536 -0.01349 -0.00860 0.03773 D38 -0.57693 -0.00280 -0.04916 -0.05844 -0.10561 -0.68254 D39 2.70678 -0.00214 -0.03279 -0.05801 -0.08969 2.61709 D40 -3.12462 -0.00208 -0.00833 -0.03701 -0.04524 3.11333 D41 0.15909 -0.00142 0.00804 -0.03658 -0.02932 0.12977 D42 1.12832 -0.00170 -0.01300 -0.02165 -0.03402 1.09430 D43 -1.87115 -0.00104 0.00337 -0.02122 -0.01810 -1.88925 D44 -2.83200 -0.00340 -0.02935 -0.07173 -0.10092 -2.93292 D45 1.06803 0.00093 -0.00714 -0.00897 -0.01653 1.05150 D46 1.35947 -0.00262 -0.01176 -0.05386 -0.06570 1.29378 D47 -1.02368 0.00172 0.01046 0.00890 0.01869 -1.00499 D48 -0.76213 -0.00248 -0.01525 -0.05539 -0.07076 -0.83289 D49 3.13790 0.00186 0.00696 0.00737 0.01363 -3.13166 D50 0.03689 -0.00048 -0.00479 0.00594 0.00156 0.03845 D51 -1.99395 0.00273 0.01869 0.06098 0.07786 -1.91609 Item Value Threshold Converged? Maximum Force 0.018139 0.000450 NO RMS Force 0.003676 0.000300 NO Maximum Displacement 0.276205 0.001800 NO RMS Displacement 0.072225 0.001200 NO Predicted change in Energy=-4.990862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.236089 0.124808 -0.384149 2 6 0 2.225637 1.127684 -0.249399 3 6 0 1.181853 0.891593 0.795019 4 6 0 0.784848 -0.533030 0.947044 5 6 0 1.457446 -1.448874 -0.000799 6 6 0 2.830597 -1.183804 -0.265941 7 1 0 0.901260 2.947674 1.315209 8 1 0 4.224725 0.403685 -0.733445 9 1 0 2.486143 2.170469 -0.461029 10 6 0 0.614321 1.913521 1.452648 11 6 0 -0.129035 -0.961794 1.833120 12 1 0 1.159894 -2.501889 0.060818 13 1 0 3.491252 -2.016034 -0.515316 14 1 0 -0.640962 -0.312596 2.527442 15 16 0 0.653263 -0.613657 -1.782430 16 8 0 0.997078 -1.587752 -2.774770 17 8 0 1.230738 0.785129 -1.591057 18 1 0 -0.168134 1.786849 2.189893 19 1 0 -0.412863 -1.997483 1.942266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430010 0.000000 3 C 2.489635 1.495337 0.000000 4 C 2.865905 2.503063 1.486700 0.000000 5 C 2.405618 2.700105 2.487381 1.479718 0.000000 6 C 1.375086 2.389398 2.855042 2.465751 1.423413 7 H 4.038293 2.741229 2.139345 3.502056 4.622862 8 H 1.084980 2.180557 3.439960 3.941350 3.409777 9 H 2.180150 1.095468 2.216834 3.490842 3.790734 10 C 3.667012 2.472012 1.341232 2.504062 3.758865 11 C 4.173852 3.774558 2.496222 1.343187 2.473344 12 H 3.377590 3.795503 3.472068 2.191452 1.095981 13 H 2.159981 3.399331 3.937587 3.415028 2.173191 14 H 4.868286 4.242952 2.788192 2.139902 3.476557 15 S 3.028450 2.802644 3.031242 2.733834 2.125678 16 O 3.696092 3.906462 4.350251 3.874194 2.815339 17 O 2.431888 1.705055 2.388951 2.894533 2.751560 18 H 4.580044 3.480630 2.137667 2.799051 4.232203 19 H 4.819873 4.640231 3.493717 2.137662 2.752187 6 7 8 9 10 6 C 0.000000 7 H 4.826125 0.000000 8 H 2.163857 4.659858 0.000000 9 H 3.377551 2.504181 2.493673 0.000000 10 C 4.178378 1.081987 4.482591 2.689219 0.000000 11 C 3.635212 4.075988 5.235171 4.681169 2.994123 12 H 2.152990 5.598046 4.297255 4.884893 4.661618 13 H 1.091448 5.890439 2.537835 4.305809 5.252714 14 H 4.540233 3.804907 5.900962 4.987520 2.772456 15 S 2.713962 4.726515 3.858847 3.585652 4.105347 16 O 3.133558 6.107962 4.307034 4.657782 5.502406 17 O 2.862198 3.637518 3.137668 2.184529 3.304146 18 H 4.883470 1.804492 5.454929 3.770906 1.082503 19 H 4.007278 5.155065 5.867901 5.617106 4.073179 11 12 13 14 15 11 C 0.000000 12 H 2.678486 0.000000 13 H 4.442190 2.450145 0.000000 14 H 1.079634 3.757702 5.406965 0.000000 15 S 3.715561 2.686942 3.409754 4.510062 0.000000 16 O 4.784621 2.983741 3.392559 5.694089 1.432414 17 O 4.077464 3.679429 3.756814 4.655137 1.525353 18 H 2.771976 4.968892 5.930529 2.178342 4.713435 19 H 1.079409 2.503565 4.613259 1.798140 4.113996 16 17 18 19 16 O 0.000000 17 O 2.662018 0.000000 18 H 6.115025 4.154019 0.000000 19 H 4.940267 4.788395 3.800313 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 -0.169506 -1.401019 1.391143 2 6 0 0.556408 -1.514649 0.164331 3 6 0 1.523825 -0.417535 -0.146281 4 6 0 1.070530 0.932247 0.281372 5 6 0 -0.278992 0.948860 0.888069 6 6 0 -0.598559 -0.143005 1.743529 7 1 0 2.956252 -1.646200 -1.153919 8 1 0 -0.498733 -2.298582 1.904146 9 1 0 0.804616 -2.513463 -0.210922 10 6 0 2.650793 -0.659372 -0.832110 11 6 0 1.791847 2.051505 0.104977 12 1 0 -0.657998 1.934477 1.181477 13 1 0 -1.294935 0.017747 2.568440 14 1 0 2.773467 2.067062 -0.344235 15 16 0 -1.343235 0.290158 -0.830071 16 8 0 -2.708701 0.533392 -0.472091 17 8 0 -0.627309 -1.049330 -0.971232 18 1 0 3.358716 0.112200 -1.106580 19 1 0 1.460375 3.029541 0.419134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5758082 0.9678162 0.8783880 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 349.8394677408 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999212 0.035705 -0.012791 0.011712 Ang= 4.55 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) = -0.482135396089E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9999 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 0.008947375 -0.014483126 -0.004293274 2 6 -0.021535004 0.002118766 -0.023355885 3 6 -0.007629716 0.005109473 0.005593914 4 6 -0.007372674 0.000233981 0.005246129 5 6 -0.015556310 0.001084290 -0.009090717 6 6 0.015133176 0.006532399 -0.007481931 7 1 -0.000304462 -0.000679119 -0.000445419 8 1 0.000868322 -0.000689683 0.002756233 9 1 -0.001208171 0.000492365 -0.001856720 10 6 0.003243169 -0.003069204 0.000350351 11 6 0.003689141 0.001647951 -0.001728995 12 1 -0.001678399 0.000647104 -0.001528750 13 1 0.001210178 0.000607091 0.002224808 14 1 0.000204225 -0.000045593 -0.000384348 15 16 -0.005682226 -0.018923756 0.016260357 16 8 0.004375603 -0.002957212 -0.004872974 17 8 0.022753520 0.022329416 0.023433543 18 1 0.000442708 -0.000114496 -0.000292958 19 1 0.000099547 0.000159353 -0.000533365 ------------------------------------------------------------------- Cartesian Forces: Max 0.023433543 RMS 0.008897240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026935609 RMS 0.004365152 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.30D-03 DEPred=-4.99D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 2.4000D+00 1.3929D+00 Trust test= 1.46D+00 RLast= 4.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00824 0.01256 0.01717 0.01892 0.02077 Eigenvalues --- 0.02404 0.02739 0.02836 0.02838 0.02847 Eigenvalues --- 0.02862 0.03087 0.04829 0.05180 0.06272 Eigenvalues --- 0.08135 0.10136 0.12593 0.14104 0.14462 Eigenvalues --- 0.15557 0.15714 0.15999 0.16000 0.16001 Eigenvalues --- 0.16013 0.16175 0.19290 0.21695 0.24398 Eigenvalues --- 0.24891 0.25918 0.28183 0.31550 0.32833 Eigenvalues --- 0.34762 0.34902 0.34977 0.35058 0.35919 Eigenvalues --- 0.35943 0.35961 0.35964 0.41158 0.43383 Eigenvalues --- 0.49220 0.56448 0.57507 0.65893 1.01914 Eigenvalues --- 1.18781 RFO step: Lambda=-1.00561706D-02 EMin= 8.23827181D-03 Quartic linear search produced a step of 1.11867. Iteration 1 RMS(Cart)= 0.11051754 RMS(Int)= 0.01260354 Iteration 2 RMS(Cart)= 0.01493360 RMS(Int)= 0.00418360 Iteration 3 RMS(Cart)= 0.00016573 RMS(Int)= 0.00418200 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00418200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70233 0.01472 0.02166 0.04466 0.06687 2.76920 R2 2.59854 -0.00650 -0.03086 -0.01232 -0.03986 2.55868 R3 2.05032 -0.00027 -0.00022 0.00041 0.00019 2.05051 R4 2.82578 0.00683 0.00863 0.02471 0.03379 2.85957 R5 2.07013 0.00054 0.00604 0.00372 0.00976 2.07989 R6 3.22209 -0.02694 -0.10676 -0.17851 -0.28771 2.93438 R7 2.80946 0.00114 0.00084 0.00700 0.01083 2.82028 R8 2.53456 -0.00456 0.00180 -0.00880 -0.00700 2.52756 R9 2.79626 0.00494 0.00811 0.01458 0.02453 2.82079 R10 2.53825 -0.00503 0.00137 -0.00935 -0.00798 2.53027 R11 2.68986 0.01505 0.01851 0.04190 0.06280 2.75266 R12 2.07110 -0.00025 0.00827 -0.00058 0.00769 2.07880 R13 4.01695 -0.01594 -0.00197 -0.08206 -0.08558 3.93137 R14 2.06254 -0.00024 0.00312 0.00077 0.00389 2.06643 R15 2.04466 -0.00067 0.00019 -0.00206 -0.00187 2.04279 R16 2.04563 -0.00051 0.00187 -0.00106 0.00081 2.04644 R17 2.04021 -0.00037 -0.00199 -0.00142 -0.00340 2.03681 R18 2.03979 -0.00023 -0.00230 -0.00084 -0.00314 2.03665 R19 2.70687 0.00644 -0.00650 0.00550 -0.00100 2.70587 R20 2.88250 0.01785 0.01420 0.02428 0.03222 2.91472 A1 2.03861 -0.00062 -0.00800 -0.01199 -0.02790 2.01071 A2 2.08741 0.00132 0.00364 0.01136 0.01854 2.10594 A3 2.14240 -0.00055 0.00038 0.00484 0.00970 2.15210 A4 2.03568 0.00027 -0.06682 -0.01789 -0.10216 1.93352 A5 2.07298 -0.00013 0.00820 -0.00159 0.00965 2.08263 A6 1.76936 0.00097 0.06793 0.03076 0.10789 1.87725 A7 2.03892 -0.00030 0.02002 -0.00506 0.01789 2.05681 A8 1.68160 0.00053 0.08361 0.03920 0.12994 1.81153 A9 1.74974 -0.00118 -0.07739 -0.02417 -0.10645 1.64329 A10 1.99228 -0.00033 -0.00679 -0.01017 -0.02486 1.96742 A11 2.11476 0.00046 0.01152 0.00590 0.02106 2.13582 A12 2.17364 -0.00011 -0.00300 0.00437 0.00526 2.17890 A13 1.98909 -0.00015 -0.01160 -0.00939 -0.02756 1.96154 A14 2.15920 -0.00013 -0.01046 0.00233 -0.00501 2.15419 A15 2.13443 0.00028 0.02299 0.00693 0.03299 2.16742 A16 2.02924 0.00093 -0.05685 -0.00750 -0.07744 1.95181 A17 2.02111 -0.00014 0.01556 -0.00240 0.01474 2.03585 A18 1.69283 -0.00033 0.05792 0.01957 0.08408 1.77691 A19 2.03902 -0.00018 -0.00442 -0.00129 -0.00344 2.03558 A20 1.70688 -0.00064 0.04580 0.00785 0.06039 1.76727 A21 1.89856 0.00010 -0.03327 -0.00986 -0.04910 1.84945 A22 2.06884 -0.00049 -0.00426 -0.01154 -0.02234 2.04649 A23 2.12646 -0.00083 -0.00615 0.00234 -0.00025 2.12620 A24 2.07658 0.00145 0.00804 0.01188 0.02313 2.09971 A25 2.15766 -0.00027 0.00003 -0.00186 -0.00189 2.15576 A26 2.15391 -0.00003 -0.00178 -0.00050 -0.00234 2.15157 A27 1.97148 0.00031 0.00160 0.00261 0.00416 1.97564 A28 2.15906 0.00000 0.00133 0.00071 0.00202 2.16107 A29 2.15543 -0.00041 -0.00249 -0.00369 -0.00620 2.14924 A30 1.96844 0.00042 0.00098 0.00336 0.00432 1.97277 A31 1.79532 0.00025 -0.02811 -0.01298 -0.04795 1.74737 A32 1.68297 -0.00026 -0.01000 0.00244 -0.01497 1.66800 A33 2.23910 -0.00189 -0.07132 -0.04631 -0.12008 2.11902 A34 2.09886 0.00048 0.00467 0.00565 0.00959 2.10845 D1 0.68413 0.00067 0.14398 0.06012 0.19547 0.87960 D2 -3.00978 0.00027 0.07120 0.01291 0.08172 -2.92806 D3 -1.11576 -0.00058 0.02489 0.00297 0.02658 -1.08918 D4 -2.63616 0.00155 0.11850 0.08582 0.19827 -2.43788 D5 -0.04688 0.00116 0.04572 0.03861 0.08452 0.03764 D6 1.84714 0.00030 -0.00059 0.02868 0.02939 1.87653 D7 -0.01655 -0.00038 -0.00880 -0.00376 -0.01331 -0.02986 D8 2.96227 0.00070 -0.02593 0.01640 -0.00743 2.95484 D9 -2.97333 -0.00150 0.01727 -0.03099 -0.01704 -2.99036 D10 0.00549 -0.00043 0.00015 -0.01083 -0.01116 -0.00567 D11 -0.63405 -0.00104 -0.14920 -0.06909 -0.20969 -0.84374 D12 2.58036 -0.00140 -0.17096 -0.07053 -0.23543 2.34493 D13 3.04892 -0.00071 -0.07532 -0.02405 -0.09594 2.95299 D14 -0.01985 -0.00106 -0.09708 -0.02548 -0.12168 -0.14153 D15 1.21829 0.00044 -0.03640 -0.01670 -0.05181 1.16648 D16 -1.85049 0.00008 -0.05817 -0.01814 -0.07755 -1.92803 D17 0.95833 0.00049 -0.01941 -0.00366 -0.01808 0.94025 D18 -1.11598 -0.00018 0.01733 -0.00364 0.00643 -1.10955 D19 3.09405 0.00026 -0.01200 -0.00339 -0.01489 3.07916 D20 -0.03996 0.00071 0.02839 0.02198 0.05044 0.01049 D21 3.13395 0.00040 0.00361 0.02629 0.02781 -3.12143 D22 3.02599 0.00111 0.05187 0.02352 0.07764 3.10363 D23 -0.08329 0.00080 0.02708 0.02783 0.05501 -0.02828 D24 -0.05753 0.00059 0.01197 0.01466 0.02801 -0.02952 D25 3.10317 0.00029 0.03420 -0.00309 0.03249 3.13566 D26 -3.11845 0.00020 -0.01205 0.01368 0.00024 -3.11820 D27 0.04226 -0.00010 0.01018 -0.00407 0.00472 0.04698 D28 0.68444 -0.00004 0.09982 0.03557 0.12909 0.81353 D29 -3.10468 0.00077 0.02679 0.01880 0.04070 -3.06398 D30 -1.10095 0.00065 0.02635 0.01797 0.04045 -1.06050 D31 -2.48895 0.00026 0.12308 0.03124 0.15111 -2.33784 D32 0.00511 0.00107 0.05006 0.01447 0.06273 0.06785 D33 2.00885 0.00095 0.04962 0.01364 0.06248 2.07133 D34 -0.02329 0.00025 0.00521 0.00809 0.01500 -0.00829 D35 -3.13880 -0.00010 0.01604 -0.01163 0.00612 -3.13268 D36 -3.12996 -0.00008 -0.02045 0.01305 -0.00911 -3.13906 D37 0.03773 -0.00043 -0.00962 -0.00667 -0.01799 0.01973 D38 -0.68254 -0.00008 -0.11814 -0.04704 -0.16017 -0.84271 D39 2.61709 -0.00091 -0.10034 -0.06579 -0.16382 2.45327 D40 3.11333 -0.00092 -0.05061 -0.02964 -0.07865 3.03467 D41 0.12977 -0.00175 -0.03280 -0.04839 -0.08230 0.04747 D42 1.09430 -0.00057 -0.03806 -0.02234 -0.05677 1.03753 D43 -1.88925 -0.00140 -0.02025 -0.04109 -0.06042 -1.94968 D44 -2.93292 -0.00174 -0.11289 -0.06115 -0.17415 -3.10707 D45 1.05150 0.00033 -0.01849 -0.00728 -0.02773 1.02377 D46 1.29378 -0.00248 -0.07349 -0.05937 -0.13181 1.16197 D47 -1.00499 -0.00042 0.02091 -0.00551 0.01462 -0.99038 D48 -0.83289 -0.00201 -0.07916 -0.05807 -0.13726 -0.97015 D49 -3.13166 0.00005 0.01525 -0.00420 0.00917 -3.12249 D50 0.03845 0.00038 0.00174 0.00886 0.01199 0.05044 D51 -1.91609 0.00110 0.08710 0.04456 0.12613 -1.78996 Item Value Threshold Converged? Maximum Force 0.026936 0.000450 NO RMS Force 0.004365 0.000300 NO Maximum Displacement 0.479292 0.001800 NO RMS Displacement 0.116451 0.001200 NO Predicted change in Energy=-1.076128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.187268 0.121396 -0.347553 2 6 0 2.095324 1.097718 -0.390461 3 6 0 1.142630 0.888939 0.766522 4 6 0 0.734343 -0.537563 0.926952 5 6 0 1.373937 -1.429234 -0.084973 6 6 0 2.801682 -1.169293 -0.210621 7 1 0 0.982506 2.931738 1.362842 8 1 0 4.204029 0.417630 -0.583873 9 1 0 2.308835 2.131995 -0.700422 10 6 0 0.687630 1.902403 1.511403 11 6 0 -0.119532 -0.958968 1.868301 12 1 0 1.063552 -2.484574 -0.078954 13 1 0 3.504229 -1.997548 -0.337831 14 1 0 -0.579808 -0.309399 2.594891 15 16 0 0.657558 -0.632223 -1.868118 16 8 0 1.250709 -1.538305 -2.804857 17 8 0 1.232673 0.780998 -1.642150 18 1 0 0.001697 1.770396 2.338934 19 1 0 -0.405111 -1.991609 1.985092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465396 0.000000 3 C 2.451699 1.513217 0.000000 4 C 2.841730 2.502397 1.492429 0.000000 5 C 2.400327 2.645602 2.480418 1.492700 0.000000 6 C 1.353996 2.381307 2.818436 2.442754 1.456644 7 H 3.960360 2.770572 2.134073 3.505372 4.611667 8 H 1.085083 2.224087 3.379033 3.903038 3.416025 9 H 2.222312 1.100633 2.248810 3.500559 3.732983 10 C 3.588299 2.499242 1.337529 2.509422 3.757558 11 C 4.124576 3.773269 2.494340 1.338964 2.503374 12 H 3.372446 3.740910 3.478745 2.216095 1.100053 13 H 2.142541 3.401243 3.889544 3.376907 2.219248 14 H 4.799419 4.248369 2.783117 2.135667 3.500404 15 S 3.046226 2.691345 3.080674 2.797726 2.080392 16 O 3.541640 3.673050 4.319484 3.898014 2.724857 17 O 2.435467 1.552805 2.412770 2.930396 2.707376 18 H 4.481548 3.505050 2.133349 2.803059 4.242170 19 H 4.776108 4.630267 3.489695 2.128912 2.786835 6 7 8 9 10 6 C 0.000000 7 H 4.754329 0.000000 8 H 2.150399 4.526440 0.000000 9 H 3.373619 2.579884 2.558201 0.000000 10 C 4.107298 1.080996 4.354285 2.751943 0.000000 11 C 3.591608 4.075239 5.157651 4.695675 2.994383 12 H 2.183666 5.605513 4.305848 4.821790 4.681465 13 H 1.093508 5.792171 2.526527 4.314344 5.153883 14 H 4.477141 3.803123 5.789491 5.016349 2.769913 15 S 2.762791 4.821464 3.915218 3.425074 4.224499 16 O 3.044955 6.117429 4.180975 4.361122 5.548480 17 O 2.883523 3.703815 3.175050 1.967274 3.391094 18 H 4.793946 1.806504 5.294561 3.832927 1.082931 19 H 3.972516 5.152865 5.800705 5.619751 4.072075 11 12 13 14 15 11 C 0.000000 12 H 2.742073 0.000000 13 H 4.367759 2.502222 0.000000 14 H 1.077834 3.818568 5.303778 0.000000 15 S 3.830334 2.607133 3.508480 4.642601 0.000000 16 O 4.904243 2.891539 3.372755 5.832519 1.431884 17 O 4.144781 3.624382 3.818578 4.735670 1.542405 18 H 2.772295 5.007842 5.799155 2.174674 4.888969 19 H 1.077749 2.580750 4.547411 1.797833 4.221898 16 17 18 19 16 O 0.000000 17 O 2.594491 0.000000 18 H 6.242285 4.282901 0.000000 19 H 5.088303 4.850420 3.800444 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 -0.156174 -1.207733 1.496490 2 6 0 0.395374 -1.456397 0.161819 3 6 0 1.505660 -0.477097 -0.151328 4 6 0 1.128069 0.936265 0.143928 5 6 0 -0.254777 1.052277 0.693865 6 6 0 -0.502420 0.077024 1.747130 7 1 0 2.911803 -1.890137 -0.913134 8 1 0 -0.417848 -2.033647 2.149787 9 1 0 0.510016 -2.493128 -0.189516 10 6 0 2.668714 -0.860986 -0.688839 11 6 0 1.940694 1.977807 -0.074371 12 1 0 -0.633460 2.070671 0.865882 13 1 0 -1.078561 0.356496 2.633537 14 1 0 2.937650 1.887450 -0.473921 15 16 0 -1.397565 0.271568 -0.859377 16 8 0 -2.711240 0.444011 -0.316408 17 8 0 -0.708313 -1.108194 -0.873475 18 1 0 3.470786 -0.172323 -0.923709 19 1 0 1.666245 2.996026 0.148006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6363264 0.9562647 0.8668604 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 350.6012622361 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998631 0.047985 -0.011080 0.017625 Ang= 6.00 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) = -0.158411713132E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9995 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 0.007935610 -0.004928299 -0.009627458 2 6 -0.015314170 0.007822973 -0.017631892 3 6 -0.007840993 0.002875719 0.000624698 4 6 -0.002148524 0.002411251 -0.001944048 5 6 -0.016255715 0.004207452 -0.011909253 6 6 0.007900589 -0.003408002 -0.009114628 7 1 -0.000250965 -0.000102211 -0.000201683 8 1 -0.001147754 0.001795180 0.003787197 9 1 0.005779950 0.004169223 0.007980511 10 6 0.003550419 -0.002641415 -0.000980087 11 6 0.002696955 -0.001218744 -0.003382165 12 1 0.000705282 0.003120794 0.001638352 13 1 -0.002955745 0.000188576 0.003956416 14 1 -0.000234088 0.000501245 0.000354320 15 16 -0.008581540 -0.038294637 0.028803188 16 8 0.005728113 -0.009640258 -0.013960807 17 8 0.020619588 0.033883872 0.022131614 18 1 0.000281872 0.000217456 -0.000542387 19 1 -0.000468885 -0.000960173 0.000018110 ------------------------------------------------------------------- Cartesian Forces: Max 0.038294637 RMS 0.010611847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036953897 RMS 0.005640106 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.10D-02 DEPred=-1.08D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 2.4000D+00 2.4065D+00 Trust test= 1.02D+00 RLast= 8.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01040 0.01314 0.01755 0.01943 0.02089 Eigenvalues --- 0.02447 0.02834 0.02836 0.02838 0.02860 Eigenvalues --- 0.02921 0.03586 0.05295 0.05744 0.06523 Eigenvalues --- 0.08288 0.09577 0.12266 0.13189 0.13700 Eigenvalues --- 0.15319 0.15475 0.15737 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.18476 0.20967 0.21377 Eigenvalues --- 0.24957 0.25914 0.26540 0.31209 0.32557 Eigenvalues --- 0.34814 0.34920 0.34974 0.35073 0.35917 Eigenvalues --- 0.35942 0.35961 0.35970 0.40572 0.43515 Eigenvalues --- 0.48493 0.54496 0.56472 0.65906 1.05269 Eigenvalues --- 1.19598 RFO step: Lambda=-8.00997180D-03 EMin= 1.04031096D-02 Quartic linear search produced a step of 0.08850. Iteration 1 RMS(Cart)= 0.03538951 RMS(Int)= 0.00097547 Iteration 2 RMS(Cart)= 0.00129991 RMS(Int)= 0.00039080 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00039080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76920 0.00921 0.00592 0.03571 0.04191 2.81111 R2 2.55868 0.00591 -0.00353 -0.01368 -0.01683 2.54185 R3 2.05051 -0.00141 0.00002 -0.00461 -0.00459 2.04591 R4 2.85957 0.00191 0.00299 0.02041 0.02340 2.88296 R5 2.07989 0.00279 0.00086 0.01243 0.01330 2.09319 R6 2.93438 -0.01829 -0.02546 -0.10785 -0.13356 2.80082 R7 2.82028 0.00263 0.00096 0.00083 0.00189 2.82217 R8 2.52756 -0.00409 -0.00062 -0.00635 -0.00697 2.52059 R9 2.82079 -0.00096 0.00217 0.01356 0.01580 2.83659 R10 2.53027 -0.00286 -0.00071 -0.00547 -0.00618 2.52410 R11 2.75266 0.00771 0.00556 0.03112 0.03672 2.78938 R12 2.07880 -0.00318 0.00068 -0.00134 -0.00066 2.07814 R13 3.93137 -0.02547 -0.00757 -0.09249 -0.10012 3.83125 R14 2.06643 -0.00250 0.00034 -0.00539 -0.00505 2.06138 R15 2.04279 -0.00014 -0.00017 -0.00106 -0.00123 2.04156 R16 2.04644 -0.00062 0.00007 -0.00127 -0.00120 2.04524 R17 2.03681 0.00064 -0.00030 0.00028 -0.00002 2.03679 R18 2.03665 0.00105 -0.00028 0.00112 0.00084 2.03749 R19 2.70587 0.01761 -0.00009 0.01180 0.01171 2.71758 R20 2.91472 0.03695 0.00285 0.03394 0.03629 2.95101 A1 2.01071 -0.00018 -0.00247 -0.00081 -0.00383 2.00688 A2 2.10594 -0.00138 0.00164 0.00271 0.00388 2.10982 A3 2.15210 0.00229 0.00086 0.00726 0.00770 2.15979 A4 1.93352 0.00145 -0.00904 -0.01214 -0.02293 1.91059 A5 2.08263 -0.00092 0.00085 -0.01673 -0.01700 2.06564 A6 1.87725 -0.00243 0.00955 0.00395 0.01434 1.89158 A7 2.05681 -0.00101 0.00158 -0.01488 -0.01448 2.04233 A8 1.81153 -0.00355 0.01150 0.01005 0.02208 1.83361 A9 1.64329 0.00630 -0.00942 0.05043 0.04095 1.68424 A10 1.96742 0.00073 -0.00220 -0.00477 -0.00772 1.95969 A11 2.13582 -0.00215 0.00186 0.00346 0.00548 2.14130 A12 2.17890 0.00151 0.00047 0.00253 0.00315 2.18205 A13 1.96154 0.00355 -0.00244 -0.00039 -0.00347 1.95807 A14 2.15419 0.00156 -0.00044 0.00093 0.00067 2.15486 A15 2.16742 -0.00509 0.00292 -0.00036 0.00276 2.17017 A16 1.95181 0.00073 -0.00685 -0.00032 -0.00826 1.94355 A17 2.03585 0.00014 0.00130 -0.00279 -0.00145 2.03439 A18 1.77691 -0.00018 0.00744 0.00772 0.01574 1.79265 A19 2.03558 -0.00002 -0.00030 -0.00402 -0.00407 2.03150 A20 1.76727 0.00035 0.00534 -0.00274 0.00307 1.77034 A21 1.84945 -0.00124 -0.00435 0.00479 -0.00003 1.84942 A22 2.04649 0.00054 -0.00198 -0.00531 -0.00793 2.03856 A23 2.12620 0.00278 -0.00002 0.00919 0.00903 2.13523 A24 2.09971 -0.00280 0.00205 0.00262 0.00449 2.10420 A25 2.15576 -0.00013 -0.00017 -0.00121 -0.00138 2.15439 A26 2.15157 0.00020 -0.00021 0.00049 0.00028 2.15185 A27 1.97564 -0.00006 0.00037 0.00066 0.00103 1.97667 A28 2.16107 -0.00022 0.00018 -0.00085 -0.00068 2.16040 A29 2.14924 0.00016 -0.00055 -0.00053 -0.00108 2.14815 A30 1.97277 0.00006 0.00038 0.00135 0.00173 1.97449 A31 1.74737 0.00473 -0.00424 0.01574 0.01122 1.75859 A32 1.66800 -0.00067 -0.00132 0.00287 0.00110 1.66910 A33 2.11902 0.00070 -0.01063 -0.02614 -0.03700 2.08202 A34 2.10845 -0.00172 0.00085 0.00608 0.00668 2.11513 D1 0.87960 -0.00483 0.01730 0.01568 0.03212 0.91172 D2 -2.92806 -0.00581 0.00723 -0.04957 -0.04216 -2.97023 D3 -1.08918 -0.00005 0.00235 0.00775 0.01003 -1.07914 D4 -2.43788 -0.00019 0.01755 0.07161 0.08844 -2.34945 D5 0.03764 -0.00117 0.00748 0.00636 0.01415 0.05179 D6 1.87653 0.00460 0.00260 0.06368 0.06635 1.94287 D7 -0.02986 0.00101 -0.00118 0.00126 0.00002 -0.02985 D8 2.95484 0.00455 -0.00066 0.04844 0.04804 3.00288 D9 -2.99036 -0.00335 -0.00151 -0.05578 -0.05763 -3.04800 D10 -0.00567 0.00019 -0.00099 -0.00859 -0.00961 -0.01528 D11 -0.84374 0.00336 -0.01856 -0.02877 -0.04656 -0.89030 D12 2.34493 0.00137 -0.02083 -0.05610 -0.07628 2.26865 D13 2.95299 0.00430 -0.00849 0.03620 0.02761 2.98060 D14 -0.14153 0.00232 -0.01077 0.00888 -0.00211 -0.14364 D15 1.16648 -0.00070 -0.00458 -0.02427 -0.02880 1.13769 D16 -1.92803 -0.00269 -0.00686 -0.05160 -0.05851 -1.98654 D17 0.94025 -0.00094 -0.00160 -0.01915 -0.02037 0.91988 D18 -1.10955 0.00020 0.00057 -0.01195 -0.01160 -1.12115 D19 3.07916 0.00002 -0.00132 -0.01495 -0.01626 3.06290 D20 0.01049 -0.00003 0.00446 0.02469 0.02918 0.03967 D21 -3.12143 -0.00161 0.00246 0.00376 0.00612 -3.11531 D22 3.10363 0.00190 0.00687 0.05284 0.05979 -3.11977 D23 -0.02828 0.00032 0.00487 0.03190 0.03672 0.00844 D24 -0.02952 0.00136 0.00248 0.01764 0.02027 -0.00925 D25 3.13566 0.00097 0.00288 0.02074 0.02378 -3.12374 D26 -3.11820 -0.00084 0.00002 -0.01289 -0.01302 -3.13122 D27 0.04698 -0.00122 0.00042 -0.00978 -0.00952 0.03747 D28 0.81353 -0.00303 0.01142 -0.00423 0.00673 0.82025 D29 -3.06398 -0.00204 0.00360 -0.01428 -0.01102 -3.07500 D30 -1.06050 -0.00359 0.00358 -0.00476 -0.00145 -1.06194 D31 -2.33784 -0.00139 0.01337 0.01691 0.03002 -2.30782 D32 0.06785 -0.00040 0.00555 0.00685 0.01226 0.08011 D33 2.07133 -0.00194 0.00553 0.01637 0.02184 2.09317 D34 -0.00829 0.00094 0.00133 0.00850 0.00997 0.00168 D35 -3.13268 0.00073 0.00054 0.01172 0.01241 -3.12027 D36 -3.13906 -0.00088 -0.00081 -0.01491 -0.01586 3.12827 D37 0.01973 -0.00109 -0.00159 -0.01168 -0.01342 0.00632 D38 -0.84271 0.00385 -0.01417 -0.00945 -0.02331 -0.86602 D39 2.45327 -0.00015 -0.01450 -0.05652 -0.07088 2.38239 D40 3.03467 0.00279 -0.00696 0.00004 -0.00679 3.02789 D41 0.04747 -0.00122 -0.00728 -0.04702 -0.05436 -0.00689 D42 1.03753 0.00406 -0.00502 -0.00218 -0.00688 1.03064 D43 -1.94968 0.00006 -0.00535 -0.04924 -0.05446 -2.00413 D44 -3.10707 0.00009 -0.01541 -0.03675 -0.05219 3.12392 D45 1.02377 -0.00156 -0.00245 -0.01398 -0.01651 1.00726 D46 1.16197 -0.00075 -0.01166 -0.03797 -0.04946 1.11250 D47 -0.99038 -0.00240 0.00129 -0.01520 -0.01379 -1.00416 D48 -0.97015 -0.00037 -0.01215 -0.03419 -0.04631 -1.01646 D49 -3.12249 -0.00202 0.00081 -0.01142 -0.01063 -3.13312 D50 0.05044 0.00171 0.00106 0.02047 0.02190 0.07234 D51 -1.78996 -0.00372 0.01116 0.00670 0.01767 -1.77229 Item Value Threshold Converged? Maximum Force 0.036954 0.000450 NO RMS Force 0.005640 0.000300 NO Maximum Displacement 0.142586 0.001800 NO RMS Displacement 0.035470 0.001200 NO Predicted change in Energy=-4.721917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168598 0.122224 -0.370009 2 6 0 2.046717 1.096254 -0.444350 3 6 0 1.117363 0.893415 0.748380 4 6 0 0.705040 -0.532972 0.908824 5 6 0 1.349331 -1.427361 -0.110069 6 6 0 2.797183 -1.161791 -0.219587 7 1 0 1.025380 2.923626 1.384089 8 1 0 4.189823 0.436409 -0.544713 9 1 0 2.275506 2.141178 -0.731962 10 6 0 0.717841 1.898213 1.529338 11 6 0 -0.128782 -0.955783 1.862790 12 1 0 1.045592 -2.484230 -0.098879 13 1 0 3.509388 -1.985959 -0.278208 14 1 0 -0.577242 -0.307044 2.597449 15 16 0 0.668095 -0.669928 -1.862953 16 8 0 1.326162 -1.536147 -2.803533 17 8 0 1.223729 0.771317 -1.633389 18 1 0 0.071840 1.763266 2.387148 19 1 0 -0.407412 -1.990188 1.984760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487574 0.000000 3 C 2.460303 1.525598 0.000000 4 C 2.851984 2.507101 1.493429 0.000000 5 C 2.403854 2.639455 2.485305 1.501061 0.000000 6 C 1.345091 2.390080 2.825354 2.458818 1.476075 7 H 3.939301 2.779498 2.129400 3.503792 4.611782 8 H 1.082651 2.244631 3.364662 3.898227 3.425047 9 H 2.237141 1.107670 2.256019 3.508507 3.738853 10 C 3.573214 2.510876 1.333841 2.509155 3.761100 11 C 4.125555 3.777108 2.492854 1.335695 2.509855 12 H 3.372576 3.733827 3.483027 2.222352 1.099706 13 H 2.137523 3.415706 3.881554 3.374105 2.237443 14 H 4.798061 4.255226 2.780619 2.132310 3.506771 15 S 3.018096 2.651873 3.076514 2.775405 2.027410 16 O 3.473731 3.607559 4.308417 3.895350 2.695760 17 O 2.408312 1.482129 2.387267 2.903972 2.677772 18 H 4.459242 3.516025 2.129629 2.803408 4.248314 19 H 4.774418 4.631355 3.488372 2.125716 2.791277 6 7 8 9 10 6 C 0.000000 7 H 4.733043 0.000000 8 H 2.144620 4.463207 0.000000 9 H 3.382939 2.579285 2.570196 0.000000 10 C 4.092191 1.080347 4.300373 2.756598 0.000000 11 C 3.597222 4.075667 5.136596 4.701543 2.995539 12 H 2.198065 5.607540 4.314521 4.827823 4.686610 13 H 1.090837 5.747830 2.530195 4.331469 5.113389 14 H 4.478061 3.804979 5.757674 5.021647 2.771508 15 S 2.734154 4.856394 3.919733 3.430047 4.255051 16 O 2.996802 6.125049 4.146541 4.326128 5.562253 17 O 2.865572 3.711731 3.177277 1.948159 3.395388 18 H 4.772685 1.806045 5.226293 3.837683 1.082296 19 H 3.976785 5.153568 5.781105 5.625550 4.073483 11 12 13 14 15 11 C 0.000000 12 H 2.750172 0.000000 13 H 4.345275 2.520064 0.000000 14 H 1.077824 3.826737 5.271499 0.000000 15 S 3.820718 2.558545 3.509459 4.645185 0.000000 16 O 4.922220 2.879711 3.368393 5.856983 1.438082 17 O 4.127399 3.603476 3.829272 4.722960 1.561606 18 H 2.776406 5.016946 5.742608 2.179843 4.933489 19 H 1.078195 2.587827 4.523535 1.799223 4.207695 16 17 18 19 16 O 0.000000 17 O 2.589232 0.000000 18 H 6.277151 4.298317 0.000000 19 H 5.112649 4.835031 3.805262 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 -0.182633 -1.205179 1.473112 2 6 0 0.359592 -1.449118 0.109527 3 6 0 1.504634 -0.478654 -0.163466 4 6 0 1.126466 0.937788 0.121163 5 6 0 -0.270346 1.054643 0.658233 6 6 0 -0.517673 0.071681 1.731273 7 1 0 2.934747 -1.908535 -0.830217 8 1 0 -0.390942 -2.029047 2.143919 9 1 0 0.498319 -2.496960 -0.221706 10 6 0 2.691530 -0.876273 -0.624238 11 6 0 1.949830 1.972285 -0.068489 12 1 0 -0.646788 2.073201 0.831974 13 1 0 -1.042048 0.364705 2.641818 14 1 0 2.955694 1.876706 -0.443731 15 