Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12028. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_ productopt_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 S -2.08508 -0.28989 0.00733 O -1.80757 -0.98065 -1.24714 O -1.70037 1.33638 -0.04483 C 1.96915 1.10863 -0.55431 C 0.72877 0.80049 0.025 C 0.53569 -0.45891 0.62402 C 1.58566 -1.39176 0.63675 C 2.81726 -1.07171 0.06486 C 3.01046 0.17997 -0.53107 H 2.1213 2.07702 -1.02988 H 1.43584 -2.37059 1.08852 H 3.62769 -1.79917 0.07681 H 3.96981 0.42608 -0.98235 C -0.35673 1.83654 0.00186 H -0.28552 2.4953 -0.88949 H -0.32946 2.45886 0.92217 C -0.78877 -0.8009 1.203 H -0.96185 -0.26841 2.1568 H -0.8903 -1.87756 1.42489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 estimate D2E/DX2 ! ! R2 R(1,3) 1.672 estimate D2E/DX2 ! ! R3 R(1,17) 1.8361 estimate D2E/DX2 ! ! R4 R(3,14) 1.4345 estimate D2E/DX2 ! ! R5 R(4,5) 1.4032 estimate D2E/DX2 ! ! R6 R(4,9) 1.3955 estimate D2E/DX2 ! ! R7 R(4,10) 1.0895 estimate D2E/DX2 ! ! R8 R(5,6) 1.4079 estimate D2E/DX2 ! ! R9 R(5,14) 1.5008 estimate D2E/DX2 ! ! R10 R(6,7) 1.4046 estimate D2E/DX2 ! ! R11 R(6,17) 1.4854 estimate D2E/DX2 ! ! R12 R(7,8) 1.3951 estimate D2E/DX2 ! ! R13 R(7,11) 1.0884 estimate D2E/DX2 ! ! R14 R(8,9) 1.3997 estimate D2E/DX2 ! ! R15 R(8,12) 1.0891 estimate D2E/DX2 ! ! R16 R(9,13) 1.0884 estimate D2E/DX2 ! ! R17 R(14,15) 1.1106 estimate D2E/DX2 ! ! R18 R(14,16) 1.1113 estimate D2E/DX2 ! ! R19 R(17,18) 1.106 estimate D2E/DX2 ! ! R20 R(17,19) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.9542 estimate D2E/DX2 ! ! A2 A(2,1,17) 107.0928 estimate D2E/DX2 ! ! A3 A(3,1,17) 97.3871 estimate D2E/DX2 ! ! A4 A(1,3,14) 123.6178 estimate D2E/DX2 ! ! A5 A(5,4,9) 120.4376 estimate D2E/DX2 ! ! A6 A(5,4,10) 119.9214 estimate D2E/DX2 ! ! A7 A(9,4,10) 119.6405 estimate D2E/DX2 ! ! A8 A(4,5,6) 119.5577 estimate D2E/DX2 ! ! A9 A(4,5,14) 118.7765 estimate D2E/DX2 ! ! A10 A(6,5,14) 121.662 estimate D2E/DX2 ! ! A11 A(5,6,7) 119.6989 estimate D2E/DX2 ! ! A12 A(5,6,17) 119.609 estimate D2E/DX2 ! ! A13 A(7,6,17) 120.6706 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.2551 estimate D2E/DX2 ! ! A15 A(6,7,11) 119.8777 estimate D2E/DX2 ! ! A16 A(8,7,11) 119.8659 estimate D2E/DX2 ! ! A17 A(7,8,9) 120.1008 estimate D2E/DX2 ! ! A18 A(7,8,12) 119.9461 estimate D2E/DX2 ! ! A19 A(9,8,12) 119.952 estimate D2E/DX2 ! ! A20 A(4,9,8) 119.9477 estimate D2E/DX2 ! ! A21 A(4,9,13) 120.0233 estimate D2E/DX2 ! ! A22 A(8,9,13) 120.0276 estimate D2E/DX2 ! ! A23 A(3,14,5) 115.9316 estimate D2E/DX2 ! ! A24 A(3,14,15) 103.9305 estimate D2E/DX2 ! ! A25 A(3,14,16) 104.1932 estimate D2E/DX2 ! ! A26 A(5,14,15) 112.0535 estimate D2E/DX2 ! ! A27 A(5,14,16) 110.8591 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.3234 estimate D2E/DX2 ! ! A29 A(1,17,6) 108.1567 estimate D2E/DX2 ! ! A30 A(1,17,18) 108.4881 estimate D2E/DX2 ! ! A31 A(1,17,19) 109.7175 estimate D2E/DX2 ! ! A32 A(6,17,18) 111.3977 estimate D2E/DX2 ! ! A33 A(6,17,19) 112.6373 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.369 estimate D2E/DX2 ! ! D1 D(2,1,3,14) -74.8026 estimate D2E/DX2 ! ! D2 D(17,1,3,14) 37.3316 estimate D2E/DX2 ! ! D3 D(2,1,17,6) 57.5441 estimate D2E/DX2 ! ! D4 D(2,1,17,18) 178.5086 estimate D2E/DX2 ! ! D5 D(2,1,17,19) -65.6741 estimate D2E/DX2 ! ! D6 D(3,1,17,6) -59.283 estimate D2E/DX2 ! ! D7 D(3,1,17,18) 61.6815 estimate D2E/DX2 ! ! D8 D(3,1,17,19) 177.4988 estimate D2E/DX2 ! ! D9 D(1,3,14,5) 3.3144 estimate D2E/DX2 ! ! D10 D(1,3,14,15) 126.7343 estimate D2E/DX2 ! ! D11 D(1,3,14,16) -118.7845 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -0.4516 estimate D2E/DX2 ! ! D13 D(9,4,5,14) 178.8503 estimate D2E/DX2 ! ! D14 D(10,4,5,6) 179.2766 estimate D2E/DX2 ! ! D15 D(10,4,5,14) -1.4216 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.4485 estimate D2E/DX2 ! ! D17 D(5,4,9,13) -179.9941 estimate D2E/DX2 ! ! D18 D(10,4,9,8) -179.2805 estimate D2E/DX2 ! ! D19 D(10,4,9,13) 0.2769 estimate D2E/DX2 ! ! D20 D(4,5,6,7) 0.0708 estimate D2E/DX2 ! ! D21 D(4,5,6,17) -178.2528 estimate D2E/DX2 ! ! D22 D(14,5,6,7) -179.2102 estimate D2E/DX2 ! ! D23 D(14,5,6,17) 2.4661 estimate D2E/DX2 ! ! D24 D(4,5,14,3) 149.7011 estimate D2E/DX2 ! ! D25 D(4,5,14,15) 30.635 estimate D2E/DX2 ! ! D26 D(4,5,14,16) -91.8059 estimate D2E/DX2 ! ! D27 D(6,5,14,3) -31.0124 estimate D2E/DX2 ! ! D28 D(6,5,14,15) -150.0785 estimate D2E/DX2 ! ! D29 D(6,5,14,16) 87.4806 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 0.3128 estimate D2E/DX2 ! ! D31 D(5,6,7,11) -179.2717 estimate D2E/DX2 ! ! D32 D(17,6,7,8) 178.6183 estimate D2E/DX2 ! ! D33 D(17,6,7,11) -0.9662 estimate D2E/DX2 ! ! D34 D(5,6,17,1) 45.0974 estimate D2E/DX2 ! ! D35 D(5,6,17,18) -74.0421 estimate D2E/DX2 ! ! D36 D(5,6,17,19) 166.5277 estimate D2E/DX2 ! ! D37 D(7,6,17,1) -133.2096 estimate D2E/DX2 ! ! D38 D(7,6,17,18) 107.6509 estimate D2E/DX2 ! ! D39 D(7,6,17,19) -11.7793 estimate D2E/DX2 ! ! D40 D(6,7,8,9) -0.3189 estimate D2E/DX2 ! ! D41 D(6,7,8,12) -179.9485 estimate D2E/DX2 ! ! D42 D(11,7,8,9) 179.2656 estimate D2E/DX2 ! ! D43 D(11,7,8,12) -0.3639 estimate D2E/DX2 ! ! D44 D(7,8,9,4) -0.0615 estimate D2E/DX2 ! ! D45 D(7,8,9,13) -179.6189 estimate D2E/DX2 ! ! D46 D(12,8,9,4) 179.568 estimate D2E/DX2 ! ! D47 D(12,8,9,13) 0.0107 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.085077 -0.289894 0.007332 2 8 0 -1.807568 -0.980654 -1.247137 3 8 0 -1.700369 1.336382 -0.044829 4 6 0 1.969150 1.108629 -0.554306 5 6 0 0.728767 0.800488 0.025001 6 6 0 0.535689 -0.458906 0.624015 7 6 0 1.585661 -1.391757 0.636750 8 6 0 2.817264 -1.071712 0.064859 9 6 0 3.010460 0.179965 -0.531068 10 1 0 2.121301 2.077025 -1.029883 11 1 0 1.435840 -2.370590 1.088516 12 1 0 3.627688 -1.799173 0.076808 13 1 0 3.969805 0.426084 -0.982354 14 6 0 -0.356734 1.836542 0.001859 15 1 0 -0.285523 2.495301 -0.889487 16 1 0 -0.329463 2.458855 0.922165 17 6 0 -0.788766 -0.800900 1.203003 18 1 0 -0.961851 -0.268409 2.156803 19 1 0 -0.890300 -1.877564 1.424891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458716 0.000000 3 O 1.671973 2.612603 0.000000 4 C 4.325282 4.371352 3.711712 0.000000 5 C 3.017775 3.350194 2.488526 1.403245 0.000000 6 C 2.697643 3.043729 2.944549 2.429077 1.407896 7 C 3.883888 3.902824 4.324961 2.795999 2.431963 8 C 4.964624 4.808191 5.120543 2.420031 2.805092 9 C 5.145400 5.007313 4.875001 1.395451 2.429071 10 H 4.936774 4.983233 4.015476 1.089548 2.163672 11 H 4.230261 4.231654 4.986173 3.884359 3.418589 12 H 5.909182 5.653743 6.183421 3.406518 3.894183 13 H 6.176868 5.952064 5.818803 2.156783 3.414567 14 C 2.740243 3.406098 1.434467 2.499783 1.500752 15 H 3.435111 3.811404 2.014530 2.668100 2.176572 16 H 3.387436 4.326764 2.018516 3.047409 2.162160 17 C 1.836077 2.659597 2.637438 3.786890 2.501008 18 H 2.425350 3.579014 2.822755 4.223401 2.923236 19 H 2.440832 2.964045 3.625705 4.583778 3.428270 6 7 8 9 10 6 C 0.000000 7 C 1.404569 0.000000 8 C 2.427709 1.395111 0.000000 9 C 2.804793 2.421603 1.399696 0.000000 10 H 3.417673 3.885489 3.405491 2.153661 0.000000 11 H 2.163462 1.088418 2.154829 3.407024 4.973806 12 H 3.414119 2.156246 1.089096 2.160433 4.303357 13 H 3.893171 3.407372 2.160648 1.088382 2.478877 14 C 2.540193 3.820720 4.305366 3.790284 2.694992 15 H 3.419418 4.576019 4.823033 4.043853 2.446930 16 H 3.057893 4.310032 4.806430 4.296546 3.156348 17 C 1.485385 2.511505 3.791064 4.289897 4.662266 18 H 2.151361 3.172111 4.393545 4.817151 5.016159 19 H 2.165049 2.643399 4.030523 4.824431 5.543864 11 12 13 14 15 11 H 0.000000 12 H 2.480780 0.000000 13 H 4.304749 2.488099 0.000000 14 C 4.700437 5.394410 4.655857 0.000000 15 H 5.527430 5.889775 4.732663 1.110645 0.000000 16 H 5.144658 5.874051 5.122798 1.111297 1.812551 17 C 2.725052 4.665826 5.378222 2.930102 3.936586 18 H 3.362934 5.266259 5.887092 3.072583 4.168380 19 H 2.401489 4.715473 5.892558 4.013016 4.984381 16 17 18 19 16 H 0.000000 17 C 3.303912 0.000000 18 H 3.059774 1.106002 0.000000 19 H 4.401341 1.103970 1.769236 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 16 0 2.114244 -0.397386 0.110657 2 8 0 1.794917 -0.764425 1.485854 3 8 0 1.818601 1.214810 -0.219361 4 6 0 -1.859708 1.302759 0.269637 5 6 0 -0.635873 0.804866 -0.203045 6 6 0 -0.509577 -0.567111 -0.492695 7 6 0 -1.608801 -1.421568 -0.307161 8 6 0 -2.823193 -0.914281 0.155706 9 6 0 -2.950016 0.449492 0.444128 10 1 0 -1.960556 2.361373 0.506868 11 1 0 -1.510935 -2.484705 -0.518858 12 1 0 -3.672031 -1.581512 0.298562 13 1 0 -3.896150 0.842895 0.811065 14 6 0 0.504417 1.760142 -0.401651 15 1 0 0.465990 2.609674 0.312737 16 1 0 0.514471 2.153737 -1.440863 17 6 0 0.796357 -1.102211 -0.955915 18 1 0 1.001691 -0.814080 -2.003797 19 1 0 0.839837 -2.204808 -0.922191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9718678 0.7882418 0.6594358 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.995342081927 -0.750951358025 0.209111835670 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 O2 Shell 2 SP 6 bf 10 - 13 3.391902069932 -1.444554270920 2.807857024977 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 O3 Shell 3 SP 6 bf 14 - 17 3.436657344642 2.295658538874 -0.414532438055 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 C4 Shell 4 SP 6 bf 18 - 21 -3.514338444537 2.461857102624 0.509540197019 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 22 - 25 -1.201625402637 1.520977154857 -0.383700005731 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 26 - 29 -0.962961005614 -1.071684642966 -0.931059314332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -3.040193728485 -2.686375108785 -0.580449875623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -5.335062111712 -1.727740713552 0.294241149273 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 C9 Shell 9 SP 6 bf 38 - 41 -5.574723132844 0.849417357565 0.839279681439 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 H10 Shell 10 S 6 bf 42 - 42 -3.704914636297 4.462348969235 0.957842425998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -2.855253272254 -4.695412014353 -0.980499938609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -6.939132136432 -2.988623869190 0.564200115439 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 45 - 45 -7.362655581794 1.592841050906 1.532690154135 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 C14 Shell 14 SP 6 bf 46 - 49 0.953210081798 3.326185702285 -0.759010412200 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.880593459823 4.931569413643 0.590987055801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 0.972208623412 4.069973297626 -2.722836742780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.504897070849 -2.082876551214 -1.806416861163 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.892922371286 -1.538387410451 -3.786627863050 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 1.587062583914 -4.166483657537 -1.742688625125 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 344.5189358992 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) = -0.772073906095E-01 A.U. after 22 cycles NFock= 21 Conv=0.48D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10339 -1.06661 -0.99936 -0.98191 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80819 -0.78447 -0.70462 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60556 -0.57990 -0.56721 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52634 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00062 0.00460 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23757 0.24178 0.27441 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10339 -1.06661 -0.99936 -0.98191 1 1 S 1S 0.57342 -0.16802 -0.05303 0.02651 0.08321 2 1PX -0.18071 0.00708 -0.02523 -0.06848 0.01268 3 1PY 0.00894 0.03240 0.17738 -0.05011 0.14035 4 1PZ 0.17268 -0.12595 -0.18227 -0.16480 -0.05022 5 1D 0 0.04638 -0.02784 -0.04168 -0.02199 -0.01830 6 1D+1 -0.00804 0.01166 0.01764 0.02248 0.00243 7 1D-1 -0.03040 0.01491 0.01056 0.01863 -0.00600 8 1D+2 -0.01176 0.00536 -0.01145 0.00947 -0.02365 9 1D-2 0.00448 -0.00420 -0.01568 0.00948 -0.00717 10 2 O 1S 0.47864 -0.25626 -0.33192 -0.23440 -0.09944 11 1PX 0.03304 -0.02941 -0.03628 -0.03362 -0.00044 12 1PY 0.07732 -0.02927 -0.00923 -0.03142 0.01704 13 1PZ -0.26282 0.10951 0.11414 0.04289 0.01599 14 3 O 1S 0.28670 0.04797 0.62547 -0.17065 0.43312 15 1PX -0.06855 -0.05936 -0.19116 0.05575 0.05899 16 1PY -0.12486 0.03426 -0.00040 -0.04981 -0.09659 17 1PZ 0.03399 -0.02239 -0.02829 -0.01726 0.01970 18 4 C 1S 0.05700 0.34200 -0.09850 -0.30882 -0.19531 19 1PX 0.02430 0.02683 0.05761 0.04208 -0.16304 20 1PY -0.02307 -0.11712 0.05823 0.02394 -0.04633 21 1PZ -0.00958 -0.03184 -0.00510 -0.00850 0.04529 22 5 C 1S 0.15495 0.37769 0.06911 -0.05787 -0.39549 23 1PX 0.04274 -0.07698 0.13685 0.08764 -0.02957 24 1PY -0.03904 -0.05921 0.06420 -0.17601 -0.09006 25 1PZ -0.00762 0.00820 -0.02403 -0.06272 0.00662 26 6 C 1S 0.19464 0.34954 -0.04128 0.38895 -0.09597 27 1PX 0.05638 -0.10112 0.08506 0.08825 -0.08679 28 1PY 0.01968 0.05662 0.05001 -0.11824 -0.14892 29 1PZ 0.00799 0.03383 -0.01975 -0.05008 0.00391 30 7 C 1S 0.07684 0.32289 -0.16520 0.21075 0.25512 31 1PX 0.03219 -0.00439 0.03385 0.14505 -0.12118 32 1PY 0.03040 0.12372 -0.04254 0.00399 0.00503 33 1PZ -0.00084 0.02152 -0.01829 -0.04454 0.03820 34 8 C 1S 0.03881 0.31534 -0.19858 -0.10308 0.37628 35 1PX 0.02195 0.09698 -0.04160 0.05713 0.03216 36 1PY 0.00957 0.07478 -0.03670 -0.10402 0.00172 37 1PZ -0.00438 -0.01679 0.00615 -0.03644 -0.00982 38 9 C 1S 0.03575 0.31776 -0.18357 -0.29517 0.18278 39 1PX 0.02044 0.11107 -0.03776 -0.04989 -0.04417 40 1PY -0.00580 -0.04051 0.03610 -0.03469 -0.14215 41 1PZ -0.00692 -0.04204 0.01862 0.00900 -0.01203 42 10 H 1S 0.01624 0.10326 -0.01909 -0.13356 -0.10117 43 11 H 1S 0.02612 0.09299 -0.05306 0.10816 0.10449 44 12 H 1S 0.00835 0.08980 -0.06510 -0.03937 0.15804 45 13 H 1S 0.00741 0.09043 -0.05957 -0.11859 0.07462 46 14 C 1S 0.13840 0.17029 0.36037 -0.16150 -0.27360 47 1PX 0.03381 -0.04591 0.14916 -0.02115 0.20557 48 1PY -0.07554 -0.04642 -0.08136 -0.02183 -0.00201 49 1PZ 0.01622 0.00658 0.01626 -0.02705 0.00392 50 15 H 1S 0.04191 0.06480 0.13036 -0.08928 -0.12508 51 16 H 1S 0.04507 0.06661 0.13794 -0.06148 -0.12118 52 17 C 1S 0.23716 0.08122 0.03035 0.44594 -0.06226 53 1PX 0.02367 -0.08406 0.00720 -0.09488 0.03067 54 1PY 0.05881 0.02477 0.04059 0.01499 -0.02363 55 1PZ 0.07850 -0.00229 -0.01659 0.01394 -0.00402 56 18 H 1S 0.08260 0.03726 0.02937 0.18716 -0.02667 57 19 H 1S 0.08335 0.02786 -0.00765 0.19464 -0.01512 6 7 8 9 10 O O O O O Eigenvalues -- -0.92022 -0.86487 -0.80819 -0.78447 -0.70462 1 1 S 1S -0.22249 0.00795 0.35013 0.15189 -0.29711 2 1PX 0.05608 -0.07145 -0.02056 0.00506 -0.00106 3 1PY -0.06086 -0.17849 0.09506 -0.02702 -0.02839 4 1PZ 0.18546 -0.07090 -0.11438 -0.05810 -0.01105 5 1D 0 0.02960 0.01209 -0.02340 -0.00319 0.00671 6 1D+1 -0.02319 0.01484 0.01148 0.00598 0.00561 7 1D-1 -0.01082 0.01945 0.00235 0.00737 0.00315 8 1D+2 0.01404 0.02818 -0.01680 -0.00665 -0.00350 9 1D-2 -0.00423 0.01283 -0.00617 0.00657 0.00744 10 2 O 1S 0.29134 -0.02797 -0.32221 -0.11944 0.30761 11 1PX 0.02086 -0.01788 0.00586 0.01219 -0.03205 12 1PY 0.00053 -0.04205 0.04369 -0.00280 -0.06223 13 1PZ -0.00101 -0.01525 -0.08308 -0.04585 0.17350 14 3 O 1S -0.03995 -0.24066 -0.19238 -0.00998 0.20681 15 1PX -0.14976 -0.16736 0.10766 0.03654 0.05960 16 1PY 0.20092 0.15139 -0.28474 -0.01877 0.09298 17 1PZ -0.02213 -0.06628 0.04773 0.01339 -0.01906 18 4 C 1S -0.30929 -0.13757 -0.13256 0.31335 0.11175 19 1PX 0.11908 -0.12392 0.21324 0.04152 0.23511 20 1PY 0.02670 0.02517 -0.00373 0.18038 0.01848 21 1PZ -0.03195 0.04044 -0.06727 0.02101 -0.07047 22 5 C 1S 0.02670 -0.18256 0.23775 -0.13978 0.16364 23 1PX 0.12862 0.17099 0.06499 -0.14598 -0.15108 24 1PY 0.00850 0.14583 0.07404 0.30333 0.05239 25 1PZ -0.04359 -0.03749 -0.00951 0.10270 0.05290 26 6 C 1S 0.07483 -0.19304 -0.16113 -0.25316 -0.12620 27 1PX -0.15117 0.19073 -0.00127 -0.08261 0.11633 28 1PY -0.03961 -0.07795 0.20607 -0.26089 0.12346 29 1PZ 0.03227 -0.07525 0.05514 -0.01391 -0.05460 30 7 C 1S 0.34548 -0.12301 -0.03938 0.32044 -0.14931 31 1PX -0.05211 -0.13263 -0.23149 -0.06177 -0.21537 32 1PY -0.00056 -0.06397 0.00273 -0.18308 -0.01258 33 1PZ 0.01352 0.02910 0.07561 -0.01226 0.05120 34 8 C 1S 0.16990 0.27191 0.26243 -0.05521 0.20895 35 1PX 0.10191 -0.13744 -0.02778 0.15716 -0.07409 36 1PY -0.15993 0.06584 -0.10302 -0.21823 -0.12487 37 1PZ -0.06103 0.05365 -0.00960 -0.08702 -0.00472 38 9 C 1S -0.28321 0.24971 -0.17773 -0.18818 -0.20469 39 1PX -0.04485 -0.12300 -0.02667 0.12721 0.08328 40 1PY -0.14700 -0.12010 -0.20100 0.17245 -0.14032 41 1PZ -0.01338 0.01473 -0.02883 -0.00642 -0.05257 42 10 H 1S -0.13453 -0.03369 -0.08272 0.24649 0.03860 43 11 H 1S 0.15212 -0.02697 -0.04114 0.24961 -0.07716 44 12 H 1S 0.08226 0.16480 0.16596 -0.02439 0.17948 45 13 H 1S -0.13802 0.15179 -0.11400 -0.11387 -0.18171 46 14 C 1S 0.29795 0.32562 0.02517 0.07287 -0.19855 47 1PX 0.03502 0.01382 -0.24013 -0.03430 0.01501 48 1PY 0.03578 0.08798 -0.06871 0.12856 -0.10312 49 1PZ -0.00673 -0.03954 0.00145 0.02825 0.04974 50 15 H 1S 0.13765 0.16292 -0.01158 0.10601 -0.12039 51 16 H 1S 0.13886 0.18009 -0.00245 0.04487 -0.14372 52 17 C 1S -0.26101 0.32734 -0.12672 0.09285 0.24590 53 1PX -0.08936 0.08036 0.17915 0.12740 0.02551 54 1PY -0.02481 -0.04380 0.10279 -0.13026 -0.09295 55 1PZ 0.00389 -0.04211 0.05293 -0.02630 -0.19552 56 18 H 1S -0.13013 0.17204 -0.05210 0.05156 0.21434 57 19 H 1S -0.10169 0.17160 -0.11252 0.12374 0.16665 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60556 -0.57990 -0.56721 1 1 S 1S 0.14037 0.01163 0.02161 -0.07897 -0.06602 2 1PX -0.03521 0.17943 -0.01236 -0.08737 -0.08675 3 1PY -0.26566 0.19172 -0.06881 0.01339 0.22385 4 1PZ -0.05246 0.02035 0.13558 -0.03928 0.02133 5 1D 0 0.02366 -0.00554 -0.00615 -0.02107 -0.01822 6 1D+1 0.00771 -0.00415 -0.01552 0.00473 0.00155 7 1D-1 0.01152 -0.00568 0.01953 0.02166 0.03079 8 1D+2 0.03058 -0.04246 0.00762 -0.01107 -0.00155 9 1D-2 0.01937 -0.00187 0.01073 -0.01356 -0.02284 10 2 O 1S -0.15089 0.08054 -0.18410 0.08032 0.07075 11 1PX 0.01717 0.08871 0.01856 -0.08525 -0.08782 12 1PY -0.08359 0.06945 0.02774 -0.01800 0.15113 13 1PZ -0.15829 0.10481 -0.16145 0.10305 0.14090 14 3 O 1S -0.01754 0.08716 0.04497 -0.05716 -0.12714 15 1PX -0.16915 0.37088 -0.02282 -0.22126 -0.08491 16 1PY 0.26658 -0.14125 0.18215 -0.10662 -0.15156 17 1PZ -0.10896 0.07070 0.29425 0.16557 0.28298 18 4 C 1S 0.00087 -0.12158 0.00672 -0.13444 0.03464 19 1PX 0.01977 0.12946 0.21984 0.02476 -0.20385 20 1PY -0.24669 -0.14402 0.06601 -0.25659 0.05515 21 1PZ -0.04394 -0.11224 0.02985 0.01135 0.12442 22 5 C 1S -0.06494 -0.00215 0.01768 0.16401 -0.19052 23 1PX -0.20309 -0.11446 -0.07739 0.15195 0.15306 24 1PY -0.14765 0.17581 0.05921 0.09825 -0.03058 25 1PZ 0.05730 -0.03301 0.22009 0.10846 0.04645 26 6 C 1S -0.07891 -0.03217 0.09495 -0.20789 0.04315 27 1PX -0.16264 -0.18188 0.04068 -0.06448 0.13271 28 1PY 0.08474 -0.15854 -0.16617 0.03848 -0.02881 29 1PZ 0.10270 -0.07667 0.10388 0.10110 -0.04435 30 7 C 1S -0.05148 -0.00909 -0.09732 0.13790 -0.03207 31 1PX -0.07152 0.15421 0.18560 -0.02224 -0.17039 32 1PY 0.23885 0.15503 0.04456 -0.19508 0.21809 33 1PZ 0.07881 -0.06587 0.01934 0.01257 0.09300 34 8 C 1S -0.01633 -0.04404 0.06542 -0.14808 0.07900 35 1PX 0.22494 0.03918 -0.20309 0.18014 0.23980 36 1PY 0.13200 0.28134 0.05933 0.11939 0.02132 37 1PZ -0.03986 0.01475 0.11128 -0.00573 -0.06152 38 9 C 1S -0.07061 0.06369 -0.04006 0.15717 -0.04700 39 1PX 0.28183 -0.00365 -0.09891 -0.03010 0.26670 40 1PY -0.09114 -0.20476 -0.17994 0.03637 0.00360 41 1PZ -0.09970 -0.06074 0.04059 0.05139 -0.05666 42 10 H 1S -0.16151 -0.17347 0.04286 -0.24570 0.09323 43 11 H 1S -0.18729 -0.08257 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1PX 0.40294 0.29796 0.40556 -0.05767 -0.16997 48 1PY -0.39930 0.29300 0.14331 -0.14463 -0.12253 49 1PZ 0.09187 -0.07863 -0.00898 0.09374 -0.05342 50 15 H 1S 0.11685 0.00591 -0.01917 -0.11114 0.09646 51 16 H 1S 0.03123 -0.02456 0.01279 0.00643 -0.04409 52 17 C 1S -0.03986 -0.16932 0.12975 -0.11919 0.02828 53 1PX 0.02239 0.31673 -0.32119 0.16448 -0.13419 54 1PY -0.06153 -0.15552 0.18607 0.00790 0.22177 55 1PZ -0.02675 -0.17136 0.15118 -0.17064 -0.07002 56 18 H 1S 0.03993 -0.07563 0.06545 -0.13048 -0.15032 57 19 H 1S -0.09058 -0.04700 0.11703 0.13046 0.23863 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17879 0.18103 0.18814 0.19308 1 1 S 1S 0.00328 -0.00470 -0.00399 -0.00226 0.00685 2 1PX 0.00003 0.00360 -0.00648 -0.01444 -0.00331 3 1PY 0.02933 0.00275 0.01806 0.02206 0.00734 4 1PZ -0.00708 -0.00906 -0.02038 -0.03388 0.01477 5 1D 0 0.01725 -0.01618 -0.03733 -0.05079 -0.00419 6 1D+1 -0.01516 -0.02367 -0.06894 -0.14086 -0.00415 7 1D-1 0.04280 -0.01056 -0.01678 0.01718 -0.03762 8 1D+2 0.04680 0.00033 -0.00588 0.03664 0.05976 9 1D-2 0.03869 0.01531 0.06631 0.04191 -0.00821 10 2 O 1S 0.00291 0.00284 0.00533 0.00853 -0.00547 11 1PX 0.00866 0.00737 0.02432 0.04437 0.00146 12 1PY -0.01706 0.00583 0.00700 -0.00037 -0.00465 13 1PZ -0.00720 -0.00266 -0.00158 -0.00582 0.01355 14 3 O 1S 0.01252 0.00272 -0.00979 0.00905 0.00470 15 1PX -0.03076 0.00036 0.00974 -0.02381 -0.01766 16 1PY 0.02158 -0.00144 -0.00047 0.01363 0.00444 17 1PZ -0.00410 0.00555 -0.01645 0.01098 -0.06663 18 4 C 1S -0.04991 0.06646 -0.23474 0.28584 0.10091 19 1PX 0.32131 0.37650 -0.05998 -0.06275 0.10713 20 1PY 0.17733 -0.00169 0.18485 -0.22375 -0.10525 21 1PZ -0.07115 -0.11987 0.05540 -0.03512 -0.02150 22 5 C 1S -0.03093 -0.35862 0.06843 -0.16810 -0.08487 23 1PX 0.06319 0.24500 -0.22316 0.12610 0.11362 24 1PY -0.26384 0.13698 0.07522 -0.00396 -0.07067 25 1PZ -0.05134 -0.03913 0.07489 0.00264 -0.13608 26 6 C 1S -0.03760 0.31439 -0.00982 -0.11960 -0.06440 27 1PX -0.03664 -0.29541 -0.00739 0.20483 0.07510 28 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0.23647 -0.29116 -0.03330 0.06946 -0.05174 49 1PZ 0.07652 -0.03203 -0.01267 -0.01231 -0.02727 50 15 H 1S -0.31866 0.48496 0.10352 -0.11052 0.08995 51 16 H 1S -0.12010 0.30488 0.07882 -0.09322 0.03531 52 17 C 1S -0.07104 -0.22274 0.06797 -0.37932 -0.20095 53 1PX -0.03253 0.00354 0.01159 0.11177 -0.06345 54 1PY 0.12827 0.10086 -0.06302 0.19130 -0.00636 55 1PZ 0.06100 0.11538 -0.05767 0.16853 0.11108 56 18 H 1S 0.07386 0.20733 -0.07530 0.30542 0.21599 57 19 H 1S 0.15209 0.23380 -0.11119 0.39166 0.11741 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23757 1 1 S 1S -0.00451 -0.02629 0.00981 -0.00606 0.01110 2 1PX -0.00650 -0.00739 0.00387 -0.00647 -0.01026 3 1PY 0.00167 -0.04033 0.01831 -0.00817 -0.04487 4 1PZ 0.00445 -0.00380 0.00581 -0.00327 -0.00792 5 1D 0 -0.01785 0.26200 -0.16921 0.08943 -0.14768 6 1D+1 -0.05250 0.09924 -0.08301 0.02377 -0.16920 7 1D-1 0.01861 0.68463 -0.37593 0.20367 0.02215 8 1D+2 0.01803 0.10096 0.00651 -0.04143 -0.21671 9 1D-2 -0.03801 0.06040 -0.03389 -0.01833 0.92347 10 2 O 1S -0.00025 0.00887 -0.00432 0.00167 -0.00396 11 1PX 0.01120 -0.00281 0.01078 -0.00320 0.06172 12 1PY -0.00412 -0.11068 0.05990 -0.03085 0.04752 13 1PZ -0.00020 -0.06869 0.03542 -0.01636 0.03823 14 3 O 1S -0.00091 0.01029 -0.00084 0.00089 0.01490 15 1PX -0.00085 0.06222 -0.03379 0.02030 -0.08982 16 1PY -0.00477 -0.13921 0.06439 -0.02803 -0.02716 17 1PZ -0.00078 -0.01690 0.00741 -0.00602 -0.00273 18 4 C 1S 0.22560 0.06569 0.15256 -0.05491 0.00934 19 1PX -0.19325 0.04861 0.05878 -0.05070 -0.00031 20 1PY 0.14320 -0.03756 0.13525 0.30474 0.00207 21 1PZ 0.08859 -0.01849 0.00795 0.07294 0.00040 22 5 C 1S 0.09141 -0.00654 0.01442 0.16804 0.00822 23 1PX 0.01923 0.05914 0.07692 -0.12821 0.01191 24 1PY -0.00760 -0.04381 -0.11856 -0.12878 -0.01118 25 1PZ -0.00656 -0.03801 -0.04345 0.01835 -0.00489 26 6 C 1S 0.06990 -0.01551 -0.04724 -0.13438 -0.00730 27 1PX -0.04920 -0.02748 -0.06710 0.16018 0.01363 28 1PY -0.14240 -0.05082 -0.12424 -0.11974 -0.01700 29 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0.00000 1.10479 39 1PX 0.00000 0.00000 0.00000 1.04668 40 1PY 0.00000 0.00000 0.00000 0.00000 0.99012 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.02287 42 10 H 1S 0.00000 0.85289 43 11 H 1S 0.00000 0.00000 0.84620 44 12 H 1S 0.00000 0.00000 0.00000 0.85443 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.85009 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.09685 47 1PX 0.00000 0.80124 48 1PY 0.00000 0.00000 0.99363 49 1PZ 0.00000 0.00000 0.00000 1.11924 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85354 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.86080 52 17 C 1S 0.00000 1.13317 53 1PX 0.00000 0.00000 1.11515 54 1PY 0.00000 0.00000 0.00000 1.18805 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.17270 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 0.80713 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 S 1S 1.83439 2 1PX 1.07472 3 1PY 0.73853 4 1PZ 0.76697 5 1D 0 0.09151 6 1D+1 0.09334 7 1D-1 0.10800 8 1D+2 0.05205 9 1D-2 0.01775 10 2 O 1S 1.88394 11 1PX 1.77184 12 1PY 1.65123 13 1PZ 1.36812 14 3 O 1S 1.86246 15 1PX 1.38019 16 1PY 1.46539 17 1PZ 1.87782 18 4 C 1S 1.10516 19 1PX 0.97072 20 1PY 1.06043 21 1PZ 0.98884 22 5 C 1S 1.10108 23 1PX 0.98444 24 1PY 0.98575 25 1PZ 1.04009 26 6 C 1S 1.07875 27 1PX 0.92136 28 1PY 0.94391 29 1PZ 0.95548 30 7 C 1S 1.10822 31 1PX 0.98561 32 1PY 1.06834 33 1PZ 1.03207 34 8 C 1S 1.10528 35 1PX 1.02435 36 1PY 1.00492 37 1PZ 0.97657 38 9 C 1S 1.10479 39 1PX 1.04668 40 1PY 0.99012 41 1PZ 1.02287 42 10 H 1S 0.85289 43 11 H 1S 0.84620 44 12 H 1S 0.85443 45 13 H 1S 0.85009 46 14 C 1S 1.09685 47 1PX 0.80124 48 1PY 0.99363 49 1PZ 1.11924 50 15 H 1S 0.85354 51 16 H 1S 0.86080 52 17 C 1S 1.13317 53 1PX 1.11515 54 1PY 1.18805 55 1PZ 1.17270 56 18 H 1S 0.80713 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.777265 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.675130 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.585862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111361 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.899504 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194251 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.111127 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164468 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854431 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850088 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010957 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853540 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860802 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609069 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807131 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810777 Mulliken charges: 1 1 S 1.222735 2 O -0.675130 3 O -0.585862 4 C -0.125151 5 C -0.111361 6 C 0.100496 7 C -0.194251 8 C -0.111127 9 C -0.164468 10 H 0.147115 11 H 0.153800 12 H 0.145569 13 H 0.149912 14 C -0.010957 15 H 0.146460 16 H 0.139198 17 C -0.609069 18 H 0.192869 19 H 0.189223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.222735 2 O -0.675130 3 O -0.585862 4 C 0.021964 5 C -0.111361 6 C 0.100496 7 C -0.040451 8 C 0.034442 9 C -0.014556 14 C 0.274702 17 C -0.226977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6176 Y= 0.1617 Z= -3.7761 Tot= 3.8297 N-N= 3.445189358992D+02 E-N=-6.173598401810D+02 KE=-3.445385467736D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160606 -0.946843 2 O -1.103386 -1.079005 3 O -1.066615 -0.930412 4 O -0.999364 -0.990432 5 O -0.981915 -0.939553 6 O -0.920219 -0.884577 7 O -0.864873 -0.843812 8 O -0.808193 -0.729557 9 O -0.784471 -0.773730 10 O -0.704622 -0.677360 11 O -0.649153 -0.585672 12 O -0.614002 -0.546844 13 O -0.605562 -0.563880 14 O -0.579899 -0.574396 15 O -0.567208 -0.527774 16 O -0.547353 -0.484153 17 O -0.528230 -0.507417 18 O -0.526344 -0.456164 19 O -0.514901 -0.487341 20 O -0.490341 -0.426833 21 O -0.477021 -0.449561 22 O -0.468101 -0.387545 23 O -0.447661 -0.433617 24 O -0.439972 -0.360123 25 O -0.406690 -0.299250 26 O -0.398220 -0.294289 27 O -0.359301 -0.384728 28 O -0.351584 -0.381448 29 O -0.323488 -0.280611 30 V 0.000622 -0.244911 31 V 0.004605 -0.274495 32 V 0.011890 -0.160650 33 V 0.030064 -0.154416 34 V 0.053170 -0.121415 35 V 0.090115 -0.236905 36 V 0.115175 -0.137767 37 V 0.123887 -0.211240 38 V 0.138618 -0.195336 39 V 0.160812 -0.229689 40 V 0.169828 -0.217493 41 V 0.174435 -0.173062 42 V 0.178791 -0.214516 43 V 0.181030 -0.221548 44 V 0.188143 -0.220764 45 V 0.193079 -0.243318 46 V 0.200372 -0.248414 47 V 0.202284 -0.261669 48 V 0.209572 -0.247707 49 V 0.211053 -0.232326 50 V 0.216528 -0.130220 51 V 0.220709 -0.229564 52 V 0.222614 -0.147353 53 V 0.223794 -0.208112 54 V 0.227154 -0.189571 55 V 0.237565 -0.121034 56 V 0.241785 -0.103814 57 V 0.274410 -0.031707 Total kinetic energy from orbitals=-3.445385467736D+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 16 -0.000074183 -0.000020160 0.000051858 2 8 -0.000109515 0.000199377 -0.000022467 3 8 0.000215335 0.000117513 0.000250435 4 6 0.000027926 -0.000038191 -0.000018462 5 6 -0.000026861 -0.000001081 -0.000070793 6 6 0.000021357 -0.000043674 -0.000045816 7 6 0.000042530 0.000027181 0.000033331 8 6 0.000059144 0.000034393 0.000099745 9 6 0.000034566 0.000034193 0.000064396 10 1 0.000001845 -0.000005918 -0.000002727 11 1 0.000003390 0.000005198 0.000004571 12 1 -0.000002550 0.000013993 0.000014409 13 1 -0.000000877 0.000005076 0.000010984 14 6 -0.000133711 0.000024218 -0.000185213 15 1 -0.000058453 -0.000153439 0.000126402 16 1 -0.000020804 -0.000098573 -0.000210738 17 6 0.000013917 -0.000083987 -0.000066053 18 1 0.000004863 -0.000022377 -0.000015788 19 1 0.000002082 0.000006259 -0.000018076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250435 RMS 0.000082185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264272 RMS 0.000093960 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05773 0.06618 0.07164 Eigenvalues --- 0.08011 0.09313 0.10237 0.12344 0.12452 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21042 0.21786 0.22000 0.22649 0.23134 Eigenvalues --- 0.24051 0.24654 0.31305 0.32463 0.32532 Eigenvalues --- 0.33027 0.33109 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37454 0.39566 0.40417 Eigenvalues --- 0.41479 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92150 RFO step: Lambda=-2.15128168D-05 EMin= 1.07725449D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00691862 RMS(Int)= 0.00002394 Iteration 2 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75657 -0.00010 0.00000 -0.00010 -0.00010 2.75647 R2 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R3 3.46968 0.00010 0.00000 0.00051 0.00051 3.47019 R4 2.71075 -0.00023 0.00000 -0.00075 -0.00075 2.71000 R5 2.65175 0.00003 0.00000 0.00012 0.00012 2.65187 R6 2.63702 0.00000 0.00000 -0.00006 -0.00006 2.63696 R7 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R8 2.66054 -0.00002 0.00000 0.00022 0.00022 2.66075 R9 2.83601 0.00001 0.00000 0.00006 0.00006 2.83607 R10 2.65425 0.00003 0.00000 0.00012 0.00012 2.65437 R11 2.80697 0.00007 0.00000 0.00040 0.00040 2.80737 R12 2.63638 0.00001 0.00000 -0.00002 -0.00002 2.63636 R13 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R14 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R15 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R16 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R17 2.09881 -0.00020 0.00000 -0.00060 -0.00060 2.09821 R18 2.10005 -0.00023 0.00000 -0.00071 -0.00071 2.09934 R19 2.09004 -0.00003 0.00000 -0.00008 -0.00008 2.08996 R20 2.08620 -0.00001 0.00000 -0.00003 -0.00003 2.08617 A1 1.97142 -0.00016 0.00000 -0.00119 -0.00119 1.97023 A2 1.86912 0.00026 0.00000 0.00176 0.00176 1.87088 A3 1.69973 -0.00009 0.00000 0.00057 0.00056 1.70029 A4 2.15754 0.00002 0.00000 0.00046 0.00045 2.15799 A5 2.10203 0.00001 0.00000 0.00029 0.00028 2.10231 A6 2.09302 0.00000 0.00000 -0.00011 -0.00011 2.09291 A7 2.08812 -0.00001 0.00000 -0.00016 -0.00016 2.08796 A8 2.08668 0.00000 0.00000 -0.00016 -0.00016 2.08651 A9 2.07304 0.00007 0.00000 -0.00061 -0.00061 2.07243 A10 2.12340 -0.00007 0.00000 0.00072 0.00071 2.12411 A11 2.08914 -0.00001 0.00000 -0.00025 -0.00025 2.08889 A12 2.08757 -0.00007 0.00000 0.00101 0.00100 2.08857 A13 2.10610 0.00008 0.00000 -0.00063 -0.00063 2.10547 A14 2.09885 0.00001 0.00000 0.00031 0.00031 2.09916 A15 2.09226 