16 0 -1.392982 0.294861 -0.849352 16 8 0 -2.710761 0.403612 -0.283922 17 8 0 -0.687011 -1.097734 -0.879339 18 1 0 3.515576 -0.198607 -0.806123 19 1 0 1.676921 2.990682 0.157102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630476 0.9616630 0.8657792 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 351.1975703786 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000965 0.002484 0.000587 Ang= -0.31 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) = -0.224358848393E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9994 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 0.004352890 0.003203273 -0.006040424 2 6 -0.003792687 0.007837812 -0.003112013 3 6 -0.002496566 -0.000959763 -0.002090677 4 6 0.003931068 0.002310543 -0.005127824 5 6 -0.011560521 0.007150272 -0.012520391 6 6 0.000320389 -0.007641919 -0.003769712 7 1 -0.000276692 0.000439520 -0.000107938 8 1 -0.001294632 0.002669514 0.002093865 9 1 0.005492492 0.001992039 0.008467689 10 6 0.002726628 -0.000518288 0.000024776 11 6 0.000908815 -0.002928734 -0.001838804 12 1 0.001549585 0.002354759 0.003063962 13 1 -0.003700124 -0.000710571 0.002705534 14 1 -0.000683800 0.000581840 0.000400499 15 16 -0.009954293 -0.040799988 0.024233842 16 8 0.005034572 -0.007478473 -0.012379765 17 8 0.010543307 0.032986065 0.006292457 18 1 -0.000377117 0.000429713 -0.000475867 19 1 -0.000723314 -0.000917615 0.000180789 ------------------------------------------------------------------- Cartesian Forces: Max 0.040799988 RMS 0.009012651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037450221 RMS 0.005091724 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.59D-03 DEPred=-4.72D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 4.0363D+00 9.6770D-01 Trust test= 1.40D+00 RLast= 3.23D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01123 0.01443 0.01763 0.01977 0.02079 Eigenvalues --- 0.02476 0.02833 0.02836 0.02839 0.02869 Eigenvalues --- 0.02919 0.03745 0.04274 0.05414 0.06424 Eigenvalues --- 0.08265 0.09205 0.11782 0.12473 0.13560 Eigenvalues --- 0.13923 0.15757 0.15991 0.16000 0.16001 Eigenvalues --- 0.16015 0.16235 0.16876 0.20222 0.21002 Eigenvalues --- 0.25012 0.25301 0.29556 0.30953 0.32396 Eigenvalues --- 0.34722 0.34923 0.34957 0.34982 0.35917 Eigenvalues --- 0.35948 0.35956 0.35964 0.38872 0.43361 Eigenvalues --- 0.48212 0.53649 0.56475 0.65930 0.86197 Eigenvalues --- 1.16658 RFO step: Lambda=-9.45259077D-03 EMin= 1.12251631D-02 Quartic linear search produced a step of 0.74822. Iteration 1 RMS(Cart)= 0.03905770 RMS(Int)= 0.00170994 Iteration 2 RMS(Cart)= 0.00158118 RMS(Int)= 0.00065011 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00065010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81111 0.00216 0.03136 0.01180 0.04399 2.85509 R2 2.54185 0.01055 -0.01259 0.01279 0.00051 2.54237 R3 2.04591 -0.00078 -0.00344 -0.00489 -0.00833 2.03758 R4 2.88296 -0.00202 0.01751 0.00166 0.01913 2.90209 R5 2.09319 0.00081 0.00995 0.00421 0.01416 2.10735 R6 2.80082 -0.00106 -0.09993 0.04191 -0.05795 2.74287 R7 2.82217 0.00223 0.00141 -0.00771 -0.00649 2.81568 R8 2.52059 -0.00068 -0.00521 -0.00252 -0.00774 2.51286 R9 2.83659 -0.00444 0.01182 -0.00708 0.00463 2.84123 R10 2.52410 0.00045 -0.00462 -0.00109 -0.00571 2.51838 R11 2.78938 0.00056 0.02747 0.00615 0.03307 2.82245 R12 2.07814 -0.00266 -0.00049 -0.00647 -0.00696 2.07118 R13 3.83125 -0.02041 -0.07491 -0.09980 -0.17481 3.65644 R14 2.06138 -0.00202 -0.00378 -0.00927 -0.01305 2.04833 R15 2.04156 0.00035 -0.00092 0.00056 -0.00036 2.04120 R16 2.04524 -0.00021 -0.00090 -0.00153 -0.00242 2.04282 R17 2.03679 0.00091 -0.00001 0.00310 0.00309 2.03988 R18 2.03749 0.00109 0.00063 0.00355 0.00418 2.04167 R19 2.71758 0.01491 0.00876 0.02024 0.02901 2.74659 R20 2.95101 0.03745 0.02715 0.05166 0.07867 3.02968 A1 2.00688 -0.00013 -0.00287 0.00924 0.00645 2.01332 A2 2.10982 -0.00250 0.00290 -0.01684 -0.01601 2.09381 A3 2.15979 0.00306 0.00576 0.01178 0.01550 2.17530 A4 1.91059 -0.00013 -0.01716 0.02994 0.01154 1.92213 A5 2.06564 -0.00079 -0.01272 -0.02608 -0.04152 2.02412 A6 1.89158 -0.00118 0.01073 -0.03843 -0.02705 1.86453 A7 2.04233 -0.00032 -0.01084 -0.02676 -0.03971 2.00262 A8 1.83361 -0.00318 0.01652 -0.04912 -0.03274 1.80087 A9 1.68424 0.00577 0.03064 0.11092 0.14256 1.82680 A10 1.95969 0.00115 -0.00578 0.00650 0.00033 1.96002 A11 2.14130 -0.00279 0.00410 -0.01082 -0.00676 2.13454 A12 2.18205 0.00166 0.00236 0.00426 0.00657 2.18862 A13 1.95807 0.00431 -0.00260 0.01885 0.01586 1.97392 A14 2.15486 0.00184 0.00051 0.00888 0.00945 2.16431 A15 2.17017 -0.00616 0.00206 -0.02769 -0.02557 2.14461 A16 1.94355 -0.00158 -0.00618 0.02667 0.02000 1.96355 A17 2.03439 0.00054 -0.00109 -0.01631 -0.01745 2.01694 A18 1.79265 0.00124 0.01178 -0.02119 -0.00887 1.78378 A19 2.03150 0.00000 -0.00305 -0.00880 -0.01146 2.02004 A20 1.77034 0.00267 0.00229 -0.01342 -0.01126 1.75908 A21 1.84942 -0.00239 -0.00002 0.03193 0.03183 1.88125 A22 2.03856 0.00113 -0.00594 0.00551 -0.00126 2.03730 A23 2.13523 0.00344 0.00676 0.01903 0.02481 2.16004 A24 2.10420 -0.00427 0.00336 -0.02134 -0.01903 2.08517 A25 2.15439 0.00004 -0.00103 0.00009 -0.00103 2.15335 A26 2.15185 0.00032 0.00021 0.00328 0.00339 2.15525 A27 1.97667 -0.00034 0.00077 -0.00275 -0.00208 1.97459 A28 2.16040 -0.00018 -0.00051 -0.00194 -0.00249 2.15790 A29 2.14815 0.00043 -0.00081 0.00388 0.00302 2.15118 A30 1.97449 -0.00024 0.00129 -0.00164 -0.00039 1.97410 A31 1.75859 0.00479 0.00840 0.05292 0.06196 1.82055 A32 1.66910 0.00007 0.00082 0.01566 0.01607 1.68517 A33 2.08202 0.00054 -0.02768 0.01617 -0.01317 2.06885 A34 2.11513 -0.00523 0.00500 -0.00840 -0.00340 2.11173 D1 0.91172 -0.00421 0.02404 -0.05488 -0.03104 0.88069 D2 -2.97023 -0.00577 -0.03155 -0.09102 -0.12133 -3.09155 D3 -1.07914 0.00025 0.00751 0.00813 0.01580 -1.06334 D4 -2.34945 -0.00020 0.06617 -0.01677 0.04855 -2.30090 D5 0.05179 -0.00176 0.01059 -0.05290 -0.04174 0.01004 D6 1.94287 0.00426 0.04964 0.04625 0.09538 2.03826 D7 -0.02985 0.00145 0.00001 0.00944 0.00949 -0.02035 D8 3.00288 0.00438 0.03595 0.04150 0.07870 3.08158 D9 -3.04800 -0.00226 -0.04312 -0.02769 -0.07183 -3.11983 D10 -0.01528 0.00068 -0.00719 0.00437 -0.00262 -0.01790 D11 -0.89030 0.00263 -0.03484 0.04505 0.01041 -0.87990 D12 2.26865 0.00097 -0.05707 0.04871 -0.00799 2.26066 D13 2.98060 0.00439 0.02066 0.08078 0.10072 3.08131 D14 -0.14364 0.00273 -0.00158 0.08443 0.08232 -0.06132 D15 1.13769 -0.00048 -0.02155 -0.01125 -0.03247 1.10521 D16 -1.98654 -0.00213 -0.04378 -0.00760 -0.05087 -2.03741 D17 0.91988 -0.00137 -0.01524 -0.01748 -0.03192 0.88796 D18 -1.12115 0.00096 -0.00868 -0.00893 -0.01744 -1.13858 D19 3.06290 0.00004 -0.01216 -0.00790 -0.01922 3.04368 D20 0.03967 -0.00035 0.02183 0.00367 0.02584 0.06550 D21 -3.11531 -0.00182 0.00458 0.00711 0.01178 -3.10353 D22 -3.11977 0.00130 0.04473 -0.00026 0.04475 -3.07502 D23 0.00844 -0.00017 0.02748 0.00318 0.03069 0.03914 D24 -0.00925 0.00123 0.01517 0.00567 0.02085 0.01160 D25 -3.12374 0.00038 0.01779 -0.02433 -0.00653 -3.13028 D26 -3.13122 -0.00063 -0.00974 0.00981 0.00006 -3.13117 D27 0.03747 -0.00148 -0.00712 -0.02020 -0.02733 0.01014 D28 0.82025 -0.00191 0.00504 -0.04580 -0.04080 0.77945 D29 -3.07500 -0.00313 -0.00825 -0.04704 -0.05523 -3.13023 D30 -1.06194 -0.00496 -0.00108 -0.03002 -0.03083 -1.09277 D31 -2.30782 -0.00050 0.02246 -0.04961 -0.02723 -2.33505 D32 0.08011 -0.00172 0.00918 -0.05084 -0.04166 0.03845 D33 2.09317 -0.00355 0.01634 -0.03383 -0.01726 2.07591 D34 0.00168 0.00110 0.00746 0.00846 0.01591 0.01758 D35 -3.12027 0.00050 0.00929 -0.01123 -0.00195 -3.12222 D36 3.12827 -0.00046 -0.01186 0.01271 0.00086 3.12912 D37 0.00632 -0.00106 -0.01004 -0.00697 -0.01700 -0.01069 D38 -0.86602 0.00274 -0.01744 0.04603 0.02826 -0.83776 D39 2.38239 -0.00065 -0.05304 0.01193 -0.04068 2.34171 D40 3.02789 0.00370 -0.00508 0.05081 0.04548 3.07337 D41 -0.00689 0.00032 -0.04067 0.01671 -0.02346 -0.03035 D42 1.03064 0.00487 -0.00515 0.02488 0.01954 1.05019 D43 -2.00413 0.00149 -0.04075 -0.00921 -0.04940 -2.05353 D44 3.12392 -0.00037 -0.03905 0.02961 -0.00895 3.11498 D45 1.00726 -0.00207 -0.01236 -0.00390 -0.01645 0.99081 D46 1.11250 0.00000 -0.03701 0.01251 -0.02374 1.08877 D47 -1.00416 -0.00169 -0.01032 -0.02101 -0.03124 -1.03540 D48 -1.01646 -0.00024 -0.03465 0.01527 -0.01879 -1.03524 D49 -3.13312 -0.00194 -0.00795 -0.01824 -0.02629 3.12377 D50 0.07234 0.00151 0.01639 0.01675 0.03410 0.10644 D51 -1.77229 -0.00432 0.01322 -0.05923 -0.04501 -1.81730 Item Value Threshold Converged? Maximum Force 0.037450 0.000450 NO RMS Force 0.005092 0.000300 NO Maximum Displacement 0.155423 0.001800 NO RMS Displacement 0.038740 0.001200 NO Predicted change in Energy=-7.516475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.171622 0.126183 -0.427120 2 6 0 2.034470 1.120269 -0.463840 3 6 0 1.105772 0.905655 0.740275 4 6 0 0.693421 -0.518342 0.889557 5 6 0 1.347505 -1.429839 -0.111391 6 6 0 2.808501 -1.158712 -0.262236 7 1 0 1.046205 2.926831 1.393487 8 1 0 4.186272 0.463156 -0.566915 9 1 0 2.319870 2.182148 -0.649716 10 6 0 0.734425 1.902773 1.537825 11 6 0 -0.142521 -0.957573 1.829923 12 1 0 1.063843 -2.486432 -0.044962 13 1 0 3.506723 -1.987767 -0.270072 14 1 0 -0.610124 -0.316013 2.561345 15 16 0 0.676233 -0.742047 -1.790732 16 8 0 1.313101 -1.572470 -2.799325 17 8 0 1.198570 0.760991 -1.594742 18 1 0 0.090144 1.771872 2.395936 19 1 0 -0.419882 -1.996182 1.937828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510850 0.000000 3 C 2.497624 1.535719 0.000000 4 C 2.879328 2.512994 1.489995 0.000000 5 C 2.418325 2.664431 2.497659 1.503512 0.000000 6 C 1.345363 2.415269 2.857608 2.492040 1.493577 7 H 3.959247 2.773085 2.124945 3.499660 4.619093 8 H 1.078243 2.252260 3.375505 3.909559 3.442314 9 H 2.236519 1.115163 2.244002 3.508182 3.779119 10 C 3.599612 2.511790 1.329747 2.506737 3.768565 11 C 4.153591 3.783923 2.493429 1.332672 2.492371 12 H 3.378540 3.758439 3.482040 2.209958 1.096022 13 H 2.146100 3.444556 3.893233 3.379144 2.235774 14 H 4.840254 4.267145 2.784433 2.129564 3.495202 15 S 2.973252 2.659637 3.050478 2.689662 1.934904 16 O 3.459318 3.636716 4.325836 3.886262 2.691936 17 O 2.378919 1.451464 2.341333 2.839649 2.649953 18 H 4.491486 3.518993 2.126746 2.806814 4.256595 19 H 4.795447 4.637254 3.490331 2.126577 2.764724 6 7 8 9 10 6 C 0.000000 7 H 4.747502 0.000000 8 H 2.149777 4.446672 0.000000 9 H 3.398566 2.520210 2.538749 0.000000 10 C 4.112748 1.080156 4.291582 2.716067 0.000000 11 C 3.622998 4.085602 5.147985 4.697854 3.005984 12 H 2.203151 5.601149 4.326900 4.872265 4.677483 13 H 1.083932 5.742374 2.560650 4.352119 5.107879 14 H 4.513285 3.824050 5.779146 5.013640 2.788982 15 S 2.656403 4.872042 3.907764 3.543215 4.251793 16 O 2.973926 6.155861 4.169238 4.442022 5.587759 17 O 2.837730 3.693723 3.173563 2.042076 3.366314 18 H 4.800382 1.803577 5.222020 3.796842 1.081013 19 H 3.995509 5.165441 5.791263 5.626728 4.085863 11 12 13 14 15 11 C 0.000000 12 H 2.703316 0.000000 13 H 4.334543 2.503398 0.000000 14 H 1.079458 3.782290 5.268787 0.000000 15 S 3.718327 2.498166 3.446143 4.558156 0.000000 16 O 4.891510 2.912725 3.373658 5.832174 1.453432 17 O 4.059596 3.600794 3.825963 4.658794 1.603237 18 H 2.797208 5.003921 5.737204 2.208393 4.918483 19 H 1.080407 2.524528 4.504789 1.802202 4.083685 16 17 18 19 16 O 0.000000 17 O 2.628532 0.000000 18 H 6.298491 4.263332 0.000000 19 H 5.061954 4.764498 3.829911 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 -0.225843 -1.302479 1.393312 2 6 0 0.397846 -1.471928 0.027674 3 6 0 1.522502 -0.445191 -0.170808 4 6 0 1.085949 0.941670 0.154956 5 6 0 -0.318964 1.008312 0.686299 6 6 0 -0.595012 -0.047197 1.706334 7 1 0 3.015596 -1.809288 -0.822959 8 1 0 -0.381113 -2.162445 2.024943 9 1 0 0.662276 -2.515740 -0.262363 10 6 0 2.736743 -0.792837 -0.586727 11 6 0 1.861950 2.017265 0.024830 12 1 0 -0.685687 2.012253 0.928954 13 1 0 -1.103129 0.219684 2.625845 14 1 0 2.875624 1.982139 -0.344575 15 16 0 -1.353538 0.346466 -0.808849 16 8 0 -2.725427 0.356644 -0.328975 17 8 0 -0.599744 -1.062072 -0.943707 18 1 0 3.544967 -0.088038 -0.723188 19 1 0 1.538426 3.015716 0.281166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6728977 0.9759758 0.8672021 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 351.5154938307 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 -0.024965 0.010464 -0.011485 Ang= -3.37 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) = -0.296401957210E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9991 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 -0.004490590 0.004166529 0.002826897 2 6 0.004235844 -0.003562041 0.006833272 3 6 0.006111634 -0.004661066 -0.003517589 4 6 0.008357308 0.001521955 -0.002525610 5 6 -0.000066555 0.008838472 -0.011988344 6 6 -0.004436181 -0.000798621 0.004627684 7 1 0.000259036 0.000769265 0.000347653 8 1 0.000060095 0.001869032 -0.000480142 9 1 -0.001163330 -0.005511389 0.000193130 10 6 -0.000530375 0.002875095 0.001713869 11 6 -0.003426477 -0.003021792 0.001575658 12 1 0.001692049 -0.001630843 0.003489655 13 1 -0.001260325 -0.001617969 0.000175968 14 1 -0.000513887 0.000126725 0.000321663 15 16 -0.010857161 -0.029317377 0.003443745 16 8 0.001678608 0.001000303 -0.001010648 17 8 0.005164535 0.028640015 -0.006820902 18 1 -0.000607143 0.000318898 0.000288608 19 1 -0.000207085 -0.000005191 0.000505434 ------------------------------------------------------------------- Cartesian Forces: Max 0.029317377 RMS 0.006646760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024564795 RMS 0.003261789 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.20D-03 DEPred=-7.52D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 4.0363D+00 1.2389D+00 Trust test= 9.58D-01 RLast= 4.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.01441 0.01755 0.01957 0.02042 Eigenvalues --- 0.02545 0.02833 0.02836 0.02838 0.02866 Eigenvalues --- 0.02902 0.03859 0.04947 0.05814 0.06334 Eigenvalues --- 0.08060 0.08725 0.12338 0.12617 0.13456 Eigenvalues --- 0.14031 0.15970 0.15994 0.16000 0.16001 Eigenvalues --- 0.16018 0.16226 0.17654 0.20210 0.21165 Eigenvalues --- 0.25012 0.25086 0.29458 0.30802 0.32338 Eigenvalues --- 0.34897 0.34946 0.34969 0.35198 0.35920 Eigenvalues --- 0.35942 0.35956 0.35979 0.38042 0.44134 Eigenvalues --- 0.48377 0.54065 0.56476 0.65922 0.73735 Eigenvalues --- 1.17298 RFO step: Lambda=-3.82105025D-03 EMin= 1.11866236D-02 Quartic linear search produced a step of 0.11362. Iteration 1 RMS(Cart)= 0.03920722 RMS(Int)= 0.00103687 Iteration 2 RMS(Cart)= 0.00141097 RMS(Int)= 0.00047826 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00047826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85509 -0.00624 0.00500 0.00953 0.01462 2.86971 R2 2.54237 0.00185 0.00006 -0.00632 -0.00599 2.53638 R3 2.03758 0.00070 -0.00095 0.00025 -0.00069 2.03689 R4 2.90209 -0.00408 0.00217 -0.00628 -0.00416 2.89793 R5 2.10735 -0.00558 0.00161 -0.01086 -0.00926 2.09810 R6 2.74287 0.00591 -0.00658 -0.04152 -0.04820 2.69467 R7 2.81568 -0.00022 -0.00074 -0.00440 -0.00497 2.81071 R8 2.51286 0.00463 -0.00088 0.00614 0.00527 2.51812 R9 2.84123 -0.00289 0.00053 -0.00826 -0.00755 2.83367 R10 2.51838 0.00525 -0.00065 0.00827 0.00762 2.52601 R11 2.82245 -0.00588 0.00376 0.00559 0.00949 2.83194 R12 2.07118 0.00135 -0.00079 0.00344 0.00265 2.07383 R13 3.65644 -0.00376 -0.01986 -0.05660 -0.07664 3.57980 R14 2.04833 0.00042 -0.00148 -0.00085 -0.00234 2.04600 R15 2.04120 0.00076 -0.00004 0.00218 0.00214 2.04334 R16 2.04282 0.00055 -0.00028 0.00158 0.00131 2.04413 R17 2.03988 0.00052 0.00035 0.00174 0.00209 2.04197 R18 2.04167 0.00011 0.00048 0.00092 0.00139 2.04307 R19 2.74659 0.00087 0.00330 0.00748 0.01078 2.75737 R20 3.02968 0.02456 0.00894 0.05598 0.06451 3.09419 A1 2.01332 0.00116 0.00073 -0.00942 -0.00903 2.00429 A2 2.09381 -0.00237 -0.00182 -0.01244 -0.01445 2.07936 A3 2.17530 0.00123 0.00176 0.02258 0.02417 2.19947 A4 1.92213 -0.00349 0.00131 -0.03941 -0.04001 1.88212 A5 2.02412 0.00011 -0.00472 -0.01850 -0.02442 1.99970 A6 1.86453 0.00346 -0.00307 0.04014 0.03793 1.90246 A7 2.00262 0.00113 -0.00451 -0.00415 -0.01011 1.99251 A8 1.80087 0.00232 -0.00372 0.04148 0.03829 1.83916 A9 1.82680 -0.00286 0.01620 -0.00384 0.01241 1.83922 A10 1.96002 0.00081 0.00004 -0.01112 -0.01154 1.94848 A11 2.13454 -0.00135 -0.00077 0.00063 0.00009 2.13463 A12 2.18862 0.00054 0.00075 0.01049 0.01146 2.20008 A13 1.97392 0.00093 0.00180 -0.00486 -0.00336 1.97056 A14 2.16431 0.00107 0.00107 0.00968 0.01086 2.17518 A15 2.14461 -0.00201 -0.00290 -0.00449 -0.00728 2.13733 A16 1.96355 -0.00405 0.00227 -0.03365 -0.03319 1.93036 A17 2.01694 0.00043 -0.00198 -0.01170 -0.01512 2.00182 A18 1.78378 0.00282 -0.00101 0.03348 0.03316 1.81695 A19 2.02004 -0.00026 -0.00130 -0.02162 -0.02422 1.99582 A20 1.75908 0.00422 -0.00128 0.04089 0.04023 1.79931 A21 1.88125 -0.00194 0.00362 0.01377 0.01747 1.89872 A22 2.03730 0.00087 -0.00014 -0.01025 -0.01059 2.02671 A23 2.16004 0.00166 0.00282 0.02459 0.02733 2.18737 A24 2.08517 -0.00253 -0.00216 -0.01401 -0.01627 2.06890 A25 2.15335 0.00026 -0.00012 0.00136 0.00122 2.15458 A26 2.15525 0.00021 0.00039 0.00153 0.00190 2.15715 A27 1.97459 -0.00047 -0.00024 -0.00289 -0.00314 1.97145 A28 2.15790 0.00001 -0.00028 0.00003 -0.00026 2.15765 A29 2.15118 0.00052 0.00034 0.00303 0.00337 2.15455 A30 1.97410 -0.00053 -0.00004 -0.00306 -0.00312 1.97099 A31 1.82055 0.00049 0.00704 0.00742 0.01439 1.83494 A32 1.68517 -0.00079 0.00183 -0.00610 -0.00483 1.68033 A33 2.06885 -0.00153 -0.00150 -0.04715 -0.04859 2.02026 A34 2.11173 -0.00744 -0.00039 -0.01998 -0.02048 2.09125 D1 0.88069 0.00112 -0.00353 0.05048 0.04614 0.92683 D2 -3.09155 -0.00060 -0.01379 -0.01217 -0.02531 -3.11686 D3 -1.06334 -0.00172 0.00180 0.00012 0.00194 -1.06140 D4 -2.30090 0.00163 0.00552 0.07002 0.07449 -2.22642 D5 0.01004 -0.00009 -0.00474 0.00737 0.00303 0.01308 D6 2.03826 -0.00121 0.01084 0.01966 0.03029 2.06854 D7 -0.02035 0.00070 0.00108 0.01319 0.01426 -0.00609 D8 3.08158 0.00091 0.00894 0.02256 0.03206 3.11364 D9 -3.11983 0.00026 -0.00816 -0.00643 -0.01527 -3.13510 D10 -0.01790 0.00046 -0.00030 0.00294 0.00253 -0.01537 D11 -0.87990 -0.00117 0.00118 -0.06956 -0.06767 -0.94757 D12 2.26066 -0.00158 -0.00091 -0.06737 -0.06770 2.19297 D13 3.08131 0.00101 0.01144 -0.00067 0.01071 3.09202 D14 -0.06132 0.00060 0.00935 0.00152 0.01068 -0.05063 D15 1.10521 0.00250 -0.00369 -0.01920 -0.02277 1.08244 D16 -2.03741 0.00209 -0.00578 -0.01701 -0.02279 -2.06021 D17 0.88796 -0.00046 -0.00363 -0.00969 -0.01317 0.87479 D18 -1.13858 0.00099 -0.00198 -0.00064 -0.00270 -1.14128 D19 3.04368 -0.00008 -0.00218 -0.01265 -0.01466 3.02902 D20 0.06550 0.00005 0.00294 0.02462 0.02756 0.09307 D21 -3.10353 -0.00045 0.00134 0.03742 0.03866 -3.06488 D22 -3.07502 0.00047 0.00509 0.02236 0.02760 -3.04742 D23 0.03914 -0.00003 0.00349 0.03515 0.03869 0.07782 D24 0.01160 -0.00001 0.00237 -0.00491 -0.00247 0.00913 D25 -3.13028 -0.00009 -0.00074 -0.00760 -0.00826 -3.13854 D26 -3.13117 -0.00047 0.00001 -0.00244 -0.00251 -3.13368 D27 0.01014 -0.00055 -0.00310 -0.00512 -0.00830 0.00184 D28 0.77945 0.00136 -0.00464 0.03895 0.03363 0.81308 D29 -3.13023 -0.00310 -0.00628 -0.04505 -0.05128 3.10167 D30 -1.09277 -0.00342 -0.00350 -0.01246 -0.01609 -1.10886 D31 -2.33505 0.00180 -0.00309 0.02607 0.02249 -2.31257 D32 0.03845 -0.00267 -0.00473 -0.05793 -0.06242 -0.02398 D33 2.07591 -0.00298 -0.00196 -0.02534 -0.02723 2.04868 D34 0.01758 0.00043 0.00181 -0.00244 -0.00058 0.01701 D35 -3.12222 0.00038 -0.00022 -0.00508 -0.00524 -3.12746 D36 3.12912 -0.00007 0.00010 0.01159 0.01163 3.14075 D37 -0.01069 -0.00012 -0.00193 0.00896 0.00697 -0.00372 D38 -0.83776 -0.00188 0.00321 -0.06121 -0.05740 -0.89515 D39 2.34171 -0.00217 -0.00462 -0.07109 -0.07497 2.26674 D40 3.07337 0.00227 0.00517 0.01835 0.02295 3.09632 D41 -0.03035 0.00198 -0.00267 0.00847 0.00538 -0.02497 D42 1.05019 0.00205 0.00222 -0.01420 -0.01196 1.03823 D43 -2.05353 0.00176 -0.00561 -0.02407 -0.02953 -2.08306 D44 3.11498 -0.00234 -0.00102 -0.06076 -0.06170 3.05328 D45 0.99081 -0.00055 -0.00187 -0.01010 -0.01189 0.97892 D46 1.08877 -0.00030 -0.00270 -0.04902 -0.05179 1.03698 D47 -1.03540 0.00149 -0.00355 0.00164 -0.00199 -1.03738 D48 -1.03524 -0.00128 -0.00213 -0.05060 -0.05282 -1.08806 D49 3.12377 0.00051 -0.00299 0.00007 -0.00302 3.12076 D50 0.10644 -0.00071 0.00387 0.00742 0.01140 0.11785 D51 -1.81730 -0.00030 -0.00511 0.01765 0.01246 -1.80484 Item Value Threshold Converged? Maximum Force 0.024565 0.000450 NO RMS Force 0.003262 0.000300 NO Maximum Displacement 0.166904 0.001800 NO RMS Displacement 0.039843 0.001200 NO Predicted change in Energy=-2.150381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149953 0.137944 -0.422518 2 6 0 1.988733 1.112901 -0.506953 3 6 0 1.109169 0.904246 0.731797 4 6 0 0.691163 -0.515993 0.874778 5 6 0 1.327149 -1.416685 -0.141500 6 6 0 2.797439 -1.144321 -0.240816 7 1 0 1.108477 2.924626 1.403541 8 1 0 4.156520 0.510845 -0.520412 9 1 0 2.284121 2.168746 -0.681962 10 6 0 0.785930 1.903324 1.552167 11 6 0 -0.145506 -0.970793 1.812821 12 1 0 1.069584 -2.478444 -0.038207 13 1 0 3.483443 -1.979868 -0.181751 14 1 0 -0.613487 -0.339236 2.554269 15 16 0 0.660919 -0.785672 -1.798764 16 8 0 1.360701 -1.567075 -2.813058 17 8 0 1.166871 0.761025 -1.617846 18 1 0 0.169755 1.779377 2.432537 19 1 0 -0.426781 -2.010449 1.907001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518586 0.000000 3 C 2.466671 1.533516 0.000000 4 C 2.855917 2.499233 1.487364 0.000000 5 C 2.412148 2.640087 2.489355 1.499516 0.000000 6 C 1.342194 2.412444 2.827164 2.464903 1.498599 7 H 3.907393 2.776181 2.129125 3.505937 4.613237 8 H 1.077875 2.249879 3.318003 3.874229 3.444458 9 H 2.222867 1.110266 2.231185 3.488377 3.750095 10 C 3.550289 2.512265 1.332534 2.514146 3.766150 11 C 4.133532 3.778638 2.501718 1.336706 2.487349 12 H 3.364687 3.736619 3.469448 2.197262 1.097425 13 H 2.157385 3.450382 3.845760 3.325059 2.228991 14 H 4.822079 4.272158 2.799142 2.134021 3.492011 15 S 2.990386 2.652630 3.075791 2.687279 1.894350 16 O 3.438487 3.590935 4.328590 3.892710 2.675997 17 O 2.397844 1.425959 2.354711 2.840818 2.635850 18 H 4.441534 3.520436 2.130931 2.822623 4.263806 19 H 4.778628 4.627872 3.497956 2.132764 2.761373 6 7 8 9 10 6 C 0.000000 7 H 4.702428 0.000000 8 H 2.159826 4.338030 0.000000 9 H 3.381496 2.510541 2.506115 0.000000 10 C 4.068057 1.081288 4.194694 2.703027 0.000000 11 C 3.592835 4.112696 5.113380 4.688681 3.032501 12 H 2.192355 5.592255 4.324066 4.846225 4.670079 13 H 1.082696 5.675181 2.602187 4.347365 5.036093 14 H 4.482753 3.865505 5.738403 5.015904 2.826951 15 S 2.668435 4.921521 3.941366 3.551142 4.298263 16 O 2.976468 6.165930 4.170202 4.398935 5.606177 17 O 2.860997 3.716633 3.194520 2.026278 3.391010 18 H 4.753898 1.803227 5.120876 3.784476 1.081705 19 H 3.969747 5.192827 5.766793 5.614035 4.112687 11 12 13 14 15 11 C 0.000000 12 H 2.678761 0.000000 13 H 4.262138 2.468988 0.000000 14 H 1.080563 3.758972 5.192525 0.000000 15 S 3.705150 2.476297 3.465181 4.557665 0.000000 16 O 4.901323 2.935156 3.405908 5.849205 1.459136 17 O 4.060911 3.605397 3.865407 4.667632 1.637372 18 H 2.836700 5.004329 5.652164 2.262036 4.972386 19 H 1.081144 2.498391 4.433246 1.801880 4.051650 16 17 18 19 16 O 0.000000 17 O 2.624147 0.000000 18 H 6.335089 4.293819 0.000000 19 H 5.066619 4.758712 3.872315 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 -0.174836 -1.298262 1.384885 2 6 0 0.389491 -1.454183 -0.016304 3 6 0 1.525895 -0.437724 -0.180827 4 6 0 1.075522 0.944319 0.134407 5 6 0 -0.329681 0.995678 0.655285 6 6 0 -0.539612 -0.048142 1.709878 7 1 0 3.032053 -1.815191 -0.786835 8 1 0 -0.259957 -2.167770 2.016174 9 1 0 0.666785 -2.494018 -0.289325 10 6 0 2.751944 -0.795561 -0.560831 11 6 0 1.829791 2.039167 -0.004045 12 1 0 -0.678747 1.997879 0.934727 13 1 0 -0.982963 0.249842 2.651619 14 1 0 2.844036 2.023867 -0.376455 15 16 0 -1.380623 0.364179 -0.788769 16 8 0 -2.740574 0.288062 -0.265494 17 8 0 -0.604206 -1.066859 -0.962826 18 1 0 3.569145 -0.097078 -0.680785 19 1 0 1.486782 3.034234 0.243052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6837307 0.9765141 0.8645058 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 351.6986552340 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000023 -0.006484 -0.004851 Ang= 0.93 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) = -0.320658219877E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9991 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 -0.004157985 0.004397471 0.000501423 2 6 0.012854359 -0.000645786 0.014339198 3 6 0.000299121 -0.000623650 -0.000531553 4 6 -0.001046322 0.001777245 0.004055620 5 6 0.004080562 0.002020128 -0.005892716 6 6 -0.002825992 -0.001888333 0.001866693 7 1 0.000183580 -0.000052812 0.000100518 8 1 0.000321870 0.000222471 -0.000743315 9 1 -0.001113630 -0.001661237 -0.001441930 10 6 -0.000493927 -0.000268064 0.000065405 11 6 -0.000854725 -0.000133013 -0.000998997 12 1 0.000520345 -0.002830021 0.002231463 13 1 0.000219086 -0.000499266 -0.000523702 14 1 0.000255231 -0.000041171 -0.000090078 15 16 -0.006576482 -0.020986940 -0.001846181 16 8 -0.000575110 0.002710660 0.001532120 17 8 -0.001398325 0.017988254 -0.012784951 18 1 0.000115186 -0.000081513 -0.000001011 19 1 0.000193157 0.000595576 0.000161995 ------------------------------------------------------------------- Cartesian Forces: Max 0.020986940 RMS 0.005146046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016840881 RMS 0.002451841 Search for a local minimum. Step number 10 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 9 10 DE= -2.43D-03 DEPred=-2.15D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 4.0363D+00 8.7301D-01 Trust test= 1.13D+00 RLast= 2.91D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01147 0.01466 0.01849 0.02000 0.02195 Eigenvalues --- 0.02581 0.02830 0.02836 0.02838 0.02877 Eigenvalues --- 0.02931 0.04150 0.05123 0.05859 0.06506 Eigenvalues --- 0.07867 0.08647 0.12131 0.12252 0.12894 Eigenvalues --- 0.13697 0.15972 0.15995 0.15998 0.16000 Eigenvalues --- 0.16019 0.16067 0.17600 0.19771 0.20988 Eigenvalues --- 0.23637 0.25024 0.26666 0.30824 0.32339 Eigenvalues --- 0.34719 0.34948 0.34983 0.35112 0.35919 Eigenvalues --- 0.35941 0.35959 0.35966 0.39143 0.42777 Eigenvalues --- 0.48058 0.55947 0.56824 0.60209 0.65931 Eigenvalues --- 1.16993 RFO step: Lambda=-2.36379234D-03 EMin= 1.14680889D-02 Quartic linear search produced a step of 0.22477. Iteration 1 RMS(Cart)= 0.01841276 RMS(Int)= 0.00034037 Iteration 2 RMS(Cart)= 0.00029081 RMS(Int)= 0.00016452 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86971 -0.00437 0.00329 -0.01315 -0.00996 2.85976 R2 2.53638 0.00276 -0.00135 0.00416 0.00277 2.53915 R3 2.03689 0.00045 -0.00016 0.00123 0.00108 2.03797 R4 2.89793 0.00050 -0.00094 -0.00561 -0.00660 2.89133 R5 2.09810 -0.00165 -0.00208 -0.01075 -0.01283 2.08527 R6 2.69467 0.01266 -0.01083 0.06855 0.05783 2.75250 R7 2.81071 0.00050 -0.00112 -0.00605 -0.00717 2.80354 R8 2.51812 -0.00015 0.00118 -0.00002 0.00117 2.51929 R9 2.83367 0.00366 -0.00170 0.00577 0.00413 2.83780 R10 2.52601 -0.00054 0.00171 0.00013 0.00185 2.52785 R11 2.83194 -0.00225 0.00213 -0.00821 -0.00602 2.82592 R12 2.07383 0.00283 0.00060 0.00856 0.00916 2.08299 R13 3.57980 0.00102 -0.01722 -0.00384 -0.02114 3.55866 R14 2.04600 0.00050 -0.00052 0.00046 -0.00006 2.04593 R15 2.04334 -0.00001 0.00048 0.00053 0.00101 2.04435 R16 2.04413 -0.00006 0.00029 -0.00022 0.00008 2.04420 R17 2.04197 -0.00020 0.00047 0.00020 0.00067 2.04263 R18 2.04307 -0.00061 0.00031 -0.00133 -0.00101 2.04205 R19 2.75737 -0.00279 0.00242 0.00182 0.00425 2.76161 R20 3.09419 0.01684 0.01450 0.03933 0.05390 3.14808 A1 2.00429 0.00158 -0.00203 0.00393 0.00173 2.00602 A2 2.07936 -0.00096 -0.00325 -0.00926 -0.01248 2.06688 A3 2.19947 -0.00061 0.00543 0.00535 0.01081 2.21028 A4 1.88212 -0.00128 -0.00899 0.01029 0.00090 1.88301 A5 1.99970 0.00059 -0.00549 0.00033 -0.00541 1.99429 A6 1.90246 0.00128 0.00852 -0.00405 0.00461 1.90706 A7 1.99251 0.00108 -0.00227 0.00631 0.00373 1.99623 A8 1.83916 0.00061 0.00861 -0.00602 0.00273 1.84189 A9 1.83922 -0.00220 0.00279 -0.00865 -0.00584 1.83337 A10 1.94848 0.00143 -0.00259 0.00326 0.00053 1.94901 A11 2.13463 -0.00010 0.00002 -0.00201 -0.00192 2.13270 A12 2.20008 -0.00134 0.00258 -0.00125 0.00139 2.20147 A13 1.97056 0.00005 -0.00076 0.00200 0.00117 1.97173 A14 2.17518 -0.00045 0.00244 0.00294 0.00535 2.18052 A15 2.13733 0.00039 -0.00164 -0.00473 -0.00640 2.13093 A16 1.93036 -0.00218 -0.00746 0.00334 -0.00458 1.92577 A17 2.00182 0.00041 -0.00340 -0.01146 -0.01557 1.98625 A18 1.81695 0.00136 0.00745 -0.00463 0.00287 1.81982 A19 1.99582 0.00008 -0.00544 -0.01344 -0.01974 1.97608 A20 1.79931 0.00208 0.00904 0.00808 0.01724 1.81655 A21 1.89872 -0.00139 0.00393 0.02223 0.02647 1.92519 A22 2.02671 0.00078 -0.00238 0.00122 -0.00116 2.02554 A23 2.18737 -0.00028 0.00614 0.00748 0.01361 2.20098 A24 2.06890 -0.00050 -0.00366 -0.00878 -0.01245 2.05646 A25 2.15458 0.00002 0.00028 0.00052 0.00078 2.15536 A26 2.15715 -0.00008 0.00043 -0.00005 0.00036 2.15751 A27 1.97145 0.00006 -0.00071 -0.00041 -0.00113 1.97031 A28 2.15765 -0.00027 -0.00006 -0.00235 -0.00242 2.15523 A29 2.15455 0.00029 0.00076 0.00344 0.00418 2.15873 A30 1.97099 -0.00002 -0.00070 -0.00107 -0.00179 1.96920 A31 1.83494 0.00021 0.00323 0.01033 0.01359 1.84852 A32 1.68033 0.00057 -0.00109 0.00625 0.00505 1.68539 A33 2.02026 -0.00147 -0.01092 -0.01700 -0.02784 1.99242 A34 2.09125 -0.00617 -0.00460 -0.02597 -0.03041 2.06084 D1 0.92683 -0.00073 0.01037 -0.01901 -0.00875 0.91808 D2 -3.11686 0.00010 -0.00569 -0.00166 -0.00716 -3.12403 D3 -1.06140 -0.00142 0.00044 -0.01525 -0.01476 -1.07616 D4 -2.22642 -0.00025 0.01674 -0.01724 -0.00077 -2.22718 D5 0.01308 0.00058 0.00068 0.00010 0.00082 0.01390 D6 2.06854 -0.00095 0.00681 -0.01349 -0.00678 2.06176 D7 -0.00609 0.00061 0.00321 0.01294 0.01610 0.01001 D8 3.11364 0.00097 0.00721 0.00860 0.01583 3.12947 D9 -3.13510 0.00010 -0.00343 0.01115 0.00754 -3.12756 D10 -0.01537 0.00045 0.00057 0.00681 0.00727 -0.00810 D11 -0.94757 0.00082 -0.01521 0.01094 -0.00415 -0.95172 D12 2.19297 0.00011 -0.01522 0.00839 -0.00670 2.18626 D13 3.09202 0.00027 0.00241 -0.00290 -0.00052 3.09150 D14 -0.05063 -0.00045 0.00240 -0.00545 -0.00307 -0.05371 D15 1.08244 0.00199 -0.00512 0.00809 0.00293 1.08537 D16 -2.06021 0.00128 -0.00512 0.00554 0.00038 -2.05983 D17 0.87479 -0.00006 -0.00296 0.00731 0.00440 0.87919 D18 -1.14128 0.00051 -0.00061 0.00040 -0.00023 -1.14151 D19 3.02902 0.00005 -0.00329 0.00030 -0.00297 3.02605 D20 0.09307 -0.00029 0.00620 0.00174 0.00791 0.10098 D21 -3.06488 -0.00090 0.00869 0.01575 0.02452 -3.04036 D22 -3.04742 0.00046 0.00620 0.00440 0.01058 -3.03683 D23 0.07782 -0.00016 0.00870 0.01842 0.02719 0.10502 D24 0.00913 0.00023 -0.00055 -0.00738 -0.00793 0.00120 D25 -3.13854 0.00050 -0.00186 0.00462 0.00276 -3.13578 D26 -3.13368 -0.00059 -0.00056 -0.01030 -0.01087 3.13864 D27 0.00184 -0.00032 -0.00187 0.00169 -0.00017 0.00166 D28 0.81308 -0.00056 0.00756 -0.01119 -0.00381 0.80927 D29 3.10167 -0.00213 -0.01153 -0.03750 -0.04889 3.05278 D30 -1.10886 -0.00272 -0.00362 -0.01950 -0.02306 -1.13192 D31 -2.31257 0.00005 0.00505 -0.02494 -0.02001 -2.33257 D32 -0.02398 -0.00152 -0.01403 -0.05125 -0.06509 -0.08907 D33 2.04868 -0.00211 -0.00612 -0.03324 -0.03925 2.00942 D34 0.01701 0.00021 -0.00013 -0.01388 -0.01402 0.00299 D35 -3.12746 0.00047 -0.00118 -0.00163 -0.00282 -3.13028 D36 3.14075 -0.00046 0.00261 0.00149 0.00411 -3.13832 D37 -0.00372 -0.00020 0.00157 0.01374 0.01531 0.01159 D38 -0.89515 0.00014 -0.01290 0.00415 -0.00854 -0.90369 D39 2.26674 -0.00019 -0.01685 0.00797 -0.00863 2.25812 D40 3.09632 0.00153 0.00516 0.02936 0.03414 3.13046 D41 -0.02497 0.00120 0.00121 0.03318 0.03405 0.00908 D42 1.03823 0.00185 -0.00269 0.00414 0.00138 1.03962 D43 -2.08306 0.00152 -0.00664 0.00796 0.00130 -2.08176 D44 3.05328 -0.00139 -0.01387 -0.00696 -0.02077 3.03252 D45 0.97892 -0.00009 -0.00267 0.00611 0.00348 0.98240 D46 1.03698 -0.00032 -0.01164 -0.01202 -0.02366 1.01332 D47 -1.03738 0.00098 -0.00045 0.00105 0.00059 -1.03680 D48 -1.08806 -0.00086 -0.01187 -0.01156 -0.02358 -1.11164 D49 3.12076 0.00044 -0.00068 0.00151 0.00067 3.12143 D50 0.11785 -0.00064 0.00256 -0.00571 -0.00317 0.11467 D51 -1.80484 -0.00077 0.00280 -0.01603 -0.01323 -1.81807 Item Value Threshold Converged? Maximum Force 0.016841 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 0.075264 0.001800 NO RMS Displacement 0.018437 0.001200 NO Predicted change in Energy=-1.311822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.146535 0.145606 -0.427856 2 6 0 1.987429 1.115511 -0.504592 3 6 0 1.114712 0.903853 0.734172 4 6 0 0.694879 -0.512278 0.873060 5 6 0 1.332598 -1.415036 -0.143526 6 6 0 2.799199 -1.138285 -0.237059 7 1 0 1.133581 2.921170 1.419337 8 1 0 4.147682 0.532931 -0.531432 9 1 0 2.284214 2.163940 -0.678872 10 6 0 0.800737 1.901583 1.560758 11 6 0 -0.159479 -0.971119 1.794435 12 1 0 1.100189 -2.482707 0.001622 13 1 0 3.477686 -1.978959 -0.165795 14 1 0 -0.633422 -0.341561 2.534310 15 16 0 0.647151 -0.815219 -1.791761 16 8 0 1.359875 -1.569750 -2.820522 17 8 0 1.143987 0.767602 -1.639993 18 1 0 0.190362 1.777050 2.445127 19 1 0 -0.443764 -2.009832 1.883711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513318 0.000000 3 C 2.460397 1.530023 0.000000 4 C 2.852334 2.493654 1.483568 0.000000 5 C 2.409734 2.638720 2.488990 1.501701 0.000000 6 C 1.343660 2.410423 2.819771 2.460165 1.495412 7 H 3.894594 2.773259 2.130581 3.504203 4.613549 8 H 1.078445 2.237590 3.307301 3.871292 3.445249 9 H 2.209135 1.103475 2.225365 3.478019 3.741823 10 C 3.541300 2.508349 1.333150 2.512142 3.766619 11 C 4.137074 3.774754 2.502647 1.337683 2.485769 12 H 3.358573 3.740404 3.464915 2.192322 1.102272 13 H 2.166129 3.451289 3.834605 3.312762 2.218087 14 H 4.826990 4.269291 2.801343 2.133841 3.491187 15 S 3.005052 2.679714 3.090980 2.682410 1.883161 16 O 3.443755 3.601109 4.337588 3.899104 2.681602 17 O 2.422055 1.456561 2.378252 2.855735 2.653091 18 H 4.433351 3.516806 2.131727 2.822579 4.265587 19 H 4.783253 4.624118 3.498550 2.135555 2.760242 6 7 8 9 10 6 C 0.000000 7 H 4.690107 0.000000 8 H 2.167492 4.312075 0.000000 9 H 3.371215 2.509948 2.480814 0.000000 10 C 4.057929 1.081823 4.177619 2.699162 0.000000 11 C 3.592866 4.118570 5.120885 4.681611 3.037934 12 H 2.179696 5.586853 4.320351 4.843172 4.662894 13 H 1.082662 5.658510 2.625295 4.341801 5.020523 14 H 4.483094 3.874387 5.746517 5.011454 2.834839 15 S 2.674467 4.950593 3.957227 3.576854 4.317868 16 O 2.988661 6.180290 4.175293 4.402443 5.617686 17 O 2.887967 3.741319 3.210321 2.042947 3.412996 18 H 4.743345 1.803030 5.105694 3.780644 1.081746 19 H 3.971658 5.197927 5.777537 5.606164 4.117312 11 12 13 14 15 11 C 0.000000 12 H 2.661925 0.000000 13 H 4.252907 2.436039 0.000000 14 H 1.080916 3.742248 5.183902 0.000000 15 S 3.679098 2.490377 3.465542 4.536420 0.000000 16 O 4.895368 2.977486 3.420549 5.844305 1.461383 17 O 4.064170 3.641610 3.893971 4.670570 1.665893 18 H 2.845737 4.994400 5.633029 2.274881 4.987959 19 H 1.080608 2.479851 4.424839 1.800660 4.015755 16 17 18 19 16 O 0.000000 17 O 2.627445 0.000000 18 H 6.347904 4.314695 0.000000 19 H 5.057331 4.759368 3.880436 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 -0.155493 -1.326317 1.363510 2 6 0 0.409244 -1.454924 -0.034582 3 6 0 1.532938 -0.427315 -0.183922 4 6 0 1.069303 0.943093 0.144713 5 6 0 -0.335918 0.975397 0.673312 6 6 0 -0.524500 -0.082553 1.713233 7 1 0 3.057000 -1.787456 -0.789419 8 1 0 -0.227568 -2.213998 1.971680 9 1 0 0.692343 -2.483545 -0.316452 10 6 0 2.764248 -0.771125 -0.562025 11 6 0 1.799111 2.054490 -0.002158 12 1 0 -0.663601 1.974189 1.005039 13 1 0 -0.957726 0.211732 2.660793 14 1 0 2.810754 2.057666 -0.382878 15 16 0 -1.389502 0.388946 -0.773177 16 8 0 -2.749093 0.261261 -0.252746 17 8 0 -0.607621 -1.064234 -1.001494 18 1 0 3.576676 -0.065083 -0.669910 19 1 0 1.444261 3.042661 0.253409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6770777 0.9743847 0.8615393 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 351.2577092686 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007570 -0.001783 -0.003809 Ang= -0.99 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) = -0.333993086840E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9990 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 -0.003693842 0.001289817 0.000135567 2 6 0.001565638 -0.005243611 0.000418207 3 6 -0.000485033 0.001362229 -0.001171335 4 6 -0.004213614 -0.000696296 0.003669379 5 6 0.003114110 -0.000406333 -0.001457568 6 6 -0.000113390 0.000499056 0.000016929 7 1 -0.000218648 -0.000237145 -0.000210205 8 1 0.000710241 -0.001076510 -0.000594162 9 1 -0.001477105 0.001015388 -0.002639162 10 6 0.000092277 -0.000498236 0.000490306 11 6 0.000570128 0.001026747 -0.000602192 12 1 -0.000569244 -0.001184035 0.000011134 13 1 0.001435597 0.000469746 -0.000902797 14 1 0.000137105 -0.000039498 -0.000232754 15 16 -0.002253297 -0.010513199 -0.002747733 16 8 -0.001460279 0.003241403 0.003307460 17 8 0.006713249 0.010641249 0.002796428 18 1 0.000029158 -0.000138472 -0.000104813 19 1 0.000116953 0.000487699 -0.000182686 ------------------------------------------------------------------- Cartesian Forces: Max 0.010641249 RMS 0.002732251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524678 RMS 0.001293535 Search for a local minimum. Step number 11 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 9 10 11 DE= -1.33D-03 DEPred=-1.31D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.0363D+00 5.0416D-01 Trust test= 1.02D+00 RLast= 1.68D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01124 0.01459 0.01850 0.01989 0.02223 Eigenvalues --- 0.02591 0.02835 0.02836 0.02842 0.02882 Eigenvalues --- 0.02927 0.03821 0.05326 0.05657 0.06391 Eigenvalues --- 0.07826 0.08583 0.11480 0.12149 0.12961 Eigenvalues --- 0.13590 0.15991 0.15999 0.16000 0.16001 Eigenvalues --- 0.16029 0.16634 0.17790 0.20616 0.20999 Eigenvalues --- 0.25012 0.25419 0.29435 0.30775 0.33073 Eigenvalues --- 0.34598 0.34952 0.35112 0.35128 0.35918 Eigenvalues --- 0.35933 0.35959 0.35974 0.39093 0.41573 Eigenvalues --- 0.48062 0.53156 0.56408 0.58577 0.66264 Eigenvalues --- 1.16971 RFO step: Lambda=-6.59565158D-04 EMin= 1.12422104D-02 Quartic linear search produced a step of 0.06152. Iteration 1 RMS(Cart)= 0.01095980 RMS(Int)= 0.00009688 Iteration 2 RMS(Cart)= 0.00010064 RMS(Int)= 0.00002327 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85976 -0.00211 -0.00061 -0.00216 -0.00278 2.85697 R2 2.53915 -0.00083 0.00017 -0.00298 -0.00281 2.53634 R3 2.03797 0.00033 0.00007 0.00095 0.00102 2.03898 R4 2.89133 0.00077 -0.00041 0.00149 0.00110 2.89242 R5 2.08527 0.00098 -0.00079 0.00078 -0.00001 2.08526 R6 2.75250 -0.00507 0.00356 -0.01868 -0.01510 2.73740 R7 2.80354 0.00112 -0.00044 0.00162 0.00118 2.80472 R8 2.51929 -0.00052 0.00007 0.00000 0.00007 2.51936 R9 2.83780 0.00326 0.00025 0.00968 0.00992 2.84773 R10 2.52785 -0.00173 0.00011 -0.00177 -0.00166 2.52620 R11 2.82592 0.00048 -0.00037 0.00404 0.00367 2.82959 R12 2.08299 0.00127 0.00056 0.00566 0.00623 2.08922 R13 3.55866 -0.00044 -0.00130 -0.01910 -0.02043 3.53823 R14 2.04593 0.00048 0.00000 0.00086 0.00086 2.04679 R15 2.04435 -0.00026 0.00006 -0.00028 -0.00022 2.04413 R16 2.04420 -0.00009 0.00000 -0.00006 -0.00006 2.04415 R17 2.04263 -0.00024 0.00004 -0.00021 -0.00017 2.04247 R18 2.04205 -0.00051 -0.00006 -0.00134 -0.00140 2.04065 R19 2.76161 -0.00471 0.00026 -0.00110 -0.00084 2.76078 R20 3.14808 0.00752 0.00332 0.02827 0.03158 3.17967 A1 2.00602 0.00140 0.00011 0.00053 0.00064 2.00665 A2 2.06688 0.00051 -0.00077 0.00194 0.00116 2.06804 A3 2.21028 -0.00191 0.00067 -0.00251 -0.00186 2.20843 A4 1.88301 0.00025 0.00006 -0.00058 -0.00057 1.88244 A5 1.99429 0.00078 -0.00033 0.00437 0.00404 1.99833 A6 1.90706 0.00033 0.00028 0.00576 0.00602 1.91309 A7 1.99623 0.00051 0.00023 0.00427 0.00449 2.00073 A8 1.84189 0.00020 0.00017 0.00675 0.00694 1.84882 A9 1.83337 -0.00217 -0.00036 -0.02049 -0.02084 1.81253 A10 1.94901 0.00089 0.00003 0.00017 0.00023 1.94924 A11 2.13270 0.00046 -0.00012 0.00249 0.00236 2.13506 A12 2.20147 -0.00136 0.00009 -0.00267 -0.00260 2.19887 A13 1.97173 -0.00122 0.00007 -0.00576 -0.00571 1.96603 A14 2.18052 -0.00056 0.00033 0.00053 0.00082 2.18135 A15 2.13093 0.00178 -0.00039 0.00522 0.00479 2.13572 A16 1.92577 0.00036 -0.00028 0.00052 0.00022 1.92599 A17 1.98625 0.00007 -0.00096 -0.00457 -0.00556 1.98069 A18 1.81982 -0.00045 0.00018 -0.00091 -0.00078 1.81904 A19 1.97608 0.00047 -0.00121 -0.00516 -0.00646 1.96962 A20 1.81655 -0.00048 0.00106 0.00725 0.00833 1.82487 A21 1.92519 -0.00010 0.00163 0.00445 0.00612 1.93131 A22 2.02554 -0.00010 -0.00007 -0.00287 -0.00294 2.02261 A23 2.20098 -0.00150 0.00084 -0.00216 -0.00135 2.19964 A24 2.05646 0.00159 -0.00077 0.00485 0.00406 2.06051 A25 2.15536 -0.00008 0.00005 -0.00021 -0.00017 2.15519 A26 2.15751 -0.00012 0.00002 -0.00036 -0.00035 2.15716 A27 1.97031 0.00020 -0.00007 0.00060 0.00052 1.97083 A28 2.15523 -0.00010 -0.00015 -0.00112 -0.00127 2.15396 A29 2.15873 -0.00005 0.00026 0.00090 0.00115 2.15988 A30 1.96920 0.00015 -0.00011 0.00025 0.00013 1.96934 A31 1.84852 -0.00011 0.00084 0.00180 0.00259 1.85111 A32 1.68539 -0.00059 0.00031 0.00057 0.00082 1.68621 A33 1.99242 -0.00117 -0.00171 -0.02680 -0.02849 1.96394 A34 2.06084 -0.00073 -0.00187 -0.00927 -0.01112 2.04972 D1 0.91808 -0.00052 -0.00054 0.00325 0.00271 0.92079 D2 -3.12403 0.00098 -0.00044 0.01185 0.01140 -3.11263 D3 -1.07616 -0.00105 -0.00091 -0.00733 -0.00827 -1.08443 D4 -2.22718 -0.00073 -0.00005 -0.00525 -0.00531 -2.23249 D5 0.01390 0.00076 0.00005 0.00335 0.00338 0.01728 D6 2.06176 -0.00127 -0.00042 -0.01583 -0.01629 2.04547 D7 0.01001 -0.00015 0.00099 0.00274 0.00370 0.01371 D8 3.12947 -0.00028 0.00097 -0.00740 -0.00643 3.12304 D9 -3.12756 0.00007 0.00046 0.01205 0.01246 -3.11510 D10 -0.00810 -0.00006 0.00045 0.00190 0.00233 -0.00577 D11 -0.95172 0.00083 -0.00026 -0.00727 -0.00755 -0.95927 D12 2.18626 0.00056 -0.00041 -0.00759 -0.00802 2.17825 D13 3.09150 -0.00082 -0.00003 -0.01594 -0.01598 3.07551 D14 -0.05371 -0.00109 -0.00019 -0.01625 -0.01646 -0.07016 D15 1.08537 0.00143 0.00018 0.00247 0.00264 1.08801 D16 -2.05983 0.00116 0.00002 0.00216 0.00217 -2.05766 D17 0.87919 0.00039 0.00027 0.00924 0.00951 0.88870 D18 -1.14151 -0.00017 -0.00001 0.00364 0.00358 -1.13793 D19 3.02605 0.00021 -0.00018 0.00550 0.00529 3.03134 D20 0.10098 0.00003 0.00049 0.00492 0.00540 0.10638 D21 -3.04036 -0.00017 0.00151 0.01805 0.01953 -3.02083 D22 -3.03683 0.00031 0.00065 0.00524 0.00588 -3.03095 D23 0.10502 0.00011 0.00167 0.01837 0.02001 0.12503 D24 0.00120 0.00036 -0.00049 0.00664 0.00616 0.00736 D25 -3.13578 0.00015 0.00017 -0.00261 -0.00245 -3.13822 D26 3.13864 0.00006 -0.00067 0.00629 0.00562 -3.13892 D27 0.00166 -0.00016 -0.00001 -0.00297 -0.00298 -0.00132 D28 0.80927 -0.00105 -0.00023 0.00017 -0.00007 0.80920 D29 3.05278 -0.00004 -0.00301 -0.01022 -0.01322 3.03956 D30 -1.13192 -0.00042 -0.00142 -0.00789 -0.00931 -1.14123 D31 -2.33257 -0.00087 -0.00123 -0.01254 -0.01377 -2.34635 D32 -0.08907 0.00015 -0.00400 -0.02293 -0.02693 -0.11599 D33 2.00942 -0.00024 -0.00241 -0.02060 -0.02302 1.98640 D34 0.00299 0.00013 -0.00086 -0.00460 -0.00549 -0.00250 D35 -3.13028 0.00002 -0.00017 -0.00965 -0.00985 -3.14014 D36 -3.13832 -0.00008 0.00025 0.00967 0.00995 -3.12837 D37 0.01159 -0.00019 0.00094 0.00462 0.00559 0.01718 D38 -0.90369 0.00064 -0.00053 -0.00572 -0.00623 -0.90992 D39 2.25812 0.00080 -0.00053 0.00363 0.00312 2.26123 D40 3.13046 -0.00015 0.00210 0.00432 0.00638 3.13684 D41 0.00908 0.00001 0.00210 0.01366 0.01572 0.02481 D42 1.03962 0.00003 0.00009 -0.00295 -0.00287 1.03674 D43 -2.08176 0.00019 0.00008 0.00640 0.00647 -2.07529 D44 3.03252 -0.00055 -0.00128 -0.01881 -0.02009 3.01243 D45 0.98240 0.00096 0.00021 0.00931 0.00954 0.99193 D46 1.01332 -0.00058 -0.00146 -0.02194 -0.02339 0.98993 D47 -1.03680 0.00094 0.00004 0.00618 0.00623 -1.03056 D48 -1.11164 -0.00079 -0.00145 -0.02242 -0.02391 -1.13555 D49 3.12143 0.00072 0.00004 0.00570 0.00571 3.12714 D50 0.11467 -0.00048 -0.00020 -0.00826 -0.00843 0.10624 D51 -1.81807 0.00029 -0.00081 -0.00276 -0.00362 -1.82169 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.037523 0.001800 NO RMS Displacement 0.010955 0.001200 NO Predicted change in Energy=-3.354742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.145766 0.146426 -0.430802 2 6 0 1.984072 1.110970 -0.506934 3 6 0 1.117615 0.901239 0.737256 4 6 0 0.694930 -0.514431 0.878869 5 6 0 1.336699 -1.416605 -0.143441 6 6 0 2.804802 -1.137038 -0.236144 7 1 0 1.138508 2.917936 1.423687 8 1 0 4.145781 0.535086 -0.545321 9 1 0 2.271567 2.159457 -0.695792 10 6 0 0.809464 1.897605 1.567728 11 6 0 -0.170844 -0.968226 1.790766 12 1 0 1.112658 -2.488021 0.011973 13 1 0 3.488120 -1.974825 -0.170326 14 1 0 -0.649868 -0.334643 2.523769 15 16 0 0.641134 -0.826825 -1.778694 16 8 0 1.371141 -1.554116 -2.814301 17 8 0 1.144442 0.772548 -1.637795 18 1 0 0.201782 1.772037 2.453768 19 1 0 -0.463621 -2.004073 1.876861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511844 0.000000 3 C 2.459167 1.530603 0.000000 4 C 2.856320 2.494847 1.484195 0.000000 5 C 2.407979 2.634360 2.489182 1.506952 0.000000 6 C 1.342173 2.408416 2.819341 2.466263 1.497357 7 H 3.892234 2.776221 2.130420 3.503531 4.613395 8 H 1.078982 2.237432 3.308907 3.877909 3.444060 9 H 2.210596 1.103470 2.228979 3.480663 3.737283 10 C 3.538228 2.510522 1.333186 2.511087 3.766970 11 C 4.144600 3.774406 2.502979 1.336806 2.492967 12 H 3.357065 3.739166 3.465998 2.195692 1.105567 13 H 2.164430 3.449289 3.835980 3.321968 2.222824 14 H 4.834021 4.267622 2.800540 2.132253 3.497300 15 S 3.006195 2.678788 3.089214 2.676401 1.872352 16 O 3.423770 3.578031 4.325113 3.895858 2.674619 17 O 2.419537 1.448570 2.378687 2.862162 2.657527 18 H 4.430621 3.518427 2.131537 2.819830 4.266260 19 H 4.793499 4.623545 3.498548 2.134775 2.769096 6 7 8 9 10 6 C 0.000000 7 H 4.687685 0.000000 8 H 2.165598 4.312617 0.000000 9 H 3.370830 2.520180 2.484734 0.000000 10 C 4.055168 1.081708 4.177613 2.707367 0.000000 11 C 3.604349 4.117208 5.133274 4.683027 3.037060 12 H 2.179465 5.587304 4.318517 4.841802 4.663262 13 H 1.083117 5.656913 2.621601 4.341474 5.019138 14 H 4.493964 3.871400 5.759687 5.012075 2.833124 15 S 2.675285 4.952359 3.957090 3.570556 4.318494 16 O 2.979300 6.165542 4.148694 4.369150 5.606428 17 O 2.892739 3.738369 3.202800 2.020222 3.413699 18 H 4.740682 1.803221 5.106831 3.788646 1.081717 19 H 3.987371 5.195994 5.793175 5.606672 4.115750 11 12 13 14 15 11 C 0.000000 12 H 2.668568 0.000000 13 H 4.271667 2.437093 0.000000 14 H 1.080827 3.748687 5.203008 0.000000 15 S 3.663378 2.487648 3.465556 4.518862 0.000000 16 O 4.891587 2.987778 3.413092 5.836659 1.460940 17 O 4.063902 3.654320 3.897993 4.665195 1.682607 18 H 2.843847 4.994012 5.632483 2.273391 4.986065 19 H 1.079865 2.489311 4.450628 1.800048 3.996183 16 17 18 19 16 O 0.000000 17 O 2.617045 0.000000 18 H 6.339026 4.316072 0.000000 19 H 5.057254 4.759023 3.877446 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 -0.166445 -1.339768 1.348171 2 6 0 0.399558 -1.452518 -0.049185 3 6 0 1.530801 -0.429975 -0.181253 4 6 0 1.072987 0.940927 0.156194 5 6 0 -0.338709 0.968031 0.682772 6 6 0 -0.530528 -0.100740 1.713797 7 1 0 3.053223 -1.789265 -0.792197 8 1 0 -0.250894 -2.235928 1.943121 9 1 0 0.669472 -2.478702 -0.352067 10 6 0 2.763884 -0.774872 -0.552650 11 6 0 1.801855 2.051305 0.004989 12 1 0 -0.658701 1.966153 1.034391 13 1 0 -0.969326 0.180251 2.663345 14 1 0 2.811025 2.052716 -0.381999 15 16 0 -1.382191 0.413565 -0.769611 16 8 0 -2.739539 0.252320 -0.253906 17 8 0 -0.606453 -1.059343 -1.014437 18 1 0 3.578894 -0.070268 -0.649630 19 1 0 1.448882 3.039852 0.258550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6753807 0.9772634 0.8627761 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 351.3306388584 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004439 0.001179 0.001273 Ang= -0.55 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) = -0.338265771946E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9990 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 -0.001877831 0.001776769 -0.000295642 2 6 0.001259817 -0.002544245 0.001154895 3 6 -0.000328051 0.001114776 -0.000466569 4 6 -0.002554951 -0.000896833 0.000491336 5 6 0.002736414 -0.001387837 0.003297549 6 6 -0.001084044 -0.000725550 -0.000461419 7 1 0.000007552 -0.000230028 -0.000085309 8 1 0.000593618 -0.000900546 -0.000216091 9 1 -0.000320569 0.001864116 -0.000916036 10 6 -0.000267283 -0.000464922 -0.000087318 11 6 0.000507138 0.000766026 -0.000688635 12 1 -0.000534540 0.000153218 -0.000359407 13 1 0.000869286 0.000514205 -0.000549139 14 1 0.000173493 -0.000014947 0.000015440 15 16 -0.000828876 -0.005497064 -0.003621219 16 8 -0.001695978 0.002155115 0.002208754 17 8 0.002983918 0.004363853 0.000613436 18 1 0.000193662 -0.000131413 0.000016139 19 1 0.000167224 0.000085306 -0.000050766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005497064 RMS 0.001575209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003851099 RMS 0.000729202 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -4.27D-04 DEPred=-3.35D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.0363D+00 3.0250D-01 Trust test= 1.27D+00 RLast= 1.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01146 0.01454 0.01854 0.01990 0.02193 Eigenvalues --- 0.02634 0.02831 0.02835 0.02839 0.02886 Eigenvalues --- 0.02940 0.04130 0.05050 0.05482 0.06700 Eigenvalues --- 0.07985 0.08193 0.11388 0.12145 0.13031 Eigenvalues --- 0.13489 0.15987 0.15997 0.15999 0.16003 Eigenvalues --- 0.16027 0.16203 0.17898 0.20586 0.21148 Eigenvalues --- 0.25029 0.25169 0.30063 0.30713 0.32804 Eigenvalues --- 0.34195 0.34923 0.35007 0.35716 0.35921 Eigenvalues --- 0.35943 0.35964 0.35976 0.37704 0.39363 Eigenvalues --- 0.47071 0.50283 0.56344 0.58346 0.66085 Eigenvalues --- 1.13892 RFO step: Lambda=-2.20032900D-04 EMin= 1.14559461D-02 Quartic linear search produced a step of 0.37947. Iteration 1 RMS(Cart)= 0.00822774 RMS(Int)= 0.00005626 Iteration 2 RMS(Cart)= 0.00006172 RMS(Int)= 0.00002417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85697 -0.00110 -0.00106 -0.00574 -0.00679 2.85019 R2 2.53634 0.00055 -0.00107 0.00171 0.00065 2.53699 R3 2.03898 0.00025 0.00039 0.00112 0.00151 2.04049 R4 2.89242 0.00031 0.00042 -0.00163 -0.00119 2.89123 R5 2.08526 0.00184 0.00000 0.00388 0.00388 2.08913 R6 2.73740 -0.00134 -0.00573 0.00797 0.00225 2.73965 R7 2.80472 0.00091 0.00045 0.00109 0.00154 2.80626 R8 2.51936 -0.00070 0.00003 -0.00028 -0.00026 2.51910 R9 2.84773 0.00058 0.00377 -0.00172 0.00203 2.84976 R10 2.52620 -0.00133 -0.00063 -0.00128 -0.00191 2.52429 R11 2.82959 -0.00018 0.00139 -0.00299 -0.00160 2.82800 R12 2.08922 -0.00009 0.00236 -0.00076 0.00161 2.09083 R13 3.53823 0.00151 -0.00775 0.01242 0.00466 3.54289 R14 2.04679 0.00012 0.00033 0.00045 0.00078 2.04757 R15 2.04413 -0.00020 -0.00008 -0.00034 -0.00043 2.04371 R16 2.04415 -0.00008 -0.00002 -0.00009 -0.00011 2.04404 R17 2.04247 -0.00008 -0.00006 0.00007 0.00001 2.04247 R18 2.04065 -0.00013 -0.00053 -0.00016 -0.00069 2.03996 R19 2.76078 -0.00349 -0.00032 -0.00310 -0.00342 2.75736 R20 3.17967 0.00385 0.01199 0.00526 0.01724 3.19691 A1 2.00665 0.00062 0.00024 0.00191 0.00213 2.00878 A2 2.06804 0.00073 0.00044 0.00511 0.00552 2.07356 A3 2.20843 -0.00135 -0.00071 -0.00710 -0.00782 2.20060 A4 1.88244 0.00016 -0.00022 0.00676 0.00649 1.88893 A5 1.99833 0.00052 0.00153 0.00636 0.00783 2.00615 A6 1.91309 -0.00016 0.00228 -0.00615 -0.00388 1.90921 A7 2.00073 0.00020 0.00171 0.00056 0.00217 2.00290 A8 1.84882 -0.00020 0.00263 -0.00409 -0.00143 1.84739 A9 1.81253 -0.00062 -0.00791 -0.00540 -0.01329 1.79924 A10 1.94924 0.00049 0.00009 0.00286 0.00295 1.95219 A11 2.13506 0.00032 0.00090 0.00020 0.00109 2.13616 A12 2.19887 -0.00081 -0.00098 -0.00306 -0.00405 2.19482 A13 1.96603 -0.00019 -0.00216 0.00028 -0.00193 1.96409 A14 2.18135 -0.00038 0.00031 -0.00068 -0.00036 2.18099 A15 2.13572 0.00058 0.00182 0.00045 0.00227 2.13799 A16 1.92599 0.00036 0.00008 0.00842 0.00846 1.93446 A17 1.98069 0.00012 -0.00211 -0.00012 -0.00225 1.97844 A18 1.81904 -0.00042 -0.00029 -0.00931 -0.00964 1.80940 A19 1.96962 0.00050 -0.00245 0.00515 0.00267 1.97229 A20 1.82487 -0.00049 0.00316 -0.00439 -0.00117 1.82370 A21 1.93131 -0.00020 0.00232 -0.00134 0.00097 1.93228 A22 2.02261 0.00018 -0.00111 0.00212 0.00098 2.02359 A23 2.19964 -0.00116 -0.00051 -0.00684 -0.00736 2.19227 A24 2.06051 0.00099 0.00154 0.00459 0.00612 2.06663 A25 2.15519 -0.00011 -0.00006 -0.00060 -0.00067 2.15452 A26 2.15716 -0.00005 -0.00013 -0.00011 -0.00025 2.15691 A27 1.97083 0.00017 0.00020 0.00073 0.00093 1.97176 A28 2.15396 -0.00001 -0.00048 0.00003 -0.00046 2.15350 A29 2.15988 -0.00012 0.00044 -0.00045 -0.00002 2.15986 A30 1.96934 0.00013 0.00005 0.00039 0.00044 1.96978 A31 1.85111 0.00048 0.00098 0.00319 0.00415 1.85526 A32 1.68621 -0.00055 0.00031 -0.00013 0.00011 1.68632 A33 1.96394 -0.00042 -0.01081 -0.00247 -0.01326 1.95068 A34 2.04972 0.00001 -0.00422 -0.00032 -0.00457 2.04515 D1 0.92079 -0.00067 0.00103 -0.00733 -0.00632 0.91447 D2 -3.11263 0.00013 0.00433 0.00411 0.00848 -3.10415 D3 -1.08443 -0.00044 -0.00314 -0.00296 -0.00611 -1.09054 D4 -2.23249 -0.00064 -0.00201 -0.01471 -0.01678 -2.24927 D5 0.01728 0.00016 0.00128 -0.00327 -0.00197 0.01530 D6 2.04547 -0.00041 -0.00618 -0.01033 -0.01657 2.02891 D7 0.01371 -0.00019 0.00140 -0.00437 -0.00298 0.01072 D8 3.12304 -0.00001 -0.00244 -0.00905 -0.01144 3.11160 D9 -3.11510 -0.00025 0.00473 0.00359 0.00824 -3.10686 D10 -0.00577 -0.00006 0.00089 -0.00109 -0.00022 -0.00598 D11 -0.95927 0.00074 -0.00286 0.00880 0.00594 -0.95333 D12 2.17825 0.00052 -0.00304 0.00718 0.00414 2.18238 D13 3.07551 -0.00025 -0.00607 -0.00595 -0.01203 3.06348 D14 -0.07016 -0.00046 -0.00624 -0.00757 -0.01383 -0.08399 D15 1.08801 0.00053 0.00100 0.00289 0.00387 1.09189 D16 -2.05766 0.00031 0.00082 0.00127 0.00207 -2.05559 D17 0.88870 0.00016 0.00361 0.00992 0.01350 0.90219 D18 -1.13793 0.00016 0.00136 0.00724 0.00858 -1.12935 D19 3.03134 0.00033 0.00201 0.01109 0.01309 3.04443 D20 0.10638 0.00010 0.00205 0.00032 0.00236 0.10874 D21 -3.02083 -0.00021 0.00741 -0.00373 0.00366 -3.01716 D22 -3.03095 0.00032 0.00223 0.00200 0.00423 -3.02673 D23 0.12503 0.00001 0.00759 -0.00205 0.00552 0.13055 D24 0.00736 0.00012 0.00234 -0.00154 0.00080 0.00815 D25 -3.13822 0.00029 -0.00093 0.00641 0.00548 -3.13274 D26 -3.13892 -0.00013 0.00213 -0.00338 -0.00125 -3.14017 D27 -0.00132 0.00004 -0.00113 0.00457 0.00344 0.00213 D28 0.80920 -0.00095 -0.00003 -0.01125 -0.01129 0.79792 D29 3.03956 0.00013 -0.00502 0.00268 -0.00234 3.03721 D30 -1.14123 -0.00033 -0.00353 -0.00511 -0.00862 -1.14985 D31 -2.34635 -0.00066 -0.00523 -0.00733 -0.01257 -2.35892 D32 -0.11599 0.00042 -0.01022 0.00660 -0.00363 -0.11962 D33 1.98640 -0.00004 -0.00874 -0.00118 -0.00990 1.97650 D34 -0.00250 0.00004 -0.00208 -0.00245 -0.00454 -0.00704 D35 -3.14014 0.00023 -0.00374 0.00632 0.00257 -3.13757 D36 -3.12837 -0.00029 0.00378 -0.00687 -0.00308 -3.13145 D37 0.01718 -0.00010 0.00212 0.00189 0.00403 0.02121 D38 -0.90992 0.00084 -0.00236 0.01343 0.01109 -0.89883 D39 2.26123 0.00071 0.00118 0.01794 0.01917 2.28040 D40 3.13684 -0.00002 0.00242 0.00250 0.00490 -3.14145 D41 0.02481 -0.00015 0.00597 0.00701 0.01297 0.03778 D42 1.03674 0.00026 -0.00109 0.00412 0.00301 1.03975 D43 -2.07529 0.00014 0.00246 0.00863 0.01108 -2.06420 D44 3.01243 -0.00012 -0.00762 0.00741 -0.00022 3.01221 D45 0.99193 0.00041 0.00362 0.00925 0.01287 1.00481 D46 0.98993 -0.00015 -0.00888 0.00368 -0.00519 0.98474 D47 -1.03056 0.00039 0.00237 0.00553 0.00791 -1.02265 D48 -1.13555 -0.00035 -0.00907 0.00089 -0.00820 -1.14375 D49 3.12714 0.00019 0.00217 0.00274 0.00490 3.13204 D50 0.10624 -0.00022 -0.00320 -0.01006 -0.01325 0.09299 D51 -1.82169 -0.00038 -0.00138 -0.01288 -0.01428 -1.83597 Item Value Threshold Converged? Maximum Force 0.003851 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.033111 0.001800 NO RMS Displacement 0.008214 0.001200 NO Predicted change in Energy=-1.466177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.148616 0.146926 -0.431826 2 6 0 1.990366 1.110492 -0.501295 3 6 0 1.118038 0.900357 0.737941 4 6 0 0.693487 -0.515419 0.881442 5 6 0 1.343715 -1.419649 -0.135276 6 6 0 2.809809 -1.137600 -0.238033 7 