0.00000 0.00000 -0.00014 -0.00014 2.09212 A16 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A17 2.09615 0.00000 0.00000 -0.00009 -0.00009 2.09606 A18 2.09345 0.00000 0.00000 0.00005 0.00005 2.09350 A19 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A20 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09337 A21 2.09480 0.00000 0.00000 0.00004 0.00004 2.09485 A22 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A23 2.02339 0.00023 0.00000 0.00177 0.00176 2.02515 A24 1.81393 -0.00003 0.00000 0.00007 0.00007 1.81400 A25 1.81851 -0.00017 0.00000 -0.00132 -0.00132 1.81720 A26 1.95570 0.00004 0.00000 0.00049 0.00049 1.95619 A27 1.93486 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A28 1.90805 0.00001 0.00000 -0.00020 -0.00020 1.90786 A29 1.88769 0.00022 0.00000 0.00292 0.00292 1.89061 A30 1.89348 -0.00018 0.00000 -0.00165 -0.00164 1.89183 A31 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A32 1.94426 -0.00007 0.00000 -0.00113 -0.00113 1.94313 A33 1.96589 -0.00005 0.00000 -0.00012 -0.00012 1.96577 A34 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 D1 -1.30555 -0.00019 0.00000 0.00091 0.00091 -1.30465 D2 0.65156 0.00001 0.00000 0.00282 0.00281 0.65437 D3 1.00433 0.00001 0.00000 0.00427 0.00427 1.00861 D4 3.11556 -0.00006 0.00000 0.00366 0.00366 3.11922 D5 -1.14623 -0.00011 0.00000 0.00231 0.00231 -1.14392 D6 -1.03468 0.00014 0.00000 0.00480 0.00480 -1.02988 D7 1.07654 0.00007 0.00000 0.00419 0.00419 1.08074 D8 3.09794 0.00003 0.00000 0.00285 0.00285 3.10078 D9 0.05785 -0.00021 0.00000 -0.00861 -0.00862 0.04923 D10 2.21193 -0.00004 0.00000 -0.00685 -0.00685 2.20508 D11 -2.07318 -0.00010 0.00000 -0.00756 -0.00756 -2.08074 D12 -0.00788 -0.00008 0.00000 -0.00300 -0.00300 -0.01088 D13 3.12153 -0.00013 0.00000 -0.00777 -0.00777 3.11376 D14 3.12897 0.00000 0.00000 0.00066 0.00066 3.12962 D15 -0.02481 -0.00005 0.00000 -0.00411 -0.00411 -0.02892 D16 0.00783 0.00005 0.00000 0.00191 0.00191 0.00974 D17 -3.14149 0.00006 0.00000 0.00242 0.00242 -3.13907 D18 -3.12903 -0.00002 0.00000 -0.00174 -0.00174 -3.13077 D19 0.00483 -0.00002 0.00000 -0.00123 -0.00123 0.00361 D20 0.00124 0.00003 0.00000 0.00136 0.00136 0.00260 D21 -3.11110 -0.00001 0.00000 -0.00342 -0.00342 -3.11452 D22 -3.12781 0.00008 0.00000 0.00628 0.00628 -3.12153 D23 0.04304 0.00004 0.00000 0.00150 0.00150 0.04454 D24 2.61278 0.00022 0.00000 0.01168 0.01168 2.62446 D25 0.53468 0.00006 0.00000 0.00991 0.00991 0.54459 D26 -1.60232 0.00009 0.00000 0.01048 0.01048 -1.59184 D27 -0.54127 0.00017 0.00000 0.00680 0.00680 -0.53447 D28 -2.61936 0.00001 0.00000 0.00503 0.00503 -2.61433 D29 1.52682 0.00003 0.00000 0.00560 0.00560 1.53243 D30 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D31 -3.12888 -0.00002 0.00000 -0.00180 -0.00180 -3.13068 D32 3.11748 0.00008 0.00000 0.00623 0.00623 3.12370 D33 -0.01686 0.00002 0.00000 0.00306 0.00306 -0.01380 D34 0.78710 -0.00020 0.00000 -0.00688 -0.00689 0.78021 D35 -1.29228 -0.00007 0.00000 -0.00604 -0.00604 -1.29832 D36 2.90646 -0.00002 0.00000 -0.00450 -0.00450 2.90196 D37 -2.32495 -0.00024 0.00000 -0.01172 -0.01173 -2.33667 D38 1.87886 -0.00011 0.00000 -0.01088 -0.01088 1.86798 D39 -0.20559 -0.00006 0.00000 -0.00934 -0.00934 -0.21493 D40 -0.00557 -0.00007 0.00000 -0.00248 -0.00248 -0.00804 D41 -3.14069 -0.00005 0.00000 -0.00209 -0.00209 3.14040 D42 3.12878 0.00000 0.00000 0.00069 0.00069 3.12946 D43 -0.00635 0.00002 0.00000 0.00108 0.00108 -0.00528 D44 -0.00107 0.00002 0.00000 0.00084 0.00084 -0.00023 D45 -3.13494 0.00002 0.00000 0.00033 0.00033 -3.13461 D46 3.13405 0.00000 0.00000 0.00045 0.00045 3.13451 D47 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036178 0.001800 NO RMS Displacement 0.006917 0.001200 NO Predicted change in Energy=-1.078951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.091232 -0.285069 0.014457 2 8 0 -1.826713 -0.971551 -1.245093 3 8 0 -1.701347 1.339827 -0.036330 4 6 0 1.969236 1.107138 -0.557101 5 6 0 0.727903 0.797931 0.019751 6 6 0 0.535140 -0.461503 0.619050 7 6 0 1.587021 -1.392231 0.635726 8 6 0 2.820443 -1.069800 0.069141 9 6 0 3.012855 0.181278 -0.528158 10 1 0 2.121408 2.075698 -1.032324 11 1 0 1.438135 -2.370436 1.089146 12 1 0 3.632741 -1.795045 0.085994 13 1 0 3.973493 0.429291 -0.975626 14 6 0 -0.356152 1.835589 -0.001219 15 1 0 -0.289336 2.491022 -0.894957 16 1 0 -0.321682 2.460892 0.916361 17 6 0 -0.788484 -0.804581 1.199835 18 1 0 -0.956921 -0.276660 2.156955 19 1 0 -0.890534 -1.882077 1.417329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458661 0.000000 3 O 1.671788 2.611377 0.000000 4 C 4.330395 4.382181 3.714637 0.000000 5 C 3.020006 3.355139 2.489588 1.403309 0.000000 6 C 2.700832 3.051807 2.945536 2.429115 1.408010 7 C 3.891187 3.920208 4.327721 2.795670 2.431938 8 C 4.974268 4.830416 5.124842 2.419874 2.805278 9 C 5.153991 5.026373 4.879327 1.395419 2.429295 10 H 4.941185 4.991858 4.018328 1.089542 2.163656 11 H 4.237941 4.250268 4.988897 3.884034 3.418565 12 H 5.920221 5.679399 6.188285 3.406389 3.894355 13 H 6.186394 5.973052 5.823672 2.156777 3.414752 14 C 2.740062 3.404380 1.434071 2.499416 1.500783 15 H 3.432280 3.804672 2.014017 2.670287 2.176700 16 H 3.388959 4.326507 2.016900 3.041718 2.161244 17 C 1.836346 2.661478 2.638164 3.787680 2.502014 18 H 2.424259 3.579572 2.824482 4.224144 2.925921 19 H 2.441344 2.965464 3.626459 4.583892 3.428557 6 7 8 9 10 6 C 0.000000 7 C 1.404631 0.000000 8 C 2.427970 1.395102 0.000000 9 C 2.805054 2.421479 1.399637 0.000000 10 H 3.417700 3.885163 3.405295 2.153529 0.000000 11 H 2.163427 1.088413 2.154725 3.406855 4.973490 12 H 3.414325 2.156255 1.089079 2.160392 4.303186 13 H 3.893428 3.407293 2.160633 1.088376 2.478728 14 C 2.540820 3.821053 4.305461 3.790069 2.694278 15 H 3.418974 4.576392 4.824900 4.046471 2.450112 16 H 3.059890 4.309114 4.801720 4.289803 3.148719 17 C 1.485595 2.511290 3.791195 4.290461 4.663262 18 H 2.150712 3.167061 4.388224 4.814422 5.018087 19 H 2.165138 2.643697 4.030974 4.824811 5.544057 11 12 13 14 15 11 H 0.000000 12 H 2.480663 0.000000 13 H 4.304625 2.488135 0.000000 14 C 4.700959 5.394477 4.655424 0.000000 15 H 5.527621 5.891971 4.735922 1.110326 0.000000 16 H 5.144759 5.868558 5.114249 1.110921 1.811858 17 C 2.724332 4.665715 5.378801 2.932566 3.936788 18 H 3.355653 5.259217 5.883911 3.079000 4.173716 19 H 2.401853 4.715935 5.892997 4.014833 4.983182 16 17 18 19 16 H 0.000000 17 C 3.310828 0.000000 18 H 3.071937 1.105961 0.000000 19 H 4.408621 1.103954 1.768845 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 16 0 2.118210 -0.395794 0.105579 2 8 0 1.811767 -0.754644 1.485800 3 8 0 1.817771 1.214251 -0.229631 4 6 0 -1.861967 1.302221 0.270688 5 6 0 -0.637298 0.802334 -0.197903 6 6 0 -0.511609 -0.570486 -0.484361 7 6 0 -1.612846 -1.422965 -0.301210 8 6 0 -2.828850 -0.913048 0.154449 9 6 0 -2.954641 0.451174 0.440914 10 1 0 -1.962604 2.361530 0.504863 11 1 0 -1.516098 -2.486381 -0.511993 12 1 0 -3.679604 -1.578605 0.293532 13 1 0 -3.901907 0.846743 0.802540 14 6 0 0.501907 1.757956 -0.401237 15 1 0 0.467774 2.606386 0.314182 16 1 0 0.505182 2.152856 -1.439597 17 6 0 0.793384 -1.108494 -0.947542 18 1 0 0.994071 -0.828012 -1.998353 19 1 0 0.837043 -2.210823 -0.906570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9765202 0.7857330 0.6574566 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4188072529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001485 -0.000733 -0.000227 Ang= 0.19 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) = -0.772237257470E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 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 16 0.000025074 -0.000134256 0.000082994 2 8 0.000010152 0.000131162 0.000043348 3 8 0.000088814 0.000007521 0.000297160 4 6 0.000023467 0.000087953 0.000165131 5 6 -0.000051386 -0.000150951 0.000101950 6 6 -0.000059819 0.000052881 -0.000008968 7 6 0.000027394 0.000083549 0.000170460 8 6 -0.000002489 -0.000041495 -0.000033288 9 6 0.000006384 0.000004401 -0.000017667 10 1 -0.000028164 -0.000022386 -0.000077029 11 1 -0.000020056 -0.000028113 -0.000050476 12 1 0.000001998 0.000008275 0.000021269 13 1 -0.000002666 0.000002663 -0.000004108 14 6 -0.000099211 -0.000060185 -0.000289027 15 1 0.000031656 -0.000086894 -0.000048493 16 1 0.000040299 0.000079811 0.000000618 17 6 0.000012129 0.000057605 -0.000311876 18 1 0.000006941 0.000012743 0.000061985 19 1 -0.000010519 -0.000004284 -0.000103983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311876 RMS 0.000093841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179063 RMS 0.000057318 Search for a local minimum. Step number 2 out of a maximum of 111 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 1 2 DE= -1.63D-05 DEPred=-1.08D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.0454D-01 1.1298D-01 Trust test= 1.51D+00 RLast= 3.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02084 0.02118 0.02120 0.02131 Eigenvalues --- 0.02553 0.04531 0.05852 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12376 0.12477 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21101 0.21695 0.22000 0.22645 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32505 0.32655 Eigenvalues --- 0.33034 0.33246 0.34520 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37591 0.39520 0.40648 Eigenvalues --- 0.41478 0.44349 0.45289 0.45804 0.46258 Eigenvalues --- 0.92110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.45859159D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08083 -1.08083 Iteration 1 RMS(Cart)= 0.01385315 RMS(Int)= 0.00010913 Iteration 2 RMS(Cart)= 0.00012961 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75647 -0.00010 -0.00011 -0.00021 -0.00032 2.75615 R2 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R3 3.47019 -0.00018 0.00055 -0.00172 -0.00116 3.46903 R4 2.71000 -0.00007 -0.00081 -0.00048 -0.00129 2.70871 R5 2.65187 -0.00002 0.00013 -0.00004 0.00008 2.65195 R6 2.63696 0.00001 -0.00007 -0.00002 -0.00008 2.63688 R7 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05898 R8 2.66075 -0.00015 0.00023 -0.00030 -0.00009 2.66067 R9 2.83607 -0.00004 0.00006 -0.00010 -0.00005 2.83602 R10 2.65437 -0.00002 0.00013 -0.00004 0.00008 2.65445 R11 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R12 2.63636 0.00000 -0.00002 -0.00004 -0.00006 2.63630 R13 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R14 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R15 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R16 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R17 2.09821 -0.00001 -0.00065 0.00002 -0.00063 2.09758 R18 2.09934 0.00005 -0.00077 0.00040 -0.00037 2.09897 R19 2.08996 0.00006 -0.00008 0.00038 0.00030 2.09026 R20 2.08617 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 A1 1.97023 -0.00011 -0.00129 -0.00199 -0.00327 1.96696 A2 1.87088 0.00005 0.00190 0.00050 0.00241 1.87329 A3 1.70029 -0.00002 0.00061 0.00036 0.00090 1.70119 A4 2.15799 -0.00002 0.00048 0.00032 0.00069 2.15868 A5 2.10231 -0.00001 0.00031 0.00028 0.00057 2.10288 A6 2.09291 0.00000 -0.00012 -0.00019 -0.00031 2.09260 A7 2.08796 0.00001 -0.00017 -0.00009 -0.00026 2.08770 A8 2.08651 0.00002 -0.00018 -0.00009 -0.00026 2.08625 A9 2.07243 -0.00005 -0.00066 -0.00176 -0.00236 2.07007 A10 2.12411 0.00003 0.00077 0.00185 0.00253 2.12664 A11 2.08889 0.00003 -0.00027 -0.00015 -0.00042 2.08847 A12 2.08857 -0.00002 0.00108 0.00168 0.00269 2.09125 A13 2.10547 -0.00001 -0.00068 -0.00153 -0.00217 2.10330 A14 2.09916 -0.00001 0.00033 0.00034 0.00066 2.09982 A15 2.09212 0.00000 -0.00015 -0.00018 -0.00033 2.09179 A16 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A17 2.09606 -0.00002 -0.00010 -0.00020 -0.00030 2.09576 A18 2.09350 0.00001 0.00005 0.00005 0.00010 2.09361 A19 2.09360 0.00001 0.00005 0.00015 0.00019 2.09379 A20 2.09337 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A21 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A22 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A23 2.02515 0.00004 0.00190 0.00149 0.00329 2.02844 A24 1.81400 0.00006 0.00007 0.00063 0.00074 1.81473 A25 1.81720 -0.00004 -0.00143 -0.00016 -0.00156 1.81564 A26 1.95619 -0.00003 0.00053 -0.00083 -0.00028 1.95591 A27 1.93394 -0.00006 -0.00099 -0.00102 -0.00198 1.93196 A28 1.90786 0.00002 -0.00021 -0.00001 -0.00023 1.90762 A29 1.89061 0.00015 0.00315 0.00352 0.00662 1.89723 A30 1.89183 -0.00007 -0.00178 -0.00066 -0.00243 1.88940 A31 1.91529 -0.00004 0.00039 -0.00145 -0.00104 1.91425 A32 1.94313 -0.00004 -0.00122 -0.00052 -0.00174 1.94139 A33 1.96577 -0.00005 -0.00013 -0.00122 -0.00134 1.96443 A34 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85561 D1 -1.30465 -0.00001 0.00098 0.00861 0.00959 -1.29505 D2 0.65437 0.00000 0.00304 0.00874 0.01174 0.66611 D3 1.00861 -0.00004 0.00462 0.00301 0.00763 1.01624 D4 3.11922 -0.00005 0.00396 0.00405 0.00799 3.12722 D5 -1.14392 -0.00006 0.00250 0.00315 0.00565 -1.13827 D6 -1.02988 0.00007 0.00519 0.00488 0.01010 -1.01978 D7 1.08074 0.00007 0.00453 0.00593 0.01046 1.09120 D8 3.10078 0.00006 0.00308 0.00503 0.00812 3.10890 D9 0.04923 -0.00015 -0.00931 -0.01795 -0.02727 0.02196 D10 2.20508 -0.00012 -0.00741 -0.01761 -0.02502 2.18006 D11 -2.08074 -0.00008 -0.00817 -0.01744 -0.02560 -2.10633 D12 -0.01088 -0.00001 -0.00325 0.00000 -0.00325 -0.01414 D13 3.11376 0.00000 -0.00840 0.00040 -0.00798 3.10578 D14 3.12962 -0.00005 0.00071 -0.00451 -0.00380 3.12582 D15 -0.02892 -0.00004 -0.00444 -0.00410 -0.00853 -0.03745 D16 0.00974 0.00000 0.00206 -0.00105 0.00102 0.01075 D17 -3.13907 -0.00001 0.00262 -0.00158 0.00104 -3.13803 D18 -3.13077 0.00004 -0.00188 0.00344 0.00157 -3.12921 D19 0.00361 0.00003 -0.00133 0.00291 0.00159 0.00519 D20 0.00260 0.00002 0.00147 0.00155 0.00302 0.00562 D21 -3.11452 0.00004 -0.00370 0.00150 -0.00220 -3.11673 D22 -3.12153 0.00001 0.00679 0.00117 0.00795 -3.11357 D23 0.04454 0.00003 0.00162 0.00112 0.00273 0.04727 D24 2.62446 0.00013 0.01262 0.01302 0.02566 2.65011 D25 0.54459 0.00003 0.01071 0.01174 0.02246 0.56706 D26 -1.59184 0.00007 0.01133 0.01308 0.02439 -1.56745 D27 -0.53447 0.00014 0.00735 0.01342 0.02079 -0.51368 D28 -2.61433 0.00005 0.00544 0.01213 0.01759 -2.59674 D29 1.53243 0.00008 0.00605 0.01347 0.01952 1.55194 D30 0.00682 -0.00001 0.00147 -0.00206 -0.00058 0.00625 D31 -3.13068 0.00003 -0.00195 0.00216 0.00022 -3.13046 D32 3.12370 -0.00004 0.00673 -0.00197 0.00475 3.12845 D33 -0.01380 0.00000 0.00331 0.00225 0.00555 -0.00826 D34 0.78021 -0.00010 -0.00744 -0.00902 -0.01649 0.76372 D35 -1.29832 -0.00008 -0.00653 -0.01012 -0.01665 -1.31496 D36 2.90196 -0.00008 -0.00486 -0.00919 -0.01407 2.88789 D37 -2.33667 -0.00008 -0.01268 -0.00908 -0.02178 -2.35845 D38 1.86798 -0.00006 -0.01176 -0.01018 -0.02194 1.84605 D39 -0.21493 -0.00005 -0.01009 -0.00926 -0.01936 -0.23429 D40 -0.00804 0.00000 -0.00268 0.00101 -0.00167 -0.00972 D41 3.14040 0.00001 -0.00226 0.00104 -0.00122 3.13919 D42 3.12946 -0.00004 0.00074 -0.00321 -0.00247 3.12699 D43 -0.00528 -0.00003 0.00116 -0.00318 -0.00201 -0.00729 D44 -0.00023 0.00001 0.00091 0.00055 0.00146 0.00123 D45 -3.13461 0.00002 0.00036 0.00107 0.00144 -3.13317 D46 3.13451 0.00000 0.00049 0.00051 0.00100 3.13551 D47 0.00013 0.00001 -0.00006 0.00104 0.00098 0.00111 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058155 0.001800 NO RMS Displacement 0.013848 0.001200 NO Predicted change in Energy=-1.626335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.101265 -0.276156 0.028671 2 8 0 -1.857487 -0.950357 -1.241458 3 8 0 -1.702768 1.346417 -0.015523 4 6 0 1.969485 1.105639 -0.558752 5 6 0 0.726700 0.794513 0.014035 6 6 0 0.534582 -0.464876 0.613530 7 6 0 1.589876 -1.391644 0.637354 8 6 0 2.825502 -1.066199 0.077406 9 6 0 3.016381 0.183810 -0.522444 10 1 0 2.120063 2.072859 -1.037259 11 1 0 1.441580 -2.369970 1.090748 12 1 0 3.640380 -1.788310 0.101084 13 1 0 3.978189 0.434152 -0.966071 14 6 0 -0.355062 1.834505 -0.007702 15 1 0 -0.297468 2.477261 -0.910822 16 1 0 -0.304875 2.472072 0.900429 17 6 0 -0.787934 -0.812839 1.193592 18 1 0 -0.949795 -0.298149 2.159197 19 1 0 -0.890110 -1.893017 1.396924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458493 0.000000 3 O 1.671376 2.608070 0.000000 4 C 4.338829 4.397605 3.720015 0.000000 5 C 3.023894 3.361377 2.491543 1.403353 0.000000 6 C 2.706541 3.065724 2.946561 2.428932 1.407965 7 C 3.903758 3.950820 4.331827 2.794852 2.431642 8 C 4.989947 4.866539 5.131722 2.419575 2.805571 9 C 5.167746 5.055483 4.886614 1.395378 2.429693 10 H 4.947089 5.000244 4.023145 1.089567 2.163527 11 H 4.250155 4.282327 4.992223 3.883220 3.418233 12 H 5.937874 5.721113 6.195913 3.406203 3.894623 13 H 6.201113 6.003984 5.831727 2.156778 3.415061 14 C 2.739606 3.396306 1.433389 2.497683 1.500755 15 H 3.423103 3.780416 2.013762 2.672897 2.176217 16 H 3.397019 4.325657 2.014987 3.028046 2.159641 17 C 1.835731 2.663141 2.638421 3.788750 2.503807 18 H 2.421882 3.579628 2.828599 4.228483 2.933644 19 H 2.439929 2.964031 3.626204 4.581910 3.427722 6 7 8 9 10 6 C 0.000000 7 C 1.404675 0.000000 8 C 2.428442 1.395073 0.000000 9 C 2.805452 2.421178 1.399563 0.000000 10 H 3.417448 3.884355 3.404968 2.153353 0.000000 11 H 2.163277 1.088430 2.154512 3.406491 4.972674 12 H 3.414683 2.156269 1.089051 2.160422 4.303002 13 H 3.893818 3.407131 2.160691 1.088370 2.478520 14 C 2.542548 3.821900 4.305498 3.788981 2.691290 15 H 3.416449 4.574641 4.825520 4.048747 2.454380 16 H 3.068006 4.311333 4.795413 4.276851 3.129589 17 C 1.485462 2.509660 3.790380 4.290793 4.664804 18 H 2.149479 3.156210 4.379111 4.811864 5.026235 19 H 2.164033 2.641714 4.028713 4.822640 5.542072 11 12 13 14 15 11 H 0.000000 12 H 2.480420 0.000000 13 H 4.304415 2.488428 0.000000 14 C 4.702353 5.394458 4.653656 0.000000 15 H 5.525054 5.892852 4.739049 1.109990 0.000000 16 H 5.150893 5.861301 5.097212 1.110726 1.811274 17 C 2.721391 4.664234 5.379131 2.939204 3.936226 18 H 3.339566 5.246534 5.881206 3.097963 4.189684 19 H 2.399585 4.713333 5.890653 4.019164 4.977575 16 17 18 19 16 H 0.000000 17 C 3.333157 0.000000 18 H 3.110393 1.106119 0.000000 19 H 4.432044 1.103888 1.768680 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 16 0 2.124623 -0.394098 0.097222 2 8 0 1.838569 -0.732495 1.486776 3 8 0 1.816901 1.211123 -0.252163 4 6 0 -1.865222 1.302032 0.269585 5 6 0 -0.639386 0.797894 -0.191468 6 6 0 -0.515262 -0.576403 -0.471226 7 6 0 -1.620410 -1.424784 -0.292317 8 6 0 -2.838249 -0.910198 0.152987 9 6 0 -2.961660 0.455021 0.435341 10 1 0 -1.963647 2.361972 0.501959 11 1 0 -1.524983 -2.489393 -0.497702 12 1 0 -3.691963 -1.572843 0.287548 13 1 0 -3.909819 0.854529 0.790215 14 6 0 0.498500 1.754176 -0.398848 15 1 0 0.473138 2.595640 0.324596 16 1 0 0.487548 2.158867 -1.433168 17 6 0 0.788159 -1.122231 -0.929225 18 1 0 0.982315 -0.861652 -1.986534 19 1 0 0.830860 -2.223612 -0.868340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9850542 0.7817452 0.6543323 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2792289846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003200 -0.001194 -0.000246 Ang= 0.39 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) = -0.772470215628E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 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 16 0.000103138 -0.000116639 0.000013494 2 8 0.000153192 -0.000113396 -0.000054581 3 8 -0.000058834 0.000058502 0.000518707 4 6 0.000061106 0.000117521 0.000029479 5 6 -0.000109781 -0.000338503 0.000339055 6 6 -0.000015407 0.000244601 -0.000054894 7 6 0.000043757 -0.000063232 0.000017071 8 6 -0.000034381 -0.000078893 -0.000082462 9 6 -0.000019449 0.000000181 -0.000065618 10 1 0.000008552 0.000018612 -0.000010742 11 1 0.000009619 -0.000020209 0.000010122 12 1 0.000006266 0.000005950 0.000021925 13 1 0.000000796 0.000004868 0.000004400 14 6 -0.000064981 -0.000062072 -0.000392502 15 1 0.000128104 0.000019972 -0.000264640 16 1 -0.000011292 0.000233718 0.000173736 17 6 -0.000190045 0.000197653 -0.000252973 18 1 0.000031267 0.000032458 0.000137469 19 1 -0.000041629 -0.000141091 -0.000087044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518707 RMS 0.000145869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307947 RMS 0.000085242 Search for a local minimum. Step number 3 out of a maximum of 111 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 1 2 3 DE= -2.33D-05 DEPred=-1.63D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 5.0454D-01 2.6987D-01 Trust test= 1.43D+00 RLast= 9.00D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00165 0.01173 0.01486 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04612 0.06183 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10322 0.12366 0.12502 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21215 0.21717 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25808 0.31352 0.32510 0.32912 Eigenvalues --- 0.33112 0.33422 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35597 0.38678 0.39680 0.40795 Eigenvalues --- 0.41479 0.44521 0.45349 0.45805 0.46262 Eigenvalues --- 0.92351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47348232D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78614 -0.76198 -0.02416 Iteration 1 RMS(Cart)= 0.01691292 RMS(Int)= 0.00019031 Iteration 2 RMS(Cart)= 0.00022009 RMS(Int)= 0.00006078 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75615 0.00013 -0.00025 0.00016 -0.00009 2.75606 R2 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15785 R3 3.46903 -0.00031 -0.00090 -0.00149 -0.00236 3.46667 R4 2.70871 0.00007 -0.00103 -0.00040 -0.00145 2.70726 R5 2.65195 0.00008 0.00007 0.00044 0.00050 2.65245 R6 2.63688 0.00001 -0.00006 -0.00005 -0.00010 2.63678 R7 2.05898 0.00002 0.00004 0.00008 0.00012 2.05910 R8 2.66067 -0.00018 -0.00006 -0.00009 -0.00019 2.66047 R9 2.83602 0.00008 -0.00004 0.00073 0.00065 2.83667 R10 2.65445 0.00010 0.00007 0.00049 0.00055 2.65500 R11 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80730 R12 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63623 R13 2.05683 0.00002 0.00003 0.00008 0.00010 2.05694 R14 2.64479 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R15 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05795 R16 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R17 2.09758 0.00023 -0.00051 0.00056 0.00004 2.09762 R18 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R19 2.09026 0.00013 0.00023 0.00048 0.00071 2.09097 R20 2.08605 0.00013 -0.00010 0.00060 0.00051 2.08655 A1 1.96696 0.00002 -0.00260 -0.00071 -0.00329 1.96367 A2 1.87329 -0.00019 0.00194 -0.00009 0.00185 1.87515 A3 1.70119 0.00011 0.00072 -0.00005 0.00051 1.70169 A4 2.15868 -0.00008 0.00055 -0.00059 -0.00034 2.15834 A5 2.10288 -0.00002 0.00045 0.00027 0.00068 2.10357 A6 2.09260 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A7 2.08770 0.00000 -0.00021 -0.00023 -0.00042 2.08728 A8 2.08625 0.00002 -0.00021 -0.00021 -0.00038 2.08588 A9 2.07007 -0.00017 -0.00187 -0.00190 -0.00362 2.06646 A10 2.12664 0.00016 0.00201 0.00213 0.00394 2.13058 A11 2.08847 0.00003 -0.00033 -0.00016 -0.00048 2.08799 A12 2.09125 0.00002 0.00214 0.00127 0.00326 2.09451 A13 2.10330 -0.00004 -0.00172 -0.00112 -0.00271 2.10058 A14 2.09982 -0.00002 0.00053 0.00027 0.00076 2.10058 A15 2.09179 0.00002 -0.00027 0.00000 -0.00025 2.09154 A16 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09107 A17 2.09576 -0.00001 -0.00024 -0.00013 -0.00036 2.09540 A18 2.09361 0.00000 0.00008 0.00005 0.00013 2.09374 A19 2.09379 0.00001 0.00015 0.00008 0.00023 2.09403 A20 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09281 A21 2.09492 0.00000 0.00006 0.00000 0.00006 2.09497 A22 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A23 2.02844 -0.00015 0.00263 0.00084 0.00319 2.03163 A24 1.81473 0.00016 0.00058 0.00126 0.00194 1.81667 A25 1.81564 0.00001 -0.00126 -0.00132 -0.00250 1.81313 A26 1.95591 -0.00010 -0.00021 -0.00094 -0.00109 1.95482 A27 1.93196 0.00008 -0.00158 0.00002 -0.00150 1.93047 A28 1.90762 0.00002 -0.00019 0.00017 -0.00004 1.90758 A29 1.89723 -0.00007 0.00528 0.00138 0.00657 1.90380 A30 1.88940 0.00009 -0.00195 0.00039 -0.00155 1.88785 A31 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A32 1.94139 0.00001 -0.00139 -0.00030 -0.00169 1.93970 A33 1.96443 0.00001 -0.00106 -0.00062 -0.00164 1.96279 A34 1.85561 0.00002 -0.00030 0.00019 -0.00013 1.85548 D1 -1.29505 0.00022 0.00756 0.01302 0.02059 -1.27447 D2 0.66611 0.00007 0.00930 0.01266 0.02190 0.68801 D3 1.01624 -0.00003 0.00610 0.00053 0.00666 1.02290 D4 3.12722 0.00000 0.00637 0.00121 0.00756 3.13477 D5 -1.13827 0.00004 0.00450 0.00108 0.00557 -1.13269 D6 -1.01978 -0.00004 0.00805 0.00136 0.00947 -1.01031 D7 1.09120 -0.00001 0.00832 0.00204 0.01037 1.10157 D8 3.10890 0.00003 0.00645 0.00191 0.00839 3.11729 D9 0.02196 -0.00009 -0.02165 -0.02059 -0.04224 -0.02028 D10 2.18006 -0.00019 -0.01983 -0.02031 -0.04015 2.13991 D11 -2.10633 -0.00011 -0.02030 -0.02015 -0.04042 -2.14675 D12 -0.01414 0.00003 -0.00263 -0.00097 -0.00361 -0.01775 D13 3.10578 0.00010 -0.00646 0.00015 -0.00629 3.09948 D14 3.12582 -0.00001 -0.00297 0.00064 -0.00235 3.12347 D15 -0.03745 0.00005 -0.00681 0.00176 -0.00503 -0.04248 D16 0.01075 -0.00002 0.00084 0.00084 0.00169 0.01244 D17 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D18 -3.12921 0.00002 0.00119 -0.00077 0.00043 -3.12878 D19 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D20 0.00562 -0.00002 0.00240 0.00018 0.00258 0.00820 D21 -3.11673 0.00004 -0.00182 0.00062 -0.00121 -3.11793 D22 -3.11357 -0.00008 0.00641 -0.00092 0.00547 -3.10810 D23 0.04727 -0.00002 0.00219 -0.00049 0.00168 0.04895 D24 2.65011 0.00002 0.02045 0.01343 0.03391 2.68402 D25 0.56706 0.00001 0.01790 0.01187 0.02980 0.59686 D26 -1.56745 0.00000 0.01943 0.01230 0.03169 -1.53575 D27 -0.51368 0.00009 0.01650 0.01455 0.03109 -0.48259 D28 -2.59674 0.00007 0.01395 0.01298 0.02699 -2.56976 D29 1.55194 0.00006 0.01548 0.01341 0.02888 1.58082 D30 0.00625 -0.00001 -0.00042 0.00074 0.00033 0.00658 D31 -3.13046 0.00001 0.00013 -0.00119 -0.00105 -3.13151 D32 3.12845 -0.00007 0.00388 0.00033 0.00420 3.13266 D33 -0.00826 -0.00004 0.00444 -0.00160 0.00282 -0.00543 D34 0.76372 0.00003 -0.01313 -0.00641 -0.01958 0.74414 D35 -1.31496 -0.00005 -0.01323 -0.00758 -0.02081 -1.33577 D36 2.88789 -0.00009 -0.01117 -0.00719 -0.01838 2.86952 D37 -2.35845 0.00008 -0.01740 -0.00598 -0.02343 -2.38188 D38 1.84605 0.00000 -0.01751 -0.00715 -0.02465 1.82140 D39 -0.23429 -0.00004 -0.01544 -0.00676 -0.02222 -0.25651 D40 -0.00972 0.00003 -0.00137 -0.00089 -0.00227 -0.01199 D41 3.13919 0.00000 -0.00101 -0.00201 -0.00302 3.13617 D42 3.12699 0.00000 -0.00193 0.00104 -0.00089 3.12610 D43 -0.00729 -0.00002 -0.00156 -0.00008 -0.00164 -0.00893 D44 0.00123 -0.00001 0.00117 0.00010 0.00126 0.00249 D45 -3.13317 -0.00001 0.00114 -0.00069 0.00046 -3.13272 D46 3.13551 0.00001 0.00080 0.00122 0.00201 3.13752 D47 0.00111 0.00001 0.00077 0.00043 0.00120 0.00231 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.055964 0.001800 NO RMS Displacement 0.016899 0.001200 NO Predicted change in Energy=-1.451893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.111138 -0.265919 0.045453 2 8 0 -1.887102 -0.923135 -1.237099 3 8 0 -1.704055 1.354493 0.013720 4 6 0 1.969426 1.104101 -0.559711 5 6 0 0.725079 0.790906 0.009189 6 6 0 0.533809 -0.468565 0.608543 7 6 0 1.592611 -1.391582 0.638584 8 6 0 2.830453 -1.062710 0.085675 9 6 0 3.019734 0.186563 -0.516096 10 1 0 2.118874 2.070623 -1.040120 11 1 0 1.445554 -2.369800 1.092748 12 1 0 3.648273 -1.781145 0.116982 13 1 0 3.982987 0.439969 -0.954790 14 6 0 -0.354314 1.833772 -0.016153 15 1 0 -0.309103 2.456874 -0.933665 16 1 0 -0.284722 2.490300 0.877244 17 6 0 -0.787721 -0.822957 1.187209 18 1 0 -0.942251 -0.325371 2.163354 19 1 0 -0.890420 -1.906707 1.371871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458446 0.000000 3 O 1.671064 2.604926 0.000000 4 C 4.346744 4.409235 3.726390 0.000000 5 C 3.026933 3.363727 2.493660 1.403616 0.000000 6 C 2.711804 3.077960 2.947098 2.428805 1.407862 7 C 3.916208 3.980708 4.335827 2.793982 2.431462 8 C 5.005579 4.901483 5.139048 2.419289 2.806126 9 C 5.181305 5.082156 4.894788 1.395323 2.430349 10 H 4.952868 5.004921 4.029666 1.089629 2.163652 11 H 4.263004 4.315973 4.995467 3.882403 3.418076 12 H 5.955825 5.762820 6.204056 3.406037 3.895142 13 H 6.215877 6.032885 5.840960 2.156754 3.415608 14 C 2.738417 3.382408 1.432621 2.495525 1.501100 15 H 3.408754 3.742541 2.014616 2.676103 2.175765 16 H 3.409460 4.323148 2.012521 3.011240 2.158971 17 C 1.834484 2.663821 2.637808 3.790402 2.506162 18 H 2.419781 3.579546 2.832528 4.235131 2.943890 19 H 2.437565 2.960999 3.625189 4.579813 3.426930 6 7 8 9 10 6 C 0.000000 7 C 1.404965 0.000000 8 C 2.429192 1.395033 0.000000 9 C 2.806034 2.420848 1.399513 0.000000 10 H 3.417308 3.883538 3.404634 2.153099 0.000000 11 H 2.163430 1.088485 2.154211 3.406084 4.971905 12 H 3.415317 2.156287 1.089018 2.160491 4.302798 13 H 3.894390 3.406952 2.160775 1.088359 2.478150 14 C 2.545538 3.823887 4.306126 3.787802 2.687241 15 H 3.412784 4.571553 4.825281 4.050905 2.460811 16 H 3.081732 4.318605 4.791114 4.262397 3.103173 17 C 1.485561 2.508049 3.789729 4.291514 4.667129 18 H 2.148650 3.144401 4.369636 4.810286 5.037214 19 H 2.163180 2.639793 4.026354 4.820321 5.540099 11 12 13 14 15 11 H 0.000000 12 H 2.480042 0.000000 13 H 4.304159 2.488791 0.000000 14 C 4.705232 5.395003 4.651441 0.000000 15 H 5.521046 5.892834 4.742403 1.110013 0.000000 16 H 5.163416 5.855911 5.076765 1.110869 1.811381 17 C 2.718302 4.662785 5.379852 2.948582 3.935032 18 H 3.320768 5.232574 5.879332 3.123751 4.211092 19 H 2.397736 4.710653 5.888152 4.025569 4.969332 16 17 18 19 16 H 0.000000 17 C 3.365526 0.000000 18 H 3.164559 1.106494 0.000000 19 H 4.466005 1.104156 1.769111 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 16 0 2.130659 -0.393375 0.089167 2 8 0 1.863030 -0.705350 1.488492 3 8 0 1.816901 1.205651 -0.281137 4 6 0 -1.867673 1.302465 0.267064 5 6 0 -0.640518 0.793019 -0.185366 6 6 0 -0.518745 -0.582958 -0.457274 7 6 0 -1.628514 -1.426555 -0.282107 8 6 0 -2.848198 -0.906175 0.151128 9 6 0 -2.968581 0.460406 0.427895 10 1 0 -1.963885 2.363521 0.495525 11 1 0 -1.535488 -2.492417 -0.482318 12 1 0 -3.705660 -1.565065 0.279903 13 1 0 -3.917889 0.864973 0.773819 14 6 0 0.496695 1.750413 -0.393806 15 1 0 0.482723 2.579671 0.343936 16 1 0 0.469223 2.172434 -1.421022 17 6 0 0.783154 -1.138871 -0.907729 18 1 0 0.970739 -0.903096 -1.972413 19 1 0 0.824522 -2.238897 -0.821757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9942727 0.7779404 0.6513191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1485784824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003841 -0.001091 -0.000052 Ang= 0.46 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) = -0.772701089588E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 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 16 0.000046166 -0.000049972 -0.000111824 2 8 0.000238358 -0.000332781 -0.000194275 3 8 -0.000165065 0.000135990 0.000736811 4 6 0.000102626 0.000142075 0.000083358 5 6 -0.000192516 -0.000409747 0.000451670 6 6 0.000020244 0.000325270 -0.000177839 7 6 0.000049789 -0.000031848 0.000018574 8 6 -0.000111595 -0.000102724 -0.000060846 9 6 -0.000086153 0.000041077 -0.000100855 10 1 0.000007208 0.000016932 0.000017427 11 1 -0.000002453 -0.000004517 0.000002241 12 1 -0.000005863 -0.000013157 -0.000024144 13 1 -0.000004549 -0.000008938 -0.000019595 14 6 0.000100061 -0.000078203 -0.000460522 15 1 0.000193343 0.000015961 -0.000330471 16 1 -0.000042226 0.000282201 0.000192964 17 6 -0.000199488 0.000212268 -0.000075853 18 1 0.000069374 0.000004631 0.000093430 19 1 -0.000017263 -0.000144516 -0.000040251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736811 RMS 0.000190474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370599 RMS 0.000126859 Search for a local minimum. Step number 4 out of a maximum of 111 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 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6801D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00062 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09521 0.10394 0.12365 0.12512 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21479 0.21775 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26315 