1 0 1.135055 2.915526 1.426803 8 1 0 4.150853 0.528087 -0.558962 9 1 0 2.269719 2.161902 -0.697959 10 6 0 0.805621 1.895218 1.568403 11 6 0 -0.179194 -0.964769 1.787454 12 1 0 1.119713 -2.491379 0.024024 13 1 0 3.499939 -1.971407 -0.187848 14 1 0 -0.660414 -0.328292 2.516506 15 16 0 0.636991 -0.830215 -1.768693 16 8 0 1.362807 -1.547561 -2.811608 17 8 0 1.152983 0.775458 -1.636346 18 1 0 0.197465 1.766945 2.453658 19 1 0 -0.471417 -2.000121 1.876741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508253 0.000000 3 C 2.461556 1.529973 0.000000 4 C 2.861997 2.497487 1.485011 0.000000 5 C 2.408271 2.636995 2.489150 1.508026 0.000000 6 C 1.342517 2.407220 2.822744 2.473692 1.496511 7 H 3.895391 2.776196 2.129724 3.501968 4.612740 8 H 1.079781 2.238353 3.319413 3.888064 3.442849 9 H 2.214365 1.105522 2.231517 3.485263 3.741872 10 C 3.542184 2.510591 1.333049 2.509116 3.765689 11 C 4.151552 3.775191 2.502596 1.335794 2.494605 12 H 3.359301 3.742656 3.466058 2.195736 1.106417 13 H 2.161085 3.446035 3.844160 3.337582 2.226321 14 H 4.840166 4.266598 2.799244 2.131080 3.498506 15 S 3.008368 2.684076 3.083748 2.669363 1.874818 16 O 3.423998 3.577237 4.318740 3.892547 2.679456 17 O 2.414223 1.449759 2.377827 2.866488 2.666099 18 H 4.433934 3.518120 2.131224 2.815508 4.262728 19 H 4.800410 4.625078 3.498001 2.133533 2.771256 6 7 8 9 10 6 C 0.000000 7 H 4.690875 0.000000 8 H 2.162384 4.328760 0.000000 9 H 3.374898 2.523891 2.495463 0.000000 10 C 4.059306 1.081482 4.193484 2.711291 0.000000 11 C 3.614777 4.112664 5.146221 4.685138 3.032716 12 H 2.181242 5.585933 4.317969 4.847350 4.661116 13 H 1.083528 5.664087 2.609384 4.342568 5.029369 14 H 4.503878 3.864391 5.774096 5.011939 2.827041 15 S 2.675546 4.948721 3.956724 3.572819 4.311918 16 O 2.980801 6.159151 4.141972 4.364644 5.598901 17 O 2.891391 3.736723 3.195180 2.012436 3.412469 18 H 4.744041 1.803536 5.122492 3.792481 1.081658 19 H 3.997832 5.191029 5.804297 5.609397 4.110908 11 12 13 14 15 11 C 0.000000 12 H 2.669717 0.000000 13 H 4.295481 2.445555 0.000000 14 H 1.080830 3.749703 5.227036 0.000000 15 S 3.651087 2.491248 3.463793 4.505343 0.000000 16 O 4.885569 2.998449 3.410440 5.828280 1.459132 17 O 4.065155 3.664718 3.892508 4.663996 1.691730 18 H 2.836892 4.988686 5.644392 2.264934 4.976612 19 H 1.079500 2.491103 4.476050 1.800009 3.985779 16 17 18 19 16 O 0.000000 17 O 2.611835 0.000000 18 H 6.329850 4.315576 0.000000 19 H 5.054681 4.762803 3.869240 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 -0.174135 -1.354082 1.337391 2 6 0 0.399250 -1.455064 -0.053961 3 6 0 1.528413 -0.430625 -0.181759 4 6 0 1.073468 0.939658 0.165525 5 6 0 -0.336679 0.962471 0.699480 6 6 0 -0.539067 -0.118387 1.714531 7 1 0 3.052478 -1.782483 -0.802588 8 1 0 -0.275621 -2.254328 1.924915 9 1 0 0.664419 -2.478927 -0.375783 10 6 0 2.761816 -0.770301 -0.556404 11 6 0 1.801985 2.049165 0.015178 12 1 0 -0.652938 1.959371 1.060490 13 1 0 -0.992321 0.143626 2.663184 14 1 0 2.810151 2.050462 -0.374427 15 16 0 -1.374697 0.428564 -0.767627 16 8 0 -2.734353 0.257228 -0.266581 17 8 0 -0.606887 -1.057754 -1.019172 18 1 0 3.575993 -0.063773 -0.645389 19 1 0 1.452606 3.036231 0.277771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706138 0.9790136 0.8635369 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 351.2903496254 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003989 0.001163 0.000779 Ang= -0.48 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) = -0.340158566270E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9990 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 -0.000286689 0.000833685 -0.000229294 2 6 -0.001066454 -0.000969787 -0.000764913 3 6 -0.000100473 0.000596538 0.000140067 4 6 -0.000403065 -0.000289251 -0.000998303 5 6 0.001497428 -0.001249277 0.002844818 6 6 -0.001214866 -0.000503266 -0.000393875 7 1 -0.000038654 -0.000060663 -0.000069954 8 1 0.000243520 -0.000446121 0.000013839 9 1 0.000226452 0.001114673 0.000150425 10 6 0.000061490 -0.000257612 0.000062866 11 6 0.000289637 0.000278548 0.000225152 12 1 -0.000192395 0.000626055 -0.000529810 13 1 0.000263567 0.000255584 -0.000175128 14 1 -0.000067229 0.000008621 -0.000044153 15 16 0.000234479 -0.002043830 -0.002107108 16 8 -0.001174291 0.001060449 0.001168134 17 8 0.001757364 0.001177634 0.000830252 18 1 0.000010937 -0.000023451 -0.000052015 19 1 -0.000040758 -0.000108531 -0.000071000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844818 RMS 0.000831198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940395 RMS 0.000365706 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -1.89D-04 DEPred=-1.47D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 4.0363D+00 2.1781D-01 Trust test= 1.29D+00 RLast= 7.26D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01147 0.01448 0.01790 0.01996 0.02052 Eigenvalues --- 0.02552 0.02833 0.02837 0.02843 0.02935 Eigenvalues --- 0.02942 0.04001 0.04987 0.05780 0.06494 Eigenvalues --- 0.07617 0.08140 0.11220 0.12259 0.13268 Eigenvalues --- 0.13285 0.15322 0.15990 0.15998 0.16001 Eigenvalues --- 0.16014 0.16031 0.17843 0.20880 0.21295 Eigenvalues --- 0.24861 0.25094 0.29789 0.30735 0.32506 Eigenvalues --- 0.33620 0.34894 0.35017 0.35649 0.35922 Eigenvalues --- 0.35937 0.35952 0.36023 0.36672 0.39652 Eigenvalues --- 0.46785 0.49504 0.56365 0.58976 0.65962 Eigenvalues --- 1.11220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.90572124D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43477 -0.43477 Iteration 1 RMS(Cart)= 0.00543210 RMS(Int)= 0.00002642 Iteration 2 RMS(Cart)= 0.00002673 RMS(Int)= 0.00001618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85019 -0.00011 -0.00295 0.00016 -0.00279 2.84739 R2 2.53699 0.00047 0.00028 0.00064 0.00093 2.53792 R3 2.04049 0.00007 0.00066 0.00003 0.00069 2.04118 R4 2.89123 0.00006 -0.00052 0.00035 -0.00016 2.89107 R5 2.08913 0.00109 0.00169 0.00220 0.00388 2.09302 R6 2.73965 -0.00120 0.00098 -0.00281 -0.00183 2.73782 R7 2.80626 0.00036 0.00067 0.00022 0.00089 2.80716 R8 2.51910 -0.00030 -0.00011 -0.00021 -0.00033 2.51877 R9 2.84976 -0.00029 0.00088 -0.00120 -0.00033 2.84943 R10 2.52429 -0.00010 -0.00083 0.00052 -0.00031 2.52397 R11 2.82800 -0.00072 -0.00070 -0.00163 -0.00232 2.82568 R12 2.09083 -0.00064 0.00070 -0.00209 -0.00139 2.08943 R13 3.54289 0.00088 0.00203 0.00442 0.00644 3.54933 R14 2.04757 -0.00004 0.00034 -0.00012 0.00022 2.04779 R15 2.04371 -0.00006 -0.00019 -0.00006 -0.00025 2.04346 R16 2.04404 -0.00005 -0.00005 -0.00010 -0.00015 2.04389 R17 2.04247 0.00001 0.00000 0.00003 0.00003 2.04250 R18 2.03996 0.00011 -0.00030 0.00044 0.00014 2.04010 R19 2.75736 -0.00194 -0.00149 -0.00143 -0.00292 2.75445 R20 3.19691 0.00130 0.00750 -0.00114 0.00635 3.20325 A1 2.00878 0.00010 0.00092 0.00018 0.00107 2.00985 A2 2.07356 0.00046 0.00240 0.00237 0.00476 2.07832 A3 2.20060 -0.00056 -0.00340 -0.00256 -0.00597 2.19464 A4 1.88893 -0.00003 0.00282 0.00029 0.00309 1.89202 A5 2.00615 0.00018 0.00340 -0.00023 0.00315 2.00930 A6 1.90921 -0.00026 -0.00169 -0.00266 -0.00435 1.90486 A7 2.00290 -0.00007 0.00095 -0.00236 -0.00146 2.00144 A8 1.84739 0.00007 -0.00062 0.00119 0.00059 1.84798 A9 1.79924 0.00009 -0.00578 0.00393 -0.00184 1.79740 A10 1.95219 -0.00001 0.00128 0.00007 0.00134 1.95353 A11 2.13616 0.00019 0.00047 0.00042 0.00090 2.13705 A12 2.19482 -0.00018 -0.00176 -0.00048 -0.00224 2.19258 A13 1.96409 0.00024 -0.00084 0.00137 0.00050 1.96460 A14 2.18099 -0.00029 -0.00016 -0.00131 -0.00145 2.17954 A15 2.13799 0.00005 0.00099 -0.00004 0.00096 2.13896 A16 1.93446 0.00016 0.00368 0.00174 0.00537 1.93983 A17 1.97844 0.00017 -0.00098 0.00269 0.00167 1.98011 A18 1.80940 -0.00022 -0.00419 -0.00253 -0.00673 1.80267 A19 1.97229 0.00026 0.00116 0.00302 0.00416 1.97644 A20 1.82370 -0.00034 -0.00051 -0.00302 -0.00350 1.82020 A21 1.93228 -0.00013 0.00042 -0.00298 -0.00256 1.92972 A22 2.02359 0.00022 0.00043 0.00130 0.00171 2.02530 A23 2.19227 -0.00050 -0.00320 -0.00224 -0.00544 2.18683 A24 2.06663 0.00029 0.00266 0.00097 0.00363 2.07026 A25 2.15452 -0.00005 -0.00029 -0.00019 -0.00048 2.15403 A26 2.15691 -0.00001 -0.00011 0.00003 -0.00009 2.15682 A27 1.97176 0.00006 0.00040 0.00017 0.00057 1.97233 A28 2.15350 0.00005 -0.00020 0.00046 0.00025 2.15375 A29 2.15986 -0.00008 -0.00001 -0.00043 -0.00044 2.15942 A30 1.96978 0.00003 0.00019 0.00004 0.00022 1.97000 A31 1.85526 0.00041 0.00181 0.00152 0.00333 1.85860 A32 1.68632 -0.00035 0.00005 0.00028 0.00029 1.68661 A33 1.95068 0.00000 -0.00576 0.00186 -0.00389 1.94679 A34 2.04515 0.00032 -0.00199 0.00148 -0.00054 2.04461 D1 0.91447 -0.00022 -0.00275 0.00067 -0.00209 0.91238 D2 -3.10415 -0.00019 0.00369 -0.00251 0.00122 -3.10293 D3 -1.09054 -0.00014 -0.00266 0.00049 -0.00216 -1.09270 D4 -2.24927 -0.00016 -0.00729 -0.00034 -0.00768 -2.25695 D5 0.01530 -0.00013 -0.00086 -0.00352 -0.00437 0.01093 D6 2.02891 -0.00009 -0.00720 -0.00052 -0.00775 2.02116 D7 0.01072 -0.00016 -0.00130 -0.00417 -0.00547 0.00525 D8 3.11160 0.00000 -0.00497 -0.00313 -0.00807 3.10352 D9 -3.10686 -0.00023 0.00358 -0.00315 0.00038 -3.10648 D10 -0.00598 -0.00007 -0.00009 -0.00211 -0.00222 -0.00820 D11 -0.95333 0.00031 0.00258 0.00166 0.00425 -0.94908 D12 2.18238 0.00025 0.00180 0.00165 0.00345 2.18584 D13 3.06348 0.00014 -0.00523 0.00364 -0.00159 3.06189 D14 -0.08399 0.00008 -0.00601 0.00363 -0.00238 -0.08638 D15 1.09189 0.00002 0.00168 -0.00067 0.00101 1.09290 D16 -2.05559 -0.00003 0.00090 -0.00067 0.00021 -2.05537 D17 0.90219 0.00006 0.00587 0.00424 0.01008 0.91228 D18 -1.12935 0.00019 0.00373 0.00457 0.00830 -1.12104 D19 3.04443 0.00019 0.00569 0.00487 0.01056 3.05499 D20 0.10874 0.00015 0.00103 0.00026 0.00129 0.11003 D21 -3.01716 0.00001 0.00159 -0.00152 0.00007 -3.01709 D22 -3.02673 0.00021 0.00184 0.00027 0.00210 -3.02463 D23 0.13055 0.00007 0.00240 -0.00151 0.00089 0.13144 D24 0.00815 0.00008 0.00035 0.00250 0.00284 0.01100 D25 -3.13274 0.00002 0.00238 -0.00285 -0.00047 -3.13321 D26 -3.14017 0.00002 -0.00054 0.00249 0.00195 -3.13821 D27 0.00213 -0.00004 0.00150 -0.00286 -0.00136 0.00076 D28 0.79792 -0.00044 -0.00491 -0.00327 -0.00819 0.78973 D29 3.03721 0.00019 -0.00102 0.00457 0.00355 3.04076 D30 -1.14985 -0.00001 -0.00375 0.00076 -0.00296 -1.15281 D31 -2.35892 -0.00030 -0.00547 -0.00155 -0.00703 -2.36595 D32 -0.11962 0.00033 -0.00158 0.00628 0.00470 -0.11492 D33 1.97650 0.00013 -0.00430 0.00248 -0.00181 1.97469 D34 -0.00704 0.00015 -0.00197 0.00587 0.00389 -0.00315 D35 -3.13757 0.00003 0.00112 -0.00232 -0.00120 -3.13877 D36 -3.13145 -0.00001 -0.00134 0.00391 0.00257 -3.12888 D37 0.02121 -0.00013 0.00175 -0.00428 -0.00252 0.01868 D38 -0.89883 0.00049 0.00482 0.00574 0.01058 -0.88825 D39 2.28040 0.00036 0.00833 0.00485 0.01322 2.29362 D40 -3.14145 -0.00009 0.00213 -0.00189 0.00022 -3.14123 D41 0.03778 -0.00022 0.00564 -0.00277 0.00286 0.04064 D42 1.03975 0.00014 0.00131 0.00203 0.00332 1.04307 D43 -2.06420 0.00001 0.00482 0.00114 0.00596 -2.05825 D44 3.01221 0.00000 -0.00010 0.00469 0.00459 3.01679 D45 1.00481 0.00002 0.00560 0.00218 0.00778 1.01259 D46 0.98474 0.00004 -0.00226 0.00500 0.00275 0.98749 D47 -1.02265 0.00007 0.00344 0.00249 0.00594 -1.01672 D48 -1.14375 0.00000 -0.00356 0.00483 0.00126 -1.14248 D49 3.13204 0.00002 0.00213 0.00232 0.00445 3.13650 D50 0.09299 -0.00014 -0.00576 -0.00477 -0.01053 0.08245 D51 -1.83597 -0.00044 -0.00621 -0.00710 -0.01331 -1.84928 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.024777 0.001800 NO RMS Displacement 0.005425 0.001200 NO Predicted change in Energy=-4.313161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150562 0.147211 -0.432181 2 6 0 1.994088 1.110833 -0.498317 3 6 0 1.118464 0.900139 0.738394 4 6 0 0.694141 -0.516092 0.882960 5 6 0 1.348458 -1.422300 -0.129107 6 6 0 2.812283 -1.138300 -0.240614 7 1 0 1.129356 2.914891 1.426924 8 1 0 4.154776 0.522461 -0.564296 9 1 0 2.271068 2.165108 -0.694568 10 6 0 0.802518 1.893894 1.568569 11 6 0 -0.180876 -0.962660 1.787848 12 1 0 1.122500 -2.493173 0.028069 13 1 0 3.506694 -1.969263 -0.200959 14 1 0 -0.666432 -0.323713 2.511872 15 16 0 0.635618 -0.830494 -1.762924 16 8 0 1.352445 -1.546649 -2.810706 17 8 0 1.161209 0.776006 -1.635505 18 1 0 0.191557 1.764276 2.451598 19 1 0 -0.474278 -1.997675 1.878067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506776 0.000000 3 C 2.463041 1.529890 0.000000 4 C 2.864187 2.498935 1.485483 0.000000 5 C 2.408899 2.640060 2.489815 1.507854 0.000000 6 C 1.343008 2.407167 2.825370 2.477112 1.495283 7 H 3.898923 2.776498 2.129182 3.500993 4.613076 8 H 1.080145 2.240336 3.325482 3.892189 3.441933 9 H 2.216814 1.107577 2.232044 3.487711 3.747059 10 C 3.545026 2.510984 1.332877 2.507955 3.765275 11 C 4.154374 3.775764 2.501931 1.335628 2.494965 12 H 3.361026 3.745079 3.466864 2.196174 1.105681 13 H 2.158647 3.444328 3.849610 3.346198 2.227625 14 H 4.843414 4.265857 2.798016 2.131086 3.498778 15 S 3.008609 2.685782 3.079744 2.665140 1.878226 16 O 3.429251 3.580651 4.317132 3.890833 2.684483 17 O 2.408505 1.448790 2.377526 2.868856 2.671487 18 H 4.436980 3.518253 2.130952 2.813058 4.260602 19 H 4.803878 4.626322 3.497572 2.133197 2.771673 6 7 8 9 10 6 C 0.000000 7 H 4.694815 0.000000 8 H 2.159904 4.340719 0.000000 9 H 3.378090 2.523175 2.502721 0.000000 10 C 4.062819 1.081352 4.203281 2.711455 0.000000 11 C 3.620015 4.108817 5.151315 4.685868 3.029034 12 H 2.182484 5.586054 4.317365 4.851906 4.660674 13 H 1.083642 5.670688 2.600137 4.343207 5.036644 14 H 4.510121 3.858824 5.781252 5.010429 2.822307 15 S 2.673956 4.944372 3.956219 3.576271 4.306854 16 O 2.983831 6.157322 4.144952 4.370245 5.596231 17 O 2.887271 3.735547 3.189547 2.011654 3.412392 18 H 4.747753 1.803700 5.132721 3.792544 1.081579 19 H 4.003600 5.187338 5.808990 5.611073 4.107347 11 12 13 14 15 11 C 0.000000 12 H 2.671719 0.000000 13 H 4.308919 2.451799 0.000000 14 H 1.080846 3.751815 5.242354 0.000000 15 S 3.645835 2.491829 3.461157 4.497337 0.000000 16 O 4.882501 3.001237 3.410303 5.822480 1.457590 17 O 4.067370 3.668312 3.885321 4.663731 1.695088 18 H 2.831157 4.986584 5.653805 2.258203 4.969126 19 H 1.079574 2.493534 4.491247 1.800217 3.981330 16 17 18 19 16 O 0.000000 17 O 2.610057 0.000000 18 H 6.324692 4.315242 0.000000 19 H 5.052221 4.765848 3.863231 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 -0.177190 -1.361075 1.332602 2 6 0 0.399893 -1.456893 -0.055982 3 6 0 1.527372 -0.430550 -0.182377 4 6 0 1.073016 0.938987 0.170593 5 6 0 -0.335069 0.960488 0.709535 6 6 0 -0.544737 -0.126985 1.714180 7 1 0 3.052277 -1.776502 -0.812056 8 1 0 -0.286633 -2.261617 1.918912 9 1 0 0.667249 -2.480267 -0.384545 10 6 0 2.760846 -0.766173 -0.559816 11 6 0 1.802476 2.047840 0.021480 12 1 0 -0.652612 1.955881 1.071322 13 1 0 -1.007280 0.123734 2.661530 14 1 0 2.808410 2.049602 -0.373897 15 16 0 -1.370268 0.433891 -0.766537 16 8 0 -2.732539 0.263616 -0.276851 17 8 0 -0.607966 -1.059130 -1.017750 18 1 0 3.573087 -0.057439 -0.647990 19 1 0 1.454185 3.034632 0.286839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6682669 0.9798397 0.8637894 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 351.2693481899 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001807 0.000640 0.000323 Ang= -0.22 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) = -0.340695388947E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9990 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 0.000438007 0.000079982 -0.000071351 2 6 -0.001299334 0.000028560 -0.000824324 3 6 0.000095216 0.000062289 0.000238182 4 6 0.000448034 -0.000069791 -0.000909267 5 6 0.000636519 -0.000539356 0.001437184 6 6 -0.000850231 -0.000119404 -0.000076739 7 1 0.000051629 0.000018730 0.000027340 8 1 -0.000006824 -0.000053842 0.000039292 9 1 0.000249760 0.000194138 0.000415669 10 6 -0.000090976 0.000035408 -0.000068244 11 6 -0.000146119 0.000061731 0.000055068 12 1 0.000013190 0.000426020 -0.000279401 13 1 -0.000019698 -0.000008286 0.000038112 14 1 0.000020708 -0.000027016 0.000027210 15 16 0.000256920 -0.000590406 -0.000922656 16 8 -0.000592640 0.000376677 0.000480017 17 8 0.000721854 0.000230563 0.000328821 18 1 0.000036069 0.000003991 0.000025451 19 1 0.000037917 -0.000109989 0.000039637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437184 RMS 0.000428265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821585 RMS 0.000177063 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -5.37D-05 DEPred=-4.31D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 4.0363D+00 1.3370D-01 Trust test= 1.24D+00 RLast= 4.46D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01135 0.01455 0.01641 0.01995 0.02030 Eigenvalues --- 0.02476 0.02833 0.02838 0.02844 0.02927 Eigenvalues --- 0.03013 0.03915 0.05040 0.05853 0.06248 Eigenvalues --- 0.07670 0.08130 0.11086 0.12191 0.12870 Eigenvalues --- 0.13344 0.15391 0.15989 0.15999 0.16001 Eigenvalues --- 0.16018 0.16039 0.17804 0.21008 0.21085 Eigenvalues --- 0.24949 0.25255 0.28727 0.30757 0.32906 Eigenvalues --- 0.33539 0.34857 0.34995 0.35601 0.35921 Eigenvalues --- 0.35926 0.35956 0.36016 0.36353 0.39984 Eigenvalues --- 0.46983 0.49155 0.56375 0.59703 0.66103 Eigenvalues --- 1.09200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-6.75225944D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53192 -0.68241 0.15050 Iteration 1 RMS(Cart)= 0.00216640 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84739 0.00029 -0.00046 0.00061 0.00015 2.84754 R2 2.53792 0.00022 0.00040 0.00006 0.00045 2.53837 R3 2.04118 -0.00003 0.00014 -0.00010 0.00004 2.04122 R4 2.89107 -0.00010 0.00010 -0.00007 0.00002 2.89109 R5 2.09302 0.00017 0.00148 -0.00014 0.00135 2.09436 R6 2.73782 -0.00050 -0.00131 -0.00144 -0.00275 2.73507 R7 2.80716 0.00004 0.00024 -0.00012 0.00012 2.80728 R8 2.51877 0.00003 -0.00013 0.00011 -0.00002 2.51875 R9 2.84943 -0.00052 -0.00048 -0.00112 -0.00159 2.84784 R10 2.52397 0.00017 0.00012 -0.00003 0.00009 2.52406 R11 2.82568 -0.00066 -0.00099 -0.00082 -0.00182 2.82386 R12 2.08943 -0.00046 -0.00098 -0.00061 -0.00159 2.08784 R13 3.54933 0.00043 0.00272 0.00123 0.00395 3.55329 R14 2.04779 0.00000 0.00000 0.00014 0.00014 2.04793 R15 2.04346 0.00003 -0.00007 0.00010 0.00003 2.04349 R16 2.04389 0.00000 -0.00006 0.00002 -0.00004 2.04385 R17 2.04250 -0.00001 0.00002 -0.00011 -0.00009 2.04241 R18 2.04010 0.00010 0.00018 0.00009 0.00026 2.04036 R19 2.75445 -0.00082 -0.00104 -0.00061 -0.00164 2.75280 R20 3.20325 0.00037 0.00078 0.00144 0.00222 3.20547 A1 2.00985 -0.00011 0.00025 -0.00038 -0.00013 2.00972 A2 2.07832 0.00011 0.00170 0.00005 0.00175 2.08008 A3 2.19464 0.00001 -0.00200 0.00034 -0.00165 2.19299 A4 1.89202 -0.00013 0.00067 -0.00065 0.00003 1.89205 A5 2.00930 -0.00001 0.00050 -0.00118 -0.00067 2.00863 A6 1.90486 -0.00008 -0.00173 -0.00002 -0.00175 1.90310 A7 2.00144 -0.00008 -0.00110 -0.00107 -0.00216 1.99928 A8 1.84798 0.00015 0.00053 0.00170 0.00223 1.85021 A9 1.79740 0.00018 0.00102 0.00167 0.00269 1.80009 A10 1.95353 -0.00015 0.00027 -0.00031 -0.00005 1.95348 A11 2.13705 0.00001 0.00031 -0.00014 0.00017 2.13722 A12 2.19258 0.00014 -0.00058 0.00045 -0.00013 2.19245 A13 1.96460 0.00030 0.00056 0.00052 0.00108 1.96568 A14 2.17954 -0.00009 -0.00072 0.00000 -0.00072 2.17882 A15 2.13896 -0.00021 0.00017 -0.00051 -0.00034 2.13862 A16 1.93983 -0.00001 0.00158 -0.00019 0.00138 1.94122 A17 1.98011 0.00010 0.00123 0.00052 0.00173 1.98184 A18 1.80267 -0.00007 -0.00213 -0.00088 -0.00301 1.79966 A19 1.97644 0.00005 0.00181 0.00036 0.00216 1.97860 A20 1.82020 -0.00004 -0.00168 0.00052 -0.00117 1.81903 A21 1.92972 -0.00006 -0.00151 -0.00046 -0.00196 1.92776 A22 2.02530 0.00017 0.00076 0.00041 0.00118 2.02648 A23 2.18683 -0.00006 -0.00178 0.00008 -0.00170 2.18514 A24 2.07026 -0.00011 0.00101 -0.00047 0.00054 2.07080 A25 2.15403 0.00000 -0.00016 0.00003 -0.00013 2.15390 A26 2.15682 0.00001 -0.00001 0.00008 0.00006 2.15689 A27 1.97233 -0.00001 0.00016 -0.00009 0.00007 1.97240 A28 2.15375 0.00004 0.00020 0.00012 0.00032 2.15407 A29 2.15942 -0.00004 -0.00023 -0.00019 -0.00043 2.15899 A30 1.97000 0.00000 0.00005 0.00003 0.00008 1.97008 A31 1.85860 0.00020 0.00115 0.00076 0.00190 1.86050 A32 1.68661 -0.00016 0.00014 0.00014 0.00027 1.68688 A33 1.94679 0.00011 -0.00007 -0.00022 -0.00030 1.94649 A34 2.04461 0.00014 0.00040 -0.00054 -0.00015 2.04446 D1 0.91238 0.00001 -0.00016 0.00073 0.00057 0.91295 D2 -3.10293 -0.00022 -0.00063 -0.00230 -0.00294 -3.10587 D3 -1.09270 -0.00005 -0.00023 -0.00093 -0.00115 -1.09385 D4 -2.25695 0.00006 -0.00156 0.00116 -0.00040 -2.25734 D5 0.01093 -0.00017 -0.00203 -0.00187 -0.00391 0.00702 D6 2.02116 0.00000 -0.00163 -0.00050 -0.00212 2.01904 D7 0.00525 -0.00006 -0.00246 -0.00062 -0.00308 0.00217 D8 3.10352 0.00002 -0.00257 0.00002 -0.00256 3.10097 D9 -3.10648 -0.00011 -0.00104 -0.00108 -0.00211 -3.10859 D10 -0.00820 -0.00004 -0.00115 -0.00043 -0.00158 -0.00979 D11 -0.94908 0.00003 0.00137 -0.00062 0.00075 -0.94833 D12 2.18584 0.00002 0.00121 -0.00186 -0.00065 2.18519 D13 3.06189 0.00022 0.00097 0.00246 0.00342 3.06531 D14 -0.08638 0.00021 0.00081 0.00121 0.00202 -0.08435 D15 1.09290 -0.00005 -0.00005 -0.00007 -0.00012 1.09278 D16 -2.05537 -0.00006 -0.00020 -0.00132 -0.00152 -2.05689 D17 0.91228 0.00002 0.00333 0.00283 0.00616 0.91844 D18 -1.12104 0.00013 0.00312 0.00269 0.00582 -1.11523 D19 3.05499 0.00007 0.00365 0.00238 0.00602 3.06101 D20 0.11003 0.00012 0.00033 0.00052 0.00085 0.11088 D21 -3.01709 0.00006 -0.00051 -0.00087 -0.00138 -3.01847 D22 -3.02463 0.00013 0.00048 0.00182 0.00230 -3.02233 D23 0.13144 0.00007 -0.00036 0.00043 0.00007 0.13150 D24 0.01100 -0.00004 0.00139 -0.00241 -0.00101 0.00999 D25 -3.13321 0.00004 -0.00107 0.00391 0.00284 -3.13037 D26 -3.13821 -0.00005 0.00123 -0.00383 -0.00261 -3.14082 D27 0.00076 0.00003 -0.00124 0.00249 0.00124 0.00201 D28 0.78973 -0.00007 -0.00266 -0.00023 -0.00289 0.78684 D29 3.04076 0.00008 0.00224 0.00054 0.00279 3.04355 D30 -1.15281 0.00001 -0.00028 -0.00030 -0.00058 -1.15339 D31 -2.36595 -0.00001 -0.00185 0.00113 -0.00072 -2.36667 D32 -0.11492 0.00014 0.00305 0.00190 0.00496 -0.10996 D33 1.97469 0.00007 0.00053 0.00106 0.00159 1.97628 D34 -0.00315 0.00000 0.00276 -0.00311 -0.00035 -0.00350 D35 -3.13877 0.00010 -0.00103 0.00524 0.00422 -3.13455 D36 -3.12888 -0.00007 0.00183 -0.00464 -0.00280 -3.13168 D37 0.01868 0.00002 -0.00195 0.00371 0.00177 0.02045 D38 -0.88825 0.00014 0.00396 0.00038 0.00434 -0.88391 D39 2.29362 0.00007 0.00415 -0.00024 0.00391 2.29753 D40 -3.14123 -0.00003 -0.00062 -0.00048 -0.00111 3.14085 D41 0.04064 -0.00011 -0.00043 -0.00110 -0.00154 0.03910 D42 1.04307 0.00003 0.00131 -0.00046 0.00086 1.04393 D43 -2.05825 -0.00004 0.00150 -0.00107 0.00043 -2.05782 D44 3.01679 0.00004 0.00247 0.00175 0.00422 3.02102 D45 1.01259 -0.00007 0.00220 0.00173 0.00394 1.01652 D46 0.98749 0.00009 0.00224 0.00211 0.00435 0.99184 D47 -1.01672 -0.00001 0.00197 0.00210 0.00406 -1.01265 D48 -1.14248 0.00008 0.00191 0.00162 0.00352 -1.13896 D49 3.13650 -0.00002 0.00163 0.00160 0.00324 3.13973 D50 0.08245 -0.00011 -0.00361 -0.00315 -0.00677 0.07568 D51 -1.84928 -0.00028 -0.00493 -0.00400 -0.00893 -1.85820 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.012648 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-1.002867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150722 0.147666 -0.431186 2 6 0 1.994140 1.111188 -0.498642 3 6 0 1.117141 0.900452 0.737098 4 6 0 0.693675 -0.516092 0.881766 5 6 0 1.349644 -1.423216 -0.127151 6 6 0 2.812131 -1.138158 -0.240600 7 1 0 1.128761 2.914674 1.426936 8 1 0 4.155710 0.521238 -0.562345 9 1 0 2.272368 2.166544 -0.691305 10 6 0 0.800624 1.893913 1.567387 11 6 0 -0.181136 -0.962278 1.787114 12 1 0 1.122530 -2.493287 0.027892 13 1 0 3.507750 -1.968293 -0.202747 14 1 0 -0.666556 -0.323334 2.511160 15 16 0 0.635159 -0.830079 -1.762173 16 8 0 1.345752 -1.548072 -2.811732 17 8 0 1.166237 0.776074 -1.637525 18 1 0 0.190793 1.763667 2.451078 19 1 0 -0.471295 -1.998108 1.880099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506853 0.000000 3 C 2.463134 1.529900 0.000000 4 C 2.863826 2.498955 1.485546 0.000000 5 C 2.409147 2.641323 2.490063 1.507011 0.000000 6 C 1.343247 2.407334 2.825742 2.476798 1.494322 7 H 3.898368 2.776561 2.129109 3.500952 4.613162 8 H 1.080166 2.241536 3.326448 3.891939 3.441555 9 H 2.216987 1.108289 2.231116 3.487601 3.749142 10 C 3.544945 2.511099 1.332864 2.507915 3.765133 11 C 4.153806 3.775681 2.501563 1.335676 2.494025 12 H 3.361391 3.745555 3.467054 2.195978 1.104840 13 H 2.157994 3.444093 3.850717 3.347249 2.227161 14 H 4.842608 4.265685 2.797592 2.131269 3.497926 15 S 3.009248 2.685490 3.077889 2.663161 1.880318 16 O 3.435178 3.583637 4.317607 3.890002 2.687486 17 O 2.405895 1.447335 2.378386 2.870512 2.674275 18 H 4.436224 3.518329 2.130959 2.812993 4.259862 19 H 4.802644 4.626500 3.497317 2.133119 2.770446 6 7 8 9 10 6 C 0.000000 7 H 4.694663 0.000000 8 H 2.159240 4.341451 0.000000 9 H 3.378688 2.520810 2.504124 0.000000 10 C 4.063057 1.081367 4.204354 2.709622 0.000000 11 C 3.619697 4.108080 5.150632 4.685272 3.028194 12 H 2.182479 5.586001 4.316934 4.853184 4.660600 13 H 1.083717 5.670875 2.597485 4.343010 5.037712 14 H 4.509699 3.857902 5.780483 5.009247 2.821260 15 S 2.673819 4.943403 3.957262 3.578681 4.305053 16 O 2.988146 6.158693 4.151824 4.376437 5.596527 17 O 2.885248 3.737103 3.187146 2.013024 3.413898 18 H 4.747329 1.803738 5.132729 3.790757 1.081558 19 H 4.002220 5.186614 5.807048 5.611072 4.106506 11 12 13 14 15 11 C 0.000000 12 H 2.671777 0.000000 13 H 4.310393 2.453179 0.000000 14 H 1.080798 3.751818 5.243664 0.000000 15 S 3.644345 2.491610 3.461087 4.495845 0.000000 16 O 4.880976 3.001120 3.414326 5.820871 1.456719 17 O 4.070066 3.669366 3.882374 4.666842 1.696263 18 H 2.830186 4.986143 5.654424 2.257040 4.967541 19 H 1.079714 2.493221 4.491317 1.800342 3.981793 16 17 18 19 16 O 0.000000 17 O 2.610104 0.000000 18 H 6.324454 4.317813 0.000000 19 H 5.051482 4.769830 3.862037 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 -0.174635 -1.361935 1.332890 2 6 0 0.400753 -1.457167 -0.056522 3 6 0 1.526916 -0.429560 -0.184486 4 6 0 1.071674 0.939356 0.170017 5 6 0 -0.334147 0.960495 0.712514 6 6 0 -0.543726 -0.128073 1.714558 7 1 0 3.053158 -1.773988 -0.813930 8 1 0 -0.283353 -2.261624 1.920681 9 1 0 0.672019 -2.480747 -0.383638 10 6 0 2.760497 -0.763714 -0.562833 11 6 0 1.800939 2.048430 0.021164 12 1 0 -0.653450 1.954986 1.072657 13 1 0 -1.007421 0.120177 2.662081 14 1 0 2.806703 2.050874 -0.374508 15 16 0 -1.369802 0.433348 -0.765706 16 8 0 -2.733131 0.266522 -0.280389 17 8 0 -0.610178 -1.062812 -1.014270 18 1 0 3.572371 -0.054424 -0.649645 19 1 0 1.453658 3.034500 0.291060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6673216 0.9800184 0.8637366 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 351.2577053762 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000183 -0.000167 Ang= -0.03 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) = -0.340835217381E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9990 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 0.000471548 -0.000227715 0.000019147 2 6 -0.000673760 0.000359720 -0.000323160 3 6 0.000020711 -0.000082713 0.000151126 4 6 0.000327156 0.000107577 -0.000354758 5 6 0.000217724 -0.000110166 0.000277070 6 6 -0.000318726 0.000049546 0.000029933 7 1 -0.000036476 0.000037494 -0.000016762 8 1 -0.000090957 0.000074373 -0.000006607 9 1 0.000115033 -0.000126688 0.000239244 10 6 0.000136204 0.000008009 0.000046274 11 6 0.000011482 -0.000087772 0.000260216 12 1 0.000043441 0.000086946 -0.000092754 13 1 -0.000053956 -0.000068528 0.000078249 14 1 -0.000070055 0.000000348 -0.000048859 15 16 0.000099478 -0.000128182 -0.000278464 16 8 -0.000229957 0.000082339 0.000158452 17 8 0.000150641 0.000031100 -0.000078202 18 1 -0.000057200 0.000025209 -0.000027139 19 1 -0.000062331 -0.000030898 -0.000033006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673760 RMS 0.000184767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321526 RMS 0.000080696 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -1.40D-05 DEPred=-1.00D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 4.0363D+00 7.5677D-02 Trust test= 1.39D+00 RLast= 2.52D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01132 0.01356 0.01517 0.01974 0.02057 Eigenvalues --- 0.02348 0.02834 0.02838 0.02839 0.02901 Eigenvalues --- 0.03288 0.03980 0.04824 0.05212 0.06493 Eigenvalues --- 0.07800 0.08132 0.11048 0.12028 0.12907 Eigenvalues --- 0.13365 0.15938 0.15998 0.15998 0.16007 Eigenvalues --- 0.16021 0.16092 0.17669 0.20263 0.21060 Eigenvalues --- 0.25039 0.25369 0.29309 0.30755 0.32972 Eigenvalues --- 0.33650 0.34734 0.35001 0.35466 0.35918 Eigenvalues --- 0.35944 0.35963 0.35989 0.36394 0.39542 Eigenvalues --- 0.47064 0.47870 0.56475 0.58036 0.66405 Eigenvalues --- 1.07823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.61190093D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16053 0.04951 -0.35286 0.14282 Iteration 1 RMS(Cart)= 0.00134533 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84754 0.00032 0.00041 0.00042 0.00082 2.84836 R2 2.53837 0.00005 0.00017 -0.00012 0.00005 2.53842 R3 2.04122 -0.00006 -0.00006 -0.00013 -0.00020 2.04102 R4 2.89109 -0.00003 0.00014 0.00001 0.00014 2.89124 R5 2.09436 -0.00013 0.00048 -0.00048 0.00000 2.09436 R6 2.73507 0.00001 -0.00115 0.00002 -0.00113 2.73394 R7 2.80728 -0.00005 -0.00001 -0.00014 -0.00016 2.80712 R8 2.51875 0.00004 -0.00004 0.00003 0.00000 2.51875 R9 2.84784 -0.00013 -0.00061 -0.00012 -0.00073 2.84711 R10 2.52406 0.00024 0.00022 0.00014 0.00036 2.52442 R11 2.82386 -0.00026 -0.00055 -0.00032 -0.00087 2.82299 R12 2.08784 -0.00011 -0.00078 0.00013 -0.00064 2.08720 R13 3.55329 0.00015 0.00132 0.00029 0.00161 3.55490 R14 2.04793 0.00002 -0.00004 0.00015 0.00011 2.04804 R15 2.04349 0.00003 0.00001 0.00005 0.00007 2.04356 R16 2.04385 0.00001 -0.00002 0.00002 0.00000 2.04385 R17 2.04241 0.00000 -0.00001 -0.00004 -0.00005 2.04236 R18 2.04036 0.00004 0.00017 -0.00001 0.00016 2.04053 R19 2.75280 -0.00027 -0.00039 -0.00030 -0.00069 2.75211 R20 3.20547 0.00010 -0.00077 0.00161 0.00084 3.20632 A1 2.00972 -0.00009 -0.00010 -0.00021 -0.00030 2.00942 A2 2.08008 -0.00006 0.00049 -0.00055 -0.00005 2.08002 A3 2.19299 0.00015 -0.00040 0.00075 0.00035 2.19334 A4 1.89205 -0.00009 -0.00027 -0.00024 -0.00051 1.89154 A5 2.00863 -0.00004 -0.00056 -0.00062 -0.00117 2.00746 A6 1.90310 0.00000 -0.00064 0.00011 -0.00053 1.90258 A7 1.99928 -0.00003 -0.00096 -0.00019 -0.00114 1.99813 A8 1.85021 0.00010 0.00069 0.00089 0.00157 1.85178 A9 1.80009 0.00008 0.00194 0.00023 0.00218 1.80227 A10 1.95348 -0.00007 -0.00015 0.00005 -0.00010 1.95338 A11 2.13722 -0.00005 0.00006 -0.00027 -0.00021 2.13701 A12 2.19245 0.00012 0.00009 0.00022 0.00031 2.19276 A13 1.96568 0.00012 0.00056 -0.00005 0.00051 1.96619 A14 2.17882 -0.00001 -0.00037 0.00020 -0.00017 2.17865 A15 2.13862 -0.00011 -0.00018 -0.00016 -0.00034 2.13828 A16 1.94122 -0.00004 0.00014 -0.00020 -0.00005 1.94117 A17 1.98184 0.00004 0.00095 0.00000 0.00095 1.98279 A18 1.79966 -0.00001 -0.00052 -0.00054 -0.00106 1.79860 A19 1.97860 -0.00002 0.00084 -0.00022 0.00062 1.97922 A20 1.81903 0.00007 -0.00075 0.00095 0.00019 1.81922 A21 1.92776 -0.00003 -0.00099 0.00007 -0.00091 1.92685 A22 2.02648 0.00007 0.00041 0.00016 0.00057 2.02705 A23 2.18514 0.00006 -0.00036 0.00031 -0.00005 2.18508 A24 2.07080 -0.00013 -0.00003 -0.00045 -0.00048 2.07033 A25 2.15390 0.00001 -0.00003 0.00005 0.00002 2.15392 A26 2.15689 0.00001 0.00003 0.00003 0.00006 2.15695 A27 1.97240 -0.00002 0.00000 -0.00008 -0.00008 1.97232 A28 2.15407 0.00002 0.00017 0.00002 0.00019 2.15426 A29 2.15899 0.00000 -0.00016 0.00002 -0.00014 2.15885 A30 1.97008 -0.00001 0.00000 -0.00003 -0.00003 1.97005 A31 1.86050 0.00004 0.00041 0.00032 0.00073 1.86123 A32 1.68688 -0.00003 0.00009 0.00017 0.00027 1.68715 A33 1.94649 0.00007 0.00103 -0.00053 0.00049 1.94698 A34 2.04446 -0.00001 0.00052 -0.00082 -0.00030 2.04416 D1 0.91295 0.00005 0.00056 -0.00001 0.00055 0.91350 D2 -3.10587 -0.00010 -0.00143 -0.00099 -0.00243 -3.10830 D3 -1.09385 -0.00002 0.00023 -0.00099 -0.00076 -1.09461 D4 -2.25734 0.00006 0.00072 -0.00007 0.00066 -2.25668 D5 0.00702 -0.00008 -0.00126 -0.00105 -0.00232 0.00470 D6 2.01904 0.00000 0.00040 -0.00106 -0.00065 2.01839 D7 0.00217 0.00000 -0.00122 0.00024 -0.00098 0.00119 D8 3.10097 0.00002 -0.00047 0.00053 0.00005 3.10101 D9 -3.10859 -0.00001 -0.00144 0.00034 -0.00109 -3.10967 D10 -0.00979 0.00000 -0.00069 0.00063 -0.00006 -0.00985 D11 -0.94833 -0.00003 0.00016 -0.00014 0.00002 -0.94831 D12 2.18519 -0.00001 0.00003 -0.00001 0.00002 2.18521 D13 3.06531 0.00012 0.00193 0.00107 0.00300 3.06831 D14 -0.08435 0.00014 0.00180 0.00120 0.00300 -0.08135 D15 1.09278 -0.00003 -0.00036 0.00033 -0.00003 1.09275 D16 -2.05689 -0.00001 -0.00049 0.00047 -0.00002 -2.05691 D17 0.91844 0.00001 0.00118 0.00202 0.00321 0.92165 D18 -1.11523 0.00006 0.00145 0.00178 0.00323 -1.11199 D19 3.06101 0.00001 0.00131 0.00149 0.00280 3.06380 D20 0.11088 0.00005 0.00007 0.00001 0.00008 0.11096 D21 -3.01847 0.00005 -0.00073 0.00097 0.00024 -3.01823 D22 -3.02233 0.00003 0.00021 -0.00013 0.00008 -3.02226 D23 0.13150 0.00004 -0.00059 0.00084 0.00024 0.13175 D24 0.00999 0.00003 0.00032 0.00075 0.00108 0.01106 D25 -3.13037 -0.00006 -0.00043 -0.00093 -0.00136 -3.13173 D26 -3.14082 0.00005 0.00017 0.00091 0.00108 -3.13974 D27 0.00201 -0.00005 -0.00058 -0.00078 -0.00136 0.00065 D28 0.78684 0.00005 -0.00057 0.00031 -0.00026 0.78658 D29 3.04355 0.00002 0.00153 -0.00016 0.00137 3.04492 D30 -1.15339 -0.00001 0.00051 -0.00043 0.00008 -1.15331 D31 -2.36667 0.00005 0.00020 -0.00063 -0.00042 -2.36710 D32 -0.10996 0.00002 0.00230 -0.00110 0.00121 -0.10876 D33 1.97628 -0.00001 0.00129 -0.00136 -0.00008 1.97620 D34 -0.00350 0.00007 0.00141 0.00057 0.00198 -0.00152 D35 -3.13455 -0.00006 0.00006 -0.00137 -0.00131 -3.13587 D36 -3.13168 0.00007 0.00053 0.00163 0.00216 -3.12953 D37 0.02045 -0.00005 -0.00082 -0.00032 -0.00114 0.01931 D38 -0.88391 -0.00001 0.00133 -0.00046 0.00087 -0.88304 D39 2.29753 -0.00004 0.00067 -0.00075 -0.00010 2.29743 D40 3.14085 -0.00001 -0.00083 -0.00010 -0.00093 3.13992 D41 0.03910 -0.00004 -0.00150 -0.00039 -0.00190 0.03721 D42 1.04393 0.00000 0.00040 -0.00068 -0.00027 1.04366 D43 -2.05782 -0.00003 -0.00026 -0.00097 -0.00124 -2.05906 D44 3.02102 0.00005 0.00167 0.00112 0.00280 3.02382 D45 1.01652 -0.00003 0.00043 0.00155 0.00197 1.01850 D46 0.99184 0.00006 0.00202 0.00119 0.00320 0.99504 D47 -1.01265 -0.00001 0.00077 0.00161 0.00238 -1.01028 D48 -1.13896 0.00007 0.00200 0.00084 0.00284 -1.13612 D49 3.13973 -0.00001 0.00076 0.00126 0.00202 -3.14144 D50 0.07568 -0.00007 -0.00141 -0.00228 -0.00369 0.07199 D51 -1.85820 -0.00012 -0.00219 -0.00257 -0.00476 -1.86296 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009626 0.001800 NO RMS Displacement 0.001346 0.001200 NO Predicted change in Energy=-2.930560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151164 0.147807 -0.430863 2 6 0 1.994090 1.111379 -0.498902 3 6 0 1.117350 0.900382 0.737073 4 6 0 0.694638 -0.516288 0.881840 5 6 0 1.350444 -1.423501 -0.126523 6 6 0 2.812335 -1.138017 -0.240505 7 1 0 1.127649 2.915027 1.425822 8 1 0 4.156036 0.521617 -0.561371 9 1 0 2.273641 2.166847 -0.689008 10 6 0 0.800677 1.893974 1.567144 11 6 0 -0.180163 -0.962692 1.787371 12 1 0 1.123106 -2.493345 0.027324 13 1 0 3.507939 -1.968222 -0.202252 14 1 0 -0.667314 -0.323678 2.510150 15 16 0 0.634313 -0.829469 -1.761482 16 8 0 1.340659 -1.549180 -2.812226 17 8 0 1.168225 0.776347 -1.638530 18 1 0 0.190077 1.764071 2.450356 19 1 0 -0.470715 -1.998560 1.879707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507289 0.000000 3 C 2.463097 1.529976 0.000000 4 C 2.863343 2.498864 1.485462 0.000000 5 C 2.409195 2.641696 2.490093 1.506623 0.000000 6 C 1.343273 2.407504 2.825545 2.476055 1.493860 7 H 3.898641 2.776406 2.129149 3.501048 4.613267 8 H 1.080062 2.241814 3.326114 3.891193 3.441500 9 H 2.216576 1.108288 2.230392 3.487123 3.749571 10 C 3.544844 2.511023 1.332863 2.508037 3.765155 11 C 4.153494 3.775737 2.501542 1.335867 2.493611 12 H 3.361344 3.745605 3.467155 2.196027 1.104499 13 H 2.158038 3.444369 3.850472 3.346345 2.226485 14 H 4.842791 4.265777 2.797704 2.131526 3.497571 15 S 3.010009 2.685143 3.077091 2.662494 1.881172 16 O 3.439271 3.585668 4.318304 3.889773 2.688660 17 O 2.405321 1.446738 2.379383 2.871839 2.675575 18 H 4.436414 3.518322 2.130993 2.813336 4.259973 19 H 4.802461 4.626528 3.497346 2.133287 2.769887 6 7 8 9 10 6 C 0.000000 7 H 4.694889 0.000000 8 H 2.159369 4.341483 0.000000 9 H 3.378383 2.519043 2.503294 0.000000 10 C 4.062922 1.081403 4.203852 2.708192 0.000000 11 C 3.619125 4.108259 5.149989 4.684829 3.028380 12 H 2.182233 5.586260 4.316854 4.853273 4.660855 13 H 1.083775 5.671201 2.597748 4.342720 5.037517 14 H 4.509679 3.858351 5.780439 5.008647 2.821744 15 S 2.674389 4.942017 3.958312 3.579875 4.304018 16 O 2.991427 6.159186 4.157030 4.380339 5.596944 17 O 2.884850 3.737091 3.186247 2.014206 3.414752 18 H 4.747535 1.803721 5.132545 3.789336 1.081558 19 H 4.001781 5.186918 5.806632 5.610740 4.106818 11 12 13 14 15 11 C 0.000000 12 H 2.671923 0.000000 13 H 4.309499 2.452730 0.000000 14 H 1.080770 3.751997 5.243508 0.000000 15 S 3.643553 2.491432 3.462035 4.494096 0.000000 16 O 4.879873 3.000304 3.418284 5.819064 1.456356 17 O 4.071757 3.669877 3.881986 4.668063 1.696710 18 H 2.830523 4.986704 5.654603 2.257740 4.966223 19 H 1.079801 2.493271 4.490563 1.800372 3.980719 16 17 18 19 16 O 0.000000 17 O 2.610627 0.000000 18 H 6.324258 4.318722 0.000000 19 H 5.049481 4.771187 3.862600 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 -0.172560 -1.362579 1.333416 2 6 0 0.401560 -1.457176 -0.057037 3 6 0 1.526935 -0.428622 -0.185230 4 6 0 1.070848 0.939621 0.170427 5 6 0 -0.334154 0.960011 0.713995 6 6 0 -0.542445 -0.128958 1.715184 7 1 0 3.053187 -1.771768 -0.817520 8 1 0 -0.279536 -2.262334 1.921235 9 1 0 0.675410 -2.480612 -0.382439 10 6 0 2.760399 -0.761919 -0.564711 11 6 0 1.799269 2.049453 0.021381 12 1 0 -0.654835 1.953835 1.073713 13 1 0 -1.005363 0.119037 2.663220 14 1 0 2.803977 2.053229 -0.376880 15 16 0 -1.369684 0.432552 -0.765287 16 8 0 -2.733693 0.268085 -0.282171 17 8 0 -0.611246 -1.064899 -1.012753 18 1 0 3.571567 -0.051998 -0.652952 19 1 0 1.450939 3.035306 0.291066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6664461 0.9800539 0.8637242 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 351.2435563655 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000170 -0.000229 Ang= -0.03 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) = -0.340870177529E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9990 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 0.000280771 -0.000212385 0.000018736 2 6 -0.000218065 0.000256443 -0.000020597 3 6 0.000005900 -0.000096643 0.000051103 4 6 0.000036087 0.000062644 0.000044992 5 6 0.000048952 0.000073009 -0.000144518 6 6 -0.000018063 0.000045098 0.000041410 7 1 0.000007364 0.000009888 0.000013512 8 1 -0.000069218 0.000069335 -0.000027057 9 1 0.000016949 -0.000135505 0.000061809 10 6 -0.000015780 0.000037224 -0.000036550 11 6 -0.000059809 -0.000020507 -0.000000909 12 1 0.000028283 -0.000052391 -0.000010749 13 1 -0.000021078 -0.000044720 0.000055040 14 1 0.000011965 -0.000005992 0.000004217 15 16 0.000018277 0.000003802 0.000000282 16 8 -0.000063717 -0.000005202 0.000041032 17 8 -0.000002053 0.000009675 -0.000112909 18 1 0.000003590 0.000004095 0.000010877 19 1 0.000009644 0.000002133 0.000010279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280771 RMS 0.000079329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207841 RMS 0.000037532 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -3.50D-06 DEPred=-2.93D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 4.0363D+00 4.1322D-02 Trust test= 1.19D+00 RLast= 1.38D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01100 0.01261 0.01495 0.01946 0.02054 Eigenvalues --- 0.02207 0.02788 0.02834 0.02839 0.02855 Eigenvalues --- 0.03646 0.04001 0.04737 0.05128 0.06333 Eigenvalues --- 0.07650 0.08115 0.11001 0.12253 0.13204 Eigenvalues --- 0.13370 0.15512 0.15969 0.15999 0.16001 Eigenvalues --- 0.16027 0.16056 0.17524 0.20350 0.21099 Eigenvalues --- 0.24906 0.25142 0.29454 0.30632 0.32610 Eigenvalues --- 0.33525 0.34743 0.35045 0.35397 0.35893 Eigenvalues --- 0.35933 0.35951 0.36004 0.36411 0.39585 Eigenvalues --- 0.45540 0.47545 0.56477 0.59125 0.66070 Eigenvalues --- 1.07300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.50804773D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48455 -0.40505 -0.29143 0.28191 -0.06998 Iteration 1 RMS(Cart)= 0.00078895 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84836 0.00021 0.00053 0.00025 0.00078 2.84914 R2 2.53842 -0.00001 -0.00009 0.00000 -0.00009 2.53833 R3 2.04102 -0.00004 -0.00013 -0.00007 -0.00021 2.04082 R4 2.89124 0.00001 0.00002 0.00012 0.00015 2.89138 R5 2.09436 -0.00014 -0.00045 -0.00004 -0.00049 2.09387 R6 2.73394 0.00008 -0.00022 -0.00007 -0.00029 2.73365 R7 2.80712 -0.00005 -0.00015 -0.00007 -0.00022 2.80689 R8 2.51875 0.00003 0.00005 -0.00002 0.00002 2.51877 R9 2.84711 0.00006 -0.00027 0.00029 0.00001 2.84712 R10 2.52442 0.00004 0.00011 0.00000 0.00011 2.52454 R11 2.82299 -0.00001 -0.00019 0.00005 -0.00014 2.82285 R12 2.08720 0.00004 -0.00003 0.00009 0.00006 2.08726 R13 3.55490 0.00000 0.00006 -0.00019 -0.00013 3.55477 R14 2.04804 0.00002 0.00007 0.00001 0.00008 2.04812 R15 2.04356 0.00001 0.00006 -0.00001 0.00004 2.04360 R16 2.04385 0.00001 0.00002 0.00000 0.00002 2.04387 R17 2.04236 -0.00001 -0.00004 0.00000 -0.00003 2.04232 R18 2.04053 0.00000 0.00002 -0.00001 0.00001 2.04054 R19 2.75211 -0.00006 -0.00008 -0.00007 -0.00015 2.75196 R20 3.20632 0.00001 0.00045 -0.00009 0.00036 3.20668 A1 2.00942 -0.00004 -0.00023 -0.00004 -0.00028 2.00915 A2 2.08002 -0.00007 -0.00051 -0.00024 -0.00075 2.07927 A3 2.19334 0.00012 0.00076 0.00028 0.00103 2.19437 A4 1.89154 -0.00002 -0.00044 0.00024 -0.00021 1.89133 A5 2.00746 -0.00003 -0.00074 -0.00009 -0.00084 2.00662 A6 1.90258 0.00002 0.00026 -0.00024 0.00001 1.90259 A7 1.99813 0.00000 -0.00026 0.00002 -0.00025 1.99788 A8 1.85178 0.00002 0.00071 -0.00005 0.00067 1.85245 A9 1.80227 0.00001 0.00073 0.00009 0.00082 1.80309 A10 1.95338 -0.00001 -0.00013 0.00015 0.00002 1.95340 A11 2.13701 -0.00004 -0.00020 -0.00009 -0.00030 2.13672 A12 2.19276 0.00005 0.00033 -0.00005 0.00028 2.19304 A13 1.96619 0.00000 0.00009 -0.00018 -0.00009 1.96610 A14 2.17865 0.00001 0.00014 0.00000 0.00015 2.17879 A15 2.13828 -0.00002 -0.00024 0.00018 -0.00006 2.13822 A16 1.94117 0.00000 -0.00046 0.00019 -0.00026 1.94090 A17 1.98279 0.00000 0.00009 0.00015 0.00024 1.98303 A18 1.79860 -0.00001 0.00000 -0.00027 -0.00027 1.79833 A19 1.97922 -0.00004 -0.00022 -0.00013 -0.00034 1.97887 A20 1.81922 0.00007 0.00066 0.00020 0.00086 1.82008 A21 1.92685 -0.00001 0.00001 -0.00017 -0.00016 1.92669 A22 2.02705 0.00000 0.00008 -0.00002 0.00005 2.02710 A23 2.18508 0.00005 0.00048 0.00002 0.00050 2.18558 A24 2.07033 -0.00005 -0.00053 0.00001 -0.00053 2.06980 A25 2.15392 0.00001 0.00005 0.00003 0.00008 2.15400 A26 2.15695 0.00000 0.00004 -0.00001 0.00002 2.15697 A27 1.97232 -0.00001 -0.00009 -0.00001 -0.00010 1.97222 A28 2.15426 0.00000 0.00003 -0.00002 0.00001 2.15428 A29 2.15885 0.00000 -0.00001 0.00001 0.00000 2.15885 A30 1.97005 0.00000 -0.00003 0.00001 -0.00001 1.97004 A31 1.86123 -0.00002 0.00009 -0.00005 0.00004 1.86127 A32 1.68715 0.00001 0.00010 0.00008 0.00018 1.68733 A33 1.94698 0.00002 0.00011 0.00032 0.00043 1.94741 A34 2.04416 -0.00004 -0.00036 -0.00002 -0.00038 2.04378 D1 0.91350 0.00002 0.00031 -0.00031 0.00000 0.91350 D2 -3.10830 -0.00002 -0.00107 -0.00015 -0.00122 -3.10952 D3 -1.09461 -0.00001 -0.00043 -0.00025 -0.00068 -1.09529 D4 -2.25668 0.00002 0.00074 -0.00054 0.00020 -2.25649 D5 0.00470 -0.00001 -0.00065 -0.00038 -0.00102 0.00368 D6 2.01839 -0.00001 0.00000 -0.00048 -0.00049 2.01790 D7 0.00119 0.00002 0.00023 0.00012 0.00035 0.00153 D8 3.10101 0.00001 0.00073 0.00038 0.00112 3.10213 D9 -3.10967 0.00002 -0.00020 0.00037 0.00017 -3.10950 D10 -0.00985 0.00002 0.00030 0.00064 0.00094 -0.00891 D11 -0.94831 -0.00002 -0.00042 0.00037 -0.00005 -0.94836 D12 2.18521 -0.00002 -0.00048 0.00056 0.00008 2.18529 D13 3.06831 0.00003 0.00122 0.00027 0.00149 3.06981 D14 -0.08135 0.00004 0.00115 0.00046 0.00161 -0.07974 D15 1.09275 0.00001 0.00003 0.00018 0.00021 1.09296 D16 -2.05691 0.00001 -0.00003 0.00037 0.00033 -2.05658 D17 0.92165 0.00002 0.00085 0.00071 0.00157 0.92322 D18 -1.11199 0.00001 0.00087 0.00058 0.00145 -1.11054 D19 3.06380 -0.00001 0.00051 0.00053 0.00105 3.06485 D20 0.11096 0.00001 0.00000 -0.00029 -0.00029 0.11066 D21 -3.01823 0.00001 0.00025 -0.00028 -0.00003 -3.01825 D22 -3.02226 0.00001 0.00007 -0.00049 -0.00042 -3.02267 D23 0.13175 0.00001 0.00032 -0.00047 -0.00015 0.13160 D24 0.01106 -0.00001 -0.00011 -0.00022 -0.00032 0.01074 D25 -3.13173 0.00000 0.00005 0.00007 0.00012 -3.13160 D26 -3.13974 -0.00001 -0.00019 0.00000 -0.00019 -3.13993 D27 0.00065 0.00001 -0.00003 0.00029 0.00026 0.00091 D28 0.78658 0.00005 0.00059 0.00017 0.00076 0.78734 D29 3.04492 0.00000 -0.00003 0.00029 0.00026 3.04517 D30 -1.15331 -0.00002 0.00002 0.00000 0.00002 -1.15329 D31 -2.36710 0.00005 0.00035 0.00015 0.00050 -2.36659 D32 -0.10876 -0.00001 -0.00027 0.00027 0.00000 -0.10876 D33 1.97620 -0.00003 -0.00022 -0.00002 -0.00024 1.97596 D34 -0.00152 -0.00001 -0.00021 -0.00017 -0.00039 -0.00190 D35 -3.13587 0.00001 0.00013 0.00005 0.00018 -3.13569 D36 -3.12953 -0.00001 0.00006 -0.00016 -0.00009 -3.12962 D37 0.01931 0.00001 0.00041 0.00007 0.00047 0.01978 D38 -0.88304 -0.00004 -0.00070 -0.00007 -0.00077 -0.88381 D39 2.29743 -0.00004 -0.00120 -0.00032 -0.00151 2.29592 D40 3.13992 -0.00001 -0.00024 -0.00034 -0.00058 3.13934 D41 0.03721 0.00000 -0.00074 -0.00059 -0.00132 0.03589 D42 1.04366 -0.00002 -0.00056 -0.00020 -0.00076 1.04290 D43 -2.05906 -0.00002 -0.00105 -0.00044 -0.00149 -2.06055 D44 3.02382 0.00004 0.00070 0.00100 0.00171 3.02552 D45 1.01850 0.00002 0.00052 0.00064 0.00116 1.01966 D46 0.99504 0.00002 0.00095 0.00082 0.00178 0.99682 D47 -1.01028 -0.00001 0.00077 0.00046 0.00123 -1.00904 D48 -1.13612 0.00003 0.00082 0.00094 0.00176 -1.13436 D49 -3.14144 0.00001 0.00063 0.00058 0.00121 -3.14023 D50 0.07199 -0.00004 -0.00102 -0.00078 -0.00180 0.07020 D51 -1.86296 -0.00003 -0.00120 -0.00085 -0.00204 -1.86500 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004853 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-5.742008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151548 0.147754 -0.430632 2 6 0 1.994054 1.111438 -0.499062 3 6 0 1.117260 0.900289 0.736947 4 6 0 0.694830 -0.516338 0.881737 5 6 0 1.350595 -1.423302 -0.126888 6 6 0 2.812491 -1.137938 -0.240133 7 1 0 1.127508 2.915164 1.425262 8 1 0 4.156018 0.522409 -0.560911 9 1 0 2.274436 2.166613 -0.688060 10 6 0 0.800461 1.894125 1.566697 11 6 0 -0.179919 -0.963072 1.787244 12 1 0 1.123451 -2.493282 0.026525 13 1 0 3.507665 -1.968497 -0.200521 14 1 0 -0.667004 -0.324327 2.510277 15 16 0 0.633743 -0.828878 -1.761308 16 8 0 1.338090 -1.549787 -2.812460 17 8 0 1.169030 0.776746 -1.639205 18 1 0 0.189965 1.764439 2.450025 19 1 0 -0.470072 -1.999058 1.879589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507701 0.000000 3 C 2.463306 1.530055 0.000000 4 C 2.863354 2.498849 1.485344 0.000000 5 C 2.409131 2.641489 2.489926 1.506631 0.000000 6 C 1.343225 2.407608 2.825396 2.475776 1.493786 7 H 3.898671 2.776212 2.129226 3.501120 4.613158 8 H 1.079953 2.241623 3.325850 3.891022 3.441594 9 H 2.216164 1.108029 2.230084 3.486782 3.749118 10 C 3.544960 2.510900 1.332875 2.508120 3.765130 11 C 4.153503 3.775837 2.501583 1.335927 2.493629 12 H 3.361138 3.745424 3.467141 2.196226 1.104530 13 H 2.158308 3.444728 3.850041 3.345457 2.226120 14 H 4.842845 4.266002 2.797853 2.131573 3.497584 15 S 3.010623 2.684872 3.076538 2.662161 1.881102 16 O 3.441421 3.586672 4.318556 3.889588 2.688578 17 O 2.405548 1.446586 2.379925 2.872644 2.675871 18 H 4.436533 3.518275 2.131025 2.813603 4.260192 19 H 4.802297 4.626562 3.497352 2.133345 2.769886 6 7 8 9 10 6 C 0.000000 7 H 4.694715 0.000000 8 H 2.159795 4.340742 0.000000 9 H 3.377898 2.518314 2.501984 0.000000 10 C 4.062796 1.081426 4.203342 2.707541 0.000000 11 C 3.618751 4.108663 5.149839 4.684647 3.028756 12 H 2.181954 5.586392 4.316936 4.852837 4.661094 13 H 1.083819 5.670843 2.599011 4.342543 5.037049 14 H 4.509280 3.858993 5.780199 5.008613 2.822291 15 S 2.675151 4.941243 3.958958 3.580042 4.303273 16 O 2.993383 6.159417 4.159830 4.381945 5.597016 17 O 2.885200 3.737047 3.185829 2.014530 3.414995 18 H 4.747461 1.803688 5.132051 3.788712 1.081569 19 H 4.001246 5.187316 5.806423 5.610522 4.107192 11 12 13 14 15 11 C 0.000000 12 H 2.672162 0.000000 13 H 4.308174 2.451821 0.000000 14 H 1.080751 3.752215 5.242097 0.000000 15 S 3.643113 2.491265 3.463266 4.493657 0.000000 16 O 4.879126 2.999348 3.421198 5.818392 1.456275 17 O 4.072737 3.670126 3.882704 4.669217 1.696900 18 H 2.831150 4.987278 5.653966 2.258533 4.965637 19 H 1.079807 2.493475 4.488895 1.800354 3.980434 16 17 18 19 16 O 0.000000 17 O 2.611104 0.000000 18 H 6.324242 4.319249 0.000000 19 H 5.048427 4.772175 3.863283 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 -0.171452 -1.362836 1.334065 2 6 0 0.401952 -1.457129 -0.057150 3 6 0 1.526883 -0.428014 -0.185685 4 6 0 1.070441 0.939865 0.170423 5 6 0 -0.334469 0.959490 0.714278 6 6 0 -0.541408 -0.129291 1.715841 7 1 0 3.053105 -1.770867 -0.818929 8 1 0 -0.277233 -2.263003 1.921270 9 1 0 0.676736 -2.480377 -0.381471 10 6 0 2.760173 -0.761068 -0.565986 11 6 0 1.798232 2.050176 0.021331 12 1 0 -0.655838 1.953049 1.074210 13 1 0 -1.002960 0.119417 2.664407 14 1 0 2.802875 2.054567 -0.377038 15 16 0 -1.369604 0.432003 -0.765181 16 8 0 -2.733952 0.268971 -0.282778 17 8 0 -0.611787 -1.066060 -1.012142 18 1 0 3.571242 -0.051047 -0.654471 19 1 0 1.449544 3.035757 0.291570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6658143 0.9800728 0.8637580 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 351.2338681184 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000113 -0.000126 Ang= 0.02 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) = -0.340879022474E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 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 0.000060641 -0.000092060 0.000008316 2 6 -0.000029009 0.000054721 0.000062383 3 6 0.000008215 -0.000020421 -0.000023055 4 6 -0.000073714 -0.000014322 0.000100274 5 6 -0.000008373 0.000062194 -0.000102554 6 6 0.000057238 0.000022673 0.000019543 7 1 -0.000003370 -0.000001879 0.000001123 8 1 -0.000016598 0.000012752 -0.000017494 9 1 -0.000010098 -0.000015402 -0.000016253 10 6 -0.000001387 0.000013624 -0.000002546 11 6 0.000021578 0.000001127 -0.000020663 12 1 0.000002546 -0.000042045 0.000000356 13 1 0.000004212 0.000001453 0.000013910 14 1 0.000003173 0.000002446 -0.000000652 15 16 -0.000003825 0.000018037 0.000024393 16 8 -0.000015199 -0.000001030 0.000006945 17 8 0.000002691 -0.000010368 -0.000052849 18 1 -0.000001328 0.000000100 0.000001679 19 1 0.000002608 0.000008400 -0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102554 RMS 0.000033497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064725 RMS 0.000014831 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -8.84D-07 DEPred=-5.74D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.34D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00938 0.01234 0.01496 0.01847 0.02032 Eigenvalues --- 0.02229 0.02692 0.02834 0.02839 0.02846 Eigenvalues --- 0.03825 0.03930 0.05022 0.05402 0.06041 Eigenvalues --- 0.07549 0.08054 0.10974 0.12142 0.12788 Eigenvalues --- 0.13312 0.14988 0.15960 0.15999 0.16000 Eigenvalues --- 0.16023 0.16064 0.17529 0.20615 0.21067 Eigenvalues --- 0.24731 0.25203 0.28777 0.30644 0.32919 Eigenvalues --- 0.33569 0.34862 0.34932 0.35679 0.35760 Eigenvalues --- 0.35924 0.35956 0.36037 0.36112 0.39745 Eigenvalues --- 0.44885 0.47675 0.56520 0.60316 0.65829 Eigenvalues --- 1.07282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.26663479D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53773 -0.61696 0.01392 0.10842 -0.04311 Iteration 1 RMS(Cart)= 0.00047309 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 0.00006 0.00022 0.00004 0.00027 2.84941 R2 2.53833 -0.00004 -0.00004 -0.00006 -0.00011 2.53822 R3 2.04082 -0.00001 -0.00007 0.00000 -0.00007 2.04075 R4 2.89138 0.00000 0.00006 -0.00004 0.00002 2.89140 R5 2.09387 -0.00001 -0.00018 0.00007 -0.00011 2.09376 R6 2.73365 0.00003 0.00004 -0.00002 0.00002 2.73367 R7 2.80689 0.00000 -0.00008 0.00007 0.00000 2.80689 R8 2.51877 0.00001 0.00000 0.00003 0.00003 2.51880 R9 2.84712 0.00005 0.00016 -0.00006 0.00009 2.84721 R10 2.52454 -0.00004 0.00001 -0.00009 -0.00007 2.52446 R11 2.82285 0.00005 0.00001 0.00004 0.00005 2.82290 R12 2.08726 0.00004 0.00013 0.00001 0.00014 2.08740 R13 3.55477 -0.00001 -0.00018 0.00008 -0.00010 3.55467 R14 2.04812 0.00000 0.00004 -0.00002 0.00002 2.04814 R15 2.04360 0.00000 0.00001 -0.00001 0.00000 2.04360 R16 2.04387 0.00000 0.00001 0.00001 0.00001 2.04388 R17 2.04232 0.00000 -0.00001 0.00000 0.00000 2.04232 R18 2.04054 -0.00001 -0.00002 -0.00001 -0.00003 2.04051 R19 2.75196 -0.00001 -0.00005 -0.00001 -0.00006 2.75190 R20 3.20668 -0.00002 0.00025 -0.00017 0.00009 3.20676 A1 2.00915 0.00000 -0.00007 0.00000 -0.00008 2.00907 A2 2.07927 -0.00002 -0.00031 0.00002 -0.00029 2.07898 A3 2.19437 0.00002 0.00038 -0.00001 0.00036 2.19474 A4 1.89133 0.00001 0.00006 0.00001 0.00007 1.89140 A5 2.00662 0.00000 -0.00018 0.00008 -0.00010 2.00652 A6 1.90259 0.00000 -0.00002 -0.00005 -0.00008 1.90251 A7 1.99788 0.00001 0.00003 0.00002 0.00006 1.99793 A8 1.85245 0.00000 0.00011 0.00002 0.00014 1.85259 A9 1.80309 -0.00001 0.00002 -0.00010 -0.00008 1.80301 A10 1.95340 0.00001 0.00008 0.00005 0.00013 1.95353 A11 2.13672 -0.00001 -0.00012 -0.00003 -0.00014 2.13657 A12 2.19304 0.00000 0.00004 -0.00002 0.00001 2.19305 A13 1.96610 -0.00003 -0.00014 -0.00008 -0.00022 1.96588 A14 2.17879 0.00001 0.00008 0.00006 0.00013 2.17892 A15 2.13822 0.00001 0.00006 0.00002 0.00008 2.13830 A16 1.94090 0.00001 0.00000 -0.00008 -0.00007 1.94083 A17 1.98303 -0.00001 0.00001 0.00001 0.00002 1.98305 A18 1.79833 0.00000 -0.00016 0.00005 -0.00011 1.79822 A19 1.97887 -0.00001 -0.00020 -0.00001 -0.00021 1.97867 A20 1.82008 0.00002 0.00037 0.00013 0.00050 1.82058 A21 1.92669 0.00000 0.00000 -0.00008 -0.00008 1.92661 A22 2.02710 -0.00001 -0.00002 -0.00002 -0.00004 2.02706 A23 2.18558 0.00000 0.00015 -0.00005 0.00010 2.18568 A24 2.06980 0.00001 -0.00012 0.00007 -0.00005 2.06975 A25 2.15400 0.00000 0.00003 0.00000 0.00003 2.15403 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A27 1.97222 0.00000 -0.00003 0.00000 -0.00003 1.97219 A28 2.15428 0.00000 -0.00002 -0.00001 -0.00003 2.15425 A29 2.15885 0.00000 0.00002 -0.00002 0.00000 2.15885 A30 1.97004 0.00000 0.00000 0.00003 0.00003 1.97007 A31 1.86127 0.00000 -0.00002 -0.00002 -0.00004 1.86123 A32 1.68733 0.00001 0.00007 -0.00002 0.00005 1.68738 A33 1.94741 0.00000 0.00004 0.00009 0.00014 1.94755 A34 2.04378 -0.00001 -0.00020 0.00006 -0.00013 2.04365 D1 0.91350 0.00000 -0.00017 -0.00004 -0.00021 0.91329 D2 -3.10952 0.00001 -0.00022 0.00007 -0.00015 -3.10967 D3 -1.09529 0.00000 -0.00033 -0.00005 -0.00037 -1.09566 D4 -2.25649 0.00000 -0.00025 -0.00012 -0.00038 -2.25686 D5 0.00368 0.00001 -0.00030 -0.00002 -0.00032 0.00336 D6 2.01790 -0.00001 -0.00041 -0.00013 -0.00054 2.01737 D7 0.00153 0.00001 0.00023 0.00003 0.00026 0.00179 D8 3.10213 0.00000 0.00042 0.00003 0.00045 3.10257 D9 -3.10950 0.00001 0.00033 0.00012 0.00045 -3.10905 D10 -0.00891 0.00001 0.00052 0.00012 0.00064 -0.00827 D11 -0.94836 0.00000 0.00011 0.00021 0.00032 -0.94804 D12 2.18529 0.00000 0.00023 0.00020 0.00043 2.18572 D13 3.06981 -0.00001 0.00027 0.00008 0.00035 3.07016 D14 -0.07974 0.00000 0.00040 0.00007 0.00046 -0.07927 D15 1.09296 0.00001 0.00017 0.00017 0.00033 1.09329 D16 -2.05658 0.00001 0.00029 0.00016 0.00044 -2.05614 D17 0.92322 0.00001 0.00062 0.00027 0.00089 0.92411 D18 -1.11054 0.00000 0.00050 0.00027 0.00078 -1.10977 D19 3.06485 0.00000 0.00040 0.00028 0.00069 3.06554 D20 0.11066 -0.00001 -0.00016 -0.00035 -0.00052 0.11014 D21 -3.01825 0.00000 0.00006 -0.00045 -0.00039 -3.01864 D22 -3.02267 -0.00001 -0.00029 -0.00034 -0.00063 -3.02331 D23 0.13160 0.00000 -0.00007 -0.00044 -0.00051 0.13109 D24 0.01074 0.00000 -0.00007 0.00007 0.00000 0.01074 D25 -3.13160 0.00000 -0.00003 -0.00004 -0.00007 -3.13167 D26 -3.13993 0.00000 0.00007 0.00006 0.00013 -3.13980 D27 0.00091 0.00000 0.00011 -0.00005 0.00006 0.00097 D28 0.78734 0.00002 0.00026 0.00036 0.00062 0.78796 D29 3.04517 0.00000 0.00000 0.00028 0.00028 3.04545 D30 -1.15329 -0.00001 -0.00009 0.00021 0.00013 -1.15317 D31 -2.36659 0.00002 0.00005 0.00045 0.00050 -2.36610 D32 -0.10876 0.00000 -0.00022 0.00037 0.00016 -0.10860 D33 1.97596 -0.00001 -0.00030 0.00031 0.00001 1.97596 D34 -0.00190 0.00000 -0.00017 0.00004 -0.00013 -0.00203 D35 -3.13569 0.00000 -0.00013 0.00002 -0.00010 -3.13579 D36 -3.12962 0.00000 0.00007 -0.00006 0.00001 -3.12961 D37 0.01978 0.00000 0.00012 -0.00008 0.00004 0.01982 D38 -0.88381 -0.00002 -0.00031 -0.00020 -0.00051 -0.88432 D39 2.29592 -0.00001 -0.00049 -0.00020 -0.00069 2.29523 D40 3.13934 -0.00001 -0.00016 -0.00013 -0.00029 3.13905 D41 0.03589 0.00000 -0.00034 -0.00013 -0.00047 0.03542 D42 1.04290 -0.00001 -0.00030 -0.00011 -0.00041 1.04249 D43 -2.06055 0.00000 -0.00048 -0.00011 -0.00059 -2.06114 D44 3.02552 0.00002 0.00062 0.00031 0.00092 3.02645 D45 1.01966 0.00002 0.00055 0.00022 0.00077 1.02043 D46 0.99682 0.00000 0.00054 0.00032 0.00086 0.99767 D47 -1.00904 0.00000 0.00046 0.00024 0.00070 -1.00834 D48 -1.13436 0.00001 0.00054 0.00030 0.00085 -1.13352 D49 -3.14023 0.00001 0.00047 0.00022 0.00069 -3.13953 D50 0.07020 -0.00001 -0.00069 -0.00034 -0.00102 0.06918 D51 -1.86500 -0.00001 -0.00071 -0.00033 -0.00104 -1.86604 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002658 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-9.677225D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151872 0.147581 -0.430432 2 6 0 1.994346 1.111445 -0.498893 3 6 0 1.117267 0.900224 0.736914 4 6 0 0.694921 -0.516415 0.881833 5 6 0 1.350629 -1.423145 -0.127114 6 6 0 2.812627 -1.138006 -0.239959 7 1 0 1.126991 2.915281 1.424803 8 1 0 4.156215 0.522416 -0.560870 9 1 0 2.274918 2.166538 -0.687718 10 6 0 0.800099 1.894213 1.566365 11 6 0 -0.179631 -0.963296 1.787400 12 1 0 1.123473 -2.493238 0.026016 13 1 0 3.507635 -1.968696 -0.199917 14 1 0 -0.666606 -0.324647 2.510590 15 16 0 0.633388 -0.828319 -1.761157 16 8 0 1.336684 -1.549822 -2.812563 17 8 0 1.169669 0.777046 -1.639384 18 1 0 0.189358 1.764638 2.449549 19 1 0 -0.469702 -1.999297 1.879663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507843 0.000000 3 C 2.463491 1.530065 0.000000 4 C 2.863484 2.498968 1.485343 0.000000 5 C 2.409078 2.641352 2.489788 1.506681 0.000000 6 C 1.343168 2.407626 2.825404 2.475777 1.493813 7 H 3.899001 2.776100 2.129259 3.501148 4.613069 8 H 1.079917 2.241535 3.325987 3.891159 3.441608 9 H 2.216175 1.107970 2.230086 3.486850 3.748922 10 C 3.545245 2.510825 1.332891 2.508141 3.765079 11 C 4.153522 3.775959 2.501634 1.335888 2.493697 12 H 3.361052 3.745356 3.467131 2.196340 1.104603 13 H 2.158317 3.444808 3.849963 3.345244 2.226117 14 H 4.842870 4.266147 2.797935 2.131521 3.497630 15 S 3.010975 2.684810 3.076095 2.662043 1.881050 16 O 3.442474 3.587190 4.318524 3.889518 2.688471 17 O 2.405602 1.446595 2.380065 2.873146 2.675920 18 H 4.436852 3.518231 2.131043 2.813633 4.260247 19 H 4.802232 4.626638 3.497366 2.133296 2.769966 6 7 8 9 10 6 C 0.000000 7 H 4.694884 0.000000 8 H 2.159911 4.341072 0.000000 9 H 3.377815 2.518153 2.501701 0.000000 10 C 4.062933 1.081425 4.203627 2.707424 0.000000 11 C 3.618608 4.108783 5.149882 4.684750 3.028875 12 H 2.181888 5.586474 4.316958 4.852706 4.661220 13 H 1.083828 5.671015 2.599343 4.342546 5.037119 14 H 4.509117 3.859153 5.780224 5.008767 2.822432 15 S 2.675637 4.940499 3.959228 3.579954 4.302602 16 O 2.994377 6.159252 4.161015 4.382532 5.596812 17 O 2.885330 3.736725 3.185512 2.014431 3.414890 18 H 4.747666 1.803674 5.132416 3.788605 1.081576 19 H 4.001038 5.187428 5.806406 5.610577 4.107307 11 12 13 14 15 11 C 0.000000 12 H 2.672318 0.000000 13 H 4.307690 2.451615 0.000000 14 H 1.080750 3.752370 5.241568 0.000000 15 S 3.643005 2.491210 3.463989 4.493495 0.000000 16 O 4.878820 2.998836 3.422630 5.818091 1.456243 17 O 4.073359 3.670211 3.882943 4.669895 1.696946 18 H 2.831292 4.987543 5.654061 2.258653 4.964941 19 H 1.079793 2.493630 4.488296 1.800359 3.980398 16 17 18 19 16 O 0.000000 17 O 2.611237 0.000000 18 H 6.323908 4.319227 0.000000 19 H 5.047974 4.772768 3.863462 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 -0.171167 -1.362835 1.334589 2 6 0 0.402053 -1.457203 -0.056851 3 6 0 1.526743 -0.427867 -0.185848 4 6 0 1.070386 0.939980 0.170488 5 6 0 -0.334591 0.959280 0.714320 6 6 0 -0.541061 -0.129296 1.716243 7 1 0 3.052719 -1.770594 -0.820057 8 1 0 -0.276828 -2.263128 1.921554 9 1 0 0.676915 -2.480427 -0.380981 10 6 0 2.759852 -0.760843 -0.566858 11 6 0 1.798043 2.050350 0.021530 12 1 0 -0.656245 1.952825 1.074258 13 1 0 -1.002114 0.119695 2.664989 14 1 0 2.802688 2.054859 -0.376829 15 16 0 -1.369389 0.431789 -0.765307 16 8 0 -2.733962 0.269657 -0.283335 17 8 0 -0.612105 -1.066699 -1.011642 18 1 0 3.570832 -0.050765 -0.655782 19 1 0 1.449259 3.035849 0.291888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654047 0.9800928 0.8638074 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 351.2289317786 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000034 -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) = -0.340880525214E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9990 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 -0.000011571 0.000013469 -0.000006342 2 6 0.000004930 -0.000019157 0.000040098 3 6 0.000009321 0.000011578 -0.000015187 4 6 -0.000023611 -0.000001851 0.000026219 5 6 -0.000021660 0.000021200 -0.000041394 6 6 0.000028972 -0.000017667 0.000006186 7 1 0.000000261 -0.000003260 0.000000074 8 1 0.000004725 -0.000003873 -0.000003054 9 1 -0.000003362 0.000012312 -0.000011581 10 6 -0.000007202 -0.000003720 -0.000004411 11 6 0.000004791 -0.000000818 0.000003968 12 1 -0.000001044 -0.000011383 -0.000001883 13 1 0.000002143 0.000006664 0.000000516 14 1 -0.000000297 0.000002005 0.000002995 15 16 0.000005009 0.000017836 0.000041502 16 8 0.000003712 -0.000002181 -0.000014444 17 8 0.000003905 -0.000020030 -0.000022908 18 1 0.000001202 -0.000001353 -0.000000322 19 1 -0.000000224 0.000000229 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041502 RMS 0.000014382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023204 RMS 0.000006184 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -1.50D-07 DEPred=-9.68D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.84D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00695 0.01291 0.01487 0.01876 0.02039 Eigenvalues --- 0.02240 0.02674 0.02834 0.02839 0.02842 Eigenvalues --- 0.03898 0.04031 0.04695 0.05171 0.06008 Eigenvalues --- 0.07612 0.08004 0.10982 0.11645 0.12802 Eigenvalues --- 0.13289 0.15628 0.15948 0.15995 0.15999 Eigenvalues --- 0.16006 0.16034 0.17745 0.20228 0.21087 Eigenvalues --- 0.24981 0.25309 0.28780 0.30690 0.32891 Eigenvalues --- 0.33670 0.34619 0.34958 0.35522 0.35916 Eigenvalues --- 0.35943 0.35964 0.35977 0.36905 0.39653 Eigenvalues --- 0.45966 0.46929 0.56213 0.56983 0.65884 Eigenvalues --- 1.07711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.41821 -0.48277 0.04715 0.02516 -0.00775 Iteration 1 RMS(Cart)= 0.00031705 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84941 0.00000 0.00005 -0.00002 0.00003 2.84944 R2 2.53822 0.00000 -0.00004 0.00005 0.00002 2.53824 R3 2.04075 0.00000 -0.00001 0.00001 0.00000 2.04074 R4 2.89140 -0.00001 0.00000 -0.00002 -0.00003 2.89138 R5 2.09376 0.00001 0.00000 0.00002 0.00002 2.09378 R6 2.73367 0.00001 0.00002 0.00001 0.00003 2.73370 R7 2.80689 0.00000 0.00002 0.00000 0.00001 2.80690 R8 2.51880 -0.00001 0.00001 -0.00002 -0.00001 2.51879 R9 2.84721 0.00002 0.00004 0.00003 0.00007 2.84728 R10 2.52446 0.00000 -0.00004 0.00004 0.00000 2.52446 R11 2.82290 0.00002 0.00003 0.00002 0.00005 2.82294 R12 2.08740 0.00001 0.00005 0.00001 0.00006 2.08746 R13 3.55467 -0.00002 -0.00003 -0.00010 -0.00013 3.55454 R14 2.04814 0.00000 0.00000 -0.00001 -0.00001 2.04813 R15 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04232 0.00000 0.00000 0.00001 0.00001 2.04233 R18 2.04051 0.00000 -0.00001 0.00001 0.00000 2.04051 R19 2.75190 0.00001 -0.00002 0.00001 0.00000 2.75190 R20 3.20676 -0.00002 0.00002 -0.00003 -0.00002 3.20675 A1 2.00907 0.00000 -0.00001 -0.00001 -0.00002 2.00905 A2 2.07898 0.00000 -0.00006 0.00003 -0.00003 2.07895 A3 2.19474 -0.00001 0.00007 -0.00003 0.00004 2.19478 A4 1.89140 0.00001 0.00005 0.00005 0.00011 1.89150 A5 2.00652 0.00000 0.00003 -0.00001 0.00002 2.00654 A6 1.90251 0.00000 -0.00004 -0.00005 -0.00009 1.90242 A7 1.99793 0.00000 0.00004 -0.00002 0.00002 1.99796 A8 1.85259 0.00000 0.00001 0.00002 0.00002 1.85261 A9 1.80301 0.00000 -0.00010 0.00000 -0.00011 1.80290 A10 1.95353 0.00001 0.00005 0.00003 0.00008 1.95361 A11 2.13657 0.00000 -0.00004 0.00001 -0.00002 2.13655 A12 2.19305 -0.00001 -0.00002 -0.00004 -0.00006 2.19299 A13 1.96588 -0.00001 -0.00009 -0.00002 -0.00011 1.96578 A14 2.17892 0.00000 0.00004 0.00000 0.00004 2.17897 A15 2.13830 0.00001 0.00004 0.00002 0.00007 2.13837 A16 1.94083 0.00000 0.00000 -0.00002 -0.00003 1.94080 A17 1.98305 0.00000 -0.00001 0.00001 0.00000 1.98305 A18 1.79822 0.00000 -0.00003 0.00004 0.00001 1.79823 A19 1.97867 0.00000 -0.00006 -0.00003 -0.00009 1.97858 A20 1.82058 0.00000 0.00014 0.00002 0.00016 1.82074 A21 1.92661 0.00000 -0.00002 -0.00001 -0.00003 1.92658 A22 2.02706 -0.00001 -0.00002 -0.00002 -0.00004 2.02702 A23 2.18568 0.00000 0.00000 0.00001 0.00000 2.18568 A24 2.06975 0.00001 0.00002 0.00002 0.00004 2.06979 A25 2.15403 0.00000 0.00001 0.00000 0.00000 2.15404 A26 2.15697 0.00000 0.00000 0.00000 -0.00001 2.15696 A27 1.97219 0.00000 0.00000 0.00001 0.00000 1.97219 A28 2.15425 0.00000 -0.00001 0.00001 -0.00001 2.15424 A29 2.15885 0.00000 0.00000 0.00001 0.00000 2.15885 A30 1.97007 0.00000 0.00001 -0.00001 0.00000 1.97007 A31 1.86123 0.00001 -0.00002 0.00004 0.00002 1.86125 A32 1.68738 0.00001 0.00001 0.00004 0.00005 1.68743 A33 1.94755 -0.00001 0.00002 -0.00002 -0.00001 1.94754 A34 2.04365 0.00000 -0.00003 -0.00003 -0.00006 2.04359 D1 0.91329 0.00000 -0.00009 0.00001 -0.00009 0.91321 D2 -3.10967 0.00001 0.00003 0.00002 0.00005 -3.10962 D3 -1.09566 0.00000 -0.00011 -0.00002 -0.00013 -1.09579 D4 -2.25686 0.00000 -0.00018 -0.00001 -0.00019 -2.25706 D5 0.00336 0.00000 -0.00006 0.00000 -0.00005 0.00330 D6 2.01737 0.00000 -0.00020 -0.00004 -0.00023 2.01713 D7 0.00179 0.00000 0.00008 -0.00005 0.00002 0.00181 D8 3.10257 0.00000 0.00009 -0.00001 0.00008 3.10265 D9 -3.10905 0.00000 0.00018 -0.00004 0.00014 -3.10891 D10 -0.00827 0.00000 0.00019 0.00000 0.00020 -0.00808 D11 -0.94804 0.00000 0.00014 0.00016 0.00030 -0.94774 D12 2.18572 0.00000 0.00017 0.00018 0.00035 2.18606 D13 3.07016 -0.00001 0.00002 0.00014 0.00016 3.07032 D14 -0.07927 0.00000 0.00005 0.00016 0.00021 -0.07906 D15 1.09329 0.00000 0.00013 0.00014 0.00027 1.09356 D16 -2.05614 0.00000 0.00015 0.00016 0.00031 -2.05582 D17 0.92411 0.00001 0.00026 0.00019 0.00045 0.92456 D18 -1.10977 0.00000 0.00022 0.00014 0.00036 -1.10941 D19 3.06554 0.00000 0.00022 0.00015 0.00037 3.06591 D20 0.11014 -0.00001 -0.00019 -0.00025 -0.00045 0.10970 D21 -3.01864 0.00000 -0.00018 -0.00033 -0.00051 -3.01915 D22 -3.02331 -0.00001 -0.00022 -0.00027 -0.00049 -3.02380 D23 0.13109 -0.00001 -0.00021 -0.00035 -0.00056 0.13053 D24 0.01074 0.00000 -0.00001 -0.00004 -0.00005 0.01069 D25 -3.13167 0.00000 0.00001 -0.00002 -0.00001 -3.13168 D26 -3.13980 0.00000 0.00003 -0.00002 0.00000 -3.13980 D27 0.00097 0.00000 0.00004 0.00001 0.00005 0.00102 D28 0.78796 0.00001 0.00019 0.00020 0.00039 0.78835 D29 3.04545 0.00000 0.00010 0.00015 0.00025 3.04570 D30 -1.15317 0.00000 0.00005 0.00017 0.00022 -1.15295 D31 -2.36610 0.00000 0.00018 0.00028 0.00045 -2.36564 D32 -0.10860 0.00000 0.00008 0.00023 0.00031 -0.10829 D33 1.97596 0.00000 0.00003 0.00025 0.00028 1.97624 D34 -0.00203 0.00000 -0.00007 0.00006 -0.00001 -0.00204 D35 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 D36 -3.12961 0.00000 -0.00005 -0.00003 -0.00008 -3.12969 D37 0.01982 0.00000 0.00002 -0.00008 -0.00006 0.01975 D38 -0.88432 0.00000 -0.00014 -0.00002 -0.00017 -0.88449 D39 2.29523 0.00000 -0.00016 -0.00006 -0.00022 2.29502 D40 3.13905 0.00000 -0.00008 0.00000 -0.00007 3.13898 D41 0.03542 0.00000 -0.00009 -0.00004 -0.00013 0.03530 D42 1.04249 0.00000 -0.00011 0.00002 -0.00009 1.04240 D43 -2.06114 0.00000 -0.00012 -0.00002 -0.00014 -2.06128 D44 3.02645 0.00000 0.00026 0.00009 0.00035 3.02679 D45 1.02043 0.00000 0.00024 0.00009 0.00033 1.02076 D46 0.99767 0.00000 0.00022 0.00009 0.00031 0.99799 D47 -1.00834 0.00000 0.00020 0.00009 0.00030 -1.00805 D48 -1.13352 0.00000 0.00022 0.00012 0.00034 -1.13318 D49 -3.13953 0.00000 0.00020 0.00012 0.00032 -3.13921 D50 0.06918 0.00000 -0.00030 -0.00019 -0.00049 0.06869 D51 -1.86604 -0.00001 -0.00029 -0.00024 -0.00053 -1.86657 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.078295D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4853 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4938 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8811 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0807 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0798 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4562 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6969 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1113 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1166 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7493 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.369 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,17) 109.0057 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.4732 -DE/DX = 0.0 ! ! A8 A(3,2,17) 106.1454 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.3048 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.929 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4166 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6526 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6369 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8431 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5158 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.2012 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6204 -DE/DX = 0.0 ! ! A18 A(4,5,15) 103.0306 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3692 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.3116 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.3867 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1422 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.23 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5879 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.417 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.5851 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9979 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4295 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.6927 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.8765 -DE/DX = 0.0 ! ! A31 A(5,15,16) 106.6407 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.6796 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5862 -DE/DX = 0.0 ! ! A34 A(2,17,15) 117.0923 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3278 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.1711 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -62.7768 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -129.3088 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.1923 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 115.5867 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.1026 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 177.7643 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.1357 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4739 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.3186 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 125.2323 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 175.9069 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -4.5421 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 62.6412 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -117.8079 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 52.9475 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) -63.5849 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 175.6425 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.3108 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -172.9556 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -173.2227 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 7.5109 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.6152 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -179.4316 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.8974 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.0558 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.1467 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.4916 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) -66.0715 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.5673 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -6.2224 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) 113.2144 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -0.1164 -DE/DX = 0.0 ! ! D35 D(3,4,11,19) -179.6677 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -179.3134 -DE/DX = 0.0 ! ! D37 D(5,4,11,19) 1.1353 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6679 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 131.5072 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 179.8543 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 2.0294 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) 59.7304 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) -118.0945 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 173.4026 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) 58.4663 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) 57.1625 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) -57.7737 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -64.9457 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) -179.882 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) 3.9634 -DE/DX = 0.0 ! ! D51 D(16,15,17,2) -106.9163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151872 0.147581 -0.430432 2 6 0 1.994346 1.111445 -0.498893 3 6 0 1.117267 0.900224 0.736914 4 6 0 0.694921 -0.516415 0.881833 5 6 0 1.350629 -1.423145 -0.127114 6 6 0 2.812627 -1.138006 -0.239959 7 1 0 1.126991 2.915281 1.424803 8 1 0 4.156215 0.522416 -0.560870 9 1 0 2.274918 2.166538 -0.687718 10 6 0 0.800099 1.894213 1.566365 11 6 0 -0.179631 -0.963296 1.787400 12 1 0 1.123473 -2.493238 0.026016 13 1 0 3.507635 -1.968696 -0.199917 14 1 0 -0.666606 -0.324647 2.510590 15 16 0 0.633388 -0.828319 -1.761157 16 8 0 1.336684 -1.549822 -2.812563 17 8 0 1.169669 0.777046 -1.639384 18 1 0 0.189358 1.764638 2.449549 19 1 0 -0.469702 -1.999297 1.879663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507843 0.000000 3 C 2.463491 1.530065 0.000000 4 C 2.863484 2.498968 1.485343 0.000000 5 C 2.409078 2.641352 2.489788 1.506681 0.000000 6 C 1.343168 2.407626 2.825404 2.475777 1.493813 7 H 3.899001 2.776100 2.129259 3.501148 4.613069 8 H 1.079917 2.241535 3.325987 3.891159 3.441608 9 H 2.216175 1.107970 2.230086 3.486850 3.748922 10 C 3.545245 2.510825 1.332891 2.508141 3.765079 11 C 4.153522 3.775959 2.501634 1.335888 2.493697 12 H 3.361052 3.745356 3.467131 2.196340 1.104603 13 H 2.158317 3.444808 3.849963 3.345244 2.226117 14 H 4.842870 4.266147 2.797935 2.131521 3.497630 15 S 3.010975 2.684810 3.076095 2.662043 1.881050 16 O 3.442474 3.587190 4.318524 3.889518 2.688471 17 O 2.405602 1.446595 2.380065 2.873146 2.675920 18 H 4.436852 3.518231 2.131043 2.813633 4.260247 19 H 4.802232 4.626638 3.497366 2.133296 2.769966 6 7 8 9 10 6 C 0.000000 7 H 4.694884 0.000000 8 H 2.159911 4.341072 0.000000 9 H 3.377815 2.518153 2.501701 0.000000 10 C 4.062933 1.081425 4.203627 2.707424 0.000000 11 C 3.618608 4.108783 5.149882 4.684750 3.028875 12 H 2.181888 5.586474 4.316958 4.852706 4.661220 13 H 1.083828 5.671015 2.599343 4.342546 5.037119 14 H 4.509117 3.859153 5.780224 5.008767 2.822432 15 S 2.675637 4.940499 3.959228 3.579954 4.302602 16 O 2.994377 6.159252 4.161015 4.382532 5.596812 17 O 2.885330 3.736725 3.185512 2.014431 3.414890 18 H 4.747666 1.803674 5.132416 3.788605 1.081576 19 H 4.001038 5.187428 5.806406 5.610577 4.107307 11 12 13 14 15 11 C 0.000000 12 H 2.672318 0.000000 13 H 4.307690 2.451615 0.000000 14 H 1.080750 3.752370 5.241568 0.000000 15 S 3.643005 2.491210 3.463989 4.493495 0.000000 16 O 4.878820 2.998836 3.422630 5.818091 1.456243 17 O 4.073359 3.670211 3.882943 4.669895 1.696946 18 H 2.831292 4.987543 5.654061 2.258653 4.964941 19 H 1.079793 2.493630 4.488296 1.800359 3.980398 16 17 18 19 16 O 0.000000 17 O 2.611237 0.000000 18 H 6.323908 4.319227 0.000000 19 H 5.047974 4.772768 3.863462 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 -0.171167 -1.362835 1.334589 2 6 0 0.402053 -1.457203 -0.056851 3 6 0 1.526743 -0.427867 -0.185848 4 6 0 1.070386 0.939980 0.170488 5 6 0 -0.334591 0.959280 0.714320 6 6 0 -0.541061 -0.129296 1.716243 7 1 0 3.052719 -1.770594 -0.820057 8 1 0 -0.276828 -2.263128 1.921554 9 1 0 0.676915 -2.480427 -0.380981 10 6 0 2.759852 -0.760843 -0.566858 11 6 0 1.798043 2.050350 0.021530 12 1 0 -0.656245 1.952825 1.074258 13 1 0 -1.002114 0.119695 2.664989 14 1 0 2.802688 2.054859 -0.376829 15 16 0 -1.369389 0.431789 -0.765307 16 8 0 -2.733962 0.269657 -0.283335 17 8 0 -0.612105 -1.066699 -1.011642 18 1 0 3.570832 -0.050765 -0.655782 19 1 0 1.449259 3.035849 0.291888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654047 0.9800928 0.8638074 ********************************************************************** 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 -- -1.17487 -1.11398 -1.04102 -1.01045 -0.99288 Alpha occ. eigenvalues -- -0.90434 -0.86732 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61297 -0.60074 -0.56065 Alpha occ. eigenvalues -- -0.54967 -0.53122 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47774 -0.47414 -0.45597 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40024 -0.38629 -0.36633 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01382 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05559 0.11178 0.11456 0.12668 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14640 0.18446 0.18840 0.19457 Alpha virt. eigenvalues -- 0.19812 0.20262 0.20498 0.20582 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21383 0.21590 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22679 0.23118 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17487 -1.11398 -1.04102 -1.01045 -0.99288 1 1 C 1S 0.19177 -0.22667 0.03505 0.32569 -0.27022 2 1PX -0.00323 -0.02633 -0.00756 -0.05055 -0.03515 3 1PY 0.08148 -0.06171 -0.03503 0.13567 -0.00522 4 1PZ -0.05918 0.06787 -0.05445 0.06021 0.03382 5 2 C 1S 0.22263 -0.32573 0.17605 -0.07221 -0.27417 6 1PX -0.05908 0.01481 -0.15981 -0.05481 -0.11655 7 1PY 0.08886 -0.08004 0.00125 -0.02305 0.02601 8 1PZ 0.00398 0.00112 -0.10528 0.16040 -0.10195 9 3 C 1S 0.15913 -0.29673 -0.21372 -0.32515 -0.26894 10 1PX -0.07402 0.06133 -0.08506 -0.13129 -0.07648 11 1PY 0.00920 0.00196 -0.11427 0.01250 0.17316 12 1PZ 0.01948 -0.01736 -0.01854 0.06976 0.02005 13 4 C 1S 0.18035 -0.25092 -0.39751 -0.11048 0.27669 14 1PX -0.06383 0.00893 -0.05178 -0.14815 -0.02942 15 1PY -0.04677 0.06066 -0.05814 0.01190 0.18086 16 1PZ 0.00782 0.00091 0.00245 0.08060 0.01143 17 5 C 1S 0.28223 -0.14395 -0.20815 0.25186 0.20656 18 1PX -0.01906 -0.09727 -0.08570 -0.03630 0.06450 19 1PY -0.08803 0.05445 -0.02947 -0.08474 0.06847 20 1PZ -0.04895 -0.01646 0.00570 0.09615 -0.06257 21 6 C 1S 0.21972 -0.17921 -0.07511 0.44152 -0.09900 22 1PX 0.02098 -0.05279 -0.02046 0.02672 -0.01940 23 1PY -0.00455 0.03887 -0.05324 -0.04915 0.12494 24 1PZ -0.10012 0.05914 0.01426 -0.05549 -0.00796 25 7 H 1S 0.01299 -0.04651 -0.05221 -0.13485 -0.13529 26 8 H 1S 0.04645 -0.06483 0.01618 0.11332 -0.11169 27 9 H 1S 0.05722 -0.10947 0.06962 -0.05325 -0.13532 28 10 C 1S 0.04090 -0.13485 -0.18227 -0.35907 -0.30160 29 1PX -0.03464 0.07587 0.05070 0.09908 0.09137 30 1PY 0.00744 -0.01698 -0.05133 -0.03615 0.02268 31 1PZ 0.00991 -0.02294 -0.02727 -0.02389 -0.02792 32 11 C 1S 0.05279 -0.11032 -0.32598 -0.15196 0.31598 33 1PX -0.02875 0.03198 0.06460 -0.01051 -0.08159 34 1PY -0.03309 0.05995 0.10818 0.05685 -0.05431 35 1PZ 0.00519 -0.00543 -0.01448 0.01591 0.01918 36 12 H 1S 0.08820 -0.03359 -0.09778 0.09580 0.10461 37 13 H 1S 0.05920 -0.04574 -0.03109 0.16773 -0.03091 38 14 H 1S 0.01403 -0.03964 -0.12362 -0.08251 0.10195 39 15 S 1S 0.52273 0.27344 0.01961 -0.04701 0.11107 40 1PX -0.08341 -0.28342 0.07706 0.04388 0.16380 41 1PY -0.10799 -0.00377 -0.14166 0.07030 -0.05673 42 1PZ 0.16685 0.05747 -0.05599 0.06095 -0.00892 43 1D 0 -0.02314 -0.02159 -0.00837 0.01753 -0.00100 44 1D+1 -0.01776 -0.03898 -0.00030 0.01643 0.01566 45 1D-1 0.00382 0.00041 -0.00069 0.00049 0.01263 46 1D+2 0.03957 0.04545 -0.02100 -0.00596 -0.02501 47 1D-2 -0.00317 0.01231 -0.02177 0.00746 -0.01320 48 16 O 1S 0.39423 0.49869 -0.10818 -0.10954 -0.21245 49 1PX 0.22874 0.20486 -0.02709 -0.02809 -0.02792 50 1PY 0.01142 0.02754 -0.02797 0.00665 -0.01514 51 1PZ -0.05408 -0.07622 0.00410 0.02954 0.01723 52 17 O 1S 0.30169 -0.20423 0.59906 -0.29488 0.33233 53 1PX 0.00392 -0.12755 0.06037 -0.04011 -0.06348 54 1PY 0.10030 0.02794 0.02195 -0.01397 0.10101 55 1PZ 0.11709 -0.09066 0.11241 -0.01406 -0.01486 56 18 H 1S 0.01161 -0.04423 -0.08568 -0.14369 -0.09400 57 19 H 1S 0.01854 -0.03358 -0.11810 -0.04135 0.13780 6 7 8 9 10 O O O O O Eigenvalues -- -0.90434 -0.86732 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24727 0.24719 0.21676 -0.10047 0.25164 2 1PX 0.04017 -0.11782 0.02920 -0.04027 0.01298 3 1PY -0.08999 0.09985 -0.04769 0.15595 -0.19329 4 1PZ -0.07425 0.19268 0.01243 0.11030 0.00807 5 2 C 1S 0.29291 -0.28831 -0.08193 -0.18985 -0.09897 6 1PX -0.07883 -0.10309 0.06625 0.00959 -0.18825 7 1PY -0.08127 -0.01634 0.10043 0.16939 -0.10966 8 1PZ 0.05279 0.04197 0.22045 -0.08888 0.13346 9 3 C 1S -0.12498 -0.10444 0.13862 0.22601 -0.20154 10 1PX -0.15789 0.24768 -0.08049 -0.08807 0.09502 11 1PY 0.01063 0.03849 0.12855 0.22689 0.13843 12 1PZ 0.05315 -0.05044 0.06762 0.05699 0.02964 13 4 C 1S 0.11747 -0.10157 0.10402 0.23471 0.22379 14 1PX 0.14648 0.18743 0.07815 0.05682 -0.16084 15 1PY 0.16513 0.12691 -0.14444 -0.24246 0.06168 16 1PZ -0.02601 -0.02692 -0.09050 -0.01013 0.07179 17 5 C 1S -0.27628 -0.22386 -0.27452 -0.11344 0.12885 18 1PX 0.08633 -0.05702 0.04158 0.16734 0.20629 19 1PY 0.04268 -0.05880 -0.09500 -0.10506 0.14125 20 1PZ -0.00699 0.11264 -0.21498 0.10622 -0.12232 21 6 C 1S -0.10883 0.31940 -0.17912 0.16354 -0.22787 22 1PX 0.03161 -0.02412 0.05199 0.03122 0.09245 23 1PY -0.16087 -0.17543 -0.23438 -0.00483 -0.12038 24 1PZ 0.02961 0.09900 -0.03071 0.06472 -0.08711 25 7 H 1S -0.13689 0.12203 -0.12055 -0.16568 0.14045 26 8 H 1S 0.12948 0.13175 0.12289 -0.08533 0.21846 27 9 H 1S 0.14710 -0.13474 -0.11541 -0.16342 -0.03241 28 10 C 1S -0.31421 0.27780 -0.15246 -0.18034 0.19335 29 1PX 0.02441 0.06895 -0.06564 -0.11177 0.22109 30 1PY -0.00473 0.03313 0.06322 0.10643 -0.00403 31 1PZ -0.00507 -0.01051 0.03671 0.04607 -0.04582 32 11 C 1S 0.37960 0.24398 -0.05582 -0.21309 -0.22149 33 1PX -0.01247 0.06669 0.01651 -0.02773 -0.19150 34 1PY -0.01921 0.01922 -0.07786 -0.16700 -0.16850 35 1PZ 0.00498 -0.01476 -0.02988 0.00412 0.05582 36 12 H 1S -0.11348 -0.09684 -0.22208 -0.11549 0.07222 37 13 H 1S -0.06134 0.17640 -0.14316 0.09841 -0.19446 38 14 H 1S 0.16298 0.15468 -0.01644 -0.12136 -0.21816 39 15 S 1S -0.20608 -0.03158 0.33942 -0.31842 -0.13046 40 1PX -0.16881 -0.03468 0.10911 -0.10075 -0.00108 41 1PY 0.01828 -0.13252 -0.11631 -0.06661 0.01438 42 1PZ -0.03860 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O 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 1PZ 1.74669 52 17 O 1S 0.00000 1.87966 53 1PX 0.00000 0.00000 1.57565 54 1PY 0.00000 0.00000 0.00000 1.55233 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.56506 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 0.84057 57 19 H 1S 0.00000 0.83820 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05462 3 1PY 1.05713 4 1PZ 1.03191 5 2 C 1S 1.09977 6 1PX 0.84785 7 1PY 1.01781 8 1PZ 0.87296 9 3 C 1S 1.11193 10 1PX 0.97877 11 1PY 0.97446 12 1PZ 0.98220 13 4 C 1S 1.08864 14 1PX 0.92469 15 1PY 0.94869 16 1PZ 0.94770 17 5 C 1S 1.13459 18 1PX 1.06558 19 1PY 1.11626 20 1PZ 1.10635 21 6 C 1S 1.11026 22 1PX 0.97526 23 1PY 0.95431 24 1PZ 1.02220 25 7 H 1S 0.84101 26 8 H 1S 0.83068 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14180 31 1PZ 1.01458 32 11 C 1S 1.12111 33 1PX 1.11308 34 1PY 1.07404 35 1PZ 1.07634 36 12 H 1S 0.81850 37 13 H 1S 0.84560 38 14 H 1S 0.83486 39 15 S 1S 1.85311 40 1PX 0.73957 41 1PY 0.81760 42 1PZ 1.03826 43 1D 0 0.04849 44 1D+1 0.09439 45 1D-1 0.02518 46 1D+2 0.08317 47 1D-2 0.11274 48 16 O 1S 1.88288 49 1PX 1.34897 50 1PY 1.68102 51 1PZ 1.74669 52 17 O 1S 1.87966 53 1PX 1.57565 54 1PY 1.55233 55 1PZ 1.56506 56 18 H 1S 0.84057 57 19 H 1S 0.83820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909719 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841007 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850713 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320893 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384569 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845596 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812519 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659567 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572696 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840573 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838200 Mulliken charges: 1 1 C -0.269333 2 C 0.161611 3 C -0.047369 4 C 0.090281 5 C -0.422779 6 C -0.062030 7 H 0.158993 8 H 0.169317 9 H 0.149287 10 C -0.320893 11 C -0.384569 12 H 0.181496 13 H 0.154404 14 H 0.165139 15 S 1.187481 16 O -0.659567 17 O -0.572696 18 H 0.159427 19 H 0.161800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100016 2 C 0.310897 3 C -0.047369 4 C 0.090281 5 C -0.241282 6 C 0.092375 10 C -0.002473 11 C -0.057630 15 S 1.187481 16 O -0.659567 17 O -0.572696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6534 Y= 1.1151 Z= 0.5419 Tot= 3.8581 N-N= 3.512289317786D+02 E-N=-6.304274963039D+02 KE=-3.450302485443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174874 -0.998984 2 O -1.113984 -0.984403 3 O -1.041025 -0.953575 4 O -1.010452 -0.991904 5 O -0.992878 -0.953112 6 O -0.904340 -0.877159 7 O -0.867316 -0.847398 8 O -0.801772 -0.733945 9 O -0.784294 -0.744262 10 O -0.712851 -0.711308 11 O -0.646212 -0.615907 12 O -0.640482 -0.560311 13 O -0.612967 -0.600396 14 O -0.600740 -0.537657 15 O -0.560649 -0.515088 16 O -0.549671 -0.451297 17 O -0.531221 -0.498845 18 O -0.525234 -0.499940 19 O -0.509950 -0.482500 20 O -0.484398 -0.402285 21 O -0.477737 -0.417189 22 O -0.474137 -0.394042 23 O -0.455974 -0.424251 24 O -0.436562 -0.417050 25 O -0.410826 -0.334174 26 O -0.400245 -0.294504 27 O -0.386287 -0.372290 28 O -0.366328 -0.359566 29 O -0.324353 -0.278172 30 V -0.011761 -0.277994 31 V -0.002851 -0.160225 32 V 0.013823 -0.209481 33 V 0.030734 -0.194166 34 V 0.046160 -0.141414 35 V 0.055591 -0.241854 36 V 0.111783 -0.209810 37 V 0.114562 -0.160799 38 V 0.126685 -0.216739 39 V 0.130988 -0.218819 40 V 0.135339 -0.214675 41 V 0.146399 -0.230466 42 V 0.184460 -0.243414 43 V 0.188396 -0.243517 44 V 0.194567 -0.179000 45 V 0.198117 -0.200282 46 V 0.202621 -0.147518 47 V 0.204979 -0.166116 48 V 0.205824 -0.227496 49 V 0.208995 -0.166581 50 V 0.211254 -0.218997 51 V 0.213828 -0.220611 52 V 0.215903 -0.261312 53 V 0.217674 -0.247172 54 V 0.226265 -0.246450 55 V 0.226790 -0.129252 56 V 0.231183 -0.117596 57 V 0.265752 -0.035407 Total kinetic energy from orbitals=-3.450302485443D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|DT2315|15-Dec-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,3.1518722618,0.1475808149,-0.430 4324844|C,1.9943456714,1.1114454928,-0.4988927023|C,1.1172665472,0.900 2236357,0.736913859|C,0.694921354,-0.5164152674,0.8818333706|C,1.35062 90309,-1.4231450547,-0.1271141845|C,2.8126272249,-1.1380060802,-0.2399 586221|H,1.1269906214,2.9152812265,1.4248027429|H,4.1562153316,0.52241 56579,-0.5608704032|H,2.2749181855,2.1665383404,-0.6877177982|C,0.8000 985814,1.894212534,1.5663653778|C,-0.1796314796,-0.9632958621,1.787400 4403|H,1.1234732402,-2.4932379439,0.0260156716|H,3.5076345185,-1.96869 59999,-0.1999173246|H,-0.6666064074,-0.3246471967,2.5105897979|S,0.633 3880406,-0.8283194649,-1.7611574933|O,1.3366839577,-1.5498220448,-2.81 25627932|O,1.1696686781,0.7770460856,-1.6393842468|H,0.18935795,1.7646 376239,2.4495487796|H,-0.4697021282,-1.9992973971,1.8796628228||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=5.630e-009|RMSF=1.438e -005|Dipole=-0.3151425,0.2298273,1.466915|PG=C01 [X(C8H8O2S1)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:11:32 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.1518722618,0.1475808149,-0.4304324844 C,0,1.9943456714,1.1114454928,-0.4988927023 C,0,1.1172665472,0.9002236357,0.736913859 C,0,0.694921354,-0.5164152674,0.8818333706 C,0,1.3506290309,-1.4231450547,-0.1271141845 C,0,2.8126272249,-1.1380060802,-0.2399586221 H,0,1.1269906214,2.9152812265,1.4248027429 H,0,4.1562153316,0.5224156579,-0.5608704032 H,0,2.2749181855,2.1665383404,-0.6877177982 C,0,0.8000985814,1.894212534,1.5663653778 C,0,-0.1796314796,-0.9632958621,1.7874004403 H,0,1.1234732402,-2.4932379439,0.0260156716 H,0,3.5076345185,-1.9686959999,-0.1999173246 H,0,-0.6666064074,-0.3246471967,2.5105897979 S,0,0.6333880406,-0.8283194649,-1.7611574933 O,0,1.3366839577,-1.5498220448,-2.8125627932 O,0,1.1696686781,0.7770460856,-1.6393842468 H,0,0.18935795,1.7646376239,2.4495487796 H,0,-0.4697021282,-1.9992973971,1.8796628228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4853 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4938 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.8811 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4562 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6969 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1113 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.1166 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.7493 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.369 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.9652 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 109.0057 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.4732 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 106.1454 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 103.3048 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.929 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.4166 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6526 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6369 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8431 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5158 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.2012 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6204 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 103.0306 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3692 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 104.3116 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 110.3867 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1422 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.23 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5879 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.417 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.5851 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.9979 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4295 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.6927 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 112.8765 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 106.6407 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 96.6796 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.5862 calculate D2E/DX2 analytically ! ! A34 A(2,17,15) 117.0923 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.3278 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.1711 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -62.7768 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -129.3088 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.1923 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 115.5867 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.1026 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 177.7643 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -178.1357 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4739 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.3186 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 125.2323 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 175.9069 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -4.5421 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 62.6412 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -117.8079 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 52.9475 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) -63.5849 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 175.6425 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 6.3108 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -172.9556 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -173.2227 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 7.5109 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 0.6152 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -179.4316 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.8974 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.0558 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 45.1467 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.4916 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) -66.0715 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -135.5673 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -6.2224 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) 113.2144 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -0.1164 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,19) -179.6677 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -179.3134 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,19) 1.1353 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.6679 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 131.5072 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 179.8543 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) 2.0294 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) 59.7304 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) -118.0945 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) 173.4026 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) 58.4663 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) 57.1625 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) -57.7737 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) -64.9457 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) -179.882 calculate D2E/DX2 analytically ! ! D50 D(5,15,17,2) 3.9634 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,2) -106.9163 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 3.151872 0.147581 -0.430432 2 6 0 1.994346 1.111445 -0.498893 3 6 0 1.117267 0.900224 0.736914 4 6 0 0.694921 -0.516415 0.881833 5 6 0 1.350629 -1.423145 -0.127114 6 6 0 2.812627 -1.138006 -0.239959 7 1 0 1.126991 2.915281 1.424803 8 1 0 4.156215 0.522416 -0.560870 9 1 0 2.274918 2.166538 -0.687718 10 6 0 0.800099 1.894213 1.566365 11 6 0 -0.179631 -0.963296 1.787400 12 1 0 1.123473 -2.493238 0.026016 13 1 0 3.507635 -1.968696 -0.199917 14 1 0 -0.666606 -0.324647 2.510590 15 16 0 0.633388 -0.828319 -1.761157 16 8 0 1.336684 -1.549822 -2.812563 17 8 0 1.169669 0.777046 -1.639384 18 1 0 0.189358 1.764638 2.449549 19 1 0 -0.469702 -1.999297 1.879663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507843 0.000000 3 C 2.463491 1.530065 0.000000 4 C 2.863484 2.498968 1.485343 0.000000 5 C 2.409078 2.641352 2.489788 1.506681 0.000000 6 C 1.343168 2.407626 2.825404 2.475777 1.493813 7 H 3.899001 2.776100 2.129259 3.501148 4.613069 8 H 1.079917 2.241535 3.325987 3.891159 3.441608 9 H 2.216175 1.107970 2.230086 3.486850 3.748922 10 C 3.545245 2.510825 1.332891 2.508141 3.765079 11 C 4.153522 3.775959 2.501634 1.335888 2.493697 12 H 3.361052 3.745356 3.467131 2.196340 1.104603 13 H 2.158317 3.444808 3.849963 3.345244 2.226117 14 H 4.842870 4.266147 2.797935 2.131521 3.497630 15 S 3.010975 2.684810 3.076095 2.662043 1.881050 16 O 3.442474 3.587190 4.318524 3.889518 2.688471 17 O 2.405602 1.446595 2.380065 2.873146 2.675920 18 H 4.436852 3.518231 2.131043 2.813633 4.260247 19 H 4.802232 4.626638 3.497366 2.133296 2.769966 6 7 8 9 10 6 C 0.000000 7 H 4.694884 0.000000 8 H 2.159911 4.341072 0.000000 9 H 3.377815 2.518153 2.501701 0.000000 10 C 4.062933 1.081425 4.203627 2.707424 0.000000 11 C 3.618608 4.108783 5.149882 4.684750 3.028875 12 H 2.181888 5.586474 4.316958 4.852706 4.661220 13 H 1.083828 5.671015 2.599343 4.342546 5.037119 14 H 4.509117 3.859153 5.780224 5.008767 2.822432 15 S 2.675637 4.940499 3.959228 3.579954 4.302602 16 O 2.994377 6.159252 4.161015 4.382532 5.596812 17 O 2.885330 3.736725 3.185512 2.014431 3.414890 18 H 4.747666 1.803674 5.132416 3.788605 1.081576 19 H 4.001038 5.187428 5.806406 5.610577 4.107307 11 12 13 14 15 11 C 0.000000 12 H 2.672318 0.000000 13 H 4.307690 2.451615 0.000000 14 H 1.080750 3.752370 5.241568 0.000000 15 S 3.643005 2.491210 3.463989 4.493495 0.000000 16 O 4.878820 2.998836 3.422630 5.818091 1.456243 17 O 4.073359 3.670211 3.882943 4.669895 1.696946 18 H 2.831292 4.987543 5.654061 2.258653 4.964941 19 H 1.079793 2.493630 4.488296 1.800359 3.980398 16 17 18 19 16 O 0.000000 17 O 2.611237 0.000000 18 H 6.323908 4.319227 0.000000 19 H 5.047974 4.772768 3.863462 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 -0.171167 -1.362835 1.334589 2 6 0 0.402053 -1.457203 -0.056851 3 6 0 1.526743 -0.427867 -0.185848 4 6 0 1.070386 0.939980 0.170488 5 6 0 -0.334591 0.959280 0.714320 6 6 0 -0.541061 -0.129296 1.716243 7 1 0 3.052719 -1.770594 -0.820057 8 1 0 -0.276828 -2.263128 1.921554 9 1 0 0.676915 -2.480427 -0.380981 10 6 0 2.759852 -0.760843 -0.566858 11 6 0 1.798043 2.050350 0.021530 12 1 0 -0.656245 1.952825 1.074258 13 1 0 -1.002114 0.119695 2.664989 14 1 0 2.802688 2.054859 -0.376829 15 16 0 -1.369389 0.431789 -0.765307 16 8 0 -2.733962 0.269657 -0.283335 17 8 0 -0.612105 -1.066699 -1.011642 18 1 0 3.570832 -0.050765 -0.655782 19 1 0 1.449259 3.035849 0.291888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654047 0.9800928 0.8638074 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.323458215213 -2.575384791407 2.522007576517 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 0.759769440413 -2.753714787579 -0.107432027177 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 2.885125495622 -0.808551789083 -0.351201647820 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 2.022735707558 1.776304823396 0.322175412131 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 -0.632286203358 1.812776549507 1.349869465136 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 -1.022456940653 -0.244333285888 3.243230069154 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 5.768803557498 -3.345938584712 -1.549683419183 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 -0.523129423959 -4.276692939286 3.631209997146 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 1.279184033446 -4.687327729249 -0.719949092431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.215363830078 -1.437784555786 -1.071206266245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 3.397809710985 3.874600560710 0.040685025166 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.240123406941 3.690303690901 2.030053927465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.893721606164 0.226189975367 5.036099043689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.296311970052 3.883120437609 -0.712103214584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.587770421814 0.815962249370 -1.446220452772 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.166440325418 0.509578601002 -0.535424837019 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -1.156711171685 -2.015768468894 -1.911725911907 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.747894153142 -0.095931960491 -1.239247951596 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.738702496180 5.736923719854 0.551588304097 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 351.2289317786 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: "H:\Y3\TS\Exercise 3\extra DA\endo_prod_min_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) = -0.340880525205E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.99D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.29D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17487 -1.11398 -1.04102 -1.01045 -0.99288 Alpha occ. eigenvalues -- -0.90434 -0.86732 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61297 -0.60074 -0.56065 Alpha occ. eigenvalues -- -0.54967 -0.53122 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47774 -0.47414 -0.45597 -0.43656 -0.41083 Alpha occ. eigenvalues -- -0.40024 -0.38629 -0.36633 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00285 0.01382 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05559 0.11178 0.11456 0.12668 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14640 0.18446 0.18840 0.19457 Alpha virt. eigenvalues -- 0.19812 0.20262 0.20498 0.20582 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21383 0.21590 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22679 0.23118 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17487 -1.11398 -1.04102 -1.01045 -0.99288 1 1 C 1S 0.19177 -0.22667 0.03505 0.32569 -0.27022 2 1PX -0.00323 -0.02633 -0.00756 -0.05055 -0.03515 3 1PY 0.08148 -0.06171 -0.03503 0.13567 -0.00522 4 1PZ -0.05918 0.06787 -0.05445 0.06021 0.03382 5 2 C 1S 0.22263 -0.32573 0.17605 -0.07221 -0.27417 6 1PX -0.05908 0.01481 -0.15981 -0.05481 -0.11655 7 1PY 0.08886 -0.08004 0.00125 -0.02305 0.02601 8 1PZ 0.00398 0.00112 -0.10528 0.16040 -0.10195 9 3 C 1S 0.15913 -0.29673 -0.21372 -0.32515 -0.26894 10 1PX -0.07402 0.06133 -0.08506 -0.13129 -0.07648 11 1PY 0.00920 0.00196 -0.11427 0.01250 0.17316 12 1PZ 0.01948 -0.01736 -0.01854 0.06976 0.02005 13 4 C 1S 0.18035 -0.25092 -0.39751 -0.11048 0.27669 14 1PX -0.06383 0.00893 -0.05178 -0.14815 -0.02942 15 1PY -0.04677 0.06066 -0.05814 0.01190 0.18086 16 1PZ 0.00782 0.00091 0.00245 0.08060 0.01143 17 5 C 1S 0.28223 -0.14395 -0.20815 0.25186 0.20656 18 1PX -0.01906 -0.09727 -0.08570 -0.03630 0.06450 19 1PY -0.08803 0.05445 -0.02947 -0.08474 0.06847 20 1PZ -0.04895 -0.01646 0.00570 0.09615 -0.06257 21 6 C 1S 0.21972 -0.17921 -0.07511 0.44152 -0.09900 22 1PX 0.02098 -0.05279 -0.02046 0.02672 -0.01940 23 1PY -0.00455 0.03887 -0.05324 -0.04915 0.12494 24 1PZ -0.10012 0.05914 0.01426 -0.05549 -0.00796 25 7 H 1S 0.01299 -0.04651 -0.05221 -0.13485 -0.13529 26 8 H 1S 0.04645 -0.06483 0.01618 0.11332 -0.11169 27 9 H 1S 0.05722 -0.10947 0.06962 -0.05325 -0.13532 28 10 C 1S 0.04090 -0.13485 -0.18227 -0.35907 -0.30160 29 1PX -0.03464 0.07587 0.05070 0.09908 0.09137 30 1PY 0.00744 -0.01698 -0.05133 -0.03615 0.02268 31 1PZ 0.00991 -0.02294 -0.02727 -0.02389 -0.02792 32 11 C 1S 0.05279 -0.11032 -0.32598 -0.15196 0.31598 33 1PX -0.02875 0.03198 0.06460 -0.01051 -0.08159 34 1PY -0.03309 0.05995 0.10818 0.05685 -0.05431 35 1PZ 0.00519 -0.00543 -0.01448 0.01591 0.01918 36 12 H 1S 0.08820 -0.03359 -0.09778 0.09580 0.10461 37 13 H 1S 0.05920 -0.04574 -0.03109 0.16773 -0.03091 38 14 H 1S 0.01403 -0.03964 -0.12362 -0.08251 0.10195 39 15 S 1S 0.52273 0.27344 0.01961 -0.04701 0.11107 40 1PX -0.08341 -0.28342 0.07706 0.04388 0.16380 41 1PY -0.10799 -0.00377 -0.14166 0.07030 -0.05673 42 1PZ 0.16685 0.05747 -0.05599 0.06095 -0.00892 43 1D 0 -0.02314 -0.02159 -0.00837 0.01753 -0.00100 44 1D+1 -0.01776 -0.03898 -0.00030 0.01643 0.01566 45 1D-1 0.00382 0.00041 -0.00069 0.00049 0.01263 46 1D+2 0.03957 0.04545 -0.02100 -0.00596 -0.02501 47 1D-2 -0.00317 0.01231 -0.02177 0.00746 -0.01320 48 16 O 1S 0.39423 0.49869 -0.10818 -0.10954 -0.21245 49 1PX 0.22874 0.20486 -0.02709 -0.02809 -0.02792 50 1PY 0.01142 0.02754 -0.02797 0.00665 -0.01514 51 1PZ -0.05408 -0.07622 0.00410 0.02954 0.01723 52 17 O 1S 0.30169 -0.20423 0.59906 -0.29488 0.33233 53 1PX 0.00392 -0.12755 0.06037 -0.04011 -0.06348 54 1PY 0.10030 0.02794 0.02195 -0.01397 0.10101 55 1PZ 0.11709 -0.09066 0.11241 -0.01406 -0.01486 56 18 H 1S 0.01161 -0.04423 -0.08568 -0.14369 -0.09400 57 19 H 1S 0.01854 -0.03358 -0.11810 -0.04135 0.13780 6 7 8 9 10 O O O O O Eigenvalues -- -0.90434 -0.86732 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24727 0.24719 0.21676 -0.10047 0.25164 2 1PX 0.04017 -0.11782 0.02920 -0.04027 0.01298 3 1PY -0.08999 0.09985 -0.04769 0.15595 -0.19329 4 1PZ -0.07425 0.19268 0.01243 0.11030 0.00807 5 2 C 1S 0.29291 -0.28831 -0.08193 -0.18985 -0.09897 6 1PX -0.07883 -0.10309 0.06625 0.00959 -0.18825 7 1PY -0.08127 -0.01634 0.10043 0.16939 -0.10966 8 1PZ 0.05279 0.04197 0.22045 -0.08888 0.13346 9 3 C 1S -0.12498 -0.10444 0.13862 0.22601 -0.20154 10 1PX -0.15789 0.24768 -0.08049 -0.08807 0.09502 11 1PY 0.01063 0.03849 0.12855 0.22689 0.13843 12 1PZ 0.05315 -0.05044 0.06762 0.05699 0.02964 13 4 C 1S 0.11747 -0.10157 0.10402 0.23471 0.22379 14 1PX 0.14648 0.18743 0.07815 0.05682 -0.16084 15 1PY 0.16513 0.12691 -0.14444 -0.24246 0.06168 16 1PZ -0.02601 -0.02692 -0.09050 -0.01013 0.07179 17 5 C 1S -0.27628 -0.22386 -0.27452 -0.11344 0.12885 18 1PX 0.08633 -0.05702 0.04158 0.16734 0.20629 19 1PY 0.04268 -0.05880 -0.09500 -0.10506 0.14125 20 1PZ -0.00699 0.11264 -0.21498 0.10622 -0.12232 21 6 C 1S -0.10883 0.31940 -0.17912 0.16354 -0.22787 22 1PX 0.03161 -0.02412 0.05199 0.03122 0.09245 23 1PY -0.16087 -0.17543 -0.23438 -0.00483 -0.12038 24 1PZ 0.02961 0.09900 -0.03071 0.06472 -0.08711 25 7 H 1S -0.13689 0.12203 -0.12055 -0.16568 0.14045 26 8 H 1S 0.12948 0.13175 0.12289 -0.08533 0.21846 27 9 H 1S 0.14710 -0.13474 -0.11541 -0.16342 -0.03241 28 10 C 1S -0.31421 0.27780 -0.15246 -0.18034 0.19335 29 1PX 0.02441 0.06895 -0.06564 -0.11177 0.22109 30 1PY -0.00473 0.03313 0.06322 0.10643 -0.00403 31 1PZ -0.00507 -0.01051 0.03671 0.04607 -0.04582 32 11 C 1S 0.37960 0.24398 -0.05582 -0.21309 -0.22149 33 1PX -0.01247 0.06669 0.01651 -0.02773 -0.19150 34 1PY -0.01921 0.01922 -0.07786 -0.16700 -0.16850 35 1PZ 0.00498 -0.01476 -0.02988 0.00412 0.05582 36 12 H 1S -0.11348 -0.09684 -0.22208 -0.11549 0.07222 37 13 H 1S -0.06134 0.17640 -0.14316 0.09841 -0.19446 38 14 H 1S 0.16298 0.15468 -0.01644 -0.12136 -0.21816 39 15 S 1S -0.20608 -0.03158 0.33942 -0.31842 -0.13046 40 1PX -0.16881 -0.03468 0.10911 -0.10075 -0.00108 41 1PY 0.01828 -0.13252 -0.11631 -0.06661 0.01438 42 1PZ -0.03860 -0.08187 -0.07749 -0.07582 -0.00509 43 1D 0 -0.01039 -0.01008 -0.01469 -0.01361 -0.00693 44 1D+1 -0.02120 -0.01485 0.00217 -0.01822 0.00637 45 1D-1 -0.01636 0.00048 0.00572 -0.00819 0.00366 46 1D+2 0.02555 -0.01896 -0.02346 0.01420 0.00060 47 1D-2 0.01066 -0.01613 -0.02075 -0.00409 0.00952 48 16 O 1S 0.27947 0.00284 -0.28170 0.32015 0.14424 49 1PX -0.01300 -0.00862 0.08998 -0.11354 -0.08429 50 1PY 0.00532 -0.03293 -0.03117 -0.02782 -0.00538 51 1PZ -0.02132 -0.01564 -0.04917 0.00224 0.01448 52 17 O 1S -0.02184 0.25508 -0.15823 0.17968 0.10766 53 1PX 0.11525 -0.15461 -0.21138 0.02745 -0.07186 54 1PY -0.16604 0.06512 0.29359 -0.04010 -0.08584 55 1PZ 0.07851 -0.06866 -0.03628 -0.06887 -0.00448 56 18 H 1S -0.13031 0.17294 -0.07902 -0.10101 0.18429 57 19 H 1S 0.16829 0.10830 -0.07552 -0.18208 -0.15606 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61297 -0.60074 -0.56065 1 1 C 1S -0.08083 0.02108 0.14415 0.08276 -0.01874 2 1PX -0.01918 0.14119 0.00193 -0.15213 0.05466 3 1PY 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0.00000 0.00000 41 42 43 44 45 41 1PY 0.81760 42 1PZ 0.00000 1.03826 43 1D 0 0.00000 0.00000 0.04849 44 1D+1 0.00000 0.00000 0.00000 0.09439 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02518 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.08317 47 1D-2 0.00000 0.11274 48 16 O 1S 0.00000 0.00000 1.88288 49 1PX 0.00000 0.00000 0.00000 1.34897 50 1PY 0.00000 0.00000 0.00000 0.00000 1.68102 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.74669 52 17 O 1S 0.00000 1.87966 53 1PX 0.00000 0.00000 1.57565 54 1PY 0.00000 0.00000 0.00000 1.55233 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.56506 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 0.84057 57 19 H 1S 0.00000 0.83820 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05462 3 1PY 1.05713 4 1PZ 1.03191 5 2 C 1S 1.09977 6 1PX 0.84785 7 1PY 1.01781 8 1PZ 0.87296 9 3 C 1S 1.11193 10 1PX 0.97877 11 1PY 0.97446 12 1PZ 0.98220 13 4 C 1S 1.08864 14 1PX 0.92469 15 1PY 0.94869 16 1PZ 0.94770 17 5 C 1S 1.13459 18 1PX 1.06558 19 1PY 1.11626 20 1PZ 1.10635 21 6 C 1S 1.11026 22 1PX 0.97526 23 1PY 0.95431 24 1PZ 1.02220 25 7 H 1S 0.84101 26 8 H 1S 0.83068 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14180 31 1PZ 1.01458 32 11 C 1S 1.12111 33 1PX 1.11308 34 1PY 1.07404 35 1PZ 1.07634 36 12 H 1S 0.81850 37 13 H 1S 0.84560 38 14 H 1S 0.83486 39 15 S 1S 1.85311 40 1PX 0.73957 41 1PY 0.81760 42 1PZ 1.03826 43 1D 0 0.04849 44 1D+1 0.09439 45 1D-1 0.02518 46 1D+2 0.08317 47 1D-2 0.11274 48 16 O 1S 1.88288 49 1PX 1.34897 50 1PY 1.68102 51 1PZ 1.74669 52 17 O 1S 1.87966 53 1PX 1.57565 54 1PY 1.55233 55 1PZ 1.56506 56 18 H 1S 0.84057 57 19 H 1S 0.83820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909719 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841007 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850713 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320893 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384569 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845596 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812519 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659567 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572696 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840573 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838200 Mulliken charges: 1 1 C -0.269333 2 C 0.161611 3 C -0.047369 4 C 0.090281 5 C -0.422779 6 C -0.062030 7 H 0.158993 8 H 0.169317 9 H 0.149287 10 C -0.320893 11 C -0.384569 12 H 0.181496 13 H 0.154404 14 H 0.165139 15 S 1.187481 16 O -0.659567 17 O -0.572696 18 H 0.159427 19 H 0.161800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100016 2 C 0.310897 3 C -0.047369 4 C 0.090281 5 C -0.241282 6 C 0.092374 10 C -0.002473 11 C -0.057630 15 S 1.187481 16 O -0.659567 17 O -0.572696 APT charges: 1 1 C -0.387694 2 C 0.368065 3 C -0.057665 4 C 0.227715 5 C -0.587311 6 C 0.005151 7 H 0.206541 8 H 0.204248 9 H 0.105454 10 C -0.411340 11 C -0.514771 12 H 0.174018 13 H 0.172486 14 H 0.186292 15 S 1.476131 16 O -0.775036 17 O -0.777502 18 H 0.174705 19 H 0.210525 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183446 2 C 0.473519 3 C -0.057665 4 C 0.227715 5 C -0.413293 6 C 0.177637 10 C -0.030093 11 C -0.117955 15 S 1.476131 16 O -0.775036 17 O -0.777502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6534 Y= 1.1151 Z= 0.5419 Tot= 3.8581 N-N= 3.512289317786D+02 E-N=-6.304274963199D+02 KE=-3.450302485476D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174874 -0.998984 2 O -1.113984 -0.984403 3 O -1.041025 -0.953575 4 O -1.010452 -0.991904 5 O -0.992878 -0.953112 6 O -0.904340 -0.877159 7 O -0.867316 -0.847398 8 O -0.801772 -0.733945 9 O -0.784294 -0.744262 10 O -0.712851 -0.711308 11 O -0.646212 -0.615907 12 O -0.640482 -0.560311 13 O -0.612967 -0.600396 14 O -0.600740 -0.537657 15 O -0.560649 -0.515088 16 O -0.549671 -0.451297 17 O -0.531221 -0.498845 18 O -0.525234 -0.499940 19 O -0.509950 -0.482500 20 O -0.484398 -0.402285 21 O -0.477737 -0.417189 22 O -0.474137 -0.394042 23 O -0.455974 -0.424251 24 O -0.436562 -0.417050 25 O -0.410826 -0.334174 26 O -0.400245 -0.294504 27 O -0.386287 -0.372290 28 O -0.366328 -0.359566 29 O -0.324353 -0.278172 30 V -0.011761 -0.277994 31 V -0.002851 -0.160225 32 V 0.013823 -0.209480 33 V 0.030734 -0.194166 34 V 0.046160 -0.141414 35 V 0.055591 -0.241854 36 V 0.111783 -0.209810 37 V 0.114562 -0.160799 38 V 0.126685 -0.216739 39 V 0.130988 -0.218819 40 V 0.135339 -0.214675 41 V 0.146399 -0.230466 42 V 0.184460 -0.243414 43 V 0.188396 -0.243517 44 V 0.194567 -0.179000 45 V 0.198117 -0.200282 46 V 0.202621 -0.147518 47 V 0.204979 -0.166116 48 V 0.205824 -0.227496 49 V 0.208995 -0.166581 50 V 0.211254 -0.218997 51 V 0.213828 -0.220611 52 V 0.215903 -0.261312 53 V 0.217674 -0.247172 54 V 0.226265 -0.246450 55 V 0.226790 -0.129251 56 V 0.231183 -0.117596 57 V 0.265752 -0.035407 Total kinetic energy from orbitals=-3.450302485476D+01 Exact polarizability: 118.159 -7.059 107.579 -5.887 8.022 57.161 Approx polarizability: 88.070 -8.798 85.149 -7.803 8.361 44.213 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 --- -1.6340 -1.3142 -0.1513 0.1865 0.2474 1.3975 Low frequencies --- 61.5735 114.7399 173.0622 Diagonal vibrational polarizability: 21.1142058 26.0395710 22.2804503 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 -- 61.5735 114.7399 173.0622 Red. masses -- 3.9445 6.6761 5.4284 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3092 3.4219 5.5118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 2 6 -0.01 0.01 -0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 3 6 0.03 -0.02 0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 4 6 -0.01 -0.01 -0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 5 6 0.02 -0.02 0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.13 6 6 0.03 -0.07 -0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 7 1 0.13 -0.07 0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 8 1 -0.04 -0.09 -0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 9 1 -0.03 0.02 -0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 10 6 0.10 -0.06 0.30 0.02 -0.08 0.06 0.10 0.02 0.21 11 6 -0.09 0.01 -0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 1 0.06 -0.03 0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 13 1 0.04 -0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 14 1 -0.13 0.02 -0.36 0.28 -0.13 0.36 0.11 0.03 0.30 15 16 -0.03 0.05 0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 16 8 0.00 -0.02 0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 17 8 0.02 0.10 -0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 18 1 0.13 -0.08 0.45 0.06 -0.12 0.08 0.12 0.03 0.37 19 1 -0.11 0.03 -0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 4 5 6 A A A Frequencies -- 217.1074 288.4645 300.4003 Red. masses -- 6.8167 8.0451 3.0538 Frc consts -- 0.1893 0.3944 0.1624 IR Inten -- 19.7603 10.6902 2.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.04 0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 2 6 -0.07 0.04 -0.06 -0.14 -0.01 -0.09 -0.01 -0.01 -0.03 3 6 -0.04 0.00 -0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 4 6 -0.01 0.01 -0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 5 6 0.00 0.02 0.06 0.03 0.04 0.03 0.03 0.03 0.04 6 6 0.23 0.03 0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 7 1 -0.09 -0.13 0.13 -0.24 -0.10 0.16 0.27 0.33 -0.01 8 1 0.36 0.04 0.10 -0.13 -0.01 -0.10 -0.20 -0.04 -0.10 9 1 -0.13 0.03 -0.10 -0.01 0.00 -0.02 0.04 0.00 -0.03 10 6 -0.03 -0.10 0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 11 6 0.06 -0.03 0.05 -0.12 0.19 0.07 0.19 -0.11 -0.08 12 1 0.05 0.02 0.10 -0.08 0.01 0.03 0.05 0.03 0.06 13 1 0.47 0.04 0.23 0.22 0.03 0.08 -0.15 -0.06 -0.07 14 1 0.06 -0.07 0.04 -0.16 0.35 -0.01 0.16 -0.34 -0.16 15 16 -0.03 0.13 0.05 0.20 0.03 -0.06 0.02 0.01 0.03 16 8 -0.11 -0.29 -0.34 0.29 -0.11 0.15 0.01 -0.05 -0.02 17 8 -0.13 0.05 0.05 -0.23 -0.23 -0.03 -0.12 -0.09 0.07 18 1 0.04 -0.17 0.15 -0.06 -0.16 0.22 -0.09 0.42 0.16 19 1 0.13 -0.02 0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 7 8 9 A A A Frequencies -- 349.0682 362.2997 394.3527 Red. masses -- 3.9293 4.6311 2.7053 Frc consts -- 0.2821 0.3582 0.2479 IR Inten -- 8.4673 12.1390 5.3338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 2 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 3 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 4 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 5 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 6 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 7 1 0.03 0.17 -0.01 -0.29 -0.19 0.01 -0.37 -0.13 -0.05 8 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 9 1 -0.09 -0.05 0.06 0.20 0.10 0.00 0.09 0.08 -0.08 10 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 11 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 12 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 13 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 14 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 15 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 16 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 17 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 18 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 19 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 10 11 12 A A A Frequencies -- 445.7887 470.3238 529.7498 Red. masses -- 3.3125 3.8602 3.1559 Frc consts -- 0.3879 0.5031 0.5218 IR Inten -- 15.1435 4.3233 20.8965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 0.05 -0.02 -0.05 2 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 -0.14 -0.04 3 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 -0.07 -0.04 0.13 4 6 0.14 -0.01 0.21 0.01 -0.11 0.17 -0.03 0.02 -0.05 5 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 -0.05 0.09 -0.12 6 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 0.03 0.01 -0.18 7 1 -0.08 0.12 -0.53 -0.02 0.06 -0.47 -0.09 0.04 -0.06 8 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 0.16 0.07 0.12 9 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 0.05 -0.12 -0.04 10 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 -0.10 0.02 0.01 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 -0.01 0.02 0.01 12 1 -0.02 -0.03 -0.09 0.01 0.14 -0.06 -0.01 0.08 -0.05 13 1 0.28 0.06 0.06 -0.21 0.01 0.03 0.05 0.03 -0.17 14 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 0.21 -0.04 0.58 15 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 0.05 0.03 0.14 16 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.03 17 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 0.06 -0.05 -0.03 18 1 0.06 0.01 0.22 0.18 -0.08 0.47 -0.14 0.06 -0.02 19 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 -0.23 0.08 -0.51 13 14 15 A A A Frequencies -- 560.0108 609.5434 615.3681 Red. masses -- 2.6986 2.2250 1.6009 Frc consts -- 0.4986 0.4871 0.3572 IR Inten -- 8.0637 10.7492 7.3088 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.10 0.00 0.02 0.07 -0.03 -0.03 0.06 2 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 -0.03 0.04 0.03 3 6 -0.10 -0.07 0.01 0.04 0.02 -0.01 -0.03 0.02 -0.10 4 6 0.16 0.02 0.03 0.05 0.02 -0.03 -0.01 0.02 -0.10 5 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 0.01 -0.06 -0.01 6 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 -0.02 -0.02 0.05 7 1 0.08 0.13 -0.07 0.15 -0.06 0.38 -0.11 0.10 -0.48 8 1 0.32 0.04 0.26 0.22 -0.02 0.06 -0.06 -0.05 0.01 9 1 -0.19 -0.08 0.00 0.00 0.07 0.11 -0.07 0.03 0.02 10 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 0.01 0.01 11 6 0.05 0.11 -0.01 0.05 0.04 -0.01 0.02 0.01 0.00 12 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 0.02 -0.06 0.00 13 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 -0.09 0.02 0.00 14 1 -0.10 0.37 -0.36 0.23 0.00 0.44 0.17 -0.03 0.39 15 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 -0.04 0.00 16 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 17 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 0.09 0.03 18 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 0.15 -0.08 0.60 19 1 0.00 0.01 0.34 -0.14 0.09 -0.45 -0.11 0.05 -0.29 16 17 18 A A A Frequencies -- 629.4492 699.4491 752.7654 Red. masses -- 2.6700 3.4269 4.6449 Frc consts -- 0.6233 0.9878 1.5508 IR Inten -- 58.1797 41.9149 4.2424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 2 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 3 6 0.01 0.03 -0.01 -0.09 -0.03 -0.11 0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 5 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 6 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 -0.01 0.05 7 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 8 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 9 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 10 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 11 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 0.19 0.05 0.26 13 1 0.11 0.09 0.04 -0.30 -0.21 -0.08 -0.31 -0.19 -0.05 14 1 -0.10 0.02 -0.32 0.12 0.04 0.38 0.03 0.07 0.06 15 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 16 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 17 8 0.11 -0.19 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 18 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 19 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 19 20 21 A A A Frequencies -- 819.6547 841.1058 860.3224 Red. masses -- 2.2636 3.9864 1.9120 Frc consts -- 0.8960 1.6616 0.8338 IR Inten -- 11.3862 4.8904 7.3624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.01 0.03 -0.16 0.20 -0.08 -0.03 -0.03 2 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 3 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 4 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 5 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.02 0.02 6 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 7 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 8 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 9 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 10 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 11 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 12 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 13 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 14 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 15 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 18 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 19 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 22 23 24 A A A Frequencies -- 930.1069 947.8109 965.3856 Red. masses -- 1.7854 1.5815 1.5876 Frc consts -- 0.9100 0.8371 0.8718 IR Inten -- 7.6684 4.3788 1.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 3 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 6 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 7 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 8 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 9 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 10 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 13 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 14 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 18 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 19 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 25 26 27 A A A Frequencies -- 1027.2303 1030.3049 1041.7728 Red. masses -- 3.5203 1.3595 1.3570 Frc consts -- 2.1886 0.8503 0.8677 IR Inten -- 105.0119 35.1231 108.2907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 2 6 0.29 -0.11 0.15 -0.01 0.00 0.00 0.02 -0.01 -0.01 3 6 -0.01 0.05 -0.01 0.01 0.00 0.02 0.01 0.00 0.05 4 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 6 6 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.18 0.06 -0.15 0.05 -0.04 0.20 0.19 -0.10 0.62 8 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 0.04 9 1 0.52 0.07 -0.03 -0.02 0.00 0.00 0.06 0.03 -0.11 10 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 -0.04 0.02 -0.15 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 -0.02 0.00 -0.04 12 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 -0.03 0.02 -0.08 13 1 0.09 0.07 0.03 -0.02 0.00 -0.01 0.01 0.04 0.01 14 1 -0.01 0.11 -0.05 -0.24 0.08 -0.61 0.07 -0.03 0.19 15 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.18 0.08 -0.15 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 0.16 0.04 0.06 -0.04 0.20 0.15 -0.10 0.63 19 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 0.07 -0.03 0.19 28 29 30 A A A Frequencies -- 1069.4328 1076.8264 1086.2321 Red. masses -- 1.7452 4.1720 1.6199 Frc consts -- 1.1760 2.8503 1.1261 IR Inten -- 36.5784 178.7185 55.6691 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 2 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 5 6 -0.03 -0.08 0.00 0.07 0.07 0.02 -0.06 -0.05 -0.02 6 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 7 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 8 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 9 1 -0.24 -0.19 0.70 -0.15 -0.01 0.05 0.00 0.06 -0.26 10 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 12 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 13 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 14 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 15 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 16 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 17 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 18 1 0.06 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 19 1 0.02 -0.01 0.06 0.10 0.08 -0.11 -0.05 -0.05 0.08 31 32 33 A A A Frequencies -- 1115.3770 1146.6068 1192.4057 Red. masses -- 1.7678 1.1697 1.2256 Frc consts -- 1.2958 0.9060 1.0267 IR Inten -- 88.9245 1.9789 3.3260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 2 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 3 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 4 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 5 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 6 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 8 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 9 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 13 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 14 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 15 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 18 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 19 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 34 35 36 A A A Frequencies -- 1198.2825 1229.9434 1263.0377 Red. masses -- 1.9592 2.0926 1.8202 Frc consts -- 1.6575 1.8651 1.7108 IR Inten -- 21.0356 8.1085 42.5486 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 2 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 3 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 4 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 5 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 6 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 7 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 8 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 10 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 13 1 -0.01 0.03 -0.01 0.00 0.06 -0.02 -0.02 0.53 -0.22 14 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.30 0.04 15 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 18 1 -0.10 0.11 0.04 0.07 -0.05 0.00 0.04 -0.04 -0.01 19 1 -0.20 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 37 38 39 A A A Frequencies -- 1311.3237 1313.6890 1330.7004 Red. masses -- 2.1583 2.4583 1.2086 Frc consts -- 2.1867 2.4996 1.2609 IR Inten -- 13.7661 7.5663 18.7006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 2 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 3 6 -0.04 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 4 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 5 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 6 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 7 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 8 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 9 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 11 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 13 1 0.07 -0.62 0.14 0.01 -0.14 0.00 0.00 -0.04 0.02 14 1 0.02 0.29 0.04 0.00 -0.25 -0.02 -0.01 0.57 0.08 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 19 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 40 41 42 A A A Frequencies -- 1350.2219 1734.3076 1790.7679 Red. masses -- 1.4357 8.5859 9.7851 Frc consts -- 1.5422 15.2156 18.4881 IR Inten -- 48.5063 12.5810 9.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 3 6 -0.01 0.11 0.02 0.01 0.01 0.00 -0.24 0.00 0.07 4 6 0.07 -0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 5 6 -0.01 0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 6 6 0.00 0.00 0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 7 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.03 8 1 0.00 -0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 9 1 -0.15 -0.06 0.03 0.07 0.09 -0.19 -0.02 -0.03 -0.01 10 6 -0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.04 -0.06 11 6 -0.05 -0.04 0.01 0.00 0.01 0.00 -0.28 -0.43 0.06 12 1 -0.16 -0.06 0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 13 1 -0.01 0.04 -0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 14 1 -0.02 0.37 0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.23 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 19 1 0.47 0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 43 44 45 A A A Frequencies -- 1805.0020 2706.4216 2720.0532 Red. masses -- 9.9166 1.0677 1.0706 Frc consts -- 19.0357 4.6078 4.6670 IR Inten -- 0.7755 56.4121 41.1203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 8 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 10 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 13 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 14 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.18 0.01 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 19 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 46 47 48 A A A Frequencies -- 2723.7967 2728.9658 2756.4169 Red. masses -- 1.0942 1.0933 1.0730 Frc consts -- 4.7831 4.7973 4.8032 IR Inten -- 86.4535 70.8821 107.5544 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 -0.03 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 7 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.21 9 1 -0.02 0.10 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 10 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 13 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 14 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.55 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 19 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.3868 2781.2646 2789.7685 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.4971 176.5449 145.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 8 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 9 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 10 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 13 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 14 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 19 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.665241841.398352089.28658 X 0.99940 0.01033 -0.03308 Y -0.01008 0.99992 0.00783 Z 0.03315 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07993 0.04704 0.04146 Rotational constants (GHZ): 1.66540 0.98009 0.86381 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38968 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.59 165.08 249.00 312.37 415.04 (Kelvin) 432.21 502.23 521.27 567.38 641.39 676.69 762.19 805.73 877.00 885.38 905.64 1006.35 1083.06 1179.30 1210.16 1237.81 1338.21 1363.69 1388.97 1477.95 1482.38 1498.88 1538.67 1549.31 1562.84 1604.78 1649.71 1715.60 1724.06 1769.61 1817.23 1886.70 1890.10 1914.58 1942.67 2495.28 2576.51 2596.99 3893.93 3913.54 3918.93 3926.37 3965.86 3990.28 4001.61 4013.85 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.315 Vibration 1 0.597 1.973 4.406 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138707D-45 -45.857903 -105.591723 Total V=0 0.100021D+17 16.000090 36.841569 Vib (Bot) 0.221675D-59 -59.654284 -137.359064 Vib (Bot) 1 0.335314D+01 0.525452 1.209897 Vib (Bot) 2 0.178317D+01 0.251194 0.578395 Vib (Bot) 3 0.116330D+01 0.065691 0.151260 Vib (Bot) 4 0.912185D+00 -0.039917 -0.091912 Vib (Bot) 5 0.663489D+00 -0.178166 -0.410243 Vib (Bot) 6 0.632935D+00 -0.198641 -0.457387 Vib (Bot) 7 0.528868D+00 -0.276653 -0.637016 Vib (Bot) 8 0.505133D+00 -0.296595 -0.682934 Vib (Bot) 9 0.453832D+00 -0.343105 -0.790027 Vib (Bot) 10 0.385995D+00 -0.413419 -0.951932 Vib (Bot) 11 0.358537D+00 -0.445467 -1.025725 Vib (Bot) 12 0.301966D+00 -0.520042 -1.197442 Vib (Bot) 13 0.277532D+00 -0.556687 -1.281820 Vib (Bot) 14 0.242562D+00 -0.615176 -1.416496 Vib (Bot) 15 0.238808D+00 -0.621950 -1.432094 Vib (V=0) 0.159849D+03 2.203709 5.074228 Vib (V=0) 1 0.389021D+01 0.589973 1.358464 Vib (V=0) 2 0.235195D+01 0.371428 0.855244 Vib (V=0) 3 0.176620D+01 0.247040 0.568831 Vib (V=0) 4 0.154023D+01 0.187586 0.431933 Vib (V=0) 5 0.133079D+01 0.124111 0.285775 Vib (V=0) 6 0.130660D+01 0.116143 0.267430 Vib (V=0) 7 0.122781D+01 0.089130 0.205229 Vib (V=0) 8 0.121075D+01 0.083053 0.191236 Vib (V=0) 9 0.117525D+01 0.070131 0.161482 Vib (V=0) 10 0.113166D+01 0.053715 0.123684 Vib (V=0) 11 0.111526D+01 0.047377 0.109090 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030138 0.069396 Vib (V=0) 14 0.105573D+01 0.023553 0.054233 Vib (V=0) 15 0.105410D+01 0.022883 0.052690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730915D+06 5.863867 13.502052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011571 0.000013469 -0.000006341 2 6 0.000004929 -0.000019157 0.000040098 3 6 0.000009319 0.000011578 -0.000015189 4 6 -0.000023611 -0.000001851 0.000026220 5 6 -0.000021658 0.000021199 -0.000041394 6 6 0.000028972 -0.000017668 0.000006187 7 1 0.000000260 -0.000003260 0.000000074 8 1 0.000004725 -0.000003873 -0.000003055 9 1 -0.000003362 0.000012312 -0.000011581 10 6 -0.000007200 -0.000003720 -0.000004410 11 6 0.000004790 -0.000000817 0.000003968 12 1 -0.000001044 -0.000011383 -0.000001884 13 1 0.000002142 0.000006663 0.000000515 14 1 -0.000000297 0.000002005 0.000002995 15 16 0.000005007 0.000017838 0.000041505 16 8 0.000003713 -0.000002182 -0.000014446 17 8 0.000003906 -0.000020030 -0.000022908 18 1 0.000001202 -0.000001353 -0.000000322 19 1 -0.000000224 0.000000230 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041505 RMS 0.000014382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023204 RMS 0.000006184 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02931 Eigenvalues --- 0.03437 0.03847 0.04408 0.04495 0.04933 Eigenvalues --- 0.05569 0.05670 0.08165 0.08477 0.08556 Eigenvalues --- 0.08652 0.09526 0.09725 0.09957 0.10556 Eigenvalues --- 0.10640 0.10684 0.13681 0.14405 0.14869 Eigenvalues --- 0.15878 0.16364 0.19895 0.25077 0.25901 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32663 0.34457 Eigenvalues --- 0.36093 0.43424 0.48662 0.64705 0.77175 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 72.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100776 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84941 0.00000 0.00000 -0.00005 -0.00005 2.84936 R2 2.53822 0.00000 0.00000 0.00001 0.00001 2.53823 R3 2.04075 0.00000 0.00000 0.00002 0.00002 2.04077 R4 2.89140 -0.00001 0.00000 -0.00005 -0.00005 2.89135 R5 2.09376 0.00001 0.00000 0.00007 0.00007 2.09383 R6 2.73367 0.00001 0.00000 0.00007 0.00007 2.73373 R7 2.80689 0.00000 0.00000 0.00003 0.00003 2.80692 R8 2.51880 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84721 0.00002 0.00000 0.00007 0.00007 2.84728 R10 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R11 2.82290 0.00002 0.00000 0.00008 0.00008 2.82298 R12 2.08740 0.00001 0.00000 0.00006 0.00006 2.08746 R13 3.55467 -0.00002 0.00000 -0.00023 -0.00023 3.55444 R14 2.04814 0.00000 0.00000 -0.00003 -0.00003 2.04811 R15 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04232 0.00000 0.00000 0.00001 0.00001 2.04233 R18 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R19 2.75190 0.00001 0.00000 0.00004 0.00004 2.75194 R20 3.20676 -0.00002 0.00000 -0.00004 -0.00004 3.20672 A1 2.00907 0.00000 0.00000 0.00002 0.00002 2.00909 A2 2.07898 0.00000 0.00000 0.00004 0.00004 2.07902 A3 2.19474 -0.00001 0.00000 -0.00007 -0.00007 2.19467 A4 1.89140 0.00001 0.00000 0.00025 0.00025 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90251 0.00000 0.00000 -0.00016 -0.00016 1.90235 A7 1.99793 0.00000 0.00000 0.00001 0.00001 1.99794 A8 1.85259 0.00000 0.00000 -0.00002 -0.00002 1.85256 A9 1.80301 0.00000 0.00000 -0.00014 -0.00014 1.80287 A10 1.95353 0.00001 0.00000 0.00012 0.00012 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19305 -0.00001 0.00000 -0.00009 -0.00009 2.19296 A13 1.96588 -0.00001 0.00000 -0.00010 -0.00010 1.96578 A14 2.17892 0.00000 0.00000 0.00005 0.00006 2.17898 A15 2.13830 0.00001 0.00000 0.00005 0.00005 2.13835 A16 1.94083 0.00000 0.00000 -0.00019 -0.00019 1.94064 A17 1.98305 0.00000 0.00000 0.00000 0.00000 1.98305 A18 1.79822 0.00000 0.00000 0.00016 0.00016 1.79838 A19 1.97867 0.00000 0.00000 -0.00007 -0.00007 1.97860 A20 1.82058 0.00000 0.00000 0.00021 0.00021 1.82079 A21 1.92661 0.00000 0.00000 -0.00007 -0.00007 1.92654 A22 2.02706 -0.00001 0.00000 -0.00008 -0.00008 2.02699 A23 2.18568 0.00000 0.00000 0.00000 0.00000 2.18568 A24 2.06975 0.00001 0.00000 0.00008 0.00008 2.06983 A25 2.15403 0.00000 0.00000 -0.00001 -0.00001 2.15403 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A27 1.97219 0.00000 0.00000 0.00001 0.00001 1.97219 A28 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A29 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86123 0.00001 0.00000 0.00008 0.00008 1.86131 A32 1.68738 0.00001 0.00000 0.00011 0.00011 1.68749 A33 1.94755 -0.00001 0.00000 -0.00018 -0.00018 1.94737 A34 2.04365 0.00000 0.00000 -0.00011 -0.00011 2.04353 D1 0.91329 0.00000 0.00000 -0.00011 -0.00011 0.91319 D2 -3.10967 0.00001 0.00000 0.00014 0.00014 -3.10953 D3 -1.09566 0.00000 0.00000 -0.00013 -0.00013 -1.09579 D4 -2.25686 0.00000 0.00000 -0.00026 -0.00026 -2.25712 D5 0.00336 0.00000 0.00000 -0.00001 -0.00001 0.00335 D6 2.01737 0.00000 0.00000 -0.00028 -0.00028 2.01709 D7 0.00179 0.00000 0.00000 -0.00012 -0.00012 0.00167 D8 3.10257 0.00000 0.00000 -0.00005 -0.00005 3.10252 D9 -3.10905 0.00000 0.00000 0.00004 0.00004 -3.10901 D10 -0.00827 0.00000 0.00000 0.00011 0.00011 -0.00817 D11 -0.94804 0.00000 0.00000 0.00092 0.00092 -0.94712 D12 2.18572 0.00000 0.00000 0.00118 0.00118 2.18690 D13 3.07016 -0.00001 0.00000 0.00067 0.00067 3.07082 D14 -0.07927 0.00000 0.00000 0.00093 0.00093 -0.07835 D15 1.09329 0.00000 0.00000 0.00084 0.00084 1.09414 D16 -2.05614 0.00000 0.00000 0.00110 0.00110 -2.05503 D17 0.92411 0.00001 0.00000 0.00081 0.00081 0.92492 D18 -1.10977 0.00000 0.00000 0.00061 0.00061 -1.10916 D19 3.06554 0.00000 0.00000 0.00068 0.00068 3.06622 D20 0.11014 -0.00001 0.00000 -0.00136 -0.00136 0.10879 D21 -3.01864 0.00000 0.00000 -0.00170 -0.00170 -3.02034 D22 -3.02331 -0.00001 0.00000 -0.00163 -0.00163 -3.02493 D23 0.13109 -0.00001 0.00000 -0.00197 -0.00197 0.12912 D24 0.01074 0.00000 0.00000 -0.00024 -0.00024 0.01050 D25 -3.13167 0.00000 0.00000 -0.00020 -0.00020 -3.13187 D26 -3.13980 0.00000 0.00000 0.00006 0.00006 -3.13974 D27 0.00097 0.00000 0.00000 0.00010 0.00010 0.00107 D28 0.78796 0.00001 0.00000 0.00108 0.00108 0.78904 D29 3.04545 0.00000 0.00000 0.00082 0.00082 3.04627 D30 -1.15317 0.00000 0.00000 0.00083 0.00083 -1.15234 D31 -2.36610 0.00000 0.00000 0.00141 0.00141 -2.36468 D32 -0.10860 0.00000 0.00000 0.00115 0.00115 -0.10745 D33 1.97596 0.00000 0.00000 0.00116 0.00116 1.97713 D34 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D35 -3.13579 0.00000 0.00000 0.00009 0.00009 -3.13570 D36 -3.12961 0.00000 0.00000 -0.00028 -0.00028 -3.12989 D37 0.01982 0.00000 0.00000 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:11:36 2017.