0.31414 0.32515 0.32946 Eigenvalues --- 0.33126 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35593 0.39245 0.40246 0.41469 Eigenvalues --- 0.41897 0.44715 0.45348 0.45805 0.46620 Eigenvalues --- 0.93413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.14849906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93881 -0.27369 -0.94706 0.28194 Iteration 1 RMS(Cart)= 0.03151389 RMS(Int)= 0.00071939 Iteration 2 RMS(Cart)= 0.00082084 RMS(Int)= 0.00025853 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75606 0.00036 -0.00027 0.00045 0.00019 2.75625 R2 3.15785 0.00026 -0.00097 0.00029 -0.00066 3.15720 R3 3.46667 -0.00025 -0.00313 -0.00109 -0.00405 3.46263 R4 2.70726 0.00019 -0.00201 -0.00049 -0.00263 2.70463 R5 2.65245 0.00005 0.00049 0.00043 0.00085 2.65330 R6 2.63678 -0.00006 -0.00013 -0.00029 -0.00038 2.63640 R7 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R8 2.66047 -0.00028 -0.00030 -0.00039 -0.00087 2.65961 R9 2.83667 -0.00002 0.00056 0.00042 0.00081 2.83748 R10 2.65500 0.00002 0.00054 0.00031 0.00080 2.65580 R11 2.80730 -0.00009 -0.00010 0.00040 0.00041 2.80771 R12 2.63623 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R13 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R14 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R15 2.05795 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R16 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R17 2.09762 0.00029 -0.00021 0.00038 0.00017 2.09779 R18 2.09924 0.00032 0.00021 0.00029 0.00049 2.09973 R19 2.09097 0.00007 0.00089 0.00022 0.00111 2.09208 R20 2.08655 0.00014 0.00040 0.00066 0.00106 2.08761 A1 1.96367 0.00014 -0.00493 -0.00028 -0.00511 1.95856 A2 1.87515 -0.00032 0.00285 0.00010 0.00299 1.87814 A3 1.70169 0.00014 0.00091 -0.00079 -0.00055 1.70114 A4 2.15834 -0.00015 0.00002 -0.00136 -0.00267 2.15567 A5 2.10357 -0.00003 0.00094 0.00034 0.00112 2.10469 A6 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 A7 2.08728 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A8 2.08588 0.00002 -0.00048 -0.00025 -0.00056 2.08532 A9 2.06646 -0.00026 -0.00479 -0.00265 -0.00679 2.05967 A10 2.13058 0.00024 0.00518 0.00292 0.00728 2.13786 A11 2.08799 0.00005 -0.00066 -0.00015 -0.00076 2.08723 A12 2.09451 0.00007 0.00456 0.00175 0.00574 2.10025 A13 2.10058 -0.00012 -0.00381 -0.00160 -0.00491 2.09567 A14 2.10058 -0.00002 0.00107 0.00035 0.00130 2.10188 A15 2.09154 0.00001 -0.00042 -0.00016 -0.00052 2.09102 A16 2.09107 0.00001 -0.00065 -0.00019 -0.00078 2.09029 A17 2.09540 -0.00002 -0.00051 -0.00018 -0.00066 2.09474 A18 2.09374 0.00001 0.00018 0.00010 0.00026 2.09400 A19 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A20 2.09281 -0.00001 -0.00042 -0.00011 -0.00052 2.09229 A21 2.09497 0.00000 0.00009 0.00005 0.00013 2.09510 A22 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A23 2.03163 -0.00023 0.00469 0.00123 0.00468 2.03631 A24 1.81667 0.00021 0.00229 0.00207 0.00483 1.82151 A25 1.81313 0.00003 -0.00301 -0.00225 -0.00495 1.80819 A26 1.95482 -0.00017 -0.00135 -0.00147 -0.00257 1.95225 A27 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A28 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A29 1.90380 -0.00021 0.00975 0.00152 0.01096 1.91476 A30 1.88785 0.00021 -0.00261 0.00046 -0.00215 1.88570 A31 1.91243 -0.00004 -0.00250 -0.00039 -0.00272 1.90971 A32 1.93970 0.00002 -0.00242 -0.00087 -0.00328 1.93642 A33 1.96279 0.00004 -0.00239 -0.00067 -0.00292 1.95987 A34 1.85548 -0.00001 -0.00021 -0.00006 -0.00033 1.85515 D1 -1.27447 0.00037 0.02545 0.01962 0.04509 -1.22938 D2 0.68801 0.00012 0.02758 0.01925 0.04658 0.73459 D3 1.02290 0.00000 0.01012 0.00054 0.01072 1.03362 D4 3.13477 0.00003 0.01138 0.00066 0.01194 -3.13648 D5 -1.13269 0.00011 0.00834 0.00063 0.00893 -1.12376 D6 -1.01031 -0.00012 0.01425 0.00114 0.01563 -0.99468 D7 1.10157 -0.00008 0.01551 0.00126 0.01684 1.11841 D8 3.11729 0.00000 0.01247 0.00123 0.01384 3.13113 D9 -0.02028 -0.00006 -0.05537 -0.03087 -0.08621 -0.10649 D10 2.13991 -0.00026 -0.05240 -0.03039 -0.08280 2.05711 D11 -2.14675 -0.00014 -0.05284 -0.03022 -0.08287 -2.22962 D12 -0.01775 0.00009 -0.00470 0.00027 -0.00446 -0.02221 D13 3.09948 0.00018 -0.00903 0.00149 -0.00747 3.09202 D14 3.12347 0.00000 -0.00492 0.00100 -0.00395 3.11953 D15 -0.04248 0.00009 -0.00924 0.00222 -0.00695 -0.04943 D16 0.01244 -0.00007 0.00172 -0.00028 0.00147 0.01391 D17 -3.13553 -0.00007 0.00236 -0.00010 0.00227 -3.13327 D18 -3.12878 0.00003 0.00193 -0.00101 0.00096 -3.12782 D19 0.00643 0.00002 0.00257 -0.00082 0.00175 0.00818 D20 0.00820 -0.00004 0.00405 -0.00006 0.00399 0.01219 D21 -3.11793 0.00002 -0.00163 -0.00077 -0.00241 -3.12035 D22 -3.10810 -0.00012 0.00865 -0.00124 0.00734 -3.10076 D23 0.04895 -0.00006 0.00297 -0.00196 0.00094 0.04989 D24 2.68402 -0.00004 0.04561 0.02085 0.06655 2.75057 D25 0.59686 -0.00002 0.04012 0.01832 0.05861 0.65546 D26 -1.53575 -0.00004 0.04302 0.01890 0.06178 -1.47397 D27 -0.48259 0.00004 0.04110 0.02206 0.06332 -0.41926 D28 -2.56976 0.00007 0.03562 0.01952 0.05538 -2.51437 D29 1.58082 0.00005 0.03851 0.02011 0.05856 1.63938 D30 0.00658 -0.00005 -0.00046 -0.00015 -0.00058 0.00599 D31 -3.13151 0.00002 -0.00033 -0.00096 -0.00126 -3.13278 D32 3.13266 -0.00011 0.00535 0.00060 0.00590 3.13855 D33 -0.00543 -0.00003 0.00548 -0.00021 0.00522 -0.00022 D34 0.74414 0.00013 -0.02741 -0.00810 -0.03570 0.70845 D35 -1.33577 -0.00002 -0.02890 -0.00911 -0.03801 -1.37378 D36 2.86952 -0.00005 -0.02534 -0.00798 -0.03340 2.83612 D37 -2.38188 0.00019 -0.03317 -0.00884 -0.04217 -2.42405 D38 1.82140 0.00004 -0.03467 -0.00984 -0.04448 1.77692 D39 -0.25651 0.00001 -0.03110 -0.00871 -0.03987 -0.29638 D40 -0.01199 0.00008 -0.00255 0.00014 -0.00243 -0.01442 D41 3.13617 0.00006 -0.00305 0.00011 -0.00295 3.13321 D42 3.12610 0.00000 -0.00267 0.00095 -0.00175 3.12435 D43 -0.00893 -0.00001 -0.00318 0.00092 -0.00227 -0.01120 D44 0.00249 -0.00002 0.00192 0.00007 0.00199 0.00448 D45 -3.13272 -0.00001 0.00129 -0.00011 0.00119 -3.13152 D46 3.13752 0.00000 0.00243 0.00010 0.00251 3.14003 D47 0.00231 0.00000 0.00180 -0.00008 0.00172 0.00403 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108414 0.001800 NO RMS Displacement 0.031442 0.001200 NO Predicted change in Energy=-2.517888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.127238 -0.247252 0.075860 2 8 0 -1.936400 -0.871214 -1.228595 3 8 0 -1.703853 1.368921 0.071090 4 6 0 1.969643 1.102306 -0.558937 5 6 0 0.722308 0.784709 0.002039 6 6 0 0.532499 -0.474954 0.600376 7 6 0 1.597284 -1.391293 0.641317 8 6 0 2.838564 -1.056600 0.100144 9 6 0 3.025336 0.191888 -0.503989 10 1 0 2.117166 2.067890 -1.042018 11 1 0 1.452007 -2.369667 1.095886 12 1 0 3.660782 -1.769305 0.142850 13 1 0 3.990726 0.450411 -0.934881 14 6 0 -0.353448 1.831690 -0.032217 15 1 0 -0.333403 2.414039 -0.977094 16 1 0 -0.248448 2.525712 0.829129 17 6 0 -0.787479 -0.841172 1.175764 18 1 0 -0.928639 -0.375711 2.170275 19 1 0 -0.891434 -1.930687 1.325939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458544 0.000000 3 O 1.670717 2.600282 0.000000 4 C 4.359898 4.427234 3.736655 0.000000 5 C 3.031553 3.365304 2.496463 1.404068 0.000000 6 C 2.720508 3.098002 2.946402 2.428403 1.407404 7 C 3.937085 4.031622 4.340674 2.792364 2.430894 8 C 5.031384 4.959858 5.149519 2.418736 2.806881 9 C 5.203662 5.125823 4.907275 1.395123 2.431345 10 H 4.962309 5.010444 4.040762 1.089717 2.163848 11 H 4.284401 4.373771 4.998670 3.880849 3.417463 12 H 5.985175 5.832313 6.215539 3.405673 3.895824 13 H 6.240018 6.079785 5.855243 2.156636 3.416450 14 C 2.734961 3.353021 1.431230 2.491222 1.501530 15 H 3.377725 3.664115 2.017199 2.683192 2.174384 16 H 3.433162 4.315382 2.007733 2.978714 2.158133 17 C 1.832344 2.664933 2.635253 3.793154 2.510095 18 H 2.416550 3.579584 2.837476 4.246548 2.962001 19 H 2.433898 2.956363 3.622442 4.575759 3.424946 6 7 8 9 10 6 C 0.000000 7 C 1.405390 0.000000 8 C 2.430325 1.394870 0.000000 9 C 2.806874 2.420232 1.399494 0.000000 10 H 3.416824 3.881989 3.404025 2.152587 0.000000 11 H 2.163554 1.088556 2.153646 3.405369 4.970411 12 H 3.416260 2.156244 1.088952 2.160665 4.302410 13 H 3.895209 3.406587 2.160980 1.088338 2.477487 14 C 2.550623 3.827091 4.306817 3.785195 2.679445 15 H 3.403598 4.563700 4.823603 4.054986 2.475748 16 H 3.109052 4.334159 4.784770 4.235753 3.050725 17 C 1.485776 2.505068 3.788345 4.292592 4.670992 18 H 2.146941 3.122405 4.352111 4.807055 5.056377 19 H 2.161755 2.636925 4.022374 4.816125 5.536020 11 12 13 14 15 11 H 0.000000 12 H 2.479396 0.000000 13 H 4.303714 2.489479 0.000000 14 C 4.709956 5.395540 4.646997 0.000000 15 H 5.510788 5.891363 4.749286 1.110101 0.000000 16 H 5.189166 5.848097 5.038770 1.111129 1.811665 17 C 2.712559 4.659976 5.380916 2.965095 3.929043 18 H 3.285978 5.207240 5.875766 3.170872 4.247698 19 H 2.395275 4.706211 5.883573 4.036025 4.948939 16 17 18 19 16 H 0.000000 17 C 3.427334 0.000000 18 H 3.267964 1.107082 0.000000 19 H 4.529873 1.104718 1.769813 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 16 0 2.140535 -0.392775 0.075706 2 8 0 1.903475 -0.655077 1.490751 3 8 0 1.815598 1.193525 -0.335835 4 6 0 -1.871489 1.303741 0.260679 5 6 0 -0.641854 0.784435 -0.174896 6 6 0 -0.524480 -0.594203 -0.432513 7 6 0 -1.642409 -1.429177 -0.264656 8 6 0 -2.864832 -0.898704 0.147586 9 6 0 -2.979889 0.470432 0.413692 10 1 0 -1.963649 2.366811 0.481748 11 1 0 -1.553457 -2.497271 -0.454968 12 1 0 -3.728321 -1.551208 0.267760 13 1 0 -3.930789 0.883807 0.744433 14 6 0 0.494967 1.743283 -0.381873 15 1 0 0.503748 2.545614 0.385273 16 1 0 0.437964 2.201997 -1.392289 17 6 0 0.774822 -1.168238 -0.868205 18 1 0 0.950610 -0.977909 -1.944544 19 1 0 0.813743 -2.264437 -0.736922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110005 0.7718033 0.6464959 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 343.9615253967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006948 -0.001802 0.000011 Ang= 0.82 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) = -0.773071914538E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 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 16 -0.000082464 -0.000038845 -0.000262796 2 8 0.000340976 -0.000616515 -0.000388636 3 8 -0.000348093 0.000333583 0.001079195 4 6 0.000200044 0.000162585 0.000038163 5 6 -0.000218294 -0.000410101 0.000644597 6 6 -0.000010008 0.000396042 -0.000248629 7 6 0.000088771 -0.000109054 -0.000053827 8 6 -0.000185844 -0.000134906 -0.000058850 9 6 -0.000143679 0.000070667 -0.000149499 10 1 0.000017539 0.000037393 0.000087031 11 1 -0.000004915 0.000014891 0.000027845 12 1 -0.000006997 -0.000029741 -0.000069094 13 1 0.000000187 -0.000025544 -0.000030724 14 6 0.000300868 0.000031024 -0.000635248 15 1 0.000251030 0.000000853 -0.000431511 16 1 -0.000092226 0.000372975 0.000212346 17 6 -0.000204939 0.000069212 0.000190530 18 1 0.000083144 -0.000021216 0.000034939 19 1 0.000014900 -0.000103301 0.000014168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079195 RMS 0.000272225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655935 RMS 0.000197906 Search for a local minimum. Step number 5 out of a maximum of 111 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 1 2 3 4 5 DE= -3.71D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1892D-01 7.2608D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01221 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02241 Eigenvalues --- 0.02913 0.04597 0.06144 0.06704 0.07186 Eigenvalues --- 0.08803 0.09671 0.10478 0.12382 0.12515 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17569 Eigenvalues --- 0.21599 0.21999 0.22250 0.22768 0.23694 Eigenvalues --- 0.24583 0.26297 0.31469 0.32517 0.32996 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35171 0.39261 0.40625 0.41461 Eigenvalues --- 0.43554 0.44781 0.45440 0.45816 0.47051 Eigenvalues --- 0.94774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.38683462D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.79081 9.20023 -2.68099 -2.78283 1.05440 Iteration 1 RMS(Cart)= 0.05402196 RMS(Int)= 0.00239532 Iteration 2 RMS(Cart)= 0.00267561 RMS(Int)= 0.00100455 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00100454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75625 0.00066 -0.00172 0.00042 -0.00130 2.75495 R2 3.15720 0.00058 -0.00043 -0.00119 -0.00146 3.15574 R3 3.46263 -0.00015 0.00644 -0.00196 0.00519 3.46782 R4 2.70463 0.00046 0.00475 -0.00171 0.00252 2.70716 R5 2.65330 0.00012 -0.00187 -0.00015 -0.00227 2.65103 R6 2.63640 -0.00011 0.00128 -0.00046 0.00099 2.63739 R7 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R8 2.65961 -0.00021 0.00292 -0.00200 0.00020 2.65981 R9 2.83748 0.00003 -0.00117 -0.00089 -0.00275 2.83473 R10 2.65580 0.00004 -0.00141 -0.00023 -0.00181 2.65399 R11 2.80771 -0.00006 -0.00198 0.00040 -0.00117 2.80654 R12 2.63592 -0.00013 0.00107 -0.00035 0.00097 2.63689 R13 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R14 2.64466 0.00007 -0.00037 0.00006 0.00011 2.64477 R15 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R16 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R17 2.09779 0.00037 -0.00107 0.00082 -0.00025 2.09754 R18 2.09973 0.00039 -0.00106 0.00054 -0.00052 2.09921 R19 2.09208 0.00001 -0.00160 0.00055 -0.00105 2.09103 R20 2.08761 0.00010 -0.00304 0.00181 -0.00124 2.08638 A1 1.95856 0.00028 0.00559 -0.00041 0.00553 1.96410 A2 1.87814 -0.00052 -0.00385 0.00017 -0.00347 1.87467 A3 1.70114 0.00024 0.00584 -0.00202 0.00127 1.70241 A4 2.15567 -0.00026 0.01203 -0.00192 0.00483 2.16049 A5 2.10469 -0.00003 -0.00166 0.00002 -0.00227 2.10242 A6 2.09187 0.00000 0.00062 0.00023 0.00117 2.09304 A7 2.08662 0.00003 0.00103 -0.00024 0.00111 2.08773 A8 2.08532 0.00000 0.00075 0.00024 0.00165 2.08697 A9 2.05967 -0.00034 0.01315 -0.00241 0.01323 2.07290 A10 2.13786 0.00035 -0.01387 0.00209 -0.01496 2.12290 A11 2.08723 0.00005 0.00106 0.00010 0.00135 2.08857 A12 2.10025 0.00017 -0.00956 0.00020 -0.01155 2.08871 A13 2.09567 -0.00022 0.00848 -0.00029 0.01011 2.10578 A14 2.10188 -0.00002 -0.00204 0.00010 -0.00241 2.09947 A15 2.09102 0.00000 0.00095 0.00007 0.00126 2.09227 A16 2.09029 0.00003 0.00109 -0.00017 0.00115 2.09144 A17 2.09474 0.00000 0.00113 -0.00025 0.00100 2.09574 A18 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A19 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A20 2.09229 0.00001 0.00089 -0.00020 0.00074 2.09302 A21 2.09510 0.00001 -0.00030 -0.00014 -0.00046 2.09464 A22 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A23 2.03631 -0.00035 -0.00451 -0.00015 -0.00944 2.02687 A24 1.82151 0.00029 -0.01341 0.00261 -0.00892 1.81259 A25 1.80819 0.00004 0.01136 -0.00175 0.01078 1.81896 A26 1.95225 -0.00024 0.00652 -0.00152 0.00600 1.95825 A27 1.92851 0.00028 0.00030 0.00034 0.00171 1.93023 A28 1.90758 0.00001 -0.00038 0.00061 -0.00007 1.90750 A29 1.91476 -0.00040 -0.01519 0.00036 -0.01589 1.89887 A30 1.88570 0.00033 0.00096 0.00222 0.00312 1.88882 A31 1.90971 -0.00001 0.00281 -0.00099 0.00249 1.91221 A32 1.93642 0.00007 0.00648 -0.00111 0.00538 1.94180 A33 1.95987 0.00008 0.00458 -0.00061 0.00448 1.96435 A34 1.85515 -0.00005 0.00095 0.00024 0.00100 1.85615 D1 -1.22938 0.00057 -0.10960 0.01836 -0.09115 -1.32053 D2 0.73459 0.00019 -0.10925 0.01742 -0.09269 0.64191 D3 1.03362 0.00004 -0.01332 -0.00324 -0.01630 1.01731 D4 -3.13648 0.00009 -0.01390 -0.00302 -0.01730 3.12941 D5 -1.12376 0.00021 -0.01088 -0.00204 -0.01309 -1.13685 D6 -0.99468 -0.00021 -0.02071 -0.00199 -0.02182 -1.01651 D7 1.11841 -0.00016 -0.02128 -0.00177 -0.02282 1.09559 D8 3.13113 -0.00004 -0.01827 -0.00080 -0.01861 3.11252 D9 -0.10649 -0.00002 0.18870 -0.02382 0.16481 0.05831 D10 2.05711 -0.00033 0.18361 -0.02385 0.15968 2.21679 D11 -2.22962 -0.00020 0.18253 -0.02286 0.16034 -2.06928 D12 -0.02221 0.00016 0.00300 0.00042 0.00332 -0.01889 D13 3.09202 0.00030 0.00242 -0.00263 0.00003 3.09205 D14 3.11953 0.00003 0.00130 0.00079 0.00198 3.12151 D15 -0.04943 0.00017 0.00072 -0.00226 -0.00130 -0.05073 D16 0.01391 -0.00010 0.00015 -0.00109 -0.00084 0.01307 D17 -3.13327 -0.00011 -0.00059 -0.00087 -0.00143 -3.13470 D18 -3.12782 0.00002 0.00185 -0.00146 0.00049 -3.12733 D19 0.00818 0.00001 0.00111 -0.00124 -0.00010 0.00808 D20 0.01219 -0.00007 -0.00393 0.00044 -0.00350 0.00869 D21 -3.12035 0.00001 0.00605 -0.00186 0.00422 -3.11612 D22 -3.10076 -0.00020 -0.00393 0.00370 -0.00059 -3.10135 D23 0.04989 -0.00012 0.00605 0.00140 0.00714 0.05702 D24 2.75057 -0.00011 -0.13726 0.01689 -0.11989 2.63068 D25 0.65546 -0.00004 -0.12099 0.01472 -0.10565 0.54982 D26 -1.47397 -0.00009 -0.12514 0.01474 -0.11096 -1.58492 D27 -0.41926 0.00003 -0.13751 0.01371 -0.12295 -0.54222 D28 -2.51437 0.00010 -0.12123 0.01154 -0.10871 -2.62309 D29 1.63938 0.00005 -0.12539 0.01157 -0.11402 1.52536 D30 0.00599 -0.00008 0.00182 -0.00064 0.00127 0.00726 D31 -3.13278 0.00003 0.00371 -0.00126 0.00255 -3.13023 D32 3.13855 -0.00015 -0.00808 0.00166 -0.00665 3.13191 D33 -0.00022 -0.00005 -0.00619 0.00104 -0.00537 -0.00558 D34 0.70845 0.00024 0.06344 -0.00588 0.05675 0.76520 D35 -1.37378 0.00003 0.06793 -0.00816 0.05971 -1.31406 D36 2.83612 0.00000 0.05941 -0.00731 0.05176 2.88787 D37 -2.42405 0.00031 0.07345 -0.00819 0.06460 -2.35945 D38 1.77692 0.00011 0.07794 -0.01047 0.06756 1.84448 D39 -0.29638 0.00008 0.06942 -0.00962 0.05960 -0.23677 D40 -0.01442 0.00013 0.00135 -0.00002 0.00123 -0.01319 D41 3.13321 0.00011 0.00094 0.00062 0.00153 3.13474 D42 3.12435 0.00003 -0.00055 0.00060 -0.00005 3.12431 D43 -0.01120 0.00000 -0.00096 0.00124 0.00025 -0.01095 D44 0.00448 -0.00004 -0.00232 0.00088 -0.00145 0.00304 D45 -3.13152 -0.00003 -0.00158 0.00066 -0.00085 -3.13238 D46 3.14003 -0.00002 -0.00192 0.00024 -0.00175 3.13829 D47 0.00403 -0.00001 -0.00117 0.00002 -0.00115 0.00288 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.193908 0.001800 NO RMS Displacement 0.054221 0.001200 NO Predicted change in Energy=-1.654831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.101790 -0.275878 0.025798 2 8 0 -1.862514 -0.955945 -1.241325 3 8 0 -1.700382 1.344090 -0.031521 4 6 0 1.967696 1.102537 -0.567281 5 6 0 0.726407 0.792271 0.008019 6 6 0 0.534853 -0.465275 0.610487 7 6 0 1.590813 -1.390802 0.638321 8 6 0 2.827377 -1.064756 0.080021 9 6 0 3.016553 0.182765 -0.525493 10 1 0 2.116345 2.067177 -1.051726 11 1 0 1.443252 -2.368266 1.093909 12 1 0 3.644219 -1.784377 0.110442 13 1 0 3.978527 0.433541 -0.968478 14 6 0 -0.354080 1.832790 -0.001668 15 1 0 -0.291578 2.494015 -0.890998 16 1 0 -0.308820 2.451671 0.919710 17 6 0 -0.788229 -0.808376 1.191374 18 1 0 -0.949872 -0.289600 2.155296 19 1 0 -0.892802 -1.887870 1.398049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457856 0.000000 3 O 1.669943 2.603857 0.000000 4 C 4.337336 4.400249 3.714859 0.000000 5 C 3.023236 3.364466 2.489050 1.402866 0.000000 6 C 2.707326 3.068767 2.946566 2.428624 1.407510 7 C 3.905580 3.955709 4.331314 2.795042 2.431108 8 C 4.992189 4.873692 5.129871 2.419755 2.804962 9 C 5.168337 5.061065 4.882843 1.395647 2.429177 10 H 4.944049 5.000653 4.016351 1.089638 2.163416 11 H 4.252795 4.286730 4.993056 3.883435 3.417896 12 H 5.941325 5.730417 6.194531 3.406510 3.893999 13 H 6.201783 6.010231 5.827262 2.156840 3.414457 14 C 2.738928 3.404287 1.432566 2.498766 1.500076 15 H 3.433611 3.806940 2.011406 2.673073 2.177259 16 H 3.384279 4.323873 2.016933 3.035428 2.157888 17 C 1.835092 2.663436 2.638296 3.786764 2.501305 18 H 2.421129 3.579660 2.830967 4.226426 2.931067 19 H 2.437877 2.962283 3.625110 4.581213 3.425957 6 7 8 9 10 6 C 0.000000 7 C 1.404430 0.000000 8 C 2.428258 1.395384 0.000000 9 C 2.805217 2.421428 1.399552 0.000000 10 H 3.417219 3.884592 3.405205 2.153672 0.000000 11 H 2.163390 1.088472 2.154741 3.406685 4.972922 12 H 3.414415 2.156394 1.089041 2.160561 4.303428 13 H 3.893571 3.407523 2.160878 1.088356 2.478591 14 C 2.538906 3.818866 4.303966 3.789214 2.694543 15 H 3.419772 4.579739 4.830695 4.052061 2.450738 16 H 3.052208 4.295623 4.786028 4.277224 3.148939 17 C 1.485158 2.510962 3.791233 4.290264 4.662280 18 H 2.149815 3.157363 4.378955 4.810643 5.024049 19 H 2.163846 2.644354 4.031681 4.823962 5.540646 11 12 13 14 15 11 H 0.000000 12 H 2.480401 0.000000 13 H 4.304786 2.488974 0.000000 14 C 4.698889 5.392853 4.654471 0.000000 15 H 5.530937 5.898984 4.741872 1.109969 0.000000 16 H 5.131460 5.850259 5.100926 1.110855 1.811285 17 C 2.724383 4.665575 5.378595 2.930460 3.935571 18 H 3.342819 5.246090 5.879627 3.084153 4.178728 19 H 2.404252 4.717330 5.892305 4.011576 4.980173 16 17 18 19 16 H 0.000000 17 C 3.306288 0.000000 18 H 3.074440 1.106527 0.000000 19 H 4.404709 1.104064 1.769505 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 16 0 2.125191 -0.392441 0.095948 2 8 0 1.844639 -0.735857 1.484725 3 8 0 1.813658 1.213044 -0.241803 4 6 0 -1.863872 1.300901 0.276107 5 6 0 -0.639757 0.796821 -0.188089 6 6 0 -0.515985 -0.576680 -0.469616 7 6 0 -1.621342 -1.424843 -0.292889 8 6 0 -2.839814 -0.909784 0.151111 9 6 0 -2.961774 0.454602 0.438027 10 1 0 -1.960596 2.359916 0.513687 11 1 0 -1.526506 -2.489327 -0.499407 12 1 0 -3.695040 -1.571575 0.280065 13 1 0 -3.909859 0.854580 0.792527 14 6 0 0.496498 1.750830 -0.409495 15 1 0 0.467729 2.608035 0.295064 16 1 0 0.488454 2.132708 -1.452617 17 6 0 0.788004 -1.118252 -0.930060 18 1 0 0.981157 -0.854539 -1.987202 19 1 0 0.833480 -2.219810 -0.871238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871245 0.7813019 0.6542939 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3110928008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011014 0.002635 -0.000106 Ang= -1.30 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) = -0.772013169287E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9978 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 16 -0.000181703 -0.000177752 0.000017035 2 8 0.000241823 -0.000544259 -0.000423391 3 8 -0.000680282 0.000673722 0.000615560 4 6 0.000388588 0.000122967 -0.000161135 5 6 0.000221825 0.000099849 0.000511436 6 6 -0.000011421 -0.000120121 0.000171407 7 6 0.000173774 -0.000201095 -0.000045499 8 6 -0.000192480 -0.000043414 -0.000044798 9 6 -0.000120542 0.000004346 -0.000084379 10 1 0.000017451 0.000013499 0.000070418 11 1 0.000004083 0.000029731 0.000022369 12 1 -0.000014166 -0.000007588 -0.000050880 13 1 -0.000009339 -0.000036610 -0.000022465 14 6 0.000169270 0.000375018 -0.000643264 15 1 0.000184440 0.000040734 -0.000275126 16 1 -0.000086604 0.000263206 0.000137711 17 6 -0.000285886 -0.000275161 0.000184819 18 1 0.000125822 -0.000100135 -0.000003147 19 1 0.000055346 -0.000116936 0.000023329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680282 RMS 0.000252118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908332 RMS 0.000208475 Search for a local minimum. Step number 6 out of a maximum of 111 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 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.40D-01 Trust test=-6.40D-01 RLast= 4.46D-01 DXMaxT set to 3.09D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00745 0.01446 0.01618 0.01847 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04442 0.05933 0.06454 0.07111 Eigenvalues --- 0.07603 0.09512 0.10380 0.12303 0.12439 Eigenvalues --- 0.14635 0.15993 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23488 Eigenvalues --- 0.24444 0.24728 0.32346 0.32504 0.32881 Eigenvalues --- 0.33124 0.33204 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37453 0.39715 0.41453 Eigenvalues --- 0.43782 0.45075 0.45795 0.46227 0.57876 Eigenvalues --- 0.92291 Eigenvalue 1 is 6.06D-05 Eigenvector: D9 D11 D10 D27 D24 1 -0.37920 -0.37409 -0.37124 0.27467 0.26476 D29 D26 D28 D25 D2 1 0.25724 0.24733 0.24415 0.23424 0.22910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.95195834D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.129D+01 DidBck=T Rises=F En-DIIS coefs: 0.33373 0.00000 0.00000 0.00000 0.66627 Iteration 1 RMS(Cart)= 0.11418177 RMS(Int)= 0.24444236 Iteration 2 RMS(Cart)= 0.09648297 RMS(Int)= 0.17466316 Iteration 3 RMS(Cart)= 0.06951851 RMS(Int)= 0.11052396 Iteration 4 RMS(Cart)= 0.06653374 RMS(Int)= 0.05594949 Iteration 5 RMS(Cart)= 0.03834966 RMS(Int)= 0.03375773 Iteration 6 RMS(Cart)= 0.00738475 RMS(Int)= 0.03330393 Iteration 7 RMS(Cart)= 0.00025474 RMS(Int)= 0.03330348 Iteration 8 RMS(Cart)= 0.00001104 RMS(Int)= 0.03330348 Iteration 9 RMS(Cart)= 0.00000079 RMS(Int)= 0.03330348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75495 0.00066 0.00101 0.01329 0.01431 2.76925 R2 3.15574 0.00091 0.00232 0.01805 0.00745 3.16319 R3 3.46782 0.00014 0.00158 -0.03630 -0.00851 3.45931 R4 2.70716 0.00072 0.00189 -0.00973 -0.03739 2.66977 R5 2.65103 0.00033 0.00056 0.01711 0.00917 2.66020 R6 2.63739 -0.00007 -0.00029 -0.00862 -0.00465 2.63273 R7 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R8 2.65981 0.00056 0.00063 -0.00404 -0.01124 2.64857 R9 2.83473 0.00058 0.00089 0.01974 -0.00667 2.82806 R10 2.65399 0.00011 0.00025 0.01347 0.00955 2.66354 R11 2.80654 0.00011 0.00055 0.00528 0.03855 2.84509 R12 2.63689 -0.00014 -0.00035 -0.00866 -0.00051 2.63639 R13 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R14 2.64477 0.00003 0.00011 -0.00041 0.01253 2.65729 R15 2.05799 -0.00001 0.00005 -0.00075 -0.00070 2.05728 R16 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R17 2.09754 0.00026 0.00045 0.00231 0.00276 2.10030 R18 2.09921 0.00026 0.00008 0.00286 0.00295 2.10216 R19 2.09103 -0.00007 -0.00071 0.00424 0.00353 2.09456 R20 2.08638 0.00011 -0.00014 0.00572 0.00558 2.09196 A1 1.96410 0.00011 0.00409 -0.02113 -0.00613 1.95797 A2 1.87467 -0.00040 -0.00252 0.01475 0.00169 1.87635 A3 1.70241 0.00044 -0.00141 -0.02033 -0.11334 1.58907 A4 2.16049 -0.00031 -0.00167 -0.02440 -0.18516 1.97533 A5 2.10242 -0.00005 -0.00007 0.01826 -0.00154 2.10087 A6 2.09304 0.00002 -0.00009 -0.01045 -0.00069 2.09235 A7 2.08773 0.00003 0.00015 -0.00780 0.00221 2.08994 A8 2.08697 -0.00014 -0.00031 -0.01461 0.00987 2.09684 A9 2.07290 -0.00011 -0.00031 -0.10422 -0.02405 2.04885 A10 2.12290 0.00025 0.00081 0.11976 0.01450 2.13740 A11 2.08857 -0.00001 0.00021 -0.00729 -0.00930 2.07927 A12 2.08871 0.00019 -0.00009 0.08319 0.03758 2.12628 A13 2.10578 -0.00018 -0.00021 -0.07526 -0.02842 2.07736 A14 2.09947 -0.00002 -0.00021 0.01720 0.00585 2.10532 A15 2.09227 0.00000 -0.00010 -0.01041 -0.00495 2.08732 A16 2.09144 0.00002 0.00031 -0.00677 -0.00090 2.09054 A17 2.09574 0.00012 0.00021 -0.00811 -0.00166 2.09409 A18 2.09337 -0.00005 0.00009 0.00601 0.00298 2.09635 A19 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09274 A20 2.09302 0.00010 0.00023 -0.00520 -0.00304 2.08998 A21 2.09464 -0.00003 0.00014 0.00439 0.00356 2.09821 A22 2.09550 -0.00007 -0.00037 0.00082 -0.00051 2.09499 A23 2.02687 -0.00027 -0.00114 0.08335 -0.08379 1.94308 A24 1.81259 0.00024 0.00094 0.06095 0.11174 1.92433 A25 1.81896 -0.00001 -0.00118 -0.08532 -0.02993 1.78903 A26 1.95825 -0.00013 -0.00137 -0.05657 -0.04098 1.91726 A27 1.93023 0.00020 0.00248 -0.00350 0.05645 1.98667 A28 1.90750 -0.00002 0.00024 0.00029 -0.00785 1.89966 A29 1.89887 -0.00032 -0.00551 0.08446 0.05900 1.95787 A30 1.88882 0.00025 0.00200 -0.01494 -0.00961 1.87922 A31 1.91221 0.00009 0.00205 -0.00894 0.00187 1.91408 A32 1.94180 -0.00001 0.00089 -0.03058 -0.03401 1.90779 A33 1.96435 0.00007 0.00095 -0.02666 -0.01165 1.95271 A34 1.85615 -0.00005 -0.00012 -0.00585 -0.00871 1.84744 D1 -1.32053 0.00031 0.01058 0.73516 0.73435 -0.58618 D2 0.64191 0.00011 0.00830 0.73490 0.68154 1.32344 D3 1.01731 0.00012 -0.00580 0.04863 0.04786 1.06518 D4 3.12941 0.00007 -0.00678 0.05249 0.03550 -3.11828 D5 -1.13685 0.00019 -0.00471 0.03251 0.02093 -1.11592 D6 -1.01651 -0.00006 -0.00891 0.07567 0.09747 -0.91904 D7 1.09559 -0.00012 -0.00989 0.07953 0.08511 1.18070 D8 3.11252 0.00001 -0.00782 0.05955 0.07054 -3.10013 D9 0.05831 -0.00007 -0.00605 -1.21638 -1.16654 -1.10823 D10 2.21679 -0.00023 -0.00780 -1.19070 -1.19245 1.02434 D11 -2.06928 -0.00015 -0.00763 -1.19952 -1.16933 3.04458 D12 -0.01889 0.00009 0.00533 0.01092 0.01766 -0.00122 D13 3.09205 0.00028 0.01446 0.04711 0.06332 -3.12781 D14 3.12151 -0.00001 0.00541 0.02028 0.02613 -3.13555 D15 -0.05073 0.00018 0.01453 0.05648 0.07179 0.02105 D16 0.01307 -0.00006 -0.00222 -0.00943 -0.01189 0.00118 D17 -3.13470 -0.00008 -0.00291 -0.00628 -0.00972 3.13876 D18 -3.12733 0.00003 -0.00229 -0.01877 -0.02034 3.13551 D19 0.00808 0.00001 -0.00298 -0.01562 -0.01817 -0.01009 D20 0.00869 -0.00003 -0.00406 -0.00089 -0.00663 0.00206 D21 -3.11612 0.00008 0.00107 -0.04332 -0.04860 3.11846 D22 -3.10135 -0.00022 -0.01344 -0.03402 -0.05398 3.12786 D23 0.05702 -0.00011 -0.00832 -0.07646 -0.09595 -0.03892 D24 2.63068 -0.00004 -0.00415 0.84684 0.82347 -2.82903 D25 0.54982 -0.00006 -0.00348 0.74813 0.76769 1.31750 D26 -1.58492 -0.00009 -0.00461 0.79003 0.76735 -0.81757 D27 -0.54222 0.00015 0.00516 0.88125 0.87016 0.32794 D28 -2.62309 0.00013 0.00583 0.78254 0.81438 -1.80871 D29 1.52536 0.00010 0.00471 0.82444 0.81404 2.33941 D30 0.00726 -0.00005 -0.00029 -0.01081 -0.01017 -0.00290 D31 -3.13023 0.00002 -0.00030 -0.01753 -0.01790 3.13505 D32 3.13191 -0.00016 -0.00547 0.03361 0.03125 -3.12002 D33 -0.00558 -0.00008 -0.00548 0.02689 0.02352 0.01793 D34 0.76520 0.00002 0.01000 -0.33865 -0.33533 0.42987 D35 -1.31406 -0.00007 0.01049 -0.35533 -0.33914 -1.65320 D36 2.88787 -0.00004 0.00938 -0.30855 -0.29835 2.58952 D37 -2.35945 0.00013 0.01517 -0.38220 -0.37744 -2.73689 D38 1.84448 0.00004 0.01566 -0.39887 -0.38125 1.46323 D39 -0.23677 0.00007 0.01455 -0.35210 -0.34046 -0.57723 D40 -0.01319 0.00007 0.00343 0.01228 0.01608 0.00289 D41 3.13474 0.00007 0.00377 0.00978 0.01320 -3.13525 D42 3.12431 0.00000 0.00344 0.01899 0.02382 -3.13506 D43 -0.01095 0.00000 0.00378 0.01649 0.02093 0.00999 D44 0.00304 -0.00002 -0.00218 -0.00217 -0.00504 -0.00201 D45 -3.13238 0.00000 -0.00149 -0.00533 -0.00722 -3.13960 D46 3.13829 -0.00002 -0.00252 0.00035 -0.00215 3.13614 D47 0.00288 0.00000 -0.00183 -0.00281 -0.00433 -0.00145 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460689 0.001800 NO RMS Displacement 0.347786 0.001200 NO Predicted change in Energy=-8.168732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.191185 -0.032711 0.306759 2 8 0 -2.157611 -0.324425 -1.128946 3 8 0 -1.471636 1.434172 0.670627 4 6 0 2.000264 1.129305 -0.488129 5 6 0 0.726801 0.753623 -0.020339 6 6 0 0.530971 -0.512823 0.547240 7 6 0 1.623646 -1.397915 0.643803 8 6 0 2.884589 -1.023784 0.178616 9 6 0 3.074934 0.248170 -0.389928 10 1 0 2.149098 2.117243 -0.923590 11 1 0 1.481347 -2.381420 1.089051 12 1 0 3.721415 -1.716269 0.251985 13 1 0 4.057892 0.540230 -0.754813 14 6 0 -0.383637 1.744858 -0.175349 15 1 0 -0.716859 1.775637 -1.235206 16 1 0 -0.114636 2.775080 0.146747 17 6 0 -0.807382 -0.943020 1.086168 18 1 0 -0.844929 -0.743709 2.175847 19 1 0 -0.967109 -2.032529 0.972396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.465426 0.000000 3 O 1.673887 2.608005 0.000000 4 C 4.421580 4.451056 3.672839 0.000000 5 C 3.039730 3.272771 2.402853 1.407719 0.000000 6 C 2.774613 3.173888 2.795792 2.434624 1.401563 7 C 4.065749 4.311951 4.195498 2.794629 2.423743 8 C 5.173212 5.255720 5.025964 2.421234 2.802643 9 C 5.319425 5.315406 4.816916 1.393183 2.430187 10 H 4.997412 4.954963 4.014702 1.089862 2.167546 11 H 4.428985 4.732098 4.842925 3.883551 3.410070 12 H 6.147862 6.197350 6.088376 3.406967 3.891303 13 H 6.364445 6.286499 5.779852 2.156841 3.417771 14 C 2.580583 2.887605 1.412779 2.481878 1.496545 15 H 2.796680 2.548984 2.078097 2.891128 2.145826 16 H 3.495905 3.925311 1.978366 2.753987 2.195956 17 C 1.830588 2.666929 2.502988 3.828292 2.540998 18 H 2.410687 3.580585 2.720590 4.324359 3.087972 19 H 2.437356 2.958133 3.516194 4.575547 3.408444 6 7 8 9 10 6 C 0.000000 7 C 1.409485 0.000000 8 C 2.436489 1.395116 0.000000 9 C 2.815873 2.425785 1.406180 0.000000 10 H 3.420369 3.884476 3.409084 2.152998 0.000000 11 H 2.165278 1.088934 2.154334 3.411986 4.973388 12 H 3.422629 2.157663 1.088668 2.165412 4.306968 13 H 3.904284 3.411464 2.166580 1.088414 2.481723 14 C 2.540820 3.818011 4.297903 3.774630 2.667074 15 H 3.157728 4.368073 4.775570 4.174367 2.903017 16 H 3.374538 4.547810 4.840220 4.104467 2.588989 17 C 1.505557 2.512471 3.802738 4.320900 4.705860 18 H 2.144475 2.978088 4.239892 4.788774 5.172597 19 H 2.175892 2.687512 4.059954 4.836903 5.525045 11 12 13 14 15 11 H 0.000000 12 H 2.482139 0.000000 13 H 4.309809 2.493721 0.000000 14 C 4.701387 5.386415 4.638328 0.000000 15 H 5.245513 5.839813 4.955325 1.111432 0.000000 16 H 5.479470 5.907502 4.818439 1.112414 1.808688 17 C 2.703198 4.669452 5.409263 2.999279 3.576041 18 H 3.045453 5.049616 5.854479 3.454545 4.242498 19 H 2.475938 4.754080 5.903641 3.990790 4.408884 16 17 18 19 16 H 0.000000 17 C 3.897009 0.000000 18 H 4.127039 1.108393 0.000000 19 H 4.951919 1.107016 1.767563 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 16 0 2.200695 -0.369486 0.003075 2 8 0 2.096007 -0.187939 1.453439 3 8 0 1.641525 0.962464 -0.842581 4 6 0 -1.876112 1.336311 0.145454 5 6 0 -0.633062 0.725061 -0.105291 6 6 0 -0.547426 -0.667725 -0.236422 7 6 0 -1.719331 -1.441602 -0.116415 8 6 0 -2.950006 -0.833706 0.133088 9 6 0 -3.029669 0.564122 0.263741 10 1 0 -1.938793 2.420160 0.241060 11 1 0 -1.662422 -2.523805 -0.223072 12 1 0 -3.848983 -1.440025 0.230119 13 1 0 -3.989058 1.039101 0.460246 14 6 0 0.565337 1.616206 -0.201968 15 1 0 0.868594 1.952325 0.813089 16 1 0 0.409661 2.510508 -0.844971 17 6 0 0.756843 -1.358508 -0.533749 18 1 0 0.846104 -1.518201 -1.626939 19 1 0 0.804081 -2.365452 -0.076237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708414 0.7490448 0.6347056 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9234791520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997175 0.074090 -0.012209 0.001832 Ang= 8.62 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) = -0.740759206550E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-08 -V/T= 0.9978 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 16 -0.002937395 -0.017616902 0.006938978 2 8 -0.000738077 0.003138699 -0.000165616 3 8 -0.012317743 0.014120387 -0.000956286 4 6 0.000197111 -0.001995941 0.001280725 5 6 0.009278372 0.001314804 -0.000792297 6 6 -0.006098630 -0.005867085 0.003679142 7 6 -0.000103464 0.001016554 -0.000143751 8 6 -0.001635902 0.003652895 -0.001399052 9 6 -0.000847151 -0.004229676 0.001444536 10 1 -0.000315725 -0.000554582 -0.000101771 11 1 0.000108159 0.000213826 -0.000450742 12 1 -0.000229023 0.000305367 0.000095157 13 1 -0.000258310 -0.000262048 0.000315483 14 6 0.007677242 0.009706510 -0.003743943 15 1 -0.001492683 0.001385647 -0.001436253 16 1 0.001905604 -0.001111039 -0.000218063 17 6 0.006480975 -0.005037155 -0.003276894 18 1 -0.000082544 0.000600297 -0.000132905 19 1 0.001409184 0.001219441 -0.000936447 ------------------------------------------------------------------- Cartesian Forces: Max 0.017616902 RMS 0.004608903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014115079 RMS 0.002985066 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.23D-03 DEPred=-8.17D-03 R=-3.96D-01 Trust test=-3.96D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52031. Iteration 1 RMS(Cart)= 0.09266736 RMS(Int)= 0.06963185 Iteration 2 RMS(Cart)= 0.06320797 RMS(Int)= 0.01357289 Iteration 3 RMS(Cart)= 0.01344847 RMS(Int)= 0.00618343 Iteration 4 RMS(Cart)= 0.00023329 RMS(Int)= 0.00618027 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00618027 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00618027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76925 -0.00048 -0.00677 0.00000 -0.00677 2.76249 R2 3.16319 0.01412 -0.00312 0.00000 -0.00215 3.16104 R3 3.45931 0.00134 0.00173 0.00000 -0.00212 3.45719 R4 2.66977 0.01401 0.01814 0.00000 0.02336 2.69312 R5 2.66020 -0.00148 -0.00359 0.00000 -0.00214 2.65806 R6 2.63273 -0.00042 0.00191 0.00000 0.00112 2.63386 R7 2.05954 -0.00051 -0.00014 0.00000 -0.00014 2.05940 R8 2.64857 0.00682 0.00574 0.00000 0.00738 2.65595 R9 2.82806 0.01000 0.00490 0.00000 0.00929 2.83735 R10 2.66354 -0.00233 -0.00403 0.00000 -0.00325 2.66029 R11 2.84509 -0.00607 -0.01945 0.00000 -0.02462 2.82047 R12 2.63639 -0.00268 -0.00024 0.00000 -0.00171 2.63468 R13 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R14 2.65729 -0.00504 -0.00657 0.00000 -0.00884 2.64846 R15 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R16 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R17 2.10030 0.00186 -0.00131 0.00000 -0.00131 2.09899 R18 2.10216 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R19 2.09456 -0.00002 -0.00129 0.00000 -0.00129 2.09327 R20 2.09196 -0.00131 -0.00226 0.00000 -0.00226 2.08970 A1 1.95797 -0.00415 0.00031 0.00000 -0.00148 1.95648 A2 1.87635 0.00013 0.00093 0.00000 0.00199 1.87835 A3 1.58907 0.00325 0.05831 0.00000 0.07518 1.66426 A4 1.97533 0.00054 0.09383 0.00000 0.12757 2.10291 A5 2.10087 0.00063 0.00198 0.00000 0.00540 2.10628 A6 2.09235 -0.00049 -0.00025 0.00000 -0.00195 2.09040 A7 2.08994 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A8 2.09684 -0.00253 -0.00599 0.00000 -0.01015 2.08669 A9 2.04885 0.00231 0.00563 0.00000 -0.00843 2.04042 A10 2.13740 0.00021 0.00024 0.00000 0.01866 2.15605 A11 2.07927 -0.00060 0.00414 0.00000 0.00427 2.08354 A12 2.12628 0.00499 -0.01354 0.00000 -0.00486 2.12142 A13 2.07736 -0.00439 0.00953 0.00000 0.00084 2.07821 A14 2.10532 0.00062 -0.00179 0.00000 0.00028 2.10560 A15 2.08732 -0.00018 0.00192 0.00000 0.00089 2.08821 A16 2.09054 -0.00044 -0.00013 0.00000 -0.00116 2.08938 A17 2.09409 0.00104 0.00034 0.00000 -0.00070 2.09338 A18 2.09635 -0.00049 -0.00122 0.00000 -0.00070 2.09565 A19 2.09274 -0.00055 0.00088 0.00000 0.00140 2.09414 A20 2.08998 0.00085 0.00120 0.00000 0.00085 2.09083 A21 2.09821 -0.00019 -0.00161 0.00000 -0.00144 2.09677 A22 2.09499 -0.00066 0.00041 0.00000 0.00059 2.09558 A23 1.94308 -0.00360 0.04851 0.00000 0.07988 2.02295 A24 1.92433 0.00071 -0.05350 0.00000 -0.06306 1.86127 A25 1.78903 0.00216 0.00997 0.00000 -0.00040 1.78863 A26 1.91726 0.00012 0.01820 0.00000 0.01179 1.92905 A27 1.98667 0.00107 -0.03026 0.00000 -0.03851 1.94816 A28 1.89966 -0.00031 0.00412 0.00000 0.00615 1.90581 A29 1.95787 0.00145 -0.02243 0.00000 -0.01889 1.93899 A30 1.87922 -0.00093 0.00338 0.00000 0.00377 1.88298 A31 1.91408 0.00049 -0.00227 0.00000 -0.00475 1.90933 A32 1.90779 -0.00094 0.01490 0.00000 0.01546 1.92325 A33 1.95271 -0.00092 0.00373 0.00000 0.00143 1.95414 A34 1.84744 0.00078 0.00401 0.00000 0.00444 1.85188 D1 -0.58618 -0.00564 -0.33466 0.00000 -0.33325 -0.91943 D2 1.32344 -0.00475 -0.30638 0.00000 -0.29713 1.02631 D3 1.06518 -0.00042 -0.01642 0.00000 -0.01765 1.04753 D4 -3.11828 -0.00131 -0.00947 0.00000 -0.00757 -3.12584 D5 -1.11592 -0.00064 -0.00408 0.00000 -0.00275 -1.11867 D6 -0.91904 0.00281 -0.03936 0.00000 -0.04454 -0.96358 D7 1.18070 0.00192 -0.03241 0.00000 -0.03446 1.14624 D8 -3.10013 0.00259 -0.02702 0.00000 -0.02964 -3.12978 D9 -1.10823 0.00577 0.52121 0.00000 0.51646 -0.59177 D10 1.02434 0.00396 0.53736 0.00000 0.53951 1.56385 D11 3.04458 0.00503 0.52498 0.00000 0.52090 -2.71771 D12 -0.00122 -0.00017 -0.01092 0.00000 -0.01125 -0.01248 D13 -3.12781 0.00075 -0.03297 0.00000 -0.03441 3.12096 D14 -3.13555 -0.00045 -0.01463 0.00000 -0.01452 3.13311 D15 0.02105 0.00047 -0.03667 0.00000 -0.03768 -0.01663 D16 0.00118 0.00008 0.00662 0.00000 0.00646 0.00764 D17 3.13876 0.00004 0.00581 0.00000 0.00594 -3.13849 D18 3.13551 0.00036 0.01033 0.00000 0.00973 -3.13794 D19 -0.01009 0.00032 0.00951 0.00000 0.00921 -0.00088 D20 0.00206 0.00013 0.00527 0.00000 0.00594 0.00800 D21 3.11846 0.00015 0.02309 0.00000 0.02425 -3.14048 D22 3.12786 -0.00082 0.02839 0.00000 0.03045 -3.12488 D23 -0.03892 -0.00080 0.04621 0.00000 0.04876 0.00984 D24 -2.82903 -0.00072 -0.36608 0.00000 -0.36446 3.08969 D25 1.31750 0.00073 -0.34447 0.00000 -0.34762 0.96988 D26 -0.81757 0.00028 -0.34153 0.00000 -0.33728 -1.15485 D27 0.32794 0.00025 -0.38878 0.00000 -0.38835 -0.06040 D28 -1.80871 0.00170 -0.36716 0.00000 -0.37151 -2.18022 D29 2.33941 0.00125 -0.36423 0.00000 -0.36117 1.97824 D30 -0.00290 -0.00001 0.00463 0.00000 0.00408 0.00117 D31 3.13505 0.00014 0.00799 0.00000 0.00786 -3.14027 D32 -3.12002 -0.00017 -0.01280 0.00000 -0.01368 -3.13371 D33 0.01793 -0.00001 -0.00944 0.00000 -0.00990 0.00803 D34 0.42987 -0.00084 0.14495 0.00000 0.14797 0.57784 D35 -1.65320 0.00003 0.14539 0.00000 0.14510 -1.50810 D36 2.58952 0.00021 0.12830 0.00000 0.12884 2.71836 D37 -2.73689 -0.00077 0.16277 0.00000 0.16627 -2.57061 D38 1.46323 0.00010 0.16321 0.00000 0.16340 1.62663 D39 -0.57723 0.00028 0.14613 0.00000 0.14714 -0.43009 D40 0.00289 -0.00007 -0.00901 0.00000 -0.00894 -0.00605 D41 -3.13525 -0.00003 -0.00766 0.00000 -0.00745 3.14048 D42 -3.13506 -0.00023 -0.01237 0.00000 -0.01273 3.13539 D43 0.00999 -0.00019 -0.01102 0.00000 -0.01124 -0.00126 D44 -0.00201 0.00004 0.00338 0.00000 0.00366 0.00165 D45 -3.13960 0.00008 0.00420 0.00000 0.00419 -3.13541 D46 3.13614 0.00000 0.00203 0.00000 0.00217 3.13830 D47 -0.00145 0.00004 0.00285 0.00000 0.00270 0.00124 Item Value Threshold Converged? Maximum Force 0.014115 0.000450 NO RMS Force 0.002985 0.000300 NO Maximum Displacement 0.714017 0.001800 NO RMS Displacement 0.159173 0.001200 NO Predicted change in Energy=-3.860588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.169988 -0.164535 0.188435 2 8 0 -2.056617 -0.631103 -1.192309 3 8 0 -1.648443 1.415135 0.363713 4 6 0 1.981198 1.112712 -0.521521 5 6 0 0.718558 0.769814 -0.005143 6 6 0 0.528057 -0.494736 0.577920 7 6 0 1.608650 -1.394594 0.644046 8 6 0 2.859386 -1.041398 0.139331 9 6 0 3.046949 0.217579 -0.447193 10 1 0 2.130671 2.089290 -0.981507 11 1 0 1.465638 -2.375782 1.093676 12 1 0 3.689014 -1.744246 0.196263 13 1 0 4.020964 0.493231 -0.847032 14 6 0 -0.361476 1.807977 -0.105770 15 1 0 -0.492794 2.132464 -1.159907 16 1 0 -0.136428 2.695660 0.524588 17 6 0 -0.792985 -0.905342 1.138181 18 1 0 -0.884213 -0.567654 2.189212 19 1 0 -0.910166 -2.004759 1.157954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.461846 0.000000 3 O 1.672749 2.602864 0.000000 4 C 4.400879 4.449134 3.748252 0.000000 5 C 3.042067 3.327691 2.480965 1.406586 0.000000 6 C 2.745938 3.135737 2.903557 2.429872 1.405467 7 C 3.999841 4.170048 4.310664 2.789968 2.428656 8 C 5.105478 5.109667 5.138622 2.418291 2.807937 9 C 5.269389 5.227031 4.913087 1.393777 2.433470 10 H 4.994412 4.997835 4.067653 1.089786 2.165264 11 H 4.350500 4.547078 4.959980 3.878693 3.414719 12 H 6.068233 6.014940 6.204690 3.405005 3.896752 13 H 6.311317 6.190342 5.870092 2.156469 3.419234 14 C 2.692225 3.162781 1.425140 2.478782 1.501460 15 H 3.147572 3.175516 2.042426 2.751012 2.158163 16 H 3.525490 4.207400 1.987917 2.843309 2.172671 17 C 1.829467 2.665175 2.591568 3.810937 2.529446 18 H 2.412226 3.579559 2.801419 4.287456 3.028678 19 H 2.431778 2.953814 3.587694 4.571569 3.421080 6 7 8 9 10 6 C 0.000000 7 C 1.407764 0.000000 8 C 2.434399 1.394212 0.000000 9 C 2.811240 2.420457 1.401504 0.000000 10 H 3.417217 3.879739 3.404191 2.151362 0.000000 11 H 2.164116 1.088738 2.152647 3.405928 4.968453 12 H 3.420320 2.156544 1.088815 2.162184 4.302508 13 H 3.899611 3.406825 2.162698 1.088374 2.477639 14 C 2.561481 3.834068 4.307316 3.776678 2.656473 15 H 3.311247 4.484468 4.795679 4.087117 2.629878 16 H 3.259296 4.448566 4.805094 4.149594 2.788502 17 C 1.492528 2.500277 3.788935 4.303424 4.691339 18 H 2.143848 3.047250 4.294297 4.798048 5.118822 19 H 2.164508 2.642127 4.021838 4.813943 5.530391 11 12 13 14 15 11 H 0.000000 12 H 2.479434 0.000000 13 H 4.304332 2.490976 0.000000 14 C 4.720260 5.395923 4.635062 0.000000 15 H 5.407253 5.861365 4.812378 1.110740 0.000000 16 H 5.348832 5.869802 4.900606 1.111746 1.811549 17 C 2.695469 4.656102 5.391769 3.015910 3.820941 18 H 3.160906 5.125488 5.865579 3.344222 4.319774 19 H 2.405459 4.705866 5.880133 4.054012 4.760598 16 17 18 19 16 H 0.000000 17 C 3.711439 0.000000 18 H 3.738900 1.107711 0.000000 19 H 4.805597 1.105821 1.769021 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 16 0 2.171672 -0.390247 0.042045 2 8 0 1.998111 -0.442315 1.492616 3 8 0 1.775920 1.108902 -0.585667 4 6 0 -1.881533 1.316157 0.207728 5 6 0 -0.639806 0.756602 -0.143696 6 6 0 -0.536309 -0.630626 -0.344255 7 6 0 -1.681307 -1.436697 -0.199242 8 6 0 -2.910169 -0.871366 0.138585 9 6 0 -3.011226 0.511295 0.344130 10 1 0 -1.963982 2.390357 0.371835 11 1 0 -1.605839 -2.511966 -0.352378 12 1 0 -3.790051 -1.503426 0.247335 13 1 0 -3.968281 0.954026 0.613563 14 6 0 0.514611 1.704804 -0.294082 15 1 0 0.651452 2.301875 0.632483 16 1 0 0.369591 2.393544 -1.154655 17 6 0 0.759238 -1.271311 -0.716709 18 1 0 0.894930 -1.248739 -1.815845 19 1 0 0.792178 -2.337562 -0.425399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0757493 0.7573297 0.6366064 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 343.9057591388 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027602 -0.004410 0.000699 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 -0.034368 0.005755 -0.001016 Ang= -4.00 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) = -0.776477697077E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9977 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 16 0.000528909 -0.004168816 0.001277466 2 8 -0.000216678 0.000611804 -0.000109115 3 8 -0.002231526 0.003914032 0.000227788 4 6 -0.000022070 -0.000358184 0.000567660 5 6 0.001936364 -0.000564673 0.002080660 6 6 -0.001829441 -0.001055394 0.000625116 7 6 -0.000023622 0.000319590 -0.000128281 8 6 -0.000532445 0.000888981 -0.000443808 9 6 -0.000336635 -0.001159143 0.000253697 10 1 -0.000105824 -0.000120970 -0.000074895 11 1 0.000031370 0.000016314 -0.000137086 12 1 -0.000068949 0.000080844 0.000028989 13 1 -0.000077988 -0.000059510 0.000081874 14 6 0.000700441 0.001547545 -0.002182058 15 1 -0.000356049 0.000426029 -0.000731932 16 1 0.000285225 -0.000203018 0.000245243 17 6 0.002014620 -0.000671581 -0.001303576 18 1 -0.000069928 0.000291377 0.000071276 19 1 0.000374227 0.000264773 -0.000349019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004168816 RMS 0.001124494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003622101 RMS 0.000726390 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00864 0.01595 0.01619 0.01718 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02512 0.04398 0.05871 0.06565 0.07097 Eigenvalues --- 0.07567 0.09834 0.10700 0.12176 0.12356 Eigenvalues --- 0.15449 0.15993 0.16000 0.16003 0.16008 Eigenvalues --- 0.20384 0.21724 0.22001 0.22682 0.23056 Eigenvalues --- 0.24275 0.24712 0.32490 0.32529 0.32885 Eigenvalues --- 0.33161 0.33230 0.34856 0.34902 0.34919 Eigenvalues --- 0.34998 0.35005 0.38362 0.39545 0.41448 Eigenvalues --- 0.43920 0.45746 0.46104 0.46438 0.50076 Eigenvalues --- 0.91981 RFO step: Lambda=-1.87309414D-04 EMin= 2.78507577D-04 Quartic linear search produced a step of -0.10639. Iteration 1 RMS(Cart)= 0.01786819 RMS(Int)= 0.00054829 Iteration 2 RMS(Cart)= 0.00027025 RMS(Int)= 0.00050837 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00050837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76249 -0.00011 -0.00066 0.00107 0.00040 2.76289 R2 3.16104 0.00362 -0.00041 0.00730 0.00704 3.16807 R3 3.45719 -0.00031 0.00058 -0.00258 -0.00234 3.45485 R4 2.69312 0.00235 0.00122 0.00110 0.00278 2.69590 R5 2.65806 -0.00048 -0.00051 -0.00049 -0.00087 2.65719 R6 2.63386 -0.00018 0.00027 -0.00086 -0.00065 2.63321 R7 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R8 2.65595 0.00042 0.00039 -0.00252 -0.00203 2.65392 R9 2.83735 0.00250 0.00001 0.00323 0.00359 2.84094 R10 2.66029 -0.00066 -0.00048 -0.00041 -0.00082 2.65947 R11 2.82047 -0.00284 -0.00136 -0.00424 -0.00604 2.81443 R12 2.63468 -0.00088 0.00013 -0.00159 -0.00159 2.63309 R13 2.05742 -0.00008 -0.00004 -0.00004 -0.00008 2.05733 R14 2.64846 -0.00141 -0.00040 -0.00148 -0.00207 2.64639 R15 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R16 2.05673 -0.00011 -0.00001 -0.00020 -0.00020 2.05653 R17 2.09899 0.00086 -0.00013 0.00235 0.00222 2.10121 R18 2.10089 0.00003 -0.00012 0.00027 0.00014 2.10104 R19 2.09327 0.00016 -0.00013 0.00080 0.00067 2.09394 R20 2.08970 -0.00031 -0.00022 -0.00041 -0.00063 2.08907 A1 1.95648 -0.00078 0.00022 -0.00440 -0.00434 1.95214 A2 1.87835 0.00017 -0.00002 0.00122 0.00127 1.87962 A3 1.66426 0.00129 0.00392 -0.00107 0.00427 1.66853 A4 2.10291 -0.00162 0.00561 -0.01723 -0.00879 2.09411 A5 2.10628 0.00020 -0.00017 0.00083 0.00095 2.10723 A6 2.09040 -0.00016 0.00016 -0.00089 -0.00088 2.08952 A7 2.08650 -0.00004 0.00001 0.00007 -0.00007 2.08644 A8 2.08669 -0.00068 -0.00015 -0.00071 -0.00121 2.08547 A9 2.04042 -0.00012 0.00205 -0.00350 -0.00263 2.03779 A10 2.15605 0.00081 -0.00194 0.00435 0.00383 2.15989 A11 2.08354 0.00015 0.00039 0.00000 0.00043 2.08396 A12 2.12142 0.00085 -0.00225 0.00551 0.00391 2.12534 A13 2.07821 -0.00100 0.00186 -0.00554 -0.00437 2.07384 A14 2.10560 0.00008 -0.00040 0.00077 0.00054 2.10613 A15 2.08821 0.00001 0.00030 -0.00035 -0.00013 2.08808 A16 2.08938 -0.00009 0.00010 -0.00042 -0.00041 2.08897 A17 2.09338 0.00011 0.00014 -0.00051 -0.00046 2.09292 A18 2.09565 -0.00005 -0.00018 0.00045 0.00032 2.09597 A19 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A20 2.09083 0.00014 0.00016 -0.00033 -0.00020 2.09063 A21 2.09677 -0.00002 -0.00018 0.00052 0.00035 2.09712 A22 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09542 A23 2.02295 -0.00097 0.00142 -0.00823 -0.00423 2.01872 A24 1.86127 0.00054 -0.00423 0.00967 0.00462 1.86589 A25 1.78863 0.00003 0.00208 -0.00396 -0.00272 1.78591 A26 1.92905 0.00050 0.00247 -0.00052 0.00147 1.93052 A27 1.94816 -0.00011 -0.00209 0.00198 -0.00083 1.94733 A28 1.90581 0.00003 0.00019 0.00154 0.00188 1.90768 A29 1.93899 0.00004 -0.00258 0.00629 0.00399 1.94297 A30 1.88298 -0.00024 0.00029 -0.00243 -0.00214 1.88084 A31 1.90933 0.00028 0.00004 0.00036 0.00024 1.90958 A32 1.92325 0.00011 0.00140 -0.00282 -0.00136 1.92189 A33 1.95414 -0.00040 0.00061 -0.00325 -0.00283 1.95130 A34 1.85188 0.00023 0.00035 0.00161 0.00200 1.85387 D1 -0.91943 -0.00104 -0.03298 0.04158 0.00871 -0.91071 D2 1.02631 -0.00044 -0.03104 0.04128 0.01100 1.03731 D3 1.04753 -0.00027 -0.00148 0.01271 0.01115 1.05867 D4 -3.12584 -0.00027 -0.00113 0.01149 0.01051 -3.11533 D5 -1.11867 0.00001 -0.00054 0.01227 0.01184 -1.10683 D6 -0.96358 0.00002 -0.00331 0.01757 0.01382 -0.94976 D7 1.14624 0.00002 -0.00296 0.01635 0.01318 1.15942 D8 -3.12978 0.00030 -0.00237 0.01713 0.01451 -3.11526 D9 -0.59177 0.00018 0.05163 -0.09282 -0.04160 -0.63338 D10 1.56385 0.00060 0.05248 -0.09154 -0.03898 1.52487 D11 -2.71771 0.00084 0.05193 -0.08785 -0.03631 -2.75402 D12 -0.01248 -0.00003 -0.00104 0.00487 0.00383 -0.00865 D13 3.12096 0.00047 -0.00308 0.02450 0.02132 -3.14090 D14 3.13311 -0.00021 -0.00145 -0.00121 -0.00264 3.13048 D15 -0.01663 0.00029 -0.00349 0.01842 0.01486 -0.00177 D16 0.00764 0.00000 0.00067 -0.00258 -0.00192 0.00572 D17 -3.13849 -0.00003 0.00056 -0.00285 -0.00229 -3.14077 D18 -3.13794 0.00018 0.00108 0.00349 0.00453 -3.13342 D19 -0.00088 0.00015 0.00096 0.00322 0.00416 0.00328 D20 0.00800 0.00005 0.00045 -0.00303 -0.00255 0.00545 D21 -3.14048 0.00032 0.00214 -0.00820 -0.00599 3.13672 D22 -3.12488 -0.00048 0.00257 -0.02399 -0.02131 3.13700 D23 0.00984 -0.00022 0.00426 -0.02916 -0.02475 -0.01491 D24 3.08969 0.00055 -0.03608 0.07043 0.03446 3.12416 D25 0.96988 0.00014 -0.03345 0.06401 0.03026 1.00014 D26 -1.15485 -0.00017 -0.03395 0.06105 0.02741 -1.12744 D27 -0.06040 0.00107 -0.03818 0.09089 0.05275 -0.00765 D28 -2.18022 0.00066 -0.03555 0.08447 0.04855 -2.13167 D29 1.97824 0.00035 -0.03605 0.08151 0.04570 2.02393 D30 0.00117 -0.00003 0.00051 -0.00107 -0.00059 0.00059 D31 -3.14027 0.00010 0.00080 -0.00037 0.00042 -3.13985 D32 -3.13371 -0.00030 -0.00116 0.00393 0.00272 -3.13099 D33 0.00803 -0.00016 -0.00088 0.00463 0.00373 0.01176 D34 0.57784 -0.00034 0.01390 -0.02292 -0.00884 0.56900 D35 -1.50810 -0.00014 0.01429 -0.02208 -0.00783 -1.51593 D36 2.71836 -0.00024 0.01253 -0.02021 -0.00766 2.71070 D37 -2.57061 -0.00007 0.01559 -0.02806 -0.01224 -2.58285 D38 1.62663 0.00014 0.01599 -0.02721 -0.01123 1.61540 D39 -0.43009 0.00003 0.01423 -0.02535 -0.01107 -0.44115 D40 -0.00605 -0.00001 -0.00089 0.00338 0.00250 -0.00355 D41 3.14048 0.00003 -0.00077 0.00207 0.00131 -3.14139 D42 3.13539 -0.00015 -0.00117 0.00268 0.00149 3.13688 D43 -0.00126 -0.00010 -0.00106 0.00137 0.00030 -0.00096 D44 0.00165 0.00003 0.00030 -0.00156 -0.00124 0.00041 D45 -3.13541 0.00005 0.00041 -0.00129 -0.00088 -3.13629 D46 3.13830 -0.00001 0.00018 -0.00025 -0.00005 3.13825 D47 0.00124 0.00001 0.00030 0.00002 0.00031 0.00155 Item Value Threshold Converged? Maximum Force 0.003622 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.084316 0.001800 NO RMS Displacement 0.017849 0.001200 NO Predicted change in Energy=-9.340896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.172177 -0.156703 0.209214 2 8 0 -2.080082 -0.613178 -1.176704 3 8 0 -1.642526 1.424511 0.381818 4 6 0 1.985315 1.117151 -0.506254 5 6 0 0.720407 0.772342 0.001981 6 6 0 0.528135 -0.494643 0.576526 7 6 0 1.607403 -1.395622 0.639702 8 6 0 2.858940 -1.041750 0.139784 9 6 0 3.049530 0.220370 -0.436305 10 1 0 2.136009 2.095319 -0.962248 11 1 0 1.462231 -2.379410 1.082807 12 1 0 3.687253 -1.746248 0.193394 13 1 0 4.024760 0.497343 -0.831949 14 6 0 -0.363431 1.806866 -0.121110 15 1 0 -0.507857 2.097817 -1.184519 16 1 0 -0.133400 2.713471 0.479970 17 6 0 -0.788082 -0.910594 1.135686 18 1 0 -0.872629 -0.587331 2.192174 19 1 0 -0.903822 -2.010000 1.138970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462059 0.000000 3 O 1.676473 2.602426 0.000000 4 C 4.406737 4.468892 3.747582 0.000000 5 C 3.045179 3.339417 2.480535 1.406125 0.000000 6 C 2.746053 3.144942 2.903934 2.427686 1.404393 7 C 4.000684 4.184387 4.310649 2.787482 2.427657 8 C 5.108843 5.129401 5.138504 2.416907 2.807712 9 C 5.274950 5.249372 4.912705 1.393435 2.433430 10 H 5.000439 5.015713 4.066180 1.089703 2.164240 11 H 4.348852 4.557735 4.959911 3.876166 3.413506 12 H 6.071229 6.035161 6.204495 3.403697 3.896423 13 H 6.317740 6.214597 5.869498 2.156288 3.419037 14 C 2.690033 3.149251 1.426610 2.478033 1.503361 15 H 3.129746 3.133918 2.047980 2.763631 2.161781 16 H 3.530980 4.195323 1.987086 2.830164 2.173808 17 C 1.828229 2.665496 2.598290 3.807814 2.528459 18 H 2.409647 3.578819 2.813830 4.284228 3.030416 19 H 2.430614 2.949075 3.593721 4.564312 3.416474 6 7 8 9 10 6 C 0.000000 7 C 1.407329 0.000000 8 C 2.433665 1.393373 0.000000 9 C 2.809715 2.418460 1.400410 0.000000 10 H 3.414819 3.877155 3.402691 2.150946 0.000000 11 H 2.163608 1.088695 2.151610 3.403832 4.965826 12 H 3.419551 2.155900 1.088712 2.161203 4.301105 13 H 3.897978 3.404804 2.161530 1.088267 2.477476 14 C 2.564864 3.836528 4.308869 3.776852 2.652907 15 H 3.300819 4.472831 4.790196 4.091410 2.653194 16 H 3.277033 4.465485 4.813680 4.145619 2.759044 17 C 1.489330 2.493913 3.782829 4.298547 4.689046 18 H 2.140339 3.035468 4.282921 4.790053 5.118485 19 H 2.159433 2.633056 4.011765 4.804688 5.523526 11 12 13 14 15 11 H 0.000000 12 H 2.478441 0.000000 13 H 4.302157 2.489768 0.000000 14 C 4.723067 5.397367 4.634260 0.000000 15 H 5.391435 5.854436 4.819797 1.111913 0.000000 16 H 5.370929 5.879507 4.891079 1.111820 1.813773 17 C 2.687773 4.649178 5.386774 3.023980 3.809516 18 H 3.145443 5.111823 5.857155 3.367899 4.329564 19 H 2.395375 4.694853 5.870453 4.055649 4.735984 16 17 18 19 16 H 0.000000 17 C 3.740645 0.000000 18 H 3.791226 1.108067 0.000000 19 H 4.831047 1.105486 1.770368 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 16 0 2.172899 -0.391758 0.030911 2 8 0 2.019054 -0.433282 1.484261 3 8 0 1.771144 1.110130 -0.596374 4 6 0 -1.885968 1.316395 0.195684 5 6 0 -0.642173 0.756056 -0.145171 6 6 0 -0.537970 -0.631417 -0.335913 7 6 0 -1.682586 -1.436919 -0.188962 8 6 0 -2.912189 -0.871165 0.141926 9 6 0 -3.015122 0.511967 0.335572 10 1 0 -1.968900 2.391228 0.354773 11 1 0 -1.605842 -2.513131 -0.334339 12 1 0 -3.791567 -1.503270 0.253416 13 1 0 -3.973283 0.955704 0.598915 14 6 0 0.516227 1.705903 -0.271638 15 1 0 0.662415 2.272963 0.673572 16 1 0 0.368917 2.420965 -1.110167 17 6 0 0.752417 -1.277709 -0.703762 18 1 0 0.882070 -1.270701 -1.804195 19 1 0 0.782405 -2.339088 -0.396070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0815485 0.7562577 0.6348416 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 343.8715221011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000870 -0.000901 -0.000084 Ang= 0.14 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) = -0.777904102586E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 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 16 -0.000027915 -0.003184493 0.001146946 2 8 -0.000064965 0.000626641 -0.000070717 3 8 -0.001127114 0.002957371 -0.000400003 4 6 0.000102478 0.000105653 -0.000061140 5 6 0.000915283 0.000623329 0.000427413 6 6 -0.000733560 -0.000678201 0.000554797 7 6 0.000180280 -0.000352490 0.000162501 8 6 0.000119390 0.000210604 -0.000173763 9 6 0.000177932 -0.000359802 -0.000015010 10 1 0.000024043 0.000043200 0.000025036 11 1 0.000023751 -0.000089790 -0.000085220 12 1 0.000015114 -0.000036636 0.000006566 13 1 0.000014847 0.000039337 0.000031891 14 6 0.000365659 0.000748725 -0.001041522 15 1 -0.000218180 -0.000018892 0.000062016 16 1 0.000240959 -0.000155615 -0.000001250 17 6 0.000163373 -0.000505824 -0.000618048 18 1 -0.000138771 0.000130968 0.000222053 19 1 -0.000032605 -0.000104085 -0.000172545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184493 RMS 0.000700095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623410 RMS 0.000417686 Search for a local minimum. Step number 9 out of a maximum of 111 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 8 9 DE= -1.43D-04 DEPred=-9.34D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 2.6022D-01 4.0998D-01 Trust test= 1.53D+00 RLast= 1.37D-01 DXMaxT set to 2.60D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00844 0.01161 0.01614 0.01726 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02516 0.04460 0.05920 0.06316 0.06746 Eigenvalues --- 0.07101 0.09927 0.10722 0.12136 0.12338 Eigenvalues --- 0.14940 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19918 0.21151 0.22000 0.22700 0.22955 Eigenvalues --- 0.24430 0.24702 0.31961 0.32498 0.32650 Eigenvalues --- 0.33169 0.33301 0.33817 0.34867 0.34936 Eigenvalues --- 0.34998 0.35040 0.37169 0.39706 0.41553 Eigenvalues --- 0.42612 0.44725 0.45814 0.46169 0.54770 Eigenvalues --- 0.91980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.52580492D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97543 -0.97543 Iteration 1 RMS(Cart)= 0.04115955 RMS(Int)= 0.00113119 Iteration 2 RMS(Cart)= 0.00135548 RMS(Int)= 0.00034757 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00034757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76289 -0.00013 0.00039 0.00017 0.00057 2.76346 R2 3.16807 0.00262 0.00686 0.00781 0.01478 3.18285 R3 3.45485 -0.00019 -0.00228 -0.00310 -0.00507 3.44978 R4 2.69590 0.00130 0.00271 0.00067 0.00317 2.69908 R5 2.65719 0.00029 -0.00085 0.00166 0.00072 2.65791 R6 2.63321 0.00030 -0.00063 0.00104 0.00047 2.63368 R7 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R8 2.65392 0.00132 -0.00198 0.00221 -0.00005 2.65386 R9 2.84094 0.00127 0.00350 0.00074 0.00390 2.84484 R10 2.65947 0.00049 -0.00080 0.00325 0.00239 2.66186 R11 2.81443 -0.00014 -0.00589 0.00418 -0.00152 2.81291 R12 2.63309 0.00018 -0.00155 0.00170 0.00024 2.63334 R13 2.05733 0.00004 -0.00008 0.00047 0.00039 2.05773 R14 2.64639 -0.00010 -0.00202 0.00152 -0.00035 2.64604 R15 2.05737 0.00004 -0.00019 0.00037 0.00018 2.05754 R16 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R17 2.10121 -0.00004 0.00216 -0.00110 0.00106 2.10227 R18 2.10104 -0.00008 0.00014 0.00013 0.00026 2.10130 R19 2.09394 0.00026 0.00066 0.00199 0.00265 2.09659 R20 2.08907 0.00011 -0.00062 0.00148 0.00086 2.08993 A1 1.95214 -0.00077 -0.00424 -0.01042 -0.01444 1.93770 A2 1.87962 0.00019 0.00124 0.00096 0.00219 1.88181 A3 1.66853 0.00082 0.00417 0.00428 0.00767 1.67619 A4 2.09411 -0.00079 -0.00858 -0.00809 -0.01786 2.07625 A5 2.10723 0.00010 0.00093 0.00039 0.00109 2.10832 A6 2.08952 -0.00004 -0.00086 0.00003 -0.00072 2.08879 A7 2.08644 -0.00006 -0.00006 -0.00042 -0.00039 2.08605 A8 2.08547 -0.00025 -0.00118 0.00073 -0.00023 2.08524 A9 2.03779 0.00005 -0.00257 -0.00220 -0.00390 2.03388 A10 2.15989 0.00020 0.00374 0.00143 0.00370 2.16359 A11 2.08396 -0.00015 0.00042 -0.00160 -0.00111 2.08285 A12 2.12534 0.00034 0.00382 0.00331 0.00637 2.13171 A13 2.07384 -0.00019 -0.00426 -0.00173 -0.00532 2.06852 A14 2.10613 0.00002 0.00052 0.00063 0.00099 2.10712 A15 2.08808 0.00005 -0.00013 0.00018 0.00013 2.08821 A16 2.08897 -0.00007 -0.00040 -0.00081 -0.00112 2.08785 A17 2.09292 0.00015 -0.00045 0.00011 -0.00030 2.09262 A18 2.09597 -0.00009 0.00031 -0.00027 0.00003 2.09600 A19 2.09429 -0.00005 0.00014 0.00016 0.00028 2.09457 A20 2.09063 0.00013 -0.00020 -0.00024 -0.00042 2.09020 A21 2.09712 -0.00009 0.00035 -0.00037 -0.00003 2.09710 A22 2.09542 -0.00004 -0.00015 0.00061 0.00045 2.09587 A23 2.01872 -0.00015 -0.00413 -0.00147 -0.00737 2.01135 A24 1.86589 0.00013 0.00450 0.00179 0.00693 1.87282 A25 1.78591 -0.00003 -0.00265 0.00105 -0.00114 1.78477 A26 1.93052 0.00011 0.00143 -0.00280 -0.00110 1.92941 A27 1.94733 -0.00012 -0.00081 0.00045 0.00017 1.94750 A28 1.90768 0.00006 0.00183 0.00147 0.00319 1.91087 A29 1.94297 0.00000 0.00389 0.00755 0.01102 1.95399 A30 1.88084 -0.00022 -0.00209 -0.00358 -0.00569 1.87515 A31 1.90958 0.00007 0.00024 -0.00365 -0.00313 1.90645 A32 1.92189 0.00011 -0.00133 -0.00084 -0.00201 1.91987 A33 1.95130 -0.00003 -0.00276 0.00007 -0.00259 1.94872 A34 1.85387 0.00007 0.00195 -0.00011 0.00178 1.85565 D1 -0.91071 -0.00071 0.00850 0.01108 0.01952 -0.89120 D2 1.03731 -0.00032 0.01073 0.01140 0.02165 1.05896 D3 1.05867 -0.00023 0.01087 0.01366 0.02451 1.08318 D4 -3.11533 -0.00024 0.01025 0.01489 0.02500 -3.09034 D5 -1.10683 -0.00023 0.01155 0.01094 0.02244 -1.08439 D6 -0.94976 0.00023 0.01348 0.02297 0.03650 -0.91326 D7 1.15942 0.00023 0.01286 0.02420 0.03699 1.19641 D8 -3.11526 0.00023 0.01416 0.02025 0.03443 -3.08083 D9 -0.63338 0.00026 -0.04058 -0.04627 -0.08636 -0.71974 D10 1.52487 0.00040 -0.03802 -0.04952 -0.08748 1.43739 D11 -2.75402 0.00051 -0.03542 -0.04674 -0.08177 -2.83579 D12 -0.00865 -0.00005 0.00373 0.00379 0.00752 -0.00113 D13 -3.14090 0.00019 0.02080 0.00892 0.02973 -3.11117 D14 3.13048 -0.00004 -0.00257 0.00503 0.00246 3.13294 D15 -0.00177 0.00020 0.01449 0.01016 0.02467 0.02290 D16 0.00572 0.00005 -0.00188 0.00098 -0.00089 0.00483 D17 -3.14077 0.00003 -0.00223 0.00081 -0.00142 3.14099 D18 -3.13342 0.00004 0.00441 -0.00026 0.00417 -3.12925 D19 0.00328 0.00003 0.00406 -0.00043 0.00363 0.00691 D20 0.00545 0.00001 -0.00249 -0.00569 -0.00820 -0.00275 D21 3.13672 0.00020 -0.00585 -0.00783 -0.01364 3.12308 D22 3.13700 -0.00025 -0.02078 -0.01122 -0.03219 3.10481 D23 -0.01491 -0.00005 -0.02414 -0.01336 -0.03764 -0.05255 D24 3.12416 0.00032 0.03362 0.04661 0.08020 -3.07883 D25 1.00014 0.00017 0.02952 0.04753 0.07729 1.07743 D26 -1.12744 0.00010 0.02674 0.04730 0.07387 -1.05358 D27 -0.00765 0.00057 0.05145 0.05198 0.10353 0.09588 D28 -2.13167 0.00042 0.04735 0.05291 0.10062 -2.03105 D29 2.02393 0.00035 0.04458 0.05268 0.09720 2.12113 D30 0.00059 0.00003 -0.00057 0.00291 0.00238 0.00296 D31 -3.13985 0.00010 0.00041 0.00527 0.00571 -3.13413 D32 -3.13099 -0.00016 0.00265 0.00496 0.00755 -3.12343 D33 0.01176 -0.00009 0.00364 0.00732 0.01089 0.02265 D34 0.56900 -0.00032 -0.00862 -0.02329 -0.03221 0.53679 D35 -1.51593 -0.00011 -0.00764 -0.02311 -0.03083 -1.54676 D36 2.71070 -0.00026 -0.00747 -0.02248 -0.03013 2.68057 D37 -2.58285 -0.00012 -0.01194 -0.02542 -0.03759 -2.62044 D38 1.61540 0.00008 -0.01096 -0.02524 -0.03620 1.57919 D39 -0.44115 -0.00006 -0.01079 -0.02461 -0.03551 -0.47666 D40 -0.00355 -0.00003 0.00244 0.00186 0.00428 0.00072 D41 -3.14139 0.00000 0.00128 0.00048 0.00175 -3.13964 D42 3.13688 -0.00010 0.00145 -0.00049 0.00094 3.13782 D43 -0.00096 -0.00007 0.00029 -0.00187 -0.00159 -0.00254 D44 0.00041 -0.00001 -0.00121 -0.00381 -0.00502 -0.00461 D45 -3.13629 0.00001 -0.00086 -0.00363 -0.00448 -3.14077 D46 3.13825 -0.00004 -0.00005 -0.00243 -0.00249 3.13576 D47 0.00155 -0.00003 0.00030 -0.00226 -0.00196 -0.00040 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.192087 0.001800 NO RMS Displacement 0.041075 0.001200 NO Predicted change in Energy=-1.000458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.182764 -0.133570 0.259908 2 8 0 -2.140839 -0.561327 -1.137862 3 8 0 -1.624073 1.446747 0.425158 4 6 0 1.994441 1.125999 -0.482581 5 6 0 0.723858 0.773910 0.007228 6 6 0 0.528532 -0.497415 0.570984 7 6 0 1.609357 -1.398626 0.632414 8 6 0 2.864313 -1.039747 0.144421 9 6 0 3.059383 0.229631 -0.413481 10 1 0 2.147720 2.108738 -0.928104 11 1 0 1.461760 -2.388200 1.062145 12 1 0 3.692092 -1.745204 0.195494 13 1 0 4.038030 0.512809 -0.796207 14 6 0 -0.366407 1.799622 -0.152567 15 1 0 -0.545520 2.014562 -1.229281 16 1 0 -0.119632 2.744986 0.378322 17 6 0 -0.784474 -0.923368 1.128020 18 1 0 -0.853385 -0.637891 2.197917 19 1 0 -0.906419 -2.021943 1.091008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462360 0.000000 3 O 1.684293 2.596621 0.000000 4 C 4.425702 4.514089 3.744397 0.000000 5 C 3.055457 3.361633 2.477933 1.406507 0.000000 6 C 2.753230 3.170139 2.904262 2.427830 1.404365 7 C 4.014886 4.230712 4.312096 2.786617 2.427937 8 C 5.129082 5.188900 5.138781 2.416664 2.808865 9 C 5.297686 5.309676 4.911155 1.393683 2.434731 10 H 5.019204 5.056183 4.061523 1.089845 2.164254 11 H 4.359988 4.599589 4.963359 3.875503 3.414131 12 H 6.092245 6.099385 6.205071 3.403765 3.897665 13 H 6.342827 6.280838 5.867144 2.156530 3.420149 14 C 2.684496 3.113438 1.428289 2.477151 1.505422 15 H 3.084270 3.031272 2.054960 2.792581 2.163214 16 H 3.543532 4.161226 1.987702 2.798495 2.175851 17 C 1.825545 2.665525 2.610821 3.810027 2.532191 18 H 2.403636 3.576426 2.842947 4.290278 3.046308 19 H 2.426053 2.936844 3.604190 4.560779 3.413088 6 7 8 9 10 6 C 0.000000 7 C 1.408594 0.000000 8 C 2.435560 1.393501 0.000000 9 C 2.811223 2.418200 1.400224 0.000000 10 H 3.414831 3.876422 3.402466 2.151048 0.000000 11 H 2.164999 1.088904 2.151208 3.403368 4.965288 12 H 3.421415 2.156108 1.088805 2.161283 4.301212 13 H 3.899531 3.404848 2.161671 1.088310 2.477429 14 C 2.569206 3.840394 4.311353 3.777431 2.649122 15 H 3.271785 4.445139 4.779417 4.104490 2.711664 16 H 3.312160 4.497053 4.825230 4.130387 2.693037 17 C 1.488526 2.490366 3.780827 4.298938 4.692448 18 H 2.139238 3.015729 4.266101 4.783488 5.130557 19 H 2.157242 2.632103 4.009883 4.802152 5.519701 11 12 13 14 15 11 H 0.000000 12 H 2.477682 0.000000 13 H 4.301917 2.490335 0.000000 14 C 4.728168 5.399848 4.633489 0.000000 15 H 5.353889 5.841506 4.842700 1.112473 0.000000 16 H 5.414611 5.892748 4.862950 1.111960 1.816394 17 C 2.682469 4.645930 5.387188 3.037985 3.774308 18 H 3.116642 5.088930 5.849345 3.421022 4.344649 19 H 2.396508 4.693063 5.868060 4.054929 4.669835 16 17 18 19 16 H 0.000000 17 C 3.802747 0.000000 18 H 3.910649 1.109470 0.000000 19 H 4.883704 1.105942 1.773036 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 16 0 2.181191 -0.392456 0.004837 2 8 0 2.073170 -0.398970 1.463187 3 8 0 1.755169 1.110063 -0.625863 4 6 0 -1.897175 1.317982 0.172672 5 6 0 -0.648143 0.751962 -0.140056 6 6 0 -0.542768 -0.637908 -0.311511 7 6 0 -1.690813 -1.440562 -0.163600 8 6 0 -2.923686 -0.869673 0.146164 9 6 0 -3.028829 0.516646 0.312575 10 1 0 -1.981136 2.395301 0.314434 11 1 0 -1.613424 -2.519501 -0.288552 12 1 0 -3.804080 -1.500123 0.259905 13 1 0 -3.990038 0.965630 0.555284 14 6 0 0.517066 1.701042 -0.228553 15 1 0 0.688263 2.201458 0.750156 16 1 0 0.359204 2.470269 -1.015842 17 6 0 0.744139 -1.296720 -0.665837 18 1 0 0.860145 -1.334415 -1.768582 19 1 0 0.776564 -2.344674 -0.313918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0982140 0.7512543 0.6292554 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 343.6359178804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003883 -0.002184 -0.000554 Ang= 0.51 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) = -0.779156859565E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9977 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 16 -0.000133063 -0.000862228 0.000851932 2 8 0.000000308 0.000340844 -0.000264223 3 8 0.000081304 0.001178051 -0.000881060 4 6 0.000133713 -0.000202545 -0.000224993 5 6 0.000410333 0.000774669 -0.000975440 6 6 0.000616782 -0.000599986 0.000435152 7 6 -0.000057785 0.000117182 -0.000046484 8 6 -0.000114569 0.000154151 0.000210114 9 6 -0.000080819 0.000040760 0.000056100 10 1 0.000062607 0.000012803 0.000140628 11 1 -0.000003809 0.000101374 -0.000010507 12 1 -0.000047569 -0.000015814 -0.000037793 13 1 -0.000019760 0.000022230 0.000037307 14 6 -0.000208324 -0.000312634 0.000553363 15 1 -0.000038484 -0.000122547 0.000522575 16 1 -0.000089227 -0.000281276 -0.000246342 17 6 -0.000624752 0.000002978 -0.000044822 18 1 0.000156035 -0.000190864 -0.000042793 19 1 -0.000042923 -0.000157146 -0.000032715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178051 RMS 0.000377484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692064 RMS 0.000193929 Search for a local minimum. Step number 10 out of a maximum of 111 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 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 4.3764D-01 8.9578D-01 Trust test= 1.25D+00 RLast= 2.99D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00654 0.01219 0.01610 0.01741 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02603 0.04423 0.05663 0.05954 0.06786 Eigenvalues --- 0.07119 0.10055 0.10782 0.12153 0.12307 Eigenvalues --- 0.14735 0.15992 0.16002 0.16003 0.16009 Eigenvalues --- 0.19648 0.21331 0.22000 0.22726 0.23078 Eigenvalues --- 0.24539 0.24661 0.31628 0.32505 0.32750 Eigenvalues --- 0.33175 0.33453 0.34737 0.34874 0.34931 Eigenvalues --- 0.35004 0.35033 0.37992 0.41356 0.41532 Eigenvalues --- 0.42506 0.44543 0.45834 0.46274 0.55586 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.05099022D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36363 -0.41722 0.05360 Iteration 1 RMS(Cart)= 0.01979561 RMS(Int)= 0.00024869 Iteration 2 RMS(Cart)= 0.00026959 RMS(Int)= 0.00012610 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76346 0.00015 0.00018 -0.00001 0.00017 2.76363 R2 3.18285 0.00059 0.00500 0.00136 0.00639 3.18925 R3 3.44978 0.00004 -0.00172 -0.00141 -0.00305 3.44673 R4 2.69908 -0.00032 0.00100 -0.00111 -0.00015 2.69893 R5 2.65791 0.00002 0.00031 -0.00056 -0.00028 2.65763 R6 2.63368 -0.00016 0.00020 -0.00076 -0.00052 2.63315 R7 2.05951 -0.00004 0.00011 -0.00014 -0.00003 2.05947 R8 2.65386 0.00069 0.00009 0.00011 0.00009 2.65395 R9 2.84484 0.00006 0.00122 -0.00018 0.00094 2.84578 R10 2.66186 -0.00034 0.00091 -0.00177 -0.00088 2.66098 R11 2.81291 0.00058 -0.00023 -0.00041 -0.00060 2.81231 R12 2.63334 -0.00014 0.00017 -0.00100 -0.00080 2.63254 R13 2.05773 -0.00010 0.00015 -0.00039 -0.00024 2.05749 R14 2.64604 -0.00002 -0.00002 -0.00083 -0.00079 2.64525 R15 2.05754 -0.00003 0.00007 -0.00020 -0.00013 2.05742 R16 2.05661 -0.00003 0.00004 -0.00018 -0.00014 2.05647 R17 2.10227 -0.00052 0.00027 -0.00095 -0.00069 2.10158 R18 2.10130 -0.00038 0.00009 -0.00062 -0.00053 2.10077 R19 2.09659 -0.00010 0.00093 0.00002 0.00095 2.09755 R20 2.08993 0.00016 0.00035 0.00071 0.00106 2.09098 A1 1.93770 -0.00044 -0.00502 -0.00579 -0.01073 1.92697 A2 1.88181 0.00014 0.00073 0.00076 0.00149 1.88330 A3 1.67619 0.00018 0.00256 0.00508 0.00732 1.68351 A4 2.07625 -0.00016 -0.00602 0.00083 -0.00560 2.07065 A5 2.10832 -0.00007 0.00035 -0.00016 0.00010 2.10841 A6 2.08879 0.00007 -0.00022 0.00032 0.00015 2.08894 A7 2.08605 0.00000 -0.00014 -0.00014 -0.00023 2.08582 A8 2.08524 -0.00005 -0.00002 -0.00013 -0.00006 2.08518 A9 2.03388 0.00039 -0.00128 0.00055 -0.00038 2.03350 A10 2.16359 -0.00034 0.00114 -0.00026 0.00039 2.16398 A11 2.08285 -0.00007 -0.00043 0.00001 -0.00038 2.08247 A12 2.13171 0.00000 0.00211 0.00104 0.00282 2.13453 A13 2.06852 0.00007 -0.00170 -0.00106 -0.00248 2.06604 A14 2.10712 0.00000 0.00033 0.00010 0.00036 2.10747 A15 2.08821 -0.00003 0.00005 -0.00020 -0.00011 2.08811 A16 2.08785 0.00002 -0.00039 0.00011 -0.00025 2.08760 A17 2.09262 0.00014 -0.00008 0.00024 0.00017 2.09279 A18 2.09600 -0.00009 -0.00001 -0.00038 -0.00040 2.09560 A19 2.09457 -0.00005 0.00009 0.00014 0.00023 2.09479 A20 2.09020 0.00005 -0.00014 -0.00006 -0.00020 2.09001 A21 2.09710 -0.00004 -0.00003 -0.00014 -0.00018 2.09692 A22 2.09587 -0.00001 0.00017 0.00021 0.00038 2.09625 A23 2.01135 0.00055 -0.00245 0.00345 0.00040 2.01175 A24 1.87282 -0.00021 0.00227 -0.00214 0.00035 1.87316 A25 1.78477 -0.00023 -0.00027 -0.00006 -0.00017 1.78460 A26 1.92941 -0.00012 -0.00048 -0.00075 -0.00113 1.92828 A27 1.94750 -0.00002 0.00011 -0.00053 -0.00024 1.94727 A28 1.91087 0.00001 0.00106 -0.00006 0.00096 1.91183 A29 1.95399 0.00004 0.00379 0.00418 0.00772 1.96171 A30 1.87515 0.00003 -0.00196 0.00136 -0.00057 1.87458 A31 1.90645 0.00006 -0.00115 -0.00158 -0.00261 1.90384 A32 1.91987 -0.00010 -0.00066 -0.00170 -0.00230 1.91758 A33 1.94872 0.00000 -0.00079 -0.00189 -0.00260 1.94611 A34 1.85565 -0.00004 0.00054 -0.00050 0.00000 1.85566 D1 -0.89120 -0.00039 0.00663 -0.01300 -0.00639 -0.89758 D2 1.05896 -0.00027 0.00728 -0.01140 -0.00433 1.05463 D3 1.08318 -0.00013 0.00832 0.00839 0.01670 1.09989 D4 -3.09034 -0.00021 0.00853 0.00972 0.01819 -3.07215 D5 -1.08439 -0.00021 0.00752 0.00905 0.01657 -1.06782 D6 -0.91326 0.00023 0.01253 0.01243 0.02499 -0.88826 D7 1.19641 0.00016 0.01274 0.01375 0.02648 1.22289 D8 -3.08083 0.00016 0.01174 0.01309 0.02486 -3.05598 D9 -0.71974 0.00013 -0.02917 0.00510 -0.02392 -0.74366 D10 1.43739 0.00019 -0.02972 0.00485 -0.02485 1.41254 D11 -2.83579 0.00002 -0.02779 0.00392 -0.02373 -2.85951 D12 -0.00113 -0.00006 0.00253 -0.00097 0.00156 0.00043 D13 -3.11117 -0.00011 0.00967 -0.00640 0.00330 -3.10788 D14 3.13294 0.00008 0.00104 0.00225 0.00328 3.13622 D15 0.02290 0.00003 0.00817 -0.00318 0.00502 0.02791 D16 0.00483 0.00006 -0.00022 0.00089 0.00068 0.00551 D17 3.14099 0.00008 -0.00040 0.00218 0.00179 -3.14041 D18 -3.12925 -0.00008 0.00127 -0.00232 -0.00104 -3.13029 D19 0.00691 -0.00007 0.00110 -0.00103 0.00007 0.00698 D20 -0.00275 -0.00001 -0.00284 -0.00043 -0.00328 -0.00603 D21 3.12308 0.00004 -0.00464 -0.00128 -0.00590 3.11718 D22 3.10481 0.00006 -0.01056 0.00544 -0.00517 3.09964 D23 -0.05255 0.00011 -0.01236 0.00459 -0.00779 -0.06034 D24 -3.07883 0.00013 0.02732 0.00598 0.03330 -3.04553 D25 1.07743 0.00010 0.02648 0.00687 0.03344 1.11087 D26 -1.05358 0.00019 0.02539 0.00784 0.03318 -1.02040 D27 0.09588 0.00007 0.03482 0.00029 0.03514 0.13102 D28 -2.03105 0.00004 0.03399 0.00117 0.03528 -1.99577 D29 2.12113 0.00013 0.03289 0.00214 0.03501 2.15614 D30 0.00296 0.00008 0.00090 0.00193 0.00284 0.00580 D31 -3.13413 0.00001 0.00206 0.00060 0.00266 -3.13147 D32 -3.12343 0.00003 0.00260 0.00272 0.00530 -3.11813 D33 0.02265 -0.00003 0.00376 0.00139 0.00513 0.02778 D34 0.53679 -0.00022 -0.01124 -0.01141 -0.02275 0.51404 D35 -1.54676 -0.00022 -0.01079 -0.01468 -0.02548 -1.57224 D36 2.68057 -0.00011 -0.01055 -0.01180 -0.02242 2.65815 D37 -2.62044 -0.00018 -0.01301 -0.01224 -0.02533 -2.64578 D38 1.57919 -0.00018 -0.01256 -0.01551 -0.02806 1.55113 D39 -0.47666 -0.00006 -0.01232 -0.01263 -0.02500 -0.50166 D40 0.00072 -0.00008 0.00142 -0.00202 -0.00061 0.00012 D41 -3.13964 -0.00003 0.00057 -0.00110 -0.00054 -3.14018 D42 3.13782 -0.00001 0.00026 -0.00069 -0.00043 3.13739 D43 -0.00254 0.00003 -0.00059 0.00023 -0.00037 -0.00291 D44 -0.00461 0.00001 -0.00176 0.00060 -0.00116 -0.00577 D45 -3.14077 -0.00001 -0.00158 -0.00069 -0.00226 3.14015 D46 3.13576 -0.00004 -0.00090 -0.00032 -0.00123 3.13453 D47 -0.00040 -0.00005 -0.00073 -0.00160 -0.00233 -0.00273 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.078914 0.001800 NO RMS Displacement 0.019775 0.001200 NO Predicted change in Energy=-2.811354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.189152 -0.120876 0.288236 2 8 0 -2.179525 -0.534838 -1.114372 3 8 0 -1.616134 1.459334 0.439369 4 6 0 1.998068 1.127865 -0.477651 5 6 0 0.725191 0.772592 0.003399 6 6 0 0.529273 -0.499347 0.565678 7 6 0 1.610926 -1.398602 0.630459 8 6 0 2.867727 -1.036757 0.150678 9 6 0 3.064164 0.233737 -0.403143 10 1 0 2.152819 2.112128 -0.919242 11 1 0 1.462604 -2.389453 1.056665 12 1 0 3.695994 -1.741288 0.205098 13 1 0 4.044924 0.520257 -0.777681 14 6 0 -0.367033 1.795387 -0.166109 15 1 0 -0.561551 1.981810 -1.245089 16 1 0 -0.111419 2.753412 0.336563 17 6 0 -0.782542 -0.929709 1.121284 18 1 0 -0.839892 -0.668619 2.198588 19 1 0 -0.908467 -2.027323 1.060210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462452 0.000000 3 O 1.687677 2.590027 0.000000 4 C 4.436073 4.541176 3.743427 0.000000 5 C 3.061505 3.375820 2.478606 1.406358 0.000000 6 C 2.758632 3.187697 2.907775 2.427697 1.404410 7 C 4.023717 4.261226 4.314885 2.785826 2.427306 8 C 5.140990 5.227525 5.139924 2.415925 2.808183 9 C 5.310469 5.347226 4.910916 1.393405 2.434427 10 H 5.029614 5.080718 4.059182 1.089827 2.164196 11 H 4.367178 4.627969 4.967176 3.874581 3.413454 12 H 6.104719 6.141518 6.206252 3.403107 3.896914 13 H 6.356959 6.322211 5.866058 2.156113 3.419705 14 C 2.683022 3.100690 1.428211 2.477165 1.505921 15 H 3.069439 2.994735 2.054877 2.805322 2.162554 16 H 3.546948 4.146668 1.987303 2.784831 2.175905 17 C 1.823933 2.665641 2.620574 3.810774 2.533921 18 H 2.402076 3.576062 2.868028 4.294605 3.057029 19 H 2.422940 2.927782 3.611511 4.557212 3.409576 6 7 8 9 10 6 C 0.000000 7 C 1.408130 0.000000 8 C 2.435036 1.393079 0.000000 9 C 2.810996 2.417595 1.399807 0.000000 10 H 3.414775 3.875622 3.401661 2.150642 0.000000 11 H 2.164411 1.088777 2.150574 3.402523 4.964356 12 H 3.420608 2.155429 1.088739 2.160992 4.300505 13 H 3.899231 3.404295 2.161466 1.088238 2.476722 14 C 2.569957 3.840366 4.311040 3.777307 2.648997 15 H 3.259588 4.434470 4.777014 4.112231 2.736962 16 H 3.323164 4.504672 4.824443 4.120711 2.667408 17 C 1.488210 2.487863 3.778624 4.298213 4.693917 18 H 2.137677 2.999736 4.251576 4.777542 5.139040 19 H 2.155544 2.631981 4.008505 4.799541 5.515864 11 12 13 14 15 11 H 0.000000 12 H 2.476554 0.000000 13 H 4.301118 2.490420 0.000000 14 C 4.728174 5.399449 4.633070 0.000000 15 H 5.338840 5.838766 4.855329 1.112110 0.000000 16 H 5.426339 5.892029 4.848062 1.111678 1.816483 17 C 2.678751 4.642774 5.386362 3.042397 3.758390 18 H 3.093015 5.069407 5.842348 3.447711 4.354441 19 H 2.398568 4.691919 5.865500 4.050941 4.637661 16 17 18 19 16 H 0.000000 17 C 3.825124 0.000000 18 H 3.963345 1.109974 0.000000 19 H 4.900447 1.106500 1.773889 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 16 0 2.185816 -0.393094 -0.011181 2 8 0 2.107977 -0.381067 1.449148 3 8 0 1.747602 1.112062 -0.636262 4 6 0 -1.903026 1.318256 0.166014 5 6 0 -0.651972 0.749313 -0.132334 6 6 0 -0.546795 -0.641550 -0.296059 7 6 0 -1.696333 -1.441755 -0.150919 8 6 0 -2.930802 -0.868050 0.145086 9 6 0 -3.036406 0.519021 0.301109 10 1 0 -1.987706 2.396648 0.298764 11 1 0 -1.618973 -2.521520 -0.267362 12 1 0 -3.812234 -1.497403 0.256192 13 1 0 -3.999404 0.970718 0.531037 14 6 0 0.515612 1.697027 -0.212230 15 1 0 0.698139 2.173804 0.775777 16 1 0 0.351488 2.483915 -0.980149 17 6 0 0.738758 -1.306533 -0.642356 18 1 0 0.843675 -1.373593 -1.745324 19 1 0 0.773116 -2.345402 -0.262997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1091552 0.7480749 0.6258511 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 343.5089377754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002131 -0.001373 -0.000297 Ang= 0.29 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) = -0.779538301023E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 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 16 -0.000087748 0.000564628 0.000452395 2 8 0.000012477 -0.000068980 -0.000353090 3 8 0.000296883 -0.000098818 -0.000336204 4 6 -0.000017875 0.000089015 -0.000210457 5 6 -0.000049097 0.000811045 -0.000876160 6 6 0.000422684 -0.000044007 0.000140401 7 6 -0.000038466 -0.000255327 0.000138766 8 6 0.000298325 -0.000119937 0.000121906 9 6 0.000213628 0.000179496 -0.000018844 10 1 0.000020615 0.000028742 0.000065068 11 1 0.000009092 -0.000002378 0.000077882 12 1 0.000041017 -0.000042991 -0.000038415 13 1 0.000040512 0.000000017 -0.000025926 14 6 -0.000267927 -0.000522618 0.000645546 15 1 0.000066726 -0.000000477 0.000259479 16 1 -0.000154239 -0.000163791 -0.000207054 17 6 -0.000846718 0.000022707 0.000275831 18 1 0.000119352 -0.000247613 -0.000141125 19 1 -0.000079241 -0.000128714 0.000029999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876160 RMS 0.000286950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931624 RMS 0.000183438 Search for a local minimum. Step number 11 out of a maximum of 111 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 8 9 10 11 DE= -3.81D-05 DEPred=-2.81D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 7.3602D-01 3.7975D-01 Trust test= 1.36D+00 RLast= 1.27D-01 DXMaxT set to 4.38D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00557 0.01496 0.01606 0.01734 Eigenvalues --- 0.02018 0.02102 0.02119 0.02121 0.02140 Eigenvalues --- 0.02559 0.04369 0.05700 0.06146 0.06847 Eigenvalues --- 0.07171 0.10123 0.10839 0.12118 0.12314 Eigenvalues --- 0.14937 0.15989 0.16001 0.16003 0.16012 Eigenvalues --- 0.19642 0.21532 0.22001 0.22744 0.23109 Eigenvalues --- 0.24225 0.24647 0.32033 0.32592 0.32812 Eigenvalues --- 0.33185 0.33564 0.34861 0.34920 0.34998 Eigenvalues --- 0.35022 0.35943 0.38399 0.40609 0.41477 Eigenvalues --- 0.43547 0.44447 0.45843 0.46363 0.59605 Eigenvalues --- 0.92282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.31890311D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97335 0.56360 -0.78286 0.24590 Iteration 1 RMS(Cart)= 0.04780522 RMS(Int)= 0.00167026 Iteration 2 RMS(Cart)= 0.00194999 RMS(Int)= 0.00054441 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00054440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76363 0.00036 0.00020 0.00126 0.00146 2.76509 R2 3.18925 -0.00037 0.00603 0.00207 0.00819 3.19744 R3 3.44673 0.00011 -0.00207 -0.00119 -0.00287 3.44387 R4 2.69893 -0.00045 0.00102 -0.00390 -0.00322 2.69571 R5 2.65763 0.00020 0.00061 -0.00056 -0.00010 2.65753 R6 2.63315 0.00026 0.00042 -0.00084 -0.00032 2.63284 R7 2.05947 0.00000 0.00018 -0.00021 -0.00003 2.05945 R8 2.65395 0.00055 0.00047 -0.00136 -0.00127 2.65268 R9 2.84578 -0.00029 0.00118 -0.00085 -0.00012 2.84566 R10 2.66098 0.00034 0.00151 -0.00142 -0.00001 2.66097 R11 2.81231 0.00093 0.00069 0.00158 0.00259 2.81490 R12 2.63254 0.00041 0.00054 -0.00094 -0.00025 2.63229 R13 2.05749 0.00003 0.00024 -0.00031 -0.00008 2.05742 R14 2.64525 0.00036 0.00034 -0.00013 0.00046 2.64571 R15 2.05742 0.00006 0.00015 -0.00024 -0.00010 2.05732 R16 2.05647 0.00005 0.00010 -0.00019 -0.00009 2.05638 R17 2.10158 -0.00026 0.00004 0.00007 0.00011 2.10170 R18 2.10077 -0.00027 0.00012 -0.00068 -0.00056 2.10021 R19 2.09755 -0.00020 0.00123 -0.00013 0.00110 2.09865 R20 2.09098 0.00014 0.00059 0.00080 0.00139 2.09237 A1 1.92697 -0.00006 -0.00640 -0.00571 -0.01178 1.91518 A2 1.88330 0.00000 0.00082 0.00056 0.00117 1.88447 A3 1.68351 -0.00003 0.00287 -0.00325 -0.00169 1.68181 A4 2.07065 0.00015 -0.00728 -0.01614 -0.02548 2.04518 A5 2.10841 -0.00001 0.00035 -0.00058 -0.00060 2.10781 A6 2.08894 0.00001 -0.00018 0.00020 0.00021 2.08915 A7 2.08582 0.00000 -0.00019 0.00039 0.00039 2.08621 A8 2.08518 0.00005 0.00018 0.00082 0.00142 2.08660 A9 2.03350 0.00031 -0.00144 0.00142 0.00150 2.03501 A10 2.16398 -0.00036 0.00104 -0.00225 -0.00321 2.16078 A11 2.08247 -0.00005 -0.00069 -0.00033 -0.00095 2.08152 A12 2.13453 -0.00016 0.00238 0.00274 0.00396 2.13849 A13 2.06604 0.00021 -0.00172 -0.00248 -0.00312 2.06293 A14 2.10747 -0.00004 0.00039 0.00017 0.00030 2.10777 A15 2.08811 0.00002 0.00011 -0.00036 -0.00012 2.08798 A16 2.08760 0.00002 -0.00050 0.00020 -0.00017 2.08743 A17 2.09279 0.00002 -0.00005 0.00011 0.00015 2.09294 A18 2.09560 0.00000 -0.00005 -0.00004 -0.00014 2.09545 A19 2.09479 -0.00002 0.00011 -0.00007 -0.00001 2.09479 A20 2.09001 0.00003 -0.00017 -0.00019 -0.00033 2.08968 A21 2.09692 -0.00001 -0.00010 0.00028 0.00016 2.09708 A22 2.09625 -0.00002 0.00027 -0.00008 0.00017 2.09642 A23 2.01175 0.00050 -0.00293 -0.00707 -0.01276 1.99899 A24 1.87316 -0.00016 0.00258 0.00804 0.01149 1.88465 A25 1.78460 -0.00020 0.00006 -0.00190 -0.00098 1.78362 A26 1.92828 -0.00010 -0.00092 -0.00253 -0.00298 1.92530 A27 1.94727 -0.00001 0.00030 0.00478 0.00588 1.95315 A28 1.91183 -0.00005 0.00123 -0.00098 0.00008 1.91191 A29 1.96171 0.00001 0.00473 0.00804 0.01191 1.97362 A30 1.87458 0.00006 -0.00252 0.00123 -0.00118 1.87340 A31 1.90384 0.00002 -0.00167 -0.00086 -0.00212 1.90171 A32 1.91758 -0.00009 -0.00069 -0.00452 -0.00498 1.91259 A33 1.94611 0.00008 -0.00062 -0.00318 -0.00356 1.94255 A34 1.85566 -0.00008 0.00046 -0.00105 -0.00071 1.85495 D1 -0.89758 -0.00001 0.00851 0.03509 0.04331 -0.85427 D2 1.05463 -0.00004 0.00904 0.03271 0.04071 1.09534 D3 1.09989 0.00005 0.00998 0.01514 0.02505 1.12494 D4 -3.07215 -0.00002 0.01035 0.01527 0.02538 -3.04677 D5 -1.06782 -0.00007 0.00869 0.01425 0.02287 -1.04495 D6 -0.88826 0.00013 0.01554 0.02249 0.03820 -0.85007 D7 1.22289 0.00006 0.01591 0.02262 0.03852 1.26141 D8 -3.05598 0.00001 0.01426 0.02160 0.03601 -3.01996 D9 -0.74366 -0.00006 -0.03550 -0.07620 -0.11109 -0.85475 D10 1.41254 0.00002 -0.03673 -0.07813 -0.11493 1.29761 D11 -2.85951 -0.00018 -0.03434 -0.07696 -0.11081 -2.97032 D12 0.00043 -0.00004 0.00306 0.00046 0.00352 0.00395 D13 -3.10788 -0.00011 0.01063 0.00090 0.01167 -3.09621 D14 3.13622 0.00005 0.00188 0.00251 0.00436 3.14058 D15 0.02791 -0.00003 0.00946 0.00294 0.01251 0.04042 D16 0.00551 0.00003 -0.00002 -0.00085 -0.00084 0.00467 D17 -3.14041 0.00003 -0.00025 0.00043 0.00019 -3.14022 D18 -3.13029 -0.00006 0.00115 -0.00289 -0.00168 -3.13196 D19 0.00698 -0.00006 0.00092 -0.00160 -0.00065 0.00632 D20 -0.00603 0.00001 -0.00369 -0.00006 -0.00379 -0.00982 D21 3.11718 -0.00001 -0.00569 -0.00427 -0.00996 3.10721 D22 3.09964 0.00011 -0.01191 -0.00045 -0.01245 3.08719 D23 -0.06034 0.00009 -0.01392 -0.00466 -0.01863 -0.07896 D24 -3.04553 0.00004 0.03370 0.06490 0.09850 -2.94703 D25 1.11087 -0.00003 0.03317 0.06141 0.09492 1.20579 D26 -1.02040 0.00011 0.03204 0.06113 0.09287 -0.92753 D27 0.13102 -0.00006 0.04168 0.06529 0.10692 0.23794 D28 -1.99577 -0.00013 0.04115 0.06179 0.10335 -1.89242 D29 2.15614 0.00002 0.04002 0.06152 0.10129 2.25744 D30 0.00580 0.00003 0.00134 0.00006 0.00145 0.00725 D31 -3.13147 -0.00004 0.00289 -0.00191 0.00102 -3.13046 D32 -3.11813 0.00005 0.00325 0.00404 0.00729 -3.11084 D33 0.02778 -0.00001 0.00479 0.00208 0.00685 0.03463 D34 0.51404 -0.00013 -0.01452 -0.03691 -0.05171 0.46233 D35 -1.57224 -0.00015 -0.01395 -0.04061 -0.05455 -1.62679 D36 2.65815 -0.00004 -0.01370 -0.03449 -0.04839 2.60976 D37 -2.64578 -0.00015 -0.01650 -0.04106 -0.05780 -2.70358 D38 1.55113 -0.00017 -0.01593 -0.04476 -0.06065 1.49049 D39 -0.50166 -0.00006 -0.01568 -0.03864 -0.05448 -0.55614 D40 0.00012 -0.00003 0.00170 -0.00045 0.00122 0.00134 D41 -3.14018 -0.00001 0.00063 0.00060 0.00122 -3.13896 D42 3.13739 0.00003 0.00015 0.00151 0.00166 3.13905 D43 -0.00291 0.00005 -0.00092 0.00257 0.00165 -0.00125 D44 -0.00577 0.00001 -0.00236 0.00084 -0.00154 -0.00731 D45 3.14015 0.00001 -0.00213 -0.00045 -0.00256 3.13759 D46 3.13453 -0.00002 -0.00129 -0.00021 -0.00153 3.13300 D47 -0.00273 -0.00001 -0.00106 -0.00150 -0.00256 -0.00529 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.213413 0.001800 NO RMS Displacement 0.047839 0.001200 NO Predicted change in Energy=-3.178572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.198360 -0.085325 0.341790 2 8 0 -2.241367 -0.454701 -1.073390 3 8 0 -1.578852 1.480729 0.504857 4 6 0 2.005382 1.133269 -0.465174 5 6 0 0.728296 0.769212 -0.002348 6 6 0 0.530699 -0.504042 0.554663 7 6 0 1.615401 -1.398911 0.628511 8 6 0 2.876029 -1.030382 0.164498 9 6 0 3.074252 0.243552 -0.381344 10 1 0 2.161254 2.120826 -0.898911 11 1 0 1.466479 -2.391716 1.049831 12 1 0 3.706054 -1.732267 0.224960 13 1 0 4.058577 0.536175 -0.741394 14 6 0 -0.371527 1.779872 -0.193572 15 1 0 -0.616390 1.884319 -1.273412 16 1 0 -0.098955 2.773258 0.223629 17 6 0 -0.782479 -0.942936 1.104016 18 1 0 -0.817877 -0.735503 2.194453 19 1 0 -0.920643 -2.035717 0.991272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463223 0.000000 3 O 1.692013 2.583733 0.000000 4 C 4.450574 4.574544 3.729399 0.000000 5 C 3.068222 3.385853 2.467072 1.406305 0.000000 6 C 2.769188 3.215174 2.896895 2.428075 1.403739 7 C 4.043821 4.320030 4.302426 2.785709 2.426046 8 C 5.164686 5.296368 5.125181 2.415761 2.806980 9 C 5.332122 5.405765 4.895644 1.393237 2.433817 10 H 5.041099 5.103613 4.045823 1.089813 2.164268 11 H 4.387688 4.691292 4.956498 3.874426 3.412252 12 H 6.130919 6.220105 6.191277 3.402921 3.895653 13 H 6.380346 6.386028 5.850293 2.156022 3.419249 14 C 2.665126 3.043633 1.426507 2.478216 1.505859 15 H 2.998500 2.855096 2.061906 2.844470 2.160382 16 H 3.548657 4.085573 1.984897 2.755403 2.179819 17 C 1.822417 2.666050 2.620563 3.813810 2.537308 18 H 2.400172 3.575468 2.888858 4.305429 3.079084 19 H 2.420417 2.916634 3.610434 4.552508 3.402045 6 7 8 9 10 6 C 0.000000 7 C 1.408127 0.000000 8 C 2.435125 1.392948 0.000000 9 C 2.811524 2.417796 1.400052 0.000000 10 H 3.414897 3.875504 3.401744 2.150721 0.000000 11 H 2.164299 1.088737 2.150319 3.402621 4.964207 12 H 3.420544 2.155183 1.088687 2.161166 4.300677 13 H 3.899710 3.404455 2.161750 1.088191 2.477047 14 C 2.567125 3.837755 4.309566 3.777424 2.651176 15 H 3.218997 4.402023 4.770751 4.136272 2.812738 16 H 3.353617 4.528791 4.829255 4.103005 2.606590 17 C 1.489581 2.486733 3.778229 4.299816 4.697225 18 H 2.135683 2.968691 4.225235 4.768852 5.157785 19 H 2.154774 2.639817 4.013598 4.799826 5.508878 11 12 13 14 15 11 H 0.000000 12 H 2.476081 0.000000 13 H 4.301163 2.490771 0.000000 14 C 4.725089 5.397866 4.633866 0.000000 15 H 5.293418 5.831667 4.894472 1.112170 0.000000 16 H 5.459868 5.897275 4.818805 1.111381 1.816338 17 C 2.675764 4.641413 5.387868 3.044059 3.697717 18 H 3.044912 5.033726 5.832338 3.496999 4.350879 19 H 2.414232 4.699536 5.865952 4.032878 4.537405 16 17 18 19 16 H 0.000000 17 C 3.879740 0.000000 18 H 4.088080 1.110557 0.000000 19 H 4.938694 1.107236 1.774475 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 16 0 2.194610 -0.392241 -0.036676 2 8 0 2.164665 -0.324120 1.424655 3 8 0 1.718769 1.095230 -0.687762 4 6 0 -1.908456 1.321803 0.149087 5 6 0 -0.655175 0.741905 -0.116803 6 6 0 -0.553309 -0.650628 -0.261569 7 6 0 -1.709252 -1.443168 -0.125558 8 6 0 -2.945790 -0.859889 0.141020 9 6 0 -3.047900 0.530001 0.274899 10 1 0 -1.990116 2.402580 0.262862 11 1 0 -1.635328 -2.524710 -0.226308 12 1 0 -3.831708 -1.483818 0.246385 13 1 0 -4.012926 0.989395 0.479454 14 6 0 0.522542 1.678545 -0.174239 15 1 0 0.744487 2.082234 0.838034 16 1 0 0.349597 2.519372 -0.880122 17 6 0 0.731878 -1.330267 -0.585970 18 1 0 0.816478 -1.461301 -1.685520 19 1 0 0.771061 -2.346585 -0.148323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1366538 0.7430526 0.6215663 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 343.4964080058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006969 -0.002443 -0.000080 Ang= 0.85 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) = -0.779465972629E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9977 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 16 -0.000151859 0.000682743 0.001030248 2 8 -0.000036324 -0.000125988 -0.000427026 3 8 -0.001001970 -0.000522566 -0.000668845 4 6 -0.000017288 0.000034349 -0.000170117 5 6 0.000421375 0.001216633 -0.001329643 6 6 -0.000161280 -0.000329457 0.000465556 7 6 0.000002685 -0.000422780 0.000264126 8 6 0.000395235 0.000016981 -0.000050310 9 6 0.000312258 -0.000036778 0.000103838 10 1 -0.000008382 -0.000007960 0.000022720 11 1 0.000027259 -0.000029424 0.000099952 12 1 0.000074808 -0.000027507 -0.000015815 13 1 0.000052727 -0.000030231 -0.000042478 14 6 0.000554376 0.000281719 0.000817073 15 1 -0.000053736 0.000199974 0.000138759 16 1 0.000005377 -0.000164980 -0.000231972 17 6 -0.000432617 -0.000487017 0.000257423 18 1 0.000031993 -0.000243256 -0.000252524 19 1 -0.000014637 -0.000004454 -0.000010965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329643 RMS 0.000411158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287252 RMS 0.000244792 Search for a local minimum. Step number 12 out of a maximum of 111 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 10 11 12 DE= 7.23D-06 DEPred=-3.18D-05 R=-2.28D-01 Trust test=-2.28D-01 RLast= 3.57D-01 DXMaxT set to 2.19D-01 ITU= -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00427 0.01494 0.01602 0.01726 Eigenvalues --- 0.02018 0.02100 0.02118 0.02121 0.02141 Eigenvalues --- 0.02492 0.04181 0.05481 0.06052 0.06811 Eigenvalues --- 0.07184 0.10222 0.10969 0.12016 0.12247 Eigenvalues --- 0.14858 0.15987 0.16001 0.16003 0.16013 Eigenvalues --- 0.19412 0.21541 0.21999 0.22764 0.23051 Eigenvalues --- 0.24026 0.24680 0.31748 0.32575 0.32813 Eigenvalues --- 0.33193 0.33662 0.34857 0.34918 0.34998 Eigenvalues --- 0.35005 0.35885 0.38412 0.40086 0.41668 Eigenvalues --- 0.43949 0.45028 0.45830 0.46293 0.60210 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.43246898D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35696 1.33895 -0.68313 -0.36704 0.35427 Iteration 1 RMS(Cart)= 0.01917286 RMS(Int)= 0.00039716 Iteration 2 RMS(Cart)= 0.00040442 RMS(Int)= 0.00021629 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76509 0.00045 -0.00095 0.00051 -0.00044 2.76465 R2 3.19744 -0.00030 -0.00312 -0.00079 -0.00394 3.19350 R3 3.44387 0.00031 0.00049 -0.00015 0.00013 3.44400 R4 2.69571 0.00074 0.00102 0.00011 0.00132 2.69702 R5 2.65753 0.00025 0.00019 -0.00013 0.00011 2.65764 R6 2.63284 0.00046 0.00007 0.00075 0.00079 2.63363 R7 2.05945 -0.00002 0.00005 -0.00005 0.00000 2.05945 R8 2.65268 0.00129 0.00159 0.00045 0.00219 2.65487 R9 2.84566 0.00025 -0.00049 0.00014 -0.00011 2.84555 R10 2.66097 0.00057 -0.00028 0.00071 0.00045 2.66143 R11 2.81490 0.00077 0.00004 0.00013 -0.00001 2.81489 R12 2.63229 0.00052 0.00017 0.00072 0.00084 2.63313 R13 2.05742 0.00006 -0.00008 0.00019 0.00011 2.05752 R14 2.64571 0.00021 -0.00012 -0.00001 -0.00021 2.64551 R15 2.05732 0.00007 0.00005 0.00015 0.00020 2.05752 R16 2.05638 0.00005 0.00004 0.00010 0.00013 2.05652 R17 2.10170 -0.00010 -0.00132 0.00093 -0.00039 2.10130 R18 2.10021 -0.00023 -0.00006 -0.00033 -0.00039 2.09982 R19 2.09865 -0.00029 -0.00025 -0.00064 -0.00089 2.09776 R20 2.09237 0.00001 0.00008 0.00002 0.00010 2.09247 A1 1.91518 -0.00012 0.00146 -0.00008 0.00126 1.91645 A2 1.88447 -0.00013 -0.00014 -0.00033 -0.00041 1.88406 A3 1.68181 0.00010 0.00477 0.00140 0.00660 1.68841 A4 2.04518 0.00041 0.01537 -0.00075 0.01550 2.06067 A5 2.10781 0.00008 0.00013 0.00035 0.00062 2.10843 A6 2.08915 -0.00005 0.00027 -0.00044 -0.00023 2.08892 A7 2.08621 -0.00003 -0.00040 0.00008 -0.00038 2.08583 A8 2.08660 -0.00012 -0.00053 -0.00026 -0.00095 2.08565 A9 2.03501 0.00063 -0.00035 0.00097 0.00009 2.03510 A10 2.16078 -0.00050 0.00102 -0.00068 0.00122 2.16200 A11 2.08152 -0.00012 0.00018 0.00006 0.00023 2.08175 A12 2.13849 0.00014 -0.00189 0.00102 -0.00050 2.13799 A13 2.06293 -0.00002 0.00176 -0.00110 0.00031 2.06323 A14 2.10777 -0.00003 -0.00012 0.00008 0.00004 2.10781 A15 2.08798 0.00003 0.00005 0.00008 0.00009 2.08807 A16 2.08743 0.00000 0.00007 -0.00016 -0.00013 2.08730 A17 2.09294 0.00007 0.00019 -0.00026 -0.00011 2.09284 A18 2.09545 0.00000 -0.00030 0.00035 0.00006 2.09552 A19 2.09479 -0.00007 0.00011 -0.00009 0.00004 2.09483 A20 2.08968 0.00012 0.00014 0.00006 0.00019 2.08987 A21 2.09708 -0.00003 -0.00035 0.00026 -0.00009 2.09699 A22 2.09642 -0.00010 0.00021 -0.00031 -0.00009 2.09632 A23 1.99899 0.00022 0.00989 -0.00064 0.01040 2.00938 A24 1.88465 -0.00025 -0.00870 0.00176 -0.00732 1.87733 A25 1.78362 0.00011 0.00146 -0.00082 0.00030 1.78392 A26 1.92530 0.00003 0.00059 0.00088 0.00128 1.92658 A27 1.95315 0.00001 -0.00365 -0.00011 -0.00409 1.94906 A28 1.91191 -0.00013 -0.00001 -0.00118 -0.00111 1.91080 A29 1.97362 0.00006 -0.00355 0.00234 -0.00108 1.97254 A30 1.87340 -0.00003 0.00104 0.00056 0.00164 1.87504 A31 1.90171 0.00004 -0.00058 -0.00036 -0.00106 1.90066 A32 1.91259 -0.00010 0.00206 -0.00074 0.00126 1.91385 A33 1.94255 0.00007 0.00145 -0.00133 0.00010 1.94265 A34 1.85495 -0.00006 -0.00023 -0.00058 -0.00079 1.85416 D1 -0.85427 -0.00012 -0.03513 -0.00067 -0.03572 -0.88999 D2 1.09534 -0.00025 -0.03281 -0.00044 -0.03297 1.06236 D3 1.12494 0.00014 -0.00812 0.00900 0.00089 1.12583 D4 -3.04677 0.00003 -0.00707 0.00991 0.00292 -3.04385 D5 -1.04495 -0.00003 -0.00708 0.00934 0.00231 -1.04265 D6 -0.85007 0.00027 -0.01160 0.00861 -0.00303 -0.85309 D7 1.26141 0.00016 -0.01054 0.00952 -0.00100 1.26041 D8 -3.01996 0.00010 -0.01056 0.00895 -0.00161 -3.02157 D9 -0.85475 0.00021 0.06843 -0.00714 0.06097 -0.79378 D10 1.29761 0.00021 0.06930 -0.00511 0.06419 1.36180 D11 -2.97032 0.00001 0.06656 -0.00612 0.06022 -2.91010 D12 0.00395 -0.00004 -0.00244 -0.00112 -0.00357 0.00038 D13 -3.09621 -0.00012 -0.01238 -0.00206 -0.01447 -3.11068 D14 3.14058 0.00002 0.00044 -0.00252 -0.00207 3.13851 D15 0.04042 -0.00007 -0.00950 -0.00345 -0.01298 0.02744 D16 0.00467 0.00002 0.00169 -0.00093 0.00074 0.00542 D17 -3.14022 0.00001 0.00192 -0.00117 0.00075 -3.13948 D18 -3.13196 -0.00003 -0.00119 0.00046 -0.00075 -3.13271 D19 0.00632 -0.00005 -0.00096 0.00023 -0.00074 0.00558 D20 -0.00982 0.00002 0.00095 0.00274 0.00371 -0.00611 D21 3.10721 -0.00003 0.00425 0.00166 0.00592 3.11314 D22 3.08719 0.00014 0.01154 0.00379 0.01542 3.10261 D23 -0.07896 0.00009 0.01484 0.00271 0.01763 -0.06133 D24 -2.94703 -0.00018 -0.05135 0.00779 -0.04349 -2.99052 D25 1.20579 -0.00003 -0.04750 0.00527 -0.04238 1.16342 D26 -0.92753 0.00012 -0.04540 0.00623 -0.03904 -0.96657 D27 0.23794 -0.00028 -0.06167 0.00679 -0.05486 0.18308 D28 -1.89242 -0.00013 -0.05782 0.00427 -0.05375 -1.94617 D29 2.25744 0.00002 -0.05572 0.00523 -0.05042 2.20702 D30 0.00725 0.00000 0.00128 -0.00235 -0.00110 0.00615 D31 -3.13046 -0.00006 0.00112 -0.00256 -0.00146 -3.13191 D32 -3.11084 0.00005 -0.00186 -0.00135 -0.00321 -3.11405 D33 0.03463 -0.00001 -0.00202 -0.00156 -0.00356 0.03107 D34 0.46233 -0.00016 0.02014 -0.01052 0.00977 0.47209 D35 -1.62679 -0.00009 0.01973 -0.01224 0.00752 -1.61927 D36 2.60976 -0.00001 0.01784 -0.01026 0.00766 2.61742 D37 -2.70358 -0.00022 0.02340 -0.01157 0.01196 -2.69162 D38 1.49049 -0.00015 0.02299 -0.01329 0.00972 1.50020 D39 -0.55614 -0.00006 0.02111 -0.01131 0.00985 -0.54629 D40 0.00134 -0.00002 -0.00204 0.00031 -0.00172 -0.00038 D41 -3.13896 -0.00002 -0.00160 0.00072 -0.00087 -3.13984 D42 3.13905 0.00004 -0.00188 0.00052 -0.00137 3.13768 D43 -0.00125 0.00004 -0.00145 0.00093 -0.00052 -0.00177 D44 -0.00731 0.00000 0.00056 0.00134 0.00190 -0.00540 D45 3.13759 0.00002 0.00033 0.00157 0.00190 3.13949 D46 3.13300 0.00000 0.00012 0.00093 0.00105 3.13405 D47 -0.00529 0.00002 -0.00011 0.00116 0.00105 -0.00424 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.097536 0.001800 NO RMS Displacement 0.019203 0.001200 NO Predicted change in Energy=-4.150345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.198535 -0.097408 0.327822 2 8 0 -2.234401 -0.486504 -1.082022 3 8 0 -1.597372 1.475324 0.472623 4 6 0 2.002706 1.129211 -0.475911 5 6 0 0.726932 0.769500 -0.005945 6 6 0 0.530325 -0.502680 0.556762 7 6 0 1.615333 -1.397392 0.632549 8 6 0 2.875391 -1.031083 0.163919 9 6 0 3.071894 0.239391 -0.390263 10 1 0 2.157980 2.114221 -0.915613 11 1 0 1.467447 -2.388119 1.059238 12 1 0 3.705803 -1.732470 0.226676 13 1 0 4.055112 0.529593 -0.755475 14 6 0 -0.368484 1.787484 -0.182588 15 1 0 -0.591415 1.933191 -1.262185 16 1 0 -0.099357 2.763535 0.275243 17 6 0 -0.782910 -0.940067 1.107168 18 1 0 -0.823414 -0.721465 2.194762 19 1 0 -0.917061 -2.034548 1.006177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462990 0.000000 3 O 1.689926 2.582924 0.000000 4 C 4.449832 4.575039 3.738994 0.000000 5 C 3.069411 3.391899 2.475804 1.406364 0.000000 6 C 2.768272 3.213966 2.906316 2.428454 1.404897 7 C 4.040842 4.311603 4.312719 2.786120 2.427417 8 C 5.161718 5.287618 5.136437 2.416161 2.808350 9 C 5.329775 5.400206 4.906542 1.393657 2.434658 10 H 5.041493 5.107296 4.054387 1.089813 2.164178 11 H 4.384262 4.680258 4.966229 3.874893 3.413728 12 H 6.127386 6.208957 6.202750 3.403438 3.897132 13 H 6.377676 6.379424 5.861161 2.156401 3.419960 14 C 2.676269 3.075979 1.427203 2.478287 1.505799 15 H 3.038797 2.930322 2.056976 2.827379 2.161100 16 H 3.548845 4.118656 1.985571 2.766571 2.176694 17 C 1.822484 2.665539 2.626806 3.814146 2.537964 18 H 2.401223 3.575389 2.896664 4.306328 3.077282 19 H 2.419680 2.914172 3.614790 4.553130 3.404378 6 7 8 9 10 6 C 0.000000 7 C 1.408367 0.000000 8 C 2.435749 1.393393 0.000000 9 C 2.811957 2.418010 1.399941 0.000000 10 H 3.415453 3.875912 3.401912 2.150865 0.000000 11 H 2.164616 1.088795 2.150685 3.402809 4.964669 12 H 3.421258 2.155708 1.088791 2.161178 4.300885 13 H 3.900215 3.404762 2.161652 1.088262 2.477055 14 C 2.568919 3.839715 4.311277 3.778349 2.650869 15 H 3.240421 4.421825 4.779062 4.129048 2.777058 16 H 3.338250 4.514548 4.822929 4.107437 2.633499 17 C 1.489577 2.487163 3.779043 4.300341 4.697781 18 H 2.136240 2.974034 4.230999 4.772738 5.157932 19 H 2.154882 2.637912 4.012359 4.799229 5.510121 11 12 13 14 15 11 H 0.000000 12 H 2.476544 0.000000 13 H 4.301423 2.490696 0.000000 14 C 4.727413 5.399758 4.634511 0.000000 15 H 5.319928 5.841221 4.880271 1.111962 0.000000 16 H 5.441421 5.890302 4.828301 1.111177 1.815290 17 C 2.676427 4.642382 5.388487 3.045447 3.729090 18 H 3.052081 5.040764 5.836871 3.486198 4.364803 19 H 2.411163 4.697844 5.865214 4.040052 4.581971 16 17 18 19 16 H 0.000000 17 C 3.856943 0.000000 18 H 4.044012 1.110085 0.000000 19 H 4.921839 1.107287 1.773610 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 16 0 2.193398 -0.392387 -0.032099 2 8 0 2.157802 -0.346451 1.429737 3 8 0 1.731614 1.105621 -0.663430 4 6 0 -1.909336 1.319852 0.159775 5 6 0 -0.656241 0.744929 -0.117852 6 6 0 -0.552712 -0.647773 -0.270822 7 6 0 -1.707055 -1.443183 -0.135504 8 6 0 -2.943901 -0.863518 0.139710 9 6 0 -3.047239 0.525018 0.285050 10 1 0 -1.992640 2.399592 0.281891 11 1 0 -1.631949 -2.523962 -0.243897 12 1 0 -3.828656 -1.489520 0.243625 13 1 0 -4.011963 0.981355 0.498076 14 6 0 0.516151 1.686914 -0.192624 15 1 0 0.721119 2.130257 0.806322 16 1 0 0.343134 2.499675 -0.930322 17 6 0 0.733315 -1.323277 -0.600472 18 1 0 0.821778 -1.441319 -1.700712 19 1 0 0.771590 -2.345018 -0.175425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1275027 0.7430124 0.6212360 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 343.3431292040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002530 0.000463 -0.000158 Ang= -0.30 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) = -0.779856028810E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9977 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 16 0.000027930 0.001161488 0.000182825 2 8 -0.000006257 -0.000339006 -0.000273128 3 8 -0.000031795 -0.000764825 0.000101112 4 6 -0.000045553 -0.000090988 -0.000053848 5 6 -0.000021070 0.000261410 -0.000207214 6 6 0.000107249 0.000176147 0.000019921 7 6 -0.000027149 -0.000045335 0.000050662 8 6 0.000051327 -0.000017026 -0.000020888 9 6 0.000006288 0.000052085 0.000051985 10 1 -0.000001038 -0.000004901 0.000006214 11 1 0.000021571 0.000023039 0.000067365 12 1 0.000008899 0.000004874 0.000003426 13 1 0.000001734 -0.000012789 -0.000032037 14 6 0.000073503 -0.000188580 0.000144784 15 1 0.000014101 0.000078623 0.000018225 16 1 -0.000064819 0.000032728 -0.000062484 17 6 -0.000119352 -0.000167732 0.000154665 18 1 0.000003589 -0.000144879 -0.000130228 19 1 0.000000841 -0.000014335 -0.000021358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161488 RMS 0.000211126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645168 RMS 0.000100151 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -3.90D-05 DEPred=-4.15D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 3.6801D-01 5.1606D-01 Trust test= 9.40D-01 RLast= 1.72D-01 DXMaxT set to 3.68D-01 ITU= 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00472 0.01486 0.01614 0.01804 Eigenvalues --- 0.02002 0.02107 0.02120 0.02121 0.02130 Eigenvalues --- 0.02526 0.04399 0.05843 0.06633 0.07012 Eigenvalues --- 0.07256 0.10175 0.10961 0.12041 0.12331 Eigenvalues --- 0.15307 0.15999 0.16003 0.16009 0.16013 Eigenvalues --- 0.19713 0.21511 0.22001 0.22633 0.22772 Eigenvalues --- 0.23989 0.24652 0.32228 0.32584 0.32844 Eigenvalues --- 0.33193 0.33381 0.34846 0.34912 0.34993 Eigenvalues --- 0.34999 0.36053 0.37277 0.40475 0.41644 Eigenvalues --- 0.43805 0.45827 0.46138 0.46467 0.55766 Eigenvalues --- 0.91700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.45576784D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49081 0.03507 -0.63209 0.01313 0.09307 Iteration 1 RMS(Cart)= 0.01624817 RMS(Int)= 0.00015167 Iteration 2 RMS(Cart)= 0.00018811 RMS(Int)= 0.00002562 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76465 0.00035 0.00048 0.00040 0.00088 2.76553 R2 3.19350 -0.00065 0.00032 -0.00094 -0.00061 3.19289 R3 3.44400 0.00013 -0.00065 0.00013 -0.00057 3.44342 R4 2.69702 -0.00002 -0.00133 0.00029 -0.00100 2.69603 R5 2.65764 -0.00004 -0.00004 -0.00035 -0.00038 2.65726 R6 2.63363 0.00001 0.00023 -0.00021 0.00003 2.63366 R7 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05939 R8 2.65487 0.00005 0.00040 -0.00001 0.00040 2.65527 R9 2.84555 -0.00019 -0.00058 -0.00039 -0.00092 2.84462 R10 2.66143 0.00005 0.00009 -0.00008 0.00001 2.66144 R11 2.81489 0.00021 0.00156 0.00010 0.00163 2.81652 R12 2.63313 0.00006 0.00034 -0.00015 0.00019 2.63332 R13 2.05752 0.00000 0.00000 -0.00003 -0.00002 2.05750 R14 2.64551 0.00003 0.00026 -0.00036 -0.00011 2.64540 R15 2.05752 0.00000 0.00004 -0.00005 0.00000 2.05751 R16 2.05652 0.00001 0.00003 -0.00002 0.00001 2.05652 R17 2.10130 -0.00001 -0.00016 0.00018 0.00003 2.10133 R18 2.09982 -0.00001 -0.00045 0.00019 -0.00026 2.09956 R19 2.09776 -0.00016 -0.00021 -0.00020 -0.00040 2.09735 R20 2.09247 0.00002 0.00059 0.00014 0.00072 2.09319 A1 1.91645 0.00018 -0.00309 0.00100 -0.00210 1.91434 A2 1.88406 -0.00016 0.00005 -0.00114 -0.00110 1.88296 A3 1.68841 -0.00005 0.00086 0.00131 0.00215 1.69056 A4 2.06067 0.00017 -0.00353 0.00008 -0.00339 2.05729 A5 2.10843 0.00002 -0.00013 0.00021 0.00009 2.10852 A6 2.08892 -0.00001 0.00005 -0.00008 -0.00004 2.08888 A7 2.08583 -0.00001 0.00008 -0.00013 -0.00005 2.08578 A8 2.08565 0.00000 0.00031 -0.00005 0.00024 2.08589 A9 2.03510 0.00012 0.00124 0.00014 0.00135 2.03645 A10 2.16200 -0.00012 -0.00147 -0.00011 -0.00151 2.16049 A11 2.08175 0.00000 -0.00024 -0.00020 -0.00043 2.08132 A12 2.13799 0.00000 0.00095 0.00155 0.00247 2.14046 A13 2.06323 -0.00001 -0.00073 -0.00132 -0.00204 2.06119 A14 2.10781 -0.00002 0.00005 0.00018 0.00022 2.10803 A15 2.08807 0.00002 -0.00002 0.00003 0.00001 2.08808 A16 2.08730 0.00001 -0.00002 -0.00021 -0.00023 2.08707 A17 2.09284 -0.00001 0.00003 -0.00006 -0.00003 2.09281 A18 2.09552 0.00001 0.00000 0.00001 0.00001 2.09553 A19 2.09483 0.00000 -0.00003 0.00005 0.00002 2.09484 A20 2.08987 0.00001 -0.00002 -0.00006 -0.00008 2.08979 A21 2.09699 0.00000 0.00006 -0.00001 0.00004 2.09703 A22 2.09632 -0.00001 -0.00004 0.00008 0.00004 2.09636 A23 2.00938 0.00006 -0.00096 -0.00130 -0.00214 2.00724 A24 1.87733 -0.00007 0.00177 0.00050 0.00222 1.87955 A25 1.78392 0.00000 -0.00024 0.00025 -0.00002 1.78390 A26 1.92658 0.00005 -0.00072 0.00074 0.00001 1.92659 A27 1.94906 0.00003 0.00109 0.00030 0.00134 1.95040 A28 1.91080 -0.00007 -0.00090 -0.00053 -0.00142 1.90938 A29 1.97254 -0.00006 0.00389 0.00158 0.00539 1.97793 A30 1.87504 0.00002 0.00078 -0.00034 0.00046 1.87550 A31 1.90066 0.00004 -0.00107 -0.00056 -0.00160 1.89906 A32 1.91385 -0.00002 -0.00157 0.00034 -0.00124 1.91261 A33 1.94265 0.00006 -0.00131 -0.00095 -0.00223 1.94042 A34 1.85416 -0.00004 -0.00093 -0.00015 -0.00109 1.85307 D1 -0.88999 0.00020 0.00411 0.00033 0.00442 -0.88557 D2 1.06236 0.00005 0.00367 -0.00008 0.00357 1.06594 D3 1.12583 0.00018 0.00956 0.00975 0.01931 1.14514 D4 -3.04385 0.00013 0.01052 0.01092 0.02144 -3.02241 D5 -1.04265 0.00011 0.00931 0.01029 0.01960 -1.02305 D6 -0.85309 0.00004 0.01255 0.00844 0.02101 -0.83208 D7 1.26041 0.00000 0.01351 0.00962 0.02315 1.28356 D8 -3.02157 -0.00002 0.01230 0.00898 0.02131 -3.00026 D9 -0.79378 -0.00008 -0.01792 -0.00645 -0.02443 -0.81821 D10 1.36180 -0.00003 -0.01815 -0.00600 -0.02418 1.33761 D11 -2.91010 -0.00014 -0.01858 -0.00628 -0.02492 -2.93502 D12 0.00038 -0.00002 -0.00076 -0.00150 -0.00226 -0.00188 D13 -3.11068 -0.00003 -0.00408 -0.00092 -0.00501 -3.11569 D14 3.13851 0.00000 0.00070 -0.00124 -0.00054 3.13797 D15 0.02744 -0.00002 -0.00262 -0.00065 -0.00328 0.02416 D16 0.00542 0.00000 -0.00007 0.00009 0.00002 0.00544 D17 -3.13948 -0.00001 0.00041 -0.00008 0.00033 -3.13915 D18 -3.13271 -0.00001 -0.00153 -0.00017 -0.00170 -3.13441 D19 0.00558 -0.00002 -0.00105 -0.00034 -0.00139 0.00419 D20 -0.00611 0.00003 0.00094 0.00220 0.00313 -0.00297 D21 3.11314 0.00000 -0.00044 0.00356 0.00311 3.11625 D22 3.10261 0.00005 0.00457 0.00157 0.00614 3.10875 D23 -0.06133 0.00003 0.00319 0.00293 0.00612 -0.05521 D24 -2.99052 -0.00007 0.01945 0.00507 0.02451 -2.96601 D25 1.16342 -0.00006 0.01838 0.00478 0.02313 1.18655 D26 -0.96657 -0.00002 0.01928 0.00473 0.02401 -0.94256 D27 0.18308 -0.00009 0.01594 0.00569 0.02160 0.20468 D28 -1.94617 -0.00008 0.01486 0.00539 0.02022 -1.92596 D29 2.20702 -0.00004 0.01576 0.00534 0.02110 2.22812 D30 0.00615 -0.00002 -0.00030 -0.00153 -0.00183 0.00432 D31 -3.13191 -0.00005 -0.00100 -0.00167 -0.00267 -3.13458 D32 -3.11405 0.00000 0.00099 -0.00287 -0.00187 -3.11592 D33 0.03107 -0.00003 0.00029 -0.00301 -0.00270 0.02837 D34 0.47209 -0.00006 -0.01699 -0.01011 -0.02709 0.44501 D35 -1.61927 -0.00004 -0.01942 -0.01095 -0.03035 -1.64962 D36 2.61742 -0.00001 -0.01650 -0.01039 -0.02690 2.59052 D37 -2.69162 -0.00008 -0.01834 -0.00875 -0.02709 -2.71871 D38 1.50020 -0.00006 -0.02078 -0.00959 -0.03035 1.46985 D39 -0.54629 -0.00003 -0.01786 -0.00903 -0.02690 -0.57320 D40 -0.00038 0.00000 -0.00054 0.00013 -0.00040 -0.00079 D41 -3.13984 0.00000 0.00011 -0.00024 -0.00013 -3.13997 D42 3.13768 0.00003 0.00016 0.00026 0.00043 3.13811 D43 -0.00177 0.00002 0.00080 -0.00010 0.00070 -0.00107 D44 -0.00540 0.00001 0.00072 0.00060 0.00131 -0.00409 D45 3.13949 0.00001 0.00024 0.00077 0.00101 3.14049 D46 3.13405 0.00001 0.00008 0.00097 0.00104 3.13510 D47 -0.00424 0.00002 -0.00040 0.00113 0.00074 -0.00350 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.064850 0.001800 NO RMS Displacement 0.016240 0.001200 NO Predicted change in Energy=-7.603477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.202866 -0.084045 0.347507 2 8 0 -2.263609 -0.463054 -1.064714 3 8 0 -1.586005 1.482433 0.490324 4 6 0 2.004589 1.128684 -0.478308 5 6 0 0.728075 0.768177 -0.011574 6 6 0 0.531093 -0.503403 0.552882 7 6 0 1.618086 -1.394986 0.636791 8 6 0 2.879516 -1.027265 0.172676 9 6 0 3.075372 0.241472 -0.385559 10 1 0 2.159733 2.112931 -0.919688 11 1 0 1.471032 -2.384295 1.067010 12 1 0 3.711354 -1.726346 0.241918 13 1 0 4.059338 0.532476 -0.748115 14 6 0 -0.368291 1.784279 -0.188988 15 1 0 -0.606064 1.913234 -1.267563 16 1 0 -0.092818 2.767782 0.248327 17 6 0 -0.783627 -0.946153 1.097755 18 1 0 -0.817158 -0.754269 2.190399 19 1 0 -0.921775 -2.037941 0.971860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463457 0.000000 3 O 1.689605 2.581126 0.000000 4 C 4.455935 4.592931 3.735740 0.000000 5 C 3.073376 3.402236 2.473263 1.406162 0.000000 6 C 2.773549 3.229335 2.903371 2.428632 1.405108 7 C 4.049929 4.339490 4.308966 2.785990 2.427297 8 C 5.172121 5.319887 5.132286 2.416069 2.808248 9 C 5.338833 5.427921 4.902610 1.393672 2.434560 10 H 5.046262 5.120809 4.051693 1.089783 2.163949 11 H 4.393901 4.709879 4.962825 3.874753 3.413709 12 H 6.138917 6.245268 6.198385 3.403376 3.897031 13 H 6.387151 6.408665 5.857137 2.156445 3.419848 14 C 2.672850 3.067513 1.426676 2.478724 1.505310 15 H 3.024458 2.904367 2.058164 2.837949 2.160692 16 H 3.548951 4.107885 1.985017 2.759304 2.177116 17 C 1.822181 2.664583 2.628843 3.816159 2.540627 18 H 2.401174 3.573903 2.912768 4.316221 3.090999 19 H 2.418413 2.903174 3.614707 4.549077 3.400506 6 7 8 9 10 6 C 0.000000 7 C 1.408373 0.000000 8 C 2.435997 1.393495 0.000000 9 C 2.812271 2.418032 1.399885 0.000000 10 H 3.415572 3.875756 3.401789 2.150824 0.000000 11 H 2.164618 1.088782 2.150626 3.402722 4.964506 12 H 3.421454 2.155805 1.088790 2.161136 4.300802 13 H 3.900533 3.404819 2.161626 1.088265 2.477049 14 C 2.567636 3.838663 4.310897 3.778585 2.651950 15 H 3.232225 4.417887 4.782268 4.138319 2.794733 16 H 3.344050 4.517381 4.821086 4.101399 2.620511 17 C 1.490437 2.486396 3.779017 4.301459 4.700153 18 H 2.135925 2.958823 4.220324 4.772719 5.172558 19 H 2.154338 2.641317 4.013723 4.797446 5.504850 11 12 13 14 15 11 H 0.000000 12 H 2.476432 0.000000 13 H 4.301344 2.490690 0.000000 14 C 4.726273 5.399414 4.635034 0.000000 15 H 5.313503 5.845098 4.893087 1.111975 0.000000 16 H 5.446078 5.888034 4.819740 1.111039 1.814276 17 C 2.674451 4.641768 5.389610 3.046880 3.715152 18 H 3.025691 5.024832 5.837020 3.508161 4.372371 19 H 2.419616 4.700615 5.863177 4.032775 4.552633 16 17 18 19 16 H 0.000000 17 C 3.871958 0.000000 18 H 4.086704 1.109871 0.000000 19 H 4.930075 1.107670 1.773019 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 16 0 2.197171 -0.390674 -0.042615 2 8 0 2.184691 -0.330056 1.419533 3 8 0 1.721689 1.100902 -0.678131 4 6 0 -1.912241 1.320203 0.159848 5 6 0 -0.658655 0.743072 -0.109843 6 6 0 -0.555737 -0.650346 -0.258583 7 6 0 -1.712555 -1.443393 -0.130667 8 6 0 -2.950425 -0.861300 0.135179 9 6 0 -3.052287 0.527458 0.278896 10 1 0 -1.994693 2.400300 0.279099 11 1 0 -1.638916 -2.524346 -0.238201 12 1 0 -3.836998 -1.485663 0.233274 13 1 0 -4.017532 0.985634 0.485529 14 6 0 0.515537 1.681980 -0.185231 15 1 0 0.732595 2.112013 0.816989 16 1 0 0.338305 2.505517 -0.909652 17 6 0 0.731057 -1.332013 -0.576221 18 1 0 0.812190 -1.481192 -1.673024 19 1 0 0.771115 -2.342217 -0.123656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1370352 0.7404159 0.6189844 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 343.2652060152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002248 -0.001065 -0.000184 Ang= 0.29 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) = -0.779977719392E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9977 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 16 0.000057065 0.000902631 0.000025258 2 8 -0.000000890 -0.000288777 -0.000092549 3 8 -0.000256022 -0.000636346 0.000241561 4 6 0.000023419 -0.000006191 0.000023218 5 6 -0.000035216 -0.000139371 0.000199704 6 6 -0.000231550 0.000171068 -0.000018561 7 6 0.000024257 -0.000026328 0.000048995 8 6 -0.000011614 -0.000028887 -0.000044009 9 6 0.000020587 -0.000014479 -0.000000395 10 1 -0.000005664 0.000007620 -0.000031542 11 1 0.000014568 0.000000637 0.000035020 12 1 0.000003555 0.000004892 0.000014928 13 1 -0.000000353 -0.000008563 -0.000028078 14 6 0.000158935 0.000145268 -0.000266241 15 1 -0.000027533 0.000073476 -0.000060258 16 1 -0.000011689 0.000070016 0.000026019 17 6 0.000298814 -0.000213465 0.000043977 18 1 -0.000052472 -0.000040713 -0.000045892 19 1 0.000031802 0.000027512 -0.000071154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902631 RMS 0.000181518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449520 RMS 0.000080027 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.22D-05 DEPred=-7.60D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 6.1892D-01 3.3590D-01 Trust test= 1.60D+00 RLast= 1.12D-01 DXMaxT set to 3.68D-01 ITU= 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00394 0.01423 0.01610 0.01784 Eigenvalues --- 0.01988 0.02092 0.02119 0.02122 0.02133 Eigenvalues --- 0.02586 0.04465 0.05860 0.06746 0.06804 Eigenvalues --- 0.07134 0.10248 0.10993 0.12029 0.12271 Eigenvalues --- 0.14811 0.15999 0.16002 0.16006 0.16019 Eigenvalues --- 0.19622 0.21684 0.22001 0.22603 0.22814 Eigenvalues --- 0.24396 0.24638 0.32385 0.32593 0.32642 Eigenvalues --- 0.33037 0.33210 0.34677 0.34878 0.34945 Eigenvalues --- 0.34999 0.35081 0.37845 0.41607 0.42151 Eigenvalues --- 0.44835 0.45855 0.46148 0.46413 0.58505 Eigenvalues --- 0.91234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.55424826D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14564 -1.49182 -0.00514 0.44983 -0.09851 Iteration 1 RMS(Cart)= 0.01324802 RMS(Int)= 0.00010222 Iteration 2 RMS(Cart)= 0.00012597 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76553 0.00016 0.00067 0.00010 0.00077 2.76630 R2 3.19289 -0.00045 -0.00158 -0.00055 -0.00212 3.19077 R3 3.44342 0.00013 0.00001 0.00032 0.00031 3.44373 R4 2.69603 0.00024 -0.00048 0.00043 -0.00003 2.69600 R5 2.65726 0.00005 -0.00047 0.00053 0.00007 2.65733 R6 2.63366 0.00003 -0.00018 0.00045 0.00028 2.63393 R7 2.05939 0.00002 -0.00006 0.00016 0.00010 2.05949 R8 2.65527 -0.00007 0.00015 0.00001 0.00016 2.65543 R9 2.84462 0.00009 -0.00089 0.00059 -0.00028 2.84434 R10 2.66144 0.00006 -0.00023 0.00062 0.00040 2.66184 R11 2.81652 -0.00020 0.00090 -0.00037 0.00051 2.81702 R12 2.63332 -0.00001 -0.00006 0.00033 0.00027 2.63359 R13 2.05750 0.00001 -0.00006 0.00013 0.00007 2.05757 R14 2.64540 0.00000 -0.00029 0.00035 0.00006 2.64546 R15 2.05751 0.00000 -0.00005 0.00009 0.00004 2.05756 R16 2.05652 0.00001 -0.00002 0.00009 0.00007 2.05659 R17 2.10133 0.00007 0.00006 0.00009 0.00014 2.10147 R18 2.09956 0.00007 -0.00002 0.00004 0.00002 2.09958 R19 2.09735 -0.00005 -0.00045 0.00009 -0.00035 2.09700 R20 2.09319 -0.00002 0.00041 0.00012 0.00053 2.09373 A1 1.91434 0.00017 0.00024 0.00046 0.00071 1.91505 A2 1.88296 -0.00019 -0.00139 -0.00101 -0.00239 1.88057 A3 1.69056 0.00004 0.00150 0.00128 0.00275 1.69332 A4 2.05729 0.00007 -0.00085 -0.00027 -0.00108 2.05621 A5 2.10852 0.00002 0.00011 0.00013 0.00024 2.10876 A6 2.08888 -0.00001 -0.00002 -0.00008 -0.00011 2.08878 A7 2.08578 -0.00001 -0.00009 -0.00005 -0.00014 2.08565 A8 2.08589 -0.00003 0.00010 0.00000 0.00009 2.08598 A9 2.03645 -0.00001 0.00094 -0.00020 0.00074 2.03718 A10 2.16049 0.00003 -0.00099 0.00019 -0.00079 2.15970 A11 2.08132 0.00002 -0.00028 -0.00012 -0.00039 2.08093 A12 2.14046 0.00007 0.00189 0.00086 0.00272 2.14319 A13 2.06119 -0.00009 -0.00159 -0.00075 -0.00232 2.05887 A14 2.10803 0.00000 0.00017 0.00018 0.00034 2.10837 A15 2.08808 0.00001 0.00001 -0.00001 0.00001 2.08809 A16 2.08707 -0.00001 -0.00018 -0.00017 -0.00035 2.08672 A17 2.09281 -0.00001 -0.00003 -0.00007 -0.00010 2.09271 A18 2.09553 0.00000 0.00000 -0.00001 0.00000 2.09552 A19 2.09484 0.00001 0.00003 0.00008 0.00011 2.09495 A20 2.08979 -0.00001 -0.00006 -0.00011 -0.00018 2.08961 A21 2.09703 0.00000 0.00001 0.00003 0.00004 2.09707 A22 2.09636 0.00000 0.00005 0.00008 0.00014 2.09650 A23 2.00724 -0.00016 -0.00153 -0.00122 -0.00270 2.00454 A24 1.87955 0.00001 0.00107 0.00064 0.00169 1.88124 A25 1.78390 0.00006 0.00020 -0.00046 -0.00027 1.78363 A26 1.92659 0.00010 0.00051 0.00076 0.00126 1.92786 A27 1.95040 0.00004 0.00086 0.00013 0.00098 1.95138 A28 1.90938 -0.00005 -0.00118 0.00012 -0.00106 1.90832 A29 1.97793 -0.00006 0.00312 0.00083 0.00391 1.98184 A30 1.87550 -0.00002 0.00032 -0.00029 0.00003 1.87553 A31 1.89906 0.00004 -0.00098 -0.00062 -0.00157 1.89749 A32 1.91261 0.00003 -0.00033 0.00057 0.00025 1.91286 A33 1.94042 0.00002 -0.00160 -0.00087 -0.00245 1.93797 A34 1.85307 0.00001 -0.00073 0.00037 -0.00036 1.85270 D1 -0.88557 0.00019 0.00159 0.00019 0.00178 -0.88379 D2 1.06594 0.00005 0.00078 -0.00024 0.00055 1.06649 D3 1.14514 0.00015 0.01465 0.00609 0.02074 1.16588 D4 -3.02241 0.00013 0.01643 0.00713 0.02355 -2.99886 D5 -1.02305 0.00014 0.01525 0.00710 0.02235 -1.00069 D6 -0.83208 0.00000 0.01417 0.00534 0.01951 -0.81257 D7 1.28356 -0.00002 0.01594 0.00638 0.02232 1.30588 D8 -3.00026 -0.00001 0.01477 0.00635 0.02112 -2.97914 D9 -0.81821 -0.00002 -0.01243 -0.00464 -0.01707 -0.83528 D10 1.33761 0.00000 -0.01200 -0.00400 -0.01599 1.32162 D11 -2.93502 -0.00003 -0.01280 -0.00383 -0.01664 -2.95166 D12 -0.00188 0.00001 -0.00244 0.00086 -0.00157 -0.00345 D13 -3.11569 0.00004 -0.00450 0.00129 -0.00320 -3.11890 D14 3.13797 -0.00003 -0.00111 -0.00067 -0.00178 3.13619 D15 0.02416 0.00000 -0.00317 -0.00025 -0.00341 0.02075 D16 0.00544 -0.00002 0.00013 -0.00142 -0.00129 0.00415 D17 -3.13915 -0.00003 0.00023 -0.00117 -0.00094 -3.14008 D18 -3.13441 0.00001 -0.00120 0.00012 -0.00108 -3.13549 D19 0.00419 0.00001 -0.00110 0.00037 -0.00074 0.00345 D20 -0.00297 0.00002 0.00331 0.00046 0.00377 0.00080 D21 3.11625 0.00000 0.00443 0.00022 0.00465 3.12090 D22 3.10875 -0.00001 0.00556 -0.00001 0.00555 3.11430 D23 -0.05521 -0.00003 0.00668 -0.00025 0.00643 -0.04878 D24 -2.96601 -0.00006 0.01181 0.00511 0.01692 -2.94909 D25 1.18655 -0.00003 0.01111 0.00456 0.01567 1.20221 D26 -0.94256 -0.00007 0.01166 0.00379 0.01546 -0.92710 D27 0.20468 -0.00004 0.00964 0.00556 0.01519 0.21987 D28 -1.92596 0.00000 0.00894 0.00501 0.01394 -1.91201 D29 2.22812 -0.00004 0.00949 0.00424 0.01373 2.24186 D30 0.00432 -0.00003 -0.00195 -0.00124 -0.00319 0.00113 D31 -3.13458 -0.00003 -0.00264 -0.00052 -0.00316 -3.13774 D32 -3.11592 -0.00002 -0.00307 -0.00103 -0.00409 -3.12001 D33 0.02837 -0.00002 -0.00376 -0.00031 -0.00406 0.02431 D34 0.44501 -0.00004 -0.01849 -0.00556 -0.02406 0.42095 D35 -1.64962 0.00001 -0.02072 -0.00615 -0.02687 -1.67649 D36 2.59052 -0.00002 -0.01868 -0.00643 -0.02511 2.56541 D37 -2.71871 -0.00005 -0.01736 -0.00580 -0.02317 -2.74188 D38 1.46985 0.00000 -0.01959 -0.00638 -0.02598 1.44387 D39 -0.57320 -0.00003 -0.01755 -0.00666 -0.02422 -0.59742 D40 -0.00079 0.00002 -0.00036 0.00070 0.00034 -0.00044 D41 -3.13997 0.00001 -0.00033 0.00071 0.00038 -3.13959 D42 3.13811 0.00002 0.00034 -0.00002 0.00032 3.13843 D43 -0.00107 0.00000 0.00036 -0.00001 0.00035 -0.00072 D44 -0.00409 0.00001 0.00127 0.00063 0.00190 -0.00219 D45 3.14049 0.00001 0.00117 0.00038 0.00156 -3.14113 D46 3.13510 0.00002 0.00125 0.00062 0.00187 3.13696 D47 -0.00350 0.00002 0.00115 0.00037 0.00152 -0.00198 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.059467 0.001800 NO RMS Displacement 0.013247 0.001200 NO Predicted change in Energy=-4.515089D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.205873 -0.072825 0.363488 2 8 0 -2.288263 -0.448050 -1.049069 3 8 0 -1.577082 1.488010 0.502756 4 6 0 2.006300 1.128206 -0.480462 5 6 0 0.729094 0.767736 -0.015492 6 6 0 0.531621 -0.503111 0.550651 7 6 0 1.620393 -1.392124 0.641967 8 6 0 2.882787 -1.024190 0.180218 9 6 0 3.078123 0.242551 -0.382792 10 1 0 2.161247 2.111290 -0.924624 11 1 0 1.474089 -2.379846 1.076160 12 1 0 3.715592 -1.721580 0.255034 13 1 0 4.062346 0.533391 -0.744889 14 6 0 -0.367628 1.783031 -0.194055 15 1 0 -0.616425 1.901009 -1.271477 16 1 0 -0.087955 2.771437 0.229342 17 6 0 -0.783966 -0.951371 1.089625 18 1 0 -0.813629 -0.783697 2.186166 19 1 0 -0.924794 -2.040157 0.940391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463864 0.000000 3 O 1.688484 2.581137 0.000000 4 C 4.460619 4.609899 3.733202 0.000000 5 C 3.076394 3.413336 2.470996 1.406197 0.000000 6 C 2.777418 3.242512 2.900601 2.428799 1.405192 7 C 4.056896 4.362163 4.305623 2.785827 2.427274 8 C 5.180072 5.346293 5.128900 2.416100 2.808505 9 C 5.345747 5.451509 4.899622 1.393818 2.434885 10 H 5.049884 5.134574 4.049814 1.089837 2.163960 11 H 4.401405 4.733258 4.959712 3.874629 3.413795 12 H 6.147675 6.274459 6.194774 3.403515 3.897313 13 H 6.394260 6.433194 5.854149 2.156630 3.420162 14 C 2.670992 3.065553 1.426661 2.479185 1.505160 15 H 3.015870 2.891814 2.059449 2.846334 2.161534 16 H 3.548717 4.103753 1.984802 2.754983 2.177689 17 C 1.822344 2.662753 2.631354 3.817774 2.542826 18 H 2.401216 3.571267 2.928717 4.326462 3.103906 19 H 2.417514 2.889948 3.614549 4.544079 3.396074 6 7 8 9 10 6 C 0.000000 7 C 1.408583 0.000000 8 C 2.436540 1.393638 0.000000 9 C 2.812827 2.418113 1.399918 0.000000 10 H 3.415730 3.875647 3.401843 2.150914 0.000000 11 H 2.164842 1.088818 2.150569 3.402710 4.964437 12 H 3.421948 2.155950 1.088813 2.161250 4.300986 13 H 3.901125 3.405013 2.161768 1.088300 2.477145 14 C 2.567037 3.838328 4.311122 3.779140 2.652676 15 H 3.227685 4.416938 4.786303 4.146074 2.807131 16 H 3.348100 4.519286 4.820219 4.098051 2.612727 17 C 1.490705 2.485076 3.778545 4.302231 4.702273 18 H 2.136197 2.946047 4.212500 4.774773 5.187278 19 H 2.153034 2.643290 4.013443 4.794259 5.498768 11 12 13 14 15 11 H 0.000000 12 H 2.476268 0.000000 13 H 4.301424 2.490980 0.000000 14 C 4.725983 5.399691 4.635697 0.000000 15 H 5.311062 5.849766 4.902915 1.112051 0.000000 16 H 5.449110 5.886835 4.814870 1.111048 1.813666 17 C 2.671991 4.640667 5.390427 3.049283 3.706608 18 H 3.002242 5.012259 5.839600 3.528804 4.381989 19 H 2.426615 4.701531 5.859598 4.026682 4.529927 16 17 18 19 16 H 0.000000 17 C 3.883789 0.000000 18 H 4.122467 1.109684 0.000000 19 H 4.935314 1.107952 1.772852 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 16 0 2.199923 -0.388330 -0.051532 2 8 0 2.207427 -0.321078 1.410768 3 8 0 1.713634 1.098135 -0.687868 4 6 0 -1.915051 1.320195 0.160739 5 6 0 -0.660792 0.742058 -0.103804 6 6 0 -0.557853 -0.651723 -0.249890 7 6 0 -1.716608 -1.443412 -0.128967 8 6 0 -2.955374 -0.860260 0.131073 9 6 0 -3.056449 0.528512 0.275528 10 1 0 -1.997045 2.400430 0.279543 11 1 0 -1.643920 -2.524381 -0.237357 12 1 0 -3.843073 -1.483844 0.224064 13 1 0 -4.021965 0.987583 0.479065 14 6 0 0.514271 1.679635 -0.179196 15 1 0 0.740305 2.101062 0.824778 16 1 0 0.334283 2.510221 -0.894849 17 6 0 0.729188 -1.338586 -0.556397 18 1 0 0.805840 -1.515102 -1.649267 19 1 0 0.770325 -2.337653 -0.079186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1438285 0.7383156 0.6170750 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 343.1801336891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001380 -0.000876 -0.000206 Ang= 0.19 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) = -0.780053109034E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 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 16 0.000018143 0.000428834 -0.000085557 2 8 0.000014740 -0.000125705 0.000063258 3 8 -0.000243110 -0.000333918 0.000174897 4 6 0.000070969 -0.000078846 0.000018180 5 6 0.000015422 -0.000275081 0.000295818 6 6 -0.000172992 0.000148799 -0.000039131 7 6 0.000134833 0.000059046 -0.000050476 8 6 -0.000156809 0.000012141 -0.000012958 9 6 -0.000115807 0.000014467 0.000016600 10 1 -0.000009039 -0.000009735 0.000001354 11 1 0.000000972 0.000011769 -0.000000028 12 1 -0.000015939 0.000018448 0.000008572 13 1 -0.000027522 -0.000010654 -0.000001999 14 6 0.000158254 0.000215655 -0.000360953 15 1 -0.000015140 -0.000001996 -0.000012553 16 1 0.000034962 0.000039176 0.000049115 17 6 0.000342898 -0.000152252 0.000007293 18 1 -0.000041124 0.000021891 -0.000004965 19 1 0.000006290 0.000017960 -0.000066467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428834 RMS 0.000136460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249899 RMS 0.000066489 Search for a local minimum. Step number 15 out of a maximum of 111 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 10 11 12 13 14 15 DE= -7.54D-06 DEPred=-4.52D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 6.1892D-01 2.8508D-01 Trust test= 1.67D+00 RLast= 9.50D-02 DXMaxT set to 3.68D-01 ITU= 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00334 0.01484 0.01608 0.01758 Eigenvalues --- 0.01974 0.02078 0.02118 0.02122 0.02135 Eigenvalues --- 0.02557 0.04445 0.05601 0.05990 0.06792 Eigenvalues --- 0.07178 0.10314 0.10971 0.11899 0.12142 Eigenvalues --- 0.14100 0.15990 0.16001 0.16004 0.16017 Eigenvalues --- 0.19574 0.21726 0.22001 0.22577 0.22888 Eigenvalues --- 0.24535 0.24803 0.31927 0.32350 0.32774 Eigenvalues --- 0.32948 0.33208 0.34435 0.34872 0.34931 Eigenvalues --- 0.35002 0.35028 0.37813 0.40909 0.41684 Eigenvalues --- 0.44409 0.45818 0.45943 0.46475 0.62444 Eigenvalues --- 0.91598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.36642786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68817 -0.86174 0.10316 0.03263 0.03777 Iteration 1 RMS(Cart)= 0.00764145 RMS(Int)= 0.00003560 Iteration 2 RMS(Cart)= 0.00004354 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76630 -0.00003 0.00035 -0.00003 0.00032 2.76662 R2 3.19077 -0.00021 -0.00138 -0.00017 -0.00155 3.18922 R3 3.44373 0.00010 0.00041 0.00025 0.00065 3.44439 R4 2.69600 0.00024 0.00018 0.00034 0.00053 2.69653 R5 2.65733 -0.00006 0.00011 -0.00023 -0.00012 2.65721 R6 2.63393 -0.00016 0.00014 -0.00050 -0.00036 2.63358 R7 2.05949 -0.00001 0.00008 -0.00008 0.00000 2.05949 R8 2.65543 -0.00020 -0.00007 -0.00034 -0.00041 2.65502 R9 2.84434 0.00008 -0.00002 -0.00015 -0.00017 2.84418 R10 2.66184 -0.00004 0.00024 -0.00001 0.00022 2.66206 R11 2.81702 -0.00025 -0.00003 -0.00008 -0.00012 2.81690 R12 2.63359 -0.00020 0.00010 -0.00045 -0.00035 2.63325 R13 2.05757 -0.00001 0.00005 -0.00004 0.00000 2.05757 R14 2.64546 -0.00010 0.00006 -0.00023 -0.00017 2.64529 R15 2.05756 -0.00002 0.00002 -0.00007 -0.00005 2.05751 R16 2.05659 -0.00003 0.00004 -0.00011 -0.00007 2.05652 R17 2.10147 0.00002 0.00012 -0.00024 -0.00012 2.10135 R18 2.09958 0.00006 0.00010 0.00000 0.00011 2.09968 R19 2.09700 0.00000 -0.00015 -0.00001 -0.00016 2.09684 R20 2.09373 -0.00001 0.00018 0.00016 0.00034 2.09407 A1 1.91505 0.00009 0.00121 -0.00021 0.00100 1.91606 A2 1.88057 -0.00013 -0.00147 -0.00060 -0.00207 1.87850 A3 1.69332 0.00005 0.00112 0.00103 0.00215 1.69547 A4 2.05621 -0.00001 -0.00028 0.00005 -0.00021 2.05601 A5 2.10876 0.00000 0.00013 -0.00001 0.00012 2.10888 A6 2.08878 -0.00001 -0.00006 -0.00005 -0.00011 2.08867 A7 2.08565 0.00001 -0.00007 0.00006 -0.00002 2.08563 A8 2.08598 0.00000 0.00004 0.00013 0.00016 2.08614 A9 2.03718 -0.00010 0.00021 -0.00043 -0.00023 2.03695 A10 2.15970 0.00011 -0.00024 0.00028 0.00006 2.15976 A11 2.08093 -0.00001 -0.00017 -0.00020 -0.00038 2.08055 A12 2.14319 0.00006 0.00133 0.00048 0.00182 2.14501 A13 2.05887 -0.00006 -0.00115 -0.00027 -0.00142 2.05745 A14 2.10837 0.00000 0.00018 0.00005 0.00023 2.10861 A15 2.08809 0.00000 0.00000 -0.00005 -0.00005 2.08804 A16 2.08672 0.00000 -0.00019 0.00001 -0.00018 2.08654 A17 2.09271 0.00000 -0.00006 0.00004 -0.00002 2.09268 A18 2.09552 0.00000 0.00000 -0.00001 -0.00001 2.09551 A19 2.09495 0.00000 0.00007 -0.00003 0.00004 2.09499 A20 2.08961 0.00000 -0.00011 -0.00001 -0.00012 2.08949 A21 2.09707 0.00000 0.00002 -0.00001 0.00001 2.09708 A22 2.09650 0.00000 0.00009 0.00002 0.00011 2.09660 A23 2.00454 -0.00016 -0.00174 -0.00043 -0.00214 2.00240 A24 1.88124 0.00004 0.00086 0.00009 0.00094 1.88219 A25 1.78363 0.00007 -0.00017 0.00023 0.00005 1.78369 A26 1.92786 0.00005 0.00089 -0.00006 0.00082 1.92867 A27 1.95138 0.00001 0.00051 -0.00017 0.00032 1.95170 A28 1.90832 0.00001 -0.00041 0.00042 0.00001 1.90833 A29 1.98184 -0.00005 0.00138 0.00056 0.00195 1.98379 A30 1.87553 -0.00002 -0.00013 -0.00017 -0.00030 1.87524 A31 1.89749 0.00001 -0.00065 -0.00058 -0.00123 1.89626 A32 1.91286 0.00003 0.00048 0.00006 0.00055 1.91341 A33 1.93797 0.00001 -0.00117 -0.00017 -0.00134 1.93663 A34 1.85270 0.00002 0.00002 0.00027 0.00029 1.85299 D1 -0.88379 0.00010 0.00134 -0.00109 0.00025 -0.88354 D2 1.06649 0.00001 0.00054 -0.00136 -0.00080 1.06568 D3 1.16588 0.00007 0.00991 0.00379 0.01371 1.17959 D4 -2.99886 0.00006 0.01132 0.00411 0.01543 -2.98343 D5 -1.00069 0.00008 0.01095 0.00405 0.01500 -0.98569 D6 -0.81257 -0.00001 0.00855 0.00377 0.01232 -0.80025 D7 1.30588 -0.00002 0.00996 0.00409 0.01404 1.31992 D8 -2.97914 0.00000 0.00959 0.00403 0.01362 -2.96552 D9 -0.83528 0.00001 -0.00760 -0.00186 -0.00947 -0.84475 D10 1.32162 -0.00001 -0.00699 -0.00218 -0.00916 1.31246 D11 -2.95166 0.00004 -0.00718 -0.00157 -0.00876 -2.96041 D12 -0.00345 0.00001 -0.00057 -0.00017 -0.00074 -0.00419 D13 -3.11890 0.00005 -0.00076 0.00057 -0.00018 -3.11908 D14 3.13619 -0.00001 -0.00115 0.00051 -0.00064 3.13555 D15 0.02075 0.00002 -0.00134 0.00125 -0.00008 0.02067 D16 0.00415 -0.00001 -0.00091 0.00045 -0.00046 0.00370 D17 -3.14008 -0.00001 -0.00076 0.00019 -0.00057 -3.14066 D18 -3.13549 0.00001 -0.00033 -0.00023 -0.00056 -3.13605 D19 0.00345 0.00001 -0.00019 -0.00049 -0.00068 0.00278 D20 0.00080 0.00000 0.00193 -0.00022 0.00171 0.00251 D21 3.12090 0.00000 0.00262 0.00014 0.00276 3.12366 D22 3.11430 -0.00004 0.00214 -0.00103 0.00111 3.11541 D23 -0.04878 -0.00004 0.00282 -0.00066 0.00216 -0.04662 D24 -2.94909 -0.00004 0.00673 0.00258 0.00930 -2.93979 D25 1.20221 0.00000 0.00616 0.00282 0.00898 1.21120 D26 -0.92710 -0.00005 0.00571 0.00246 0.00817 -0.91893 D27 0.21987 0.00000 0.00653 0.00335 0.00988 0.22975 D28 -1.91201 0.00004 0.00597 0.00360 0.00957 -1.90245 D29 2.24186 -0.00001 0.00551 0.00324 0.00875 2.25061 D30 0.00113 -0.00001 -0.00185 0.00032 -0.00153 -0.00040 D31 -3.13774 0.00000 -0.00165 0.00016 -0.00149 -3.13923 D32 -3.12001 -0.00001 -0.00254 -0.00003 -0.00257 -3.12258 D33 0.02431 -0.00001 -0.00234 -0.00020 -0.00253 0.02177 D34 0.42095 -0.00002 -0.01059 -0.00320 -0.01379 0.40716 D35 -1.67649 0.00003 -0.01169 -0.00341 -0.01510 -1.69159 D36 2.56541 -0.00003 -0.01133 -0.00367 -0.01500 2.55041 D37 -2.74188 -0.00001 -0.00990 -0.00284 -0.01274 -2.75462 D38 1.44387 0.00003 -0.01100 -0.00305 -0.01405 1.42982 D39 -0.59742 -0.00003 -0.01063 -0.00331 -0.01395 -0.61136 D40 -0.00044 0.00001 0.00038 -0.00004 0.00034 -0.00010 D41 -3.13959 0.00000 0.00030 -0.00019 0.00011 -3.13948 D42 3.13843 0.00000 0.00018 0.00013 0.00031 3.13873 D43 -0.00072 0.00000 0.00010 -0.00002 0.00007 -0.00065 D44 -0.00219 0.00000 0.00101 -0.00035 0.00065 -0.00153 D45 -3.14113 0.00000 0.00086 -0.00009 0.00077 -3.14036 D46 3.13696 0.00001 0.00109 -0.00020 0.00089 3.13785 D47 -0.00198 0.00001 0.00094 0.00007 0.00101 -0.00098 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.034904 0.001800 NO RMS Displacement 0.007642 0.001200 NO Predicted change in Energy=-1.658234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.207299 -0.066113 0.373246 2 8 0 -2.302732 -0.441183 -1.038706 3 8 0 -1.571945 1.491500 0.508781 4 6 0 2.007321 1.128171 -0.480733 5 6 0 0.729826 0.767690 -0.016762 6 6 0 0.531932 -0.502626 0.549889 7 6 0 1.621563 -1.390427 0.644519 8 6 0 2.884195 -1.022453 0.184009 9 6 0 3.079413 0.243388 -0.380837 10 1 0 2.162207 2.110830 -0.925853 11 1 0 1.475575 -2.377447 1.080420 12 1 0 3.717394 -1.719051 0.261406 13 1 0 4.063706 0.534142 -0.742706 14 6 0 -0.366835 1.782492 -0.197752 15 1 0 -0.621421 1.893021 -1.274547 16 1 0 -0.084887 2.773840 0.217323 17 6 0 -0.783846 -0.954289 1.085372 18 1 0 -0.811761 -0.800784 2.183948 19 1 0 -0.926429 -2.040988 0.921921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464034 0.000000 3 O 1.687662 2.581479 0.000000 4 C 4.463028 4.620689 3.731259 0.000000 5 C 3.077992 3.420841 2.469462 1.406133 0.000000 6 C 2.779412 3.250036 2.899056 2.428673 1.404976 7 C 4.060490 4.374289 4.303768 2.785379 2.426923 8 C 5.183985 5.360701 5.126658 2.415776 2.808243 9 C 5.349183 5.465247 4.897381 1.393629 2.434750 10 H 5.051665 5.144044 4.047918 1.089835 2.163836 11 H 4.405215 4.745041 4.958114 3.874185 3.413479 12 H 6.151967 6.290084 6.192410 3.403203 3.897027 13 H 6.397746 6.447512 5.851779 2.156436 3.419985 14 C 2.670335 3.065883 1.426940 2.478877 1.505073 15 H 3.011384 2.886336 2.060334 2.850513 2.162004 16 H 3.548842 4.102782 1.985117 2.751880 2.177886 17 C 1.822690 2.661203 2.633523 3.818369 2.543838 18 H 2.401231 3.569007 2.939154 4.332276 3.111225 19 H 2.416982 2.880563 3.614670 4.540693 3.393078 6 7 8 9 10 6 C 0.000000 7 C 1.408702 0.000000 8 C 2.436643 1.393454 0.000000 9 C 2.812908 2.417857 1.399827 0.000000 10 H 3.415518 3.875198 3.401547 2.150732 0.000000 11 H 2.164920 1.088821 2.150295 3.402403 4.963992 12 H 3.421999 2.155754 1.088788 2.161171 4.300718 13 H 3.901169 3.404764 2.161721 1.088264 2.476930 14 C 2.566810 3.838041 4.310760 3.778755 2.652167 15 H 3.224580 4.415294 4.787141 4.149239 2.813826 16 H 3.350566 4.520574 4.819585 4.095581 2.606888 17 C 1.490642 2.484061 3.777780 4.302205 4.703106 18 H 2.136482 2.939146 4.208203 4.775945 5.195463 19 H 2.152157 2.644323 4.012827 4.791902 5.494682 11 12 13 14 15 11 H 0.000000 12 H 2.475888 0.000000 13 H 4.301112 2.490994 0.000000 14 C 4.725811 5.399310 4.635196 0.000000 15 H 5.308498 5.850772 4.907119 1.111989 0.000000 16 H 5.451214 5.886030 4.811312 1.111104 1.813667 17 C 2.670278 4.639497 5.390367 3.051275 3.701726 18 H 2.989238 5.005259 5.841019 3.541718 4.387938 19 H 2.430627 4.701597 5.856938 4.023159 4.515963 16 17 18 19 16 H 0.000000 17 C 3.891144 0.000000 18 H 4.144140 1.109600 0.000000 19 H 4.938342 1.108133 1.773123 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 16 0 2.201346 -0.386476 -0.057179 2 8 0 2.220729 -0.318135 1.405130 3 8 0 1.708860 1.097720 -0.691862 4 6 0 -1.916859 1.319827 0.160856 5 6 0 -0.662224 0.741393 -0.100903 6 6 0 -0.558906 -0.652295 -0.245535 7 6 0 -1.718528 -1.443429 -0.127961 8 6 0 -2.957603 -0.860038 0.129066 9 6 0 -3.058593 0.528652 0.273481 10 1 0 -1.998783 2.400127 0.279094 11 1 0 -1.646124 -2.524394 -0.236601 12 1 0 -3.845717 -1.483359 0.219532 13 1 0 -4.024268 0.988017 0.475408 14 6 0 0.512865 1.678957 -0.174256 15 1 0 0.743308 2.094093 0.831268 16 1 0 0.331309 2.514052 -0.884331 17 6 0 0.728055 -1.341971 -0.545687 18 1 0 0.802623 -1.534004 -1.635996 19 1 0 0.770159 -2.334165 -0.054018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476557 0.7372558 0.6160148 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 343.1398940887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000504 -0.000510 -0.000174 Ang= 0.08 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) = -0.780077350450E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9977 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 16 0.000017761 0.000119137 -0.000086315 2 8 0.000009036 -0.000012064 0.000083495 3 8 -0.000113740 -0.000088867 0.000048758 4 6 0.000109643 0.000054420 -0.000009186 5 6 -0.000069085 -0.000200616 0.000173912 6 6 -0.000146798 0.000038392 -0.000017309 7 6 0.000088196 -0.000012380 -0.000004598 8 6 -0.000060269 -0.000068766 0.000036254 9 6 0.000001209 0.000052076 -0.000049981 10 1 -0.000005044 0.000007870 -0.000005266 11 1 -0.000016813 -0.000005079 -0.000007529 12 1 0.000006574 0.000000747 -0.000002428 13 1 0.000006359 -0.000005817 0.000004089 14 6 0.000015355 0.000156039 -0.000179844 15 1 -0.000015992 -0.000020445 0.000001669 16 1 0.000004823 -0.000001209 0.000031834 17 6 0.000178416 -0.000056366 0.000017747 18 1 -0.000007283 0.000024808 -0.000003011 19 1 -0.000002350 0.000018121 -0.000032292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200616 RMS 0.000070774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140189 RMS 0.000032384 Search for a local minimum. Step number 16 out of a maximum of 111 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 10 11 12 13 14 15 16 DE= -2.42D-06 DEPred=-1.66D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 6.1892D-01 1.6988D-01 Trust test= 1.46D+00 RLast= 5.66D-02 DXMaxT set to 3.68D-01 ITU= 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00341 0.01530 0.01611 0.01769 Eigenvalues --- 0.01970 0.02081 0.02117 0.02124 0.02131 Eigenvalues --- 0.02483 0.04319 0.05143 0.05956 0.06815 Eigenvalues --- 0.07216 0.10266 0.10973 0.11647 0.12073 Eigenvalues --- 0.13613 0.16001 0.16003 0.16015 0.16022 Eigenvalues --- 0.19614 0.21589 0.22001 0.22532 0.22830 Eigenvalues --- 0.24014 0.24675 0.31144 0.32329 0.32784 Eigenvalues --- 0.32998 0.33221 0.34436 0.34879 0.34931 Eigenvalues --- 0.35001 0.35037 0.38097 0.39211 0.42112 Eigenvalues --- 0.43868 0.45763 0.45977 0.46512 0.58851 Eigenvalues --- 0.91873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.15433785D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17354 0.01462 -0.38039 0.17353 0.01870 Iteration 1 RMS(Cart)= 0.00242903 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76662 -0.00008 0.00004 -0.00003 0.00001 2.76663 R2 3.18922 -0.00008 -0.00048 -0.00002 -0.00051 3.18871 R3 3.44439 0.00005 0.00028 0.00010 0.00038 3.44476 R4 2.69653 0.00008 0.00025 0.00004 0.00029 2.69682 R5 2.65721 0.00011 0.00006 0.00023 0.00030 2.65750 R6 2.63358 0.00000 -0.00003 -0.00001 -0.00004 2.63353 R7 2.05949 0.00001 0.00003 0.00000 0.00003 2.05952 R8 2.65502 -0.00006 -0.00016 -0.00006 -0.00021 2.65481 R9 2.84418 0.00012 0.00010 0.00019 0.00028 2.84446 R10 2.66206 0.00004 0.00010 0.00013 0.00024 2.66230 R11 2.81690 -0.00014 -0.00024 -0.00008 -0.00031 2.81659 R12 2.63325 -0.00004 -0.00006 -0.00006 -0.00012 2.63312 R13 2.05757 0.00000 0.00002 0.00001 0.00002 2.05760 R14 2.64529 0.00006 0.00001 0.00017 0.00017 2.64546 R15 2.05751 0.00000 0.00000 0.00002 0.00002 2.05753 R16 2.05652 0.00000 0.00000 0.00001 0.00001 2.05653 R17 2.10135 0.00000 0.00001 -0.00009 -0.00009 2.10127 R18 2.09968 0.00001 0.00008 -0.00007 0.00001 2.09969 R19 2.09684 0.00000 0.00000 -0.00004 -0.00004 2.09680 R20 2.09407 -0.00001 0.00002 0.00005 0.00006 2.09413 A1 1.91606 0.00002 0.00069 -0.00035 0.00033 1.91639 A2 1.87850 -0.00004 -0.00059 -0.00016 -0.00075 1.87775 A3 1.69547 0.00004 0.00036 0.00055 0.00093 1.69641 A4 2.05601 -0.00002 0.00012 -0.00031 -0.00016 2.05584 A5 2.10888 -0.00001 0.00004 -0.00005 0.00000 2.10888 A6 2.08867 0.00000 -0.00003 -0.00002 -0.00005 2.08862 A7 2.08563 0.00001 -0.00001 0.00007 0.00005 2.08568 A8 2.08614 0.00000 0.00002 0.00005 0.00006 2.08621 A9 2.03695 -0.00005 -0.00016 -0.00007 -0.00026 2.03669 A10 2.15976 0.00005 0.00013 0.00002 0.00018 2.15994 A11 2.08055 0.00001 -0.00006 -0.00003 -0.00010 2.08046 A12 2.14501 0.00001 0.00036 0.00014 0.00054 2.14554 A13 2.05745 -0.00002 -0.00030 -0.00011 -0.00044 2.05702 A14 2.10861 0.00001 0.00006 0.00003 0.00009 2.10870 A15 2.08804 -0.00002 -0.00001 -0.00012 -0.00013 2.08791 A16 2.08654 0.00001 -0.00005 0.00009 0.00004 2.08658 A17 2.09268 0.00001 -0.00002 0.00002 0.00001 2.09269 A18 2.09551 0.00000 -0.00001 0.00004 0.00003 2.09554 A19 2.09499 -0.00001 0.00002 -0.00006 -0.00004 2.09495 A20 2.08949 -0.00001 -0.00004 -0.00002 -0.00006 2.08943 A21 2.09708 0.00001 0.00000 0.00008 0.00008 2.09716 A22 2.09660 0.00000 0.00004 -0.00006 -0.00002 2.09658 A23 2.00240 -0.00007 -0.00066 -0.00020 -0.00084 2.00156 A24 1.88219 0.00002 0.00019 0.00005 0.00023 1.88242 A25 1.78369 0.00001 -0.00004 -0.00008 -0.00013 1.78356 A26 1.92867 0.00001 0.00035 -0.00008 0.00026 1.92894 A27 1.95170 0.00001 0.00006 0.00008 0.00013 1.95184 A28 1.90833 0.00002 0.00010 0.00026 0.00036 1.90868 A29 1.98379 -0.00001 0.00006 0.00041 0.00050 1.98429 A30 1.87524 -0.00001 -0.00016 0.00000 -0.00017 1.87507 A31 1.89626 -0.00001 -0.00018 -0.00032 -0.00051 1.89575 A32 1.91341 0.00001 0.00036 -0.00017 0.00019 1.91360 A33 1.93663 0.00000 -0.00027 -0.00009 -0.00037 1.93626 A34 1.85299 0.00002 0.00021 0.00015 0.00036 1.85335 D1 -0.88354 0.00002 0.00020 -0.00040 -0.00020 -0.88374 D2 1.06568 -0.00001 -0.00011 -0.00043 -0.00052 1.06516 D3 1.17959 0.00001 0.00255 0.00179 0.00434 1.18393 D4 -2.98343 0.00001 0.00293 0.00184 0.00478 -2.97865 D5 -0.98569 0.00002 0.00300 0.00186 0.00486 -0.98083 D6 -0.80025 -0.00001 0.00183 0.00199 0.00381 -0.79643 D7 1.31992 -0.00002 0.00221 0.00205 0.00425 1.32417 D8 -2.96552 0.00000 0.00227 0.00206 0.00433 -2.96119 D9 -0.84475 0.00002 -0.00130 -0.00182 -0.00312 -0.84787 D10 1.31246 0.00000 -0.00115 -0.00203 -0.00318 1.30928 D11 -2.96041 0.00003 -0.00099 -0.00176 -0.00275 -2.96316 D12 -0.00419 0.00001 0.00008 0.00038 0.00046 -0.00374 D13 -3.11908 0.00003 0.00060 0.00053 0.00113 -3.11795 D14 3.13555 0.00000 -0.00030 0.00037 0.00007 3.13562 D15 0.02067 0.00001 0.00022 0.00053 0.00074 0.02141 D16 0.00370 -0.00001 -0.00034 -0.00010 -0.00044 0.00326 D17 -3.14066 -0.00001 -0.00035 0.00000 -0.00036 -3.14102 D18 -3.13605 0.00001 0.00004 -0.00009 -0.00005 -3.13610 D19 0.00278 0.00001 0.00003 0.00000 0.00003 0.00281 D20 0.00251 -0.00001 0.00033 -0.00042 -0.00008 0.00243 D21 3.12366 -0.00001 0.00065 -0.00074 -0.00010 3.12357 D22 3.11541 -0.00003 -0.00023 -0.00058 -0.00081 3.11459 D23 -0.04662 -0.00003 0.00008 -0.00091 -0.00083 -0.04745 D24 -2.93979 0.00000 0.00090 0.00266 0.00356 -2.93623 D25 1.21120 0.00002 0.00085 0.00281 0.00366 1.21486 D26 -0.91893 -0.00002 0.00044 0.00248 0.00293 -0.91601 D27 0.22975 0.00002 0.00145 0.00282 0.00427 0.23402 D28 -1.90245 0.00003 0.00140 0.00297 0.00437 -1.89808 D29 2.25061 -0.00001 0.00099 0.00264 0.00363 2.25424 D30 -0.00040 0.00000 -0.00049 0.00019 -0.00031 -0.00071 D31 -3.13923 0.00001 -0.00031 0.00027 -0.00005 -3.13928 D32 -3.12258 0.00000 -0.00080 0.00049 -0.00031 -3.12288 D33 0.02177 0.00001 -0.00062 0.00057 -0.00004 0.02173 D34 0.40716 0.00000 -0.00190 -0.00166 -0.00355 0.40361 D35 -1.69159 0.00001 -0.00198 -0.00182 -0.00381 -1.69540 D36 2.55041 -0.00002 -0.00230 -0.00185 -0.00414 2.54627 D37 -2.75462 0.00000 -0.00159 -0.00198 -0.00356 -2.75818 D38 1.42982 0.00001 -0.00167 -0.00214 -0.00382 1.42600 D39 -0.61136 -0.00002 -0.00199 -0.00217 -0.00415 -0.61552 D40 -0.00010 0.00000 0.00023 0.00009 0.00033 0.00023 D41 -3.13948 0.00000 0.00013 0.00010 0.00024 -3.13925 D42 3.13873 0.00000 0.00006 0.00001 0.00007 3.13880 D43 -0.00065 0.00000 -0.00005 0.00002 -0.00003 -0.00067 D44 -0.00153 0.00000 0.00018 -0.00014 0.00005 -0.00148 D45 -3.14036 0.00000 0.00020 -0.00023 -0.00003 -3.14040 D46 3.13785 0.00000 0.00029 -0.00015 0.00014 3.13799 D47 -0.00098 0.00000 0.00030 -0.00024 0.00006 -0.00092 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009795 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-3.235543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.207654 -0.063935 0.376613 2 8 0 -2.307377 -0.439534 -1.034908 3 8 0 -1.570538 1.492833 0.510228 4 6 0 2.007923 1.128553 -0.479969 5 6 0 0.730051 0.767739 -0.016819 6 6 0 0.531978 -0.502524 0.549612 7 6 0 1.621839 -1.390178 0.644831 8 6 0 2.884568 -1.022174 0.184806 9 6 0 3.079997 0.243805 -0.379884 10 1 0 2.162860 2.111316 -0.924883 11 1 0 1.475675 -2.377222 1.080650 12 1 0 3.717791 -1.718728 0.262477 13 1 0 4.064432 0.534584 -0.741355 14 6 0 -0.366755 1.782305 -0.199499 15 1 0 -0.623145 1.889546 -1.276152 16 1 0 -0.084362 2.774810 0.212512 17 6 0 -0.783604 -0.955018 1.084414 18 1 0 -0.810779 -0.805456 2.183529 19 1 0 -0.926926 -2.041010 0.916738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464039 0.000000 3 O 1.687393 2.581553 0.000000 4 C 4.463950 4.624789 3.730761 0.000000 5 C 3.078405 3.423445 2.469058 1.406291 0.000000 6 C 2.779904 3.252169 2.898892 2.428758 1.404865 7 C 4.061511 4.377669 4.303620 2.785362 2.426865 8 C 5.185145 5.365022 5.126317 2.415793 2.808271 9 C 5.350350 5.469900 4.896923 1.393607 2.434866 10 H 5.052425 5.148006 4.047262 1.089852 2.163960 11 H 4.406118 4.747810 4.958036 3.874181 3.413382 12 H 6.153232 6.294616 6.192086 3.403216 3.897065 13 H 6.398995 6.452521 5.851290 2.156467 3.420148 14 C 2.670097 3.066022 1.427095 2.478941 1.505223 15 H 3.009716 2.884346 2.060604 2.852287 2.162293 16 H 3.548770 4.102421 1.985150 2.750882 2.178117 17 C 1.822890 2.660664 2.634565 3.818532 2.543965 18 H 2.401262 3.568198 2.942670 4.333554 3.112978 19 H 2.416780 2.877376 3.614905 4.539852 3.392074 6 7 8 9 10 6 C 0.000000 7 C 1.408827 0.000000 8 C 2.436760 1.393389 0.000000 9 C 2.813072 2.417884 1.399918 0.000000 10 H 3.415563 3.875199 3.401622 2.150759 0.000000 11 H 2.164962 1.088834 2.150272 3.402468 4.964007 12 H 3.422135 2.155726 1.088798 2.161236 4.300799 13 H 3.901336 3.404773 2.161793 1.088267 2.477043 14 C 2.566969 3.838234 4.310903 3.778839 2.652052 15 H 3.223309 4.414376 4.787125 4.150304 2.816807 16 H 3.351780 4.521631 4.820000 4.095130 2.604592 17 C 1.490476 2.483697 3.777471 4.302180 4.703332 18 H 2.136457 2.937196 4.206833 4.775999 5.197337 19 H 2.151771 2.644564 4.012634 4.791350 5.493647 11 12 13 14 15 11 H 0.000000 12 H 2.475905 0.000000 13 H 4.301160 2.491034 0.000000 14 C 4.725991 5.399460 4.635281 0.000000 15 H 5.307059 5.850705 4.908698 1.111944 0.000000 16 H 5.452597 5.886488 4.810506 1.111110 1.813864 17 C 2.669647 4.639115 5.390343 3.052070 3.699941 18 H 2.985743 5.003244 5.841090 3.545770 4.389492 19 H 2.431542 4.701629 5.856330 4.022128 4.511133 16 17 18 19 16 H 0.000000 17 C 3.893684 0.000000 18 H 4.151011 1.109577 0.000000 19 H 4.939430 1.108167 1.773371 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 16 0 2.201729 -0.385855 -0.059208 2 8 0 2.224953 -0.318103 1.403078 3 8 0 1.707585 1.098117 -0.692410 4 6 0 -1.917661 1.319816 0.160243 5 6 0 -0.662656 0.741177 -0.100125 6 6 0 -0.559174 -0.652445 -0.244181 7 6 0 -1.719056 -1.443531 -0.127345 8 6 0 -2.958258 -0.860143 0.128722 9 6 0 -3.059430 0.528685 0.272562 10 1 0 -1.999614 2.400188 0.277959 11 1 0 -1.646491 -2.524537 -0.235603 12 1 0 -3.846431 -1.483449 0.218824 13 1 0 -4.025270 0.988048 0.473716 14 6 0 0.512560 1.678962 -0.171702 15 1 0 0.744256 2.091042 0.834740 16 1 0 0.330794 2.515955 -0.879494 17 6 0 0.727555 -1.342810 -0.542920 18 1 0 0.801350 -1.538970 -1.632524 19 1 0 0.770156 -2.332975 -0.047146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487524 0.7369246 0.6156373 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 343.1222863467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000156 -0.000053 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) = -0.780081632871E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9977 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 16 0.000001244 0.000018834 -0.000034622 2 8 0.000005510 0.000015667 0.000045492 3 8 -0.000035254 -0.000032800 -0.000008887 4 6 0.000056806 -0.000006134 -0.000005744 5 6 -0.000022685 -0.000064333 0.000043282 6 6 -0.000022340 0.000039676 -0.000021089 7 6 0.000075210 -0.000000747 -0.000020897 8 6 -0.000051534 -0.000031751 0.000031445 9 6 -0.000036237 0.000050748 -0.000018250 10 1 -0.000006967 -0.000003878 0.000007234 11 1 -0.000011159 0.000000230 -0.000005870 12 1 0.000003052 0.000004981 -0.000005791 13 1 0.000000068 -0.000006537 0.000007865 14 6 0.000013038 0.000044136 -0.000032749 15 1 0.000000643 -0.000018401 0.000006829 16 1 0.000005159 -0.000014195 0.000005269 17 6 0.000033179 -0.000011295 0.000015587 18 1 0.000002739 0.000010637 -0.000002661 19 1 -0.000010472 0.000005162 -0.000006445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075210 RMS 0.000026379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049859 RMS 0.000012486 Search for a local minimum. Step number 17 out of a maximum of 111 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 11 12 13 14 15 16 17 DE= -4.28D-07 DEPred=-3.24D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.81D-02 DXMaxT set to 3.68D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00344 0.01204 0.01608 0.01796 Eigenvalues --- 0.01986 0.02091 0.02118 0.02124 0.02132 Eigenvalues --- 0.02535 0.04379 0.05451 0.05990 0.06714 Eigenvalues --- 0.07040 0.10150 0.11000 0.11633 0.12072 Eigenvalues --- 0.13186 0.15997 0.16002 0.16008 0.16040 Eigenvalues --- 0.19635 0.21388 0.22001 0.22432 0.22647 Eigenvalues --- 0.23373 0.24640 0.30669 0.32362 0.32772 Eigenvalues --- 0.32847 0.33223 0.34440 0.34891 0.34936 Eigenvalues --- 0.34999 0.35073 0.37934 0.38385 0.42396 Eigenvalues --- 0.43115 0.45749 0.46164 0.47152 0.59109 Eigenvalues --- 0.91211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.20553689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50551 -0.44647 -0.28467 0.32017 -0.09455 Iteration 1 RMS(Cart)= 0.00064835 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76663 -0.00005 -0.00007 -0.00002 -0.00008 2.76655 R2 3.18871 -0.00004 0.00007 -0.00016 -0.00009 3.18862 R3 3.44476 0.00001 0.00011 0.00002 0.00013 3.44490 R4 2.69682 0.00001 0.00009 0.00003 0.00012 2.69694 R5 2.65750 0.00001 0.00009 0.00002 0.00011 2.65761 R6 2.63353 -0.00005 -0.00010 -0.00004 -0.00014 2.63339 R7 2.05952 -0.00001 -0.00001 -0.00001 -0.00003 2.05950 R8 2.65481 -0.00005 -0.00013 -0.00004 -0.00017 2.65464 R9 2.84446 0.00001 0.00011 -0.00004 0.00007 2.84453 R10 2.66230 0.00002 0.00004 0.00008 0.00012 2.66242 R11 2.81659 -0.00001 -0.00013 0.00004 -0.00008 2.81651 R12 2.63312 -0.00005 -0.00012 -0.00004 -0.00016 2.63296 R13 2.05760 0.00000 -0.00001 0.00001 0.00000 2.05760 R14 2.64546 0.00002 0.00005 0.00005 0.00010 2.64556 R15 2.05753 0.00000 0.00000 0.00001 0.00000 2.05753 R16 2.05653 0.00000 -0.00002 0.00000 -0.00001 2.05651 R17 2.10127 -0.00001 -0.00008 0.00003 -0.00005 2.10122 R18 2.09969 -0.00001 -0.00002 -0.00003 -0.00005 2.09965 R19 2.09680 0.00000 0.00001 -0.00002 0.00000 2.09679 R20 2.09413 0.00000 0.00000 -0.00002 -0.00002 2.09411 A1 1.91639 0.00000 -0.00013 0.00007 -0.00006 1.91633 A2 1.87775 -0.00001 -0.00006 -0.00003 -0.00009 1.87766 A3 1.69641 0.00000 0.00018 0.00002 0.00020 1.69661 A4 2.05584 0.00000 -0.00017 0.00020 0.00002 2.05586 A5 2.10888 -0.00001 -0.00004 0.00000 -0.00004 2.10884 A6 2.08862 0.00000 -0.00001 -0.00004 -0.00006 2.08856 A7 2.08568 0.00001 0.00005 0.00004 0.00010 2.08578 A8 2.08621 0.00001 0.00004 0.00001 0.00005 2.08626 A9 2.03669 -0.00002 -0.00018 -0.00001 -0.00019 2.03650 A10 2.15994 0.00001 0.00013 0.00001 0.00013 2.16007 A11 2.08046 0.00000 -0.00003 0.00000 -0.00003 2.08043 A12 2.14554 0.00000 0.00000 -0.00002 -0.00002 2.14552 A13 2.05702 0.00001 0.00003 0.00001 0.00004 2.05706 A14 2.10870 0.00000 0.00000 -0.00001 0.00000 2.10869 A15 2.08791 -0.00001 -0.00007 -0.00004 -0.00011 2.08780 A16 2.08658 0.00001 0.00007 0.00005 0.00011 2.08669 A17 2.09269 0.00000 0.00002 -0.00001 0.00001 2.09270 A18 2.09554 0.00001 0.00002 0.00006 0.00008 2.09562 A19 2.09495 -0.00001 -0.00004 -0.00005 -0.00009 2.09486 A20 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 A21 2.09716 0.00001 0.00004 0.00005 0.00008 2.09725 A22 2.09658 -0.00001 -0.00003 -0.00006 -0.00009 2.09649 A23 2.00156 -0.00001 -0.00014 0.00007 -0.00008 2.00149 A24 1.88242 0.00000 0.00000 -0.00002 -0.00001 1.88241 A25 1.78356 0.00000 0.00000 0.00000 0.00000 1.78355 A26 1.92894 -0.00001 -0.00010 -0.00002 -0.00013 1.92881 A27 1.95184 0.00000 -0.00001 -0.00004 -0.00005 1.95179 A28 1.90868 0.00001 0.00029 0.00001 0.00030 1.90898 A29 1.98429 0.00000 0.00000 0.00001 0.00001 1.98430 A30 1.87507 0.00000 -0.00006 0.00001 -0.00006 1.87501 A31 1.89575 -0.00001 -0.00013 -0.00005 -0.00018 1.89557 A32 1.91360 0.00000 -0.00005 -0.00001 -0.00005 1.91354 A33 1.93626 0.00001 0.00008 0.00004 0.00012 1.93638 A34 1.85335 0.00001 0.00018 0.00000 0.00018 1.85353 D1 -0.88374 -0.00001 -0.00007 -0.00031 -0.00038 -0.88412 D2 1.06516 -0.00001 -0.00010 -0.00031 -0.00041 1.06475 D3 1.18393 0.00000 0.00015 0.00007 0.00022 1.18414 D4 -2.97865 -0.00001 0.00004 0.00007 0.00011 -2.97854 D5 -0.98083 0.00000 0.00015 0.00004 0.00020 -0.98063 D6 -0.79643 0.00000 0.00024 -0.00001 0.00023 -0.79621 D7 1.32417 0.00000 0.00013 -0.00001 0.00012 1.32429 D8 -2.96119 0.00000 0.00024 -0.00004 0.00021 -2.96099 D9 -0.84787 0.00001 -0.00060 0.00043 -0.00016 -0.84803 D10 1.30928 -0.00001 -0.00083 0.00044 -0.00039 1.30889 D11 -2.96316 0.00001 -0.00051 0.00045 -0.00006 -2.96322 D12 -0.00374 0.00000 0.00033 0.00006 0.00038 -0.00335 D13 -3.11795 0.00001 0.00081 -0.00003 0.00078 -3.11717 D14 3.13562 0.00000 0.00035 -0.00002 0.00033 3.13595 D15 0.02141 0.00001 0.00083 -0.00011 0.00072 0.02214 D16 0.00326 0.00000 0.00004 -0.00001 0.00004 0.00330 D17 -3.14102 0.00000 0.00003 0.00002 0.00004 -3.14097 D18 -3.13610 0.00000 0.00002 0.00007 0.00009 -3.13601 D19 0.00281 0.00000 0.00001 0.00009 0.00010 0.00290 D20 0.00243 -0.00001 -0.00049 -0.00009 -0.00058 0.00184 D21 3.12357 -0.00001 -0.00064 -0.00022 -0.00086 3.12271 D22 3.11459 -0.00001 -0.00102 0.00001 -0.00101 3.11358 D23 -0.04745 -0.00001 -0.00116 -0.00012 -0.00129 -0.04874 D24 -2.93623 0.00000 0.00085 -0.00017 0.00068 -2.93555 D25 1.21486 0.00001 0.00103 -0.00019 0.00085 1.21570 D26 -0.91601 0.00000 0.00074 -0.00016 0.00059 -0.91542 D27 0.23402 0.00000 0.00136 -0.00027 0.00109 0.23511 D28 -1.89808 0.00001 0.00154 -0.00028 0.00126 -1.89682 D29 2.25424 0.00000 0.00125 -0.00025 0.00100 2.25524 D30 -0.00071 0.00001 0.00030 0.00007 0.00037 -0.00033 D31 -3.13928 0.00001 0.00035 0.00007 0.00042 -3.13886 D32 -3.12288 0.00001 0.00044 0.00020 0.00064 -3.12225 D33 0.02173 0.00001 0.00049 0.00019 0.00068 0.02241 D34 0.40361 0.00000 0.00026 0.00023 0.00049 0.40410 D35 -1.69540 0.00000 0.00037 0.00022 0.00060 -1.69480 D36 2.54627 -0.00001 0.00014 0.00020 0.00035 2.54661 D37 -2.75818 0.00000 0.00011 0.00010 0.00022 -2.75796 D38 1.42600 0.00000 0.00023 0.00009 0.00032 1.42633 D39 -0.61552 -0.00001 0.00000 0.00007 0.00007 -0.61544 D40 0.00023 0.00000 0.00007 -0.00002 0.00005 0.00027 D41 -3.13925 0.00000 0.00003 0.00001 0.00004 -3.13921 D42 3.13880 0.00000 0.00002 -0.00002 0.00000 3.13880 D43 -0.00067 0.00000 -0.00002 0.00001 -0.00001 -0.00068 D44 -0.00148 0.00000 -0.00024 -0.00001 -0.00025 -0.00174 D45 -3.14040 0.00000 -0.00023 -0.00003 -0.00026 -3.14066 D46 3.13799 0.00000 -0.00020 -0.00005 -0.00025 3.13774 D47 -0.00092 0.00000 -0.00019 -0.00007 -0.00025 -0.00117 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002264 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-5.878897D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.207701 -0.063734 0.377139 2 8 0 -2.307918 -0.439820 -1.034171 3 8 0 -1.570575 1.493053 0.509874 4 6 0 2.008113 1.128826 -0.479305 5 6 0 0.730088 0.767722 -0.016622 6 6 0 0.531962 -0.502580 0.549477 7 6 0 1.621793 -1.390420 0.644256 8 6 0 2.884494 -1.022285 0.184518 9 6 0 3.080090 0.244056 -0.379433 10 1 0 2.163060 2.111813 -0.923685 11 1 0 1.475402 -2.377686 1.079499 12 1 0 3.717700 -1.718908 0.261768 13 1 0 4.064653 0.534943 -0.740445 14 6 0 -0.366759 1.782159 -0.200070 15 1 0 -0.623121 1.888412 -1.276800 16 1 0 -0.084404 2.774894 0.211346 17 6 0 -0.783472 -0.954873 1.084689 18 1 0 -0.810316 -0.805030 2.183772 19 1 0 -0.927114 -2.040830 0.917130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463995 0.000000 3 O 1.687345 2.581424 0.000000 4 C 4.464167 4.625651 3.730703 0.000000 5 C 3.078470 3.423894 2.469080 1.406349 0.000000 6 C 2.779935 3.252200 2.899100 2.428765 1.404773 7 C 4.061585 4.377601 4.303916 2.785360 2.426823 8 C 5.185208 5.365223 5.126444 2.415778 2.808210 9 C 5.350502 5.470558 4.896891 1.393530 2.434823 10 H 5.052594 5.149047 4.046973 1.089838 2.163967 11 H 4.406011 4.747256 4.958334 3.874181 3.413292 12 H 6.153316 6.294728 6.192262 3.403155 3.897005 13 H 6.399206 6.453380 5.851245 2.156443 3.420150 14 C 2.670123 3.066108 1.427157 2.478877 1.505261 15 H 3.009532 2.884107 2.060626 2.852431 2.162214 16 H 3.548759 4.102404 1.985181 2.750485 2.178098 17 C 1.822960 2.660599 2.634821 3.818484 2.543832 18 H 2.401277 3.568102 2.942978 4.333050 3.112576 19 H 2.416692 2.877053 3.615000 4.540078 3.392075 6 7 8 9 10 6 C 0.000000 7 C 1.408891 0.000000 8 C 2.436739 1.393304 0.000000 9 C 2.813058 2.417867 1.399971 0.000000 10 H 3.415514 3.875183 3.401640 2.150737 0.000000 11 H 2.164954 1.088835 2.150266 3.402505 4.963993 12 H 3.422157 2.155696 1.088799 2.161230 4.300771 13 H 3.901315 3.404701 2.161780 1.088260 2.477126 14 C 2.567012 3.838291 4.310854 3.778716 2.651844 15 H 3.222785 4.413709 4.786540 4.150053 2.817340 16 H 3.352025 4.521986 4.820129 4.094897 2.603664 17 C 1.490432 2.483744 3.777411 4.302115 4.703210 18 H 2.136377 2.937336 4.206642 4.775548 5.196656 19 H 2.151810 2.644697 4.012794 4.791603 5.493835 11 12 13 14 15 11 H 0.000000 12 H 2.476000 0.000000 13 H 4.301143 2.490914 0.000000 14 C 4.726009 5.399404 4.635188 0.000000 15 H 5.306179 5.850015 4.908643 1.111917 0.000000 16 H 5.453051 5.886662 4.810193 1.111086 1.814014 17 C 2.669633 4.639127 5.390268 3.052146 3.699542 18 H 2.986163 5.003219 5.840539 3.545841 4.389217 19 H 2.431444 4.701854 5.856612 4.022111 4.510508 16 17 18 19 16 H 0.000000 17 C 3.893916 0.000000 18 H 4.151298 1.109575 0.000000 19 H 4.939584 1.108157 1.773478 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 16 0 2.201786 -0.385718 -0.059615 2 8 0 2.225408 -0.318730 1.402656 3 8 0 1.707565 1.098608 -0.691798 4 6 0 -1.917912 1.319787 0.159753 5 6 0 -0.662761 0.741095 -0.100108 6 6 0 -0.559173 -0.652442 -0.244022 7 6 0 -1.719024 -1.443639 -0.126861 8 6 0 -2.958213 -0.860306 0.128929 9 6 0 -3.059562 0.528629 0.272135 10 1 0 -1.999891 2.400190 0.277039 11 1 0 -1.646219 -2.524678 -0.234637 12 1 0 -3.846365 -1.483601 0.219334 13 1 0 -4.025535 0.987894 0.472840 14 6 0 0.512424 1.679051 -0.170741 15 1 0 0.743948 2.090089 0.836137 16 1 0 0.330687 2.516531 -0.877924 17 6 0 0.727481 -1.342633 -0.543269 18 1 0 0.801019 -1.538338 -1.632970 19 1 0 0.770432 -2.332891 -0.047733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489147 0.7369045 0.6155808 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 343.1214030340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 -0.000014 -0.000019 Ang= -0.01 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) = -0.780082599111E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9977 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 16 0.000006852 0.000018002 0.000000480 2 8 -0.000000736 0.000002147 0.000003286 3 8 0.000001207 -0.000020234 -0.000014666 4 6 0.000024295 -0.000004647 -0.000006587 5 6 -0.000016126 -0.000004717 -0.000002743 6 6 -0.000000631 0.000014439 -0.000004870 7 6 0.000020840 -0.000005900 -0.000003603 8 6 -0.000013493 -0.000020074 0.000014359 9 6 -0.000008085 0.000026719 -0.000008371 10 1 -0.000002265 0.000000771 0.000001933 11 1 -0.000004570 0.000000242 -0.000001285 12 1 0.000002720 0.000002025 -0.000002785 13 1 0.000003023 -0.000002558 0.000002916 14 6 -0.000002084 -0.000002283 0.000021998 15 1 -0.000001005 -0.000002575 0.000000335 16 1 -0.000003185 -0.000003207 -0.000003950 17 6 -0.000008157 0.000000624 0.000002295 18 1 0.000002985 0.000000256 -0.000001153 19 1 -0.000001585 0.000000967 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026719 RMS 0.000009383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023217 RMS 0.000004714 Search for a local minimum. Step number 18 out of a maximum of 111 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 11 12 13 14 15 16 17 18 DE= -9.66D-08 DEPred=-5.88D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 3.75D-03 DXMaxT set to 3.68D-01 ITU= 0 0 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00330 0.00988 0.01608 0.01749 Eigenvalues --- 0.01971 0.02071 0.02118 0.02125 0.02132 Eigenvalues --- 0.02555 0.04458 0.05536 0.06015 0.06600 Eigenvalues --- 0.07001 0.10215 0.10942 0.11688 0.12138 Eigenvalues --- 0.12759 0.15711 0.16002 0.16006 0.16019 Eigenvalues --- 0.19660 0.21669 0.21999 0.22282 0.22791 Eigenvalues --- 0.23691 0.24632 0.29670 0.32325 0.32722 Eigenvalues --- 0.32955 0.33213 0.34416 0.34884 0.34938 Eigenvalues --- 0.35004 0.35083 0.38503 0.38914 0.41898 Eigenvalues --- 0.43141 0.45801 0.46147 0.46952 0.60840 Eigenvalues --- 0.90731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.12621355D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33099 -0.38442 0.01474 0.06573 -0.02704 Iteration 1 RMS(Cart)= 0.00026342 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76655 0.00000 -0.00002 0.00000 -0.00002 2.76653 R2 3.18862 -0.00002 0.00000 -0.00009 -0.00009 3.18853 R3 3.44490 0.00000 0.00001 0.00001 0.00002 3.44491 R4 2.69694 -0.00001 0.00000 -0.00002 -0.00001 2.69692 R5 2.65761 0.00001 0.00003 0.00003 0.00006 2.65767 R6 2.63339 -0.00001 -0.00002 -0.00002 -0.00005 2.63334 R7 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05949 R8 2.65464 -0.00001 -0.00003 -0.00001 -0.00004 2.65460 R9 2.84453 -0.00001 0.00001 -0.00001 0.00000 2.84453 R10 2.66242 0.00001 0.00003 0.00000 0.00003 2.66245 R11 2.81651 0.00001 0.00001 -0.00001 -0.00001 2.81650 R12 2.63296 -0.00001 -0.00003 -0.00002 -0.00005 2.63291 R13 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R14 2.64556 0.00002 0.00003 0.00003 0.00006 2.64562 R15 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R16 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R17 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 R18 2.09965 -0.00001 -0.00002 0.00000 -0.00002 2.09963 R19 2.09679 0.00000 0.00000 0.00000 -0.00001 2.09679 R20 2.09411 0.00000 -0.00001 -0.00001 -0.00002 2.09409 A1 1.91633 0.00000 -0.00006 0.00009 0.00004 1.91636 A2 1.87766 0.00000 0.00002 0.00000 0.00002 1.87768 A3 1.69661 0.00000 0.00001 -0.00002 -0.00001 1.69660 A4 2.05586 0.00001 0.00000 0.00012 0.00012 2.05598 A5 2.10884 0.00000 -0.00001 0.00000 -0.00001 2.10883 A6 2.08856 0.00000 -0.00001 -0.00001 -0.00002 2.08854 A7 2.08578 0.00000 0.00003 0.00001 0.00004 2.08582 A8 2.08626 0.00000 0.00001 -0.00001 0.00000 2.08626 A9 2.03650 0.00000 -0.00002 0.00001 -0.00001 2.03649 A10 2.16007 -0.00001 0.00001 0.00000 0.00001 2.16008 A11 2.08043 0.00000 0.00000 0.00001 0.00002 2.08044 A12 2.14552 0.00000 -0.00003 -0.00001 -0.00004 2.14548 A13 2.05706 0.00000 0.00003 0.00000 0.00003 2.05708 A14 2.10869 0.00000 -0.00001 -0.00001 -0.00001 2.10868 A15 2.08780 0.00000 -0.00003 -0.00002 -0.00004 2.08775 A16 2.08669 0.00001 0.00003 0.00002 0.00006 2.08675 A17 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A18 2.09562 0.00000 0.00002 0.00002 0.00004 2.09566 A19 2.09486 0.00000 -0.00003 -0.00002 -0.00005 2.09481 A20 2.08944 0.00000 0.00001 0.00000 0.00001 2.08945 A21 2.09725 0.00000 0.00002 0.00002 0.00004 2.09729 A22 2.09649 0.00000 -0.00003 -0.00002 -0.00005 2.09644 A23 2.00149 0.00001 0.00003 0.00005 0.00008 2.00157 A24 1.88241 0.00000 -0.00001 -0.00007 -0.00008 1.88233 A25 1.78355 0.00000 0.00000 0.00001 0.00000 1.78356 A26 1.92881 0.00000 -0.00005 0.00000 -0.00005 1.92876 A27 1.95179 0.00000 -0.00001 0.00003 0.00002 1.95181 A28 1.90898 0.00000 0.00005 -0.00002 0.00003 1.90902 A29 1.98430 0.00000 0.00001 -0.00005 -0.00005 1.98424 A30 1.87501 0.00000 0.00000 0.00001 0.00001 1.87503 A31 1.89557 0.00000 -0.00003 0.00003 0.00001 1.89557 A32 1.91354 0.00000 -0.00004 0.00000 -0.00004 1.91350 A33 1.93638 0.00000 0.00004 0.00002 0.00007 1.93644 A34 1.85353 0.00000 0.00002 0.00000 0.00001 1.85354 D1 -0.88412 0.00000 -0.00008 -0.00013 -0.00020 -0.88432 D2 1.06475 0.00000 -0.00006 -0.00011 -0.00018 1.06458 D3 1.18414 0.00000 -0.00013 -0.00011 -0.00024 1.18391 D4 -2.97854 0.00000 -0.00018 -0.00014 -0.00032 -2.97886 D5 -0.98063 0.00000 -0.00017 -0.00012 -0.00029 -0.98093 D6 -0.79621 0.00000 -0.00008 -0.00020 -0.00028 -0.79649 D7 1.32429 0.00000 -0.00013 -0.00023 -0.00036 1.32393 D8 -2.96099 0.00000 -0.00012 -0.00022 -0.00033 -2.96132 D9 -0.84803 0.00000 0.00002 0.00041 0.00043 -0.84760 D10 1.30889 0.00000 -0.00004 0.00039 0.00035 1.30924 D11 -2.96322 0.00000 0.00002 0.00034 0.00036 -2.96287 D12 -0.00335 0.00000 0.00009 -0.00004 0.00005 -0.00330 D13 -3.11717 0.00000 0.00012 -0.00007 0.00005 -3.11712 D14 3.13595 0.00000 0.00008 0.00003 0.00011 3.13607 D15 0.02214 0.00000 0.00011 0.00000 0.00011 0.02224 D16 0.00330 0.00000 0.00002 0.00007 0.00009 0.00339 D17 -3.14097 0.00000 0.00003 0.00006 0.00009 -3.14088 D18 -3.13601 0.00000 0.00003 0.00001 0.00003 -3.13598 D19 0.00290 0.00000 0.00004 -0.00001 0.00003 0.00293 D20 0.00184 0.00000 -0.00015 -0.00003 -0.00018 0.00166 D21 3.12271 0.00000 -0.00026 0.00000 -0.00026 3.12245 D22 3.11358 0.00000 -0.00018 0.00001 -0.00018 3.11340 D23 -0.04874 0.00000 -0.00029 0.00003 -0.00026 -0.04900 D24 -2.93555 0.00000 0.00013 -0.00038 -0.00025 -2.93580 D25 1.21570 0.00000 0.00016 -0.00032 -0.00016 1.21554 D26 -0.91542 0.00000 0.00014 -0.00032 -0.00018 -0.91560 D27 0.23511 0.00000 0.00016 -0.00042 -0.00026 0.23485 D28 -1.89682 0.00000 0.00019 -0.00036 -0.00017 -1.89699 D29 2.25524 0.00000 0.00017 -0.00035 -0.00018 2.25506 D30 -0.00033 0.00000 0.00011 0.00006 0.00017 -0.00016 D31 -3.13886 0.00000 0.00011 0.00005 0.00016 -3.13870 D32 -3.12225 0.00000 0.00022 0.00003 0.00025 -3.12200 D33 0.02241 0.00000 0.00022 0.00002 0.00024 0.02265 D34 0.40410 0.00000 0.00023 0.00027 0.00050 0.40460 D35 -1.69480 0.00000 0.00026 0.00029 0.00055 -1.69425 D36 2.54661 0.00000 0.00024 0.00029 0.00052 2.54714 D37 -2.75796 0.00000 0.00013 0.00030 0.00042 -2.75754 D38 1.42633 0.00000 0.00015 0.00032 0.00047 1.42680 D39 -0.61544 0.00000 0.00013 0.00032 0.00044 -0.61500 D40 0.00027 0.00000 -0.00001 -0.00002 -0.00003 0.00025 D41 -3.13921 0.00000 0.00001 -0.00003 -0.00002 -3.13923 D42 3.13880 0.00000 -0.00001 -0.00001 -0.00002 3.13878 D43 -0.00068 0.00000 0.00001 -0.00002 -0.00001 -0.00070 D44 -0.00174 0.00000 -0.00006 -0.00005 -0.00011 -0.00185 D45 -3.14066 0.00000 -0.00007 -0.00003 -0.00011 -3.14076 D46 3.13774 0.00000 -0.00007 -0.00004 -0.00011 3.13764 D47 -0.00117 0.00000 -0.00008 -0.00002 -0.00011 -0.00128 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-6.774126D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6873 -DE/DX = 0.0 ! ! R3 R(1,17) 1.823 -DE/DX = 0.0 ! ! R4 R(3,14) 1.4272 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3935 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4048 -DE/DX = 0.0 ! ! R9 R(5,14) 1.5053 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4089 -DE/DX = 0.0 ! ! R11 R(6,17) 1.4904 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3933 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0888 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0883 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7974 -DE/DX = 0.0 ! ! A2 A(2,1,17) 107.5819 -DE/DX = 0.0 ! ! A3 A(3,1,17) 97.2087 -DE/DX = 0.0 ! ! A4 A(1,3,14) 117.7924 -DE/DX = 0.0 ! ! A5 A(5,4,9) 120.8277 -DE/DX = 0.0 ! ! A6 A(5,4,10) 119.6659 -DE/DX = 0.0 ! ! A7 A(9,4,10) 119.5063 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5338 -DE/DX = 0.0 ! ! A9 A(4,5,14) 116.6827 -DE/DX = 0.0 ! ! A10 A(6,5,14) 123.7629 -DE/DX = 0.0 ! ! A11 A(5,6,7) 119.1999 -DE/DX = 0.0 ! ! A12 A(5,6,17) 122.9293 -DE/DX = 0.0 ! ! A13 A(7,6,17) 117.8606 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.8192 -DE/DX = 0.0 ! ! A15 A(6,7,11) 119.622 -DE/DX = 0.0 ! ! A16 A(8,7,11) 119.5585 -DE/DX = 0.0 ! ! A17 A(7,8,9) 119.903 -DE/DX = 0.0 ! ! A18 A(7,8,12) 120.0702 -DE/DX = 0.0 ! ! A19 A(9,8,12) 120.0266 -DE/DX = 0.0 ! ! A20 A(4,9,8) 119.7162 -DE/DX = 0.0 ! ! A21 A(4,9,13) 120.1635 -DE/DX = 0.0 ! ! A22 A(8,9,13) 120.1202 -DE/DX = 0.0 ! ! A23 A(3,14,5) 114.6767 -DE/DX = 0.0 ! ! A24 A(3,14,15) 107.8539 -DE/DX = 0.0 ! ! A25 A(3,14,16) 102.1901 -DE/DX = 0.0 ! ! A26 A(5,14,15) 110.5128 -DE/DX = 0.0 ! ! A27 A(5,14,16) 111.8292 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3766 -DE/DX = 0.0 ! ! A29 A(1,17,6) 113.6918 -DE/DX = 0.0 ! ! A30 A(1,17,18) 107.4303 -DE/DX = 0.0 ! ! A31 A(1,17,19) 108.6079 -DE/DX = 0.0 ! ! A32 A(6,17,18) 109.6379 -DE/DX = 0.0 ! ! A33 A(6,17,19) 110.9461 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1993 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -50.6561 -DE/DX = 0.0 ! ! D2 D(17,1,3,14) 61.006 -DE/DX = 0.0 ! ! D3 D(2,1,17,6) 67.8465 -DE/DX = 0.0 ! ! D4 D(2,1,17,18) -170.6578 -DE/DX = 0.0 ! ! D5 D(2,1,17,19) -56.1862 -DE/DX = 0.0 ! ! D6 D(3,1,17,6) -45.6193 -DE/DX = 0.0 ! ! D7 D(3,1,17,18) 75.8764 -DE/DX = 0.0 ! ! D8 D(3,1,17,19) -169.652 -DE/DX = 0.0 ! ! D9 D(1,3,14,5) -48.5884 -DE/DX = 0.0 ! ! D10 D(1,3,14,15) 74.994 -DE/DX = 0.0 ! ! D11 D(1,3,14,16) -169.7803 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.1921 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) -178.6007 -DE/DX = 0.0 ! ! D14 D(10,4,5,6) 179.6769 -DE/DX = 0.0 ! ! D15 D(10,4,5,14) 1.2683 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.1889 -DE/DX = 0.0 ! ! D17 D(5,4,9,13) -179.9645 -DE/DX = 0.0 ! ! D18 D(10,4,9,8) -179.6803 -DE/DX = 0.0 ! ! D19 D(10,4,9,13) 0.1663 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.1056 -DE/DX = 0.0 ! ! D21 D(4,5,6,17) 178.918 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 178.3951 -DE/DX = 0.0 ! ! D23 D(14,5,6,17) -2.7925 -DE/DX = 0.0 ! ! D24 D(4,5,14,3) -168.1947 -DE/DX = 0.0 ! ! D25 D(4,5,14,15) 69.6548 -DE/DX = 0.0 ! ! D26 D(4,5,14,16) -52.4497 -DE/DX = 0.0 ! ! D27 D(6,5,14,3) 13.4708 -DE/DX = 0.0 ! ! D28 D(6,5,14,15) -108.6797 -DE/DX = 0.0 ! ! D29 D(6,5,14,16) 129.2158 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -0.0191 -DE/DX = 0.0 ! ! D31 D(5,6,7,11) -179.8433 -DE/DX = 0.0 ! ! D32 D(17,6,7,8) -178.8916 -DE/DX = 0.0 ! ! D33 D(17,6,7,11) 1.2841 -DE/DX = 0.0 ! ! D34 D(5,6,17,1) 23.153 -DE/DX = 0.0 ! ! D35 D(5,6,17,18) -97.1048 -DE/DX = 0.0 ! ! D36 D(5,6,17,19) 145.9102 -DE/DX = 0.0 ! ! D37 D(7,6,17,1) -158.0196 -DE/DX = 0.0 ! ! D38 D(7,6,17,18) 81.7226 -DE/DX = 0.0 ! ! D39 D(7,6,17,19) -35.2623 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) 0.0156 -DE/DX = 0.0 ! ! D41 D(6,7,8,12) -179.8635 -DE/DX = 0.0 ! ! D42 D(11,7,8,9) 179.84 -DE/DX = 0.0 ! ! D43 D(11,7,8,12) -0.0391 -DE/DX = 0.0 ! ! D44 D(7,8,9,4) -0.0996 -DE/DX = 0.0 ! ! D45 D(7,8,9,13) -179.9463 -DE/DX = 0.0 ! ! D46 D(12,8,9,4) 179.7795 -DE/DX = 0.0 ! ! D47 D(12,8,9,13) -0.0672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.207701 -0.063734 0.377139 2 8 0 -2.307918 -0.439820 -1.034171 3 8 0 -1.570575 1.493053 0.509874 4 6 0 2.008113 1.128826 -0.479305 5 6 0 0.730088 0.767722 -0.016622 6 6 0 0.531962 -0.502580 0.549477 7 6 0 1.621793 -1.390420 0.644256 8 6 0 2.884494 -1.022285 0.184518 9 6 0 3.080090 0.244056 -0.379433 10 1 0 2.163060 2.111813 -0.923685 11 1 0 1.475402 -2.377686 1.079499 12 1 0 3.717700 -1.718908 0.261768 13 1 0 4.064653 0.534943 -0.740445 14 6 0 -0.366759 1.782159 -0.200070 15 1 0 -0.623121 1.888412 -1.276800 16 1 0 -0.084404 2.774894 0.211346 17 6 0 -0.783472 -0.954873 1.084689 18 1 0 -0.810316 -0.805030 2.183772 19 1 0 -0.927114 -2.040830 0.917130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463995 0.000000 3 O 1.687345 2.581424 0.000000 4 C 4.464167 4.625651 3.730703 0.000000 5 C 3.078470 3.423894 2.469080 1.406349 0.000000 6 C 2.779935 3.252200 2.899100 2.428765 1.404773 7 C 4.061585 4.377601 4.303916 2.785360 2.426823 8 C 5.185208 5.365223 5.126444 2.415778 2.808210 9 C 5.350502 5.470558 4.896891 1.393530 2.434823 10 H 5.052594 5.149047 4.046973 1.089838 2.163967 11 H 4.406011 4.747256 4.958334 3.874181 3.413292 12 H 6.153316 6.294728 6.192262 3.403155 3.897005 13 H 6.399206 6.453380 5.851245 2.156443 3.420150 14 C 2.670123 3.066108 1.427157 2.478877 1.505261 15 H 3.009532 2.884107 2.060626 2.852431 2.162214 16 H 3.548759 4.102404 1.985181 2.750485 2.178098 17 C 1.822960 2.660599 2.634821 3.818484 2.543832 18 H 2.401277 3.568102 2.942978 4.333050 3.112576 19 H 2.416692 2.877053 3.615000 4.540078 3.392075 6 7 8 9 10 6 C 0.000000 7 C 1.408891 0.000000 8 C 2.436739 1.393304 0.000000 9 C 2.813058 2.417867 1.399971 0.000000 10 H 3.415514 3.875183 3.401640 2.150737 0.000000 11 H 2.164954 1.088835 2.150266 3.402505 4.963993 12 H 3.422157 2.155696 1.088799 2.161230 4.300771 13 H 3.901315 3.404701 2.161780 1.088260 2.477126 14 C 2.567012 3.838291 4.310854 3.778716 2.651844 15 H 3.222785 4.413709 4.786540 4.150053 2.817340 16 H 3.352025 4.521986 4.820129 4.094897 2.603664 17 C 1.490432 2.483744 3.777411 4.302115 4.703210 18 H 2.136377 2.937336 4.206642 4.775548 5.196656 19 H 2.151810 2.644697 4.012794 4.791603 5.493835 11 12 13 14 15 11 H 0.000000 12 H 2.476000 0.000000 13 H 4.301143 2.490914 0.000000 14 C 4.726009 5.399404 4.635188 0.000000 15 H 5.306179 5.850015 4.908643 1.111917 0.000000 16 H 5.453051 5.886662 4.810193 1.111086 1.814014 17 C 2.669633 4.639127 5.390268 3.052146 3.699542 18 H 2.986163 5.003219 5.840539 3.545841 4.389217 19 H 2.431444 4.701854 5.856612 4.022111 4.510508 16 17 18 19 16 H 0.000000 17 C 3.893916 0.000000 18 H 4.151298 1.109575 0.000000 19 H 4.939584 1.108157 1.773478 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 16 0 2.201786 -0.385718 -0.059615 2 8 0 2.225408 -0.318730 1.402656 3 8 0 1.707565 1.098608 -0.691798 4 6 0 -1.917912 1.319787 0.159753 5 6 0 -0.662761 0.741095 -0.100108 6 6 0 -0.559173 -0.652442 -0.244022 7 6 0 -1.719024 -1.443639 -0.126861 8 6 0 -2.958213 -0.860306 0.128929 9 6 0 -3.059562 0.528629 0.272135 10 1 0 -1.999891 2.400190 0.277039 11 1 0 -1.646219 -2.524678 -0.234637 12 1 0 -3.846365 -1.483601 0.219334 13 1 0 -4.025535 0.987894 0.472840 14 6 0 0.512424 1.679051 -0.170741 15 1 0 0.743948 2.090089 0.836137 16 1 0 0.330687 2.516531 -0.877924 17 6 0 0.727481 -1.342633 -0.543269 18 1 0 0.801019 -1.538338 -1.632970 19 1 0 0.770432 -2.332891 -0.047733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489147 0.7369045 0.6155808 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06582 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26676 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06582 -1.00319 -0.98080 1 1 S 1S 0.57490 -0.13885 -0.09913 0.05085 0.06383 2 1PX -0.13580 -0.02084 -0.06353 -0.10847 0.00646 3 1PY 0.07371 -0.00678 0.12807 -0.07539 0.11860 4 1PZ 0.20567 -0.10460 -0.20835 -0.14422 -0.06386 5 1D 0 0.05186 -0.02763 -0.05177 -0.03489 -0.00942 6 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00253 7 1D-1 -0.00296 0.00012 -0.01006 -0.00018 -0.01585 8 1D+2 -0.00666 0.00362 -0.00977 0.00604 -0.01816 9 1D-2 -0.00049 -0.00047 -0.01509 0.01484 -0.01173 10 2 O 1S 0.47693 -0.21005 -0.35814 -0.24801 -0.06456 11 1PX -0.03155 -0.00182 -0.00813 -0.01972 0.00555 12 1PY -0.00265 0.00495 0.03222 -0.01375 0.02037 13 1PZ -0.27575 0.09663 0.13304 0.05797 0.00457 14 3 O 1S 0.31766 0.03106 0.63198 -0.07073 0.41986 15 1PX -0.04863 -0.05270 -0.17325 0.04222 0.06530 16 1PY -0.10241 0.02504 0.02513 -0.06975 -0.07059 17 1PZ 0.11089 -0.00210 0.09462 -0.03232 0.02648 18 4 C 1S 0.04278 0.35052 -0.06846 -0.31488 -0.17521 19 1PX 0.02222 0.02264 0.05805 0.03072 -0.18250 20 1PY -0.01753 -0.12443 0.04707 0.02036 -0.03977 21 1PZ -0.00426 -0.01578 -0.00583 -0.00341 0.02525 22 5 C 1S 0.13476 0.37699 0.08389 -0.08710 -0.40042 23 1PX 0.04685 -0.08874 0.12518 0.08309 -0.03694 24 1PY -0.02767 -0.06022 0.06366 -0.18458 -0.07269 25 1PZ -0.00420 0.00774 -0.01763 -0.03347 -0.00508 26 6 C 1S 0.15949 0.36005 -0.04326 0.37761 -0.14113 27 1PX 0.05297 -0.10718 0.06752 0.08010 -0.09554 28 1PY 0.01736 0.05704 0.05008 -0.14389 -0.13096 29 1PZ 0.00121 0.01813 -0.01157 -0.03328 0.00314 30 7 C 1S 0.05637 0.33990 -0.14656 0.22394 0.23064 31 1PX 0.02784 -0.00076 0.02545 0.14497 -0.14620 32 1PY 0.02135 0.12817 -0.03650 -0.00815 0.01163 33 1PZ -0.00120 0.01067 -0.00838 -0.02596 0.02452 34 8 C 1S 0.02549 0.32915 -0.16875 -0.08303 0.39495 35 1PX 0.01644 0.10608 -0.03764 0.05666 0.02485 36 1PY 0.00578 0.07175 -0.02726 -0.10690 0.01217 37 1PZ -0.00192 -0.01119 0.00360 -0.01929 -0.00332 38 9 C 1S 0.02332 0.33003 -0.15138 -0.27942 0.21817 39 1PX 0.01519 0.11704 -0.02938 -0.05482 -0.04727 40 1PY -0.00478 -0.05081 0.03495 -0.03730 -0.14179 41 1PZ -0.00272 -0.02394 0.00789 0.00546 -0.00561 42 10 H 1S 0.01292 0.10546 -0.00932 -0.13636 -0.09346 43 11 H 1S 0.01986 0.09967 -0.04914 0.11596 0.09272 44 12 H 1S 0.00508 0.09404 -0.05572 -0.03071 0.16652 45 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08984 46 14 C 1S 0.15978 0.14892 0.36710 -0.17338 -0.25613 47 1PX 0.05353 -0.05721 0.13871 0.00997 0.20523 48 1PY -0.07904 -0.04147 -0.08327 -0.02403 -0.00149 49 1PZ -0.00716 -0.00312 -0.06326 -0.00163 -0.04566 50 15 H 1S 0.06371 0.05321 0.13147 -0.08096 -0.11103 51 16 H 1S 0.04352 0.05949 0.13820 -0.08630 -0.11712 52 17 C 1S 0.22075 0.08679 -0.01499 0.45339 -0.10456 53 1PX 0.04335 -0.08733 -0.00320 -0.09114 0.03330 54 1PY 0.07360 0.02219 0.02649 0.01805 -0.02466 55 1PZ 0.04482 -0.00091 -0.02278 0.00233 -0.01043 56 18 H 1S 0.07417 0.03834 0.00242 0.19829 -0.03805 57 19 H 1S 0.08060 0.03206 -0.02511 0.19624 -0.03724 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78518 -0.70603 1 1 S 1S -0.23114 0.01714 0.36664 0.12659 -0.26999 2 1PX 0.10941 -0.07921 -0.05871 0.00422 -0.01587 3 1PY 0.01007 -0.18425 0.05596 -0.02315 -0.07837 4 1PZ 0.17815 -0.00181 -0.13373 -0.03989 -0.01464 5 1D 0 0.03624 -0.00860 -0.02632 -0.00559 0.00675 6 1D+1 -0.01156 0.00262 0.00680 0.00200 0.00784 7 1D-1 0.01085 0.02524 -0.01421 -0.00083 -0.00017 8 1D+2 0.00790 0.02105 -0.01238 -0.00873 0.00271 9 1D-2 -0.01017 0.02358 -0.00515 0.00659 0.01475 10 2 O 1S 0.29071 -0.06048 -0.34087 -0.09744 0.30245 11 1PX 0.02054 -0.02327 -0.01835 0.00438 0.00856 12 1PY 0.00572 -0.03952 0.01438 -0.01009 -0.03454 13 1PZ -0.00463 0.00242 -0.09485 -0.03717 0.17967 14 3 O 1S -0.05568 -0.26167 -0.17260 0.02041 0.22708 15 1PX -0.13410 -0.17678 0.12975 0.05776 0.00491 16 1PY 0.18878 0.14536 -0.27957 -0.01301 0.07405 17 1PZ 0.02182 0.01939 0.03758 0.00462 -0.16491 18 4 C 1S -0.30932 -0.14317 -0.11098 0.32577 0.10959 19 1PX 0.13417 -0.09441 0.22511 0.03825 0.24276 20 1PY 0.01747 0.04458 -0.01652 0.17713 0.00784 21 1PZ -0.01980 0.02019 -0.03307 0.01074 -0.05330 22 5 C 1S 0.03935 -0.16132 0.23352 -0.15101 0.17306 23 1PX 0.12421 0.18611 0.04460 -0.16049 -0.14672 24 1PY -0.01202 0.16723 0.06158 0.30386 0.07640 25 1PZ -0.02027 -0.01270 0.01568 0.05686 -0.00954 26 6 C 1S 0.09522 -0.20256 -0.15163 -0.24698 -0.13559 27 1PX -0.15676 0.17949 -0.01732 -0.10860 0.12452 28 1PY -0.02401 -0.10233 0.20919 -0.26028 0.11075 29 1PZ 0.02595 -0.03978 0.03571 -0.00275 -0.04642 30 7 C 1S 0.35179 -0.09064 -0.01118 0.33027 -0.15382 31 1PX -0.04399 -0.14609 -0.23186 -0.05523 -0.21925 32 1PY 0.00383 -0.06533 0.01937 -0.17905 -0.00435 33 1PZ 0.00777 0.01799 0.04309 -0.00651 0.02356 34 8 C 1S 0.15421 0.27747 0.24149 -0.07828 0.20995 35 1PX 0.10784 -0.12864 -0.00817 0.17040 -0.08505 36 1PY -0.17454 0.04809 -0.11568 -0.22937 -0.11943 37 1PZ -0.03355 0.02523 -0.00832 -0.04834 -0.00196 38 9 C 1S -0.30399 0.20397 -0.19994 -0.18957 -0.19938 39 1PX -0.04542 -0.12797 -0.01359 0.14635 0.07442 40 1PY -0.14223 -0.12142 -0.18578 0.18244 -0.14809 41 1PZ -0.00550 0.00976 -0.01323 -0.00669 -0.03110 42 10 H 1S -0.13636 -0.03098 -0.07230 0.25043 0.03922 43 11 H 1S 0.15437 -0.00734 -0.02920 0.25347 -0.07624 44 12 H 1S 0.07441 0.17058 0.15000 -0.04166 0.18231 45 13 H 1S -0.14869 0.12892 -0.12961 -0.11677 -0.17516 46 14 C 1S 0.26719 0.36160 0.00279 0.05392 -0.19463 47 1PX 0.02465 -0.00768 -0.20664 -0.02030 -0.03699 48 1PY 0.02919 0.09682 -0.06651 0.12562 -0.10098 49 1PZ -0.01279 0.00911 0.09358 0.02363 -0.12236 50 15 H 1S 0.11732 0.17858 0.01144 0.06187 -0.18264 51 16 H 1S 0.12792 0.19479 -0.03873 0.07555 -0.08692 52 17 C 1S -0.26765 0.31433 -0.13770 0.06769 0.23354 53 1PX -0.10365 0.08410 0.19904 0.10282 0.03271 54 1PY -0.01931 -0.06455 0.11163 -0.13227 -0.14141 55 1PZ 0.02039 -0.02006 0.01178 -0.01812 -0.11071 56 18 H 1S -0.13195 0.16037 -0.07208 0.05888 0.19160 57 19 H 1S -0.10373 0.16858 -0.11289 0.09996 0.15514 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57236 1 1 S 1S 0.13964 -0.03122 -0.13677 -0.06122 -0.05881 2 1PX -0.01711 0.12618 -0.14341 -0.09191 -0.02793 3 1PY -0.27241 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0.00000 0.85289 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84477 52 17 C 1S 0.00000 1.13369 53 1PX 0.00000 0.00000 1.11262 54 1PY 0.00000 0.00000 0.00000 1.16920 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.19146 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 0.80516 57 19 H 1S 0.00000 0.80711 Gross orbital populations: 1 1 1 S 1S 1.83091 2 1PX 1.04357 3 1PY 0.76789 4 1PZ 0.78733 5 1D 0 0.08238 6 1D+1 0.10892 7 1D-1 0.10134 8 1D+2 0.02248 9 1D-2 0.03928 10 2 O 1S 1.88525 11 1PX 1.77374 12 1PY 1.70568 13 1PZ 1.32693 14 3 O 1S 1.86814 15 1PX 1.47885 16 1PY 1.52049 17 1PZ 1.70476 18 4 C 1S 1.10518 19 1PX 0.97016 20 1PY 1.06470 21 1PZ 1.00211 22 5 C 1S 1.10259 23 1PX 0.97857 24 1PY 0.98097 25 1PZ 1.03069 26 6 C 1S 1.07825 27 1PX 0.91970 28 1PY 0.93783 29 1PZ 0.96116 30 7 C 1S 1.10919 31 1PX 0.98328 32 1PY 1.07184 33 1PZ 1.03694 34 8 C 1S 1.10460 35 1PX 1.02899 36 1PY 1.00156 37 1PZ 0.98389 38 9 C 1S 1.10439 39 1PX 1.04547 40 1PY 0.99290 41 1PZ 1.01526 42 10 H 1S 0.85236 43 11 H 1S 0.84793 44 12 H 1S 0.85440 45 13 H 1S 0.85082 46 14 C 1S 1.09747 47 1PX 0.82944 48 1PY 0.99123 49 1PZ 1.10130 50 15 H 1S 0.85289 51 16 H 1S 0.84477 52 17 C 1S 1.13369 53 1PX 1.11262 54 1PY 1.16920 55 1PZ 1.19146 56 18 H 1S 0.80516 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.784092 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.691601 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572238 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.092828 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.896929 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201252 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.119035 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.158017 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852359 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847930 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854402 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019438 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844774 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606973 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805164 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807106 Mulliken charges: 1 1 S 1.215908 2 O -0.691601 3 O -0.572238 4 C -0.142151 5 C -0.092828 6 C 0.103071 7 C -0.201252 8 C -0.119035 9 C -0.158017 10 H 0.147641 11 H 0.152070 12 H 0.145598 13 H 0.149182 14 C -0.019438 15 H 0.147107 16 H 0.155226 17 C -0.606973 18 H 0.194836 19 H 0.192894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.215908 2 O -0.691601 3 O -0.572238 4 C 0.005490 5 C -0.092828 6 C 0.103071 7 C -0.049182 8 C 0.026563 9 C -0.008835 14 C 0.282895 17 C -0.219243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4434 Y= -0.9245 Z= -2.6657 Tot= 3.1693 N-N= 3.431214030340D+02 E-N=-6.145735449059D+02 KE=-3.440776316273D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938716 2 O -1.103581 -1.089005 3 O -1.065824 -0.917324 4 O -1.003188 -0.996264 5 O -0.980795 -0.942765 6 O -0.920400 -0.884439 7 O -0.861081 -0.837743 8 O -0.810160 -0.726932 9 O -0.785178 -0.775387 10 O -0.706034 -0.673634 11 O -0.649439 -0.581841 12 O -0.616403 -0.549620 13 O -0.590198 -0.545419 14 O -0.587716 -0.554700 15 O -0.572364 -0.572012 16 O -0.545476 -0.494928 17 O -0.535340 -0.463297 18 O -0.526532 -0.505359 19 O -0.515151 -0.451722 20 O -0.487803 -0.437024 21 O -0.474601 -0.430469 22 O -0.468028 -0.415076 23 O -0.450901 -0.407593 24 O -0.445703 -0.378352 25 O -0.409663 -0.292049 26 O -0.396674 -0.290044 27 O -0.359019 -0.392931 28 O -0.348018 -0.387037 29 O -0.328892 -0.272199 30 V 0.004049 -0.286042 31 V 0.005495 -0.279952 32 V 0.010268 -0.112223 33 V 0.026757 -0.144397 34 V 0.049451 -0.127067 35 V 0.090077 -0.244025 36 V 0.111615 -0.130446 37 V 0.123301 -0.211525 38 V 0.137213 -0.203390 39 V 0.161656 -0.226172 40 V 0.170552 -0.208465 41 V 0.174436 -0.172406 42 V 0.178259 -0.223168 43 V 0.180080 -0.226239 44 V 0.185537 -0.201724 45 V 0.192962 -0.249403 46 V 0.200422 -0.249350 47 V 0.202213 -0.237017 48 V 0.206763 -0.196492 49 V 0.209259 -0.238049 50 V 0.210859 -0.180565 51 V 0.216941 -0.144668 52 V 0.220321 -0.229987 53 V 0.222540 -0.228572 54 V 0.226300 -0.190813 55 V 0.228744 -0.122978 56 V 0.233982 -0.106289 57 V 0.266758 -0.032233 Total kinetic energy from orbitals=-3.440776316273D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|LH3115|20-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|S,-2.2077012777,-0.0637341775,0.37 7139273|O,-2.3079184605,-0.439820145,-1.0341714883|O,-1.570575477,1.49 30527374,0.5098735827|C,2.008112777,1.1288255927,-0.4793051733|C,0.730 0883786,0.7677215887,-0.0166223482|C,0.5319620369,-0.5025795355,0.5494 773883|C,1.6217931367,-1.3904197254,0.6442558941|C,2.8844941495,-1.022 2851235,0.1845175572|C,3.0800897285,0.2440562698,-0.3794326988|H,2.163 0600187,2.1118133575,-0.9236848078|H,1.4754017336,-2.3776864231,1.0794 985643|H,3.7177001507,-1.7189078033,0.2617683753|H,4.0646531298,0.5349 434972,-0.7404452232|C,-0.3667589023,1.7821586678,-0.2000695363|H,-0.6 231211235,1.8884117316,-1.2767996215|H,-0.0844038827,2.774894313,0.211 3463334|C,-0.7834721897,-0.9548725153,1.0846894743|H,-0.8103158445,-0. 8050303753,2.1837722809|H,-0.9271140822,-2.0408299318,0.917130174||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=3.754e-009|RMSF=9.3 83e-006|Dipole=0.5970972,-0.0780781,1.0918315|PG=C01 [X(C8H8O2S1)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:59:52 2018. 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.2077012777,-0.0637341775,0.377139273 O,0,-2.3079184605,-0.439820145,-1.0341714883 O,0,-1.570575477,1.4930527374,0.5098735827 C,0,2.008112777,1.1288255927,-0.4793051733 C,0,0.7300883786,0.7677215887,-0.0166223482 C,0,0.5319620369,-0.5025795355,0.5494773883 C,0,1.6217931367,-1.3904197254,0.6442558941 C,0,2.8844941495,-1.0222851235,0.1845175572 C,0,3.0800897285,0.2440562698,-0.3794326988 H,0,2.1630600187,2.1118133575,-0.9236848078 H,0,1.4754017336,-2.3776864231,1.0794985643 H,0,3.7177001507,-1.7189078033,0.2617683753 H,0,4.0646531298,0.5349434972,-0.7404452232 C,0,-0.3667589023,1.7821586678,-0.2000695363 H,0,-0.6231211235,1.8884117316,-1.2767996215 H,0,-0.0844038827,2.774894313,0.2113463334 C,0,-0.7834721897,-0.9548725153,1.0846894743 H,0,-0.8103158445,-0.8050303753,2.1837722809 H,0,-0.9271140822,-2.0408299318,0.917130174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6873 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.823 calculate D2E/DX2 analytically ! ! R4 R(3,14) 1.4272 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3935 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4048 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4089 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.4904 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3933 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0888 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.7974 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 107.5819 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 97.2087 calculate D2E/DX2 analytically ! ! A4 A(1,3,14) 117.7924 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 120.8277 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 119.6659 calculate D2E/DX2 analytically ! ! A7 A(9,4,10) 119.5063 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 119.5338 calculate D2E/DX2 analytically ! ! A9 A(4,5,14) 116.6827 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 123.7629 calculate D2E/DX2 analytically ! ! A11 A(5,6,7) 119.1999 calculate D2E/DX2 analytically ! ! A12 A(5,6,17) 122.9293 calculate D2E/DX2 analytically ! ! A13 A(7,6,17) 117.8606 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 120.8192 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 119.622 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 119.5585 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 119.903 calculate D2E/DX2 analytically ! ! A18 A(7,8,12) 120.0702 calculate D2E/DX2 analytically ! ! A19 A(9,8,12) 120.0266 calculate D2E/DX2 analytically ! ! A20 A(4,9,8) 119.7162 calculate D2E/DX2 analytically ! ! A21 A(4,9,13) 120.1635 calculate D2E/DX2 analytically ! ! A22 A(8,9,13) 120.1202 calculate D2E/DX2 analytically ! ! A23 A(3,14,5) 114.6767 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 107.8539 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 102.1901 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 110.5128 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 111.8292 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3766 calculate D2E/DX2 analytically ! ! A29 A(1,17,6) 113.6918 calculate D2E/DX2 analytically ! ! A30 A(1,17,18) 107.4303 calculate D2E/DX2 analytically ! ! A31 A(1,17,19) 108.6079 calculate D2E/DX2 analytically ! ! A32 A(6,17,18) 109.6379 calculate D2E/DX2 analytically ! ! A33 A(6,17,19) 110.9461 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1993 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -50.6561 calculate D2E/DX2 analytically ! ! D2 D(17,1,3,14) 61.006 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,6) 67.8465 calculate D2E/DX2 analytically ! ! D4 D(2,1,17,18) -170.6578 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,19) -56.1862 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,6) -45.6193 calculate D2E/DX2 analytically ! ! D7 D(3,1,17,18) 75.8764 calculate D2E/DX2 analytically ! ! D8 D(3,1,17,19) -169.652 calculate D2E/DX2 analytically ! ! D9 D(1,3,14,5) -48.5884 calculate D2E/DX2 analytically ! ! D10 D(1,3,14,15) 74.994 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,16) -169.7803 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -0.1921 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,14) -178.6007 calculate D2E/DX2 analytically ! ! D14 D(10,4,5,6) 179.6769 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,14) 1.2683 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.1889 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,13) -179.9645 calculate D2E/DX2 analytically ! ! D18 D(10,4,9,8) -179.6803 calculate D2E/DX2 analytically ! ! D19 D(10,4,9,13) 0.1663 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,7) 0.1056 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,17) 178.918 calculate D2E/DX2 analytically ! ! D22 D(14,5,6,7) 178.3951 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,17) -2.7925 calculate D2E/DX2 analytically ! ! D24 D(4,5,14,3) -168.1947 calculate D2E/DX2 analytically ! ! D25 D(4,5,14,15) 69.6548 calculate D2E/DX2 analytically ! ! D26 D(4,5,14,16) -52.4497 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,3) 13.4708 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,15) -108.6797 calculate D2E/DX2 analytically ! ! D29 D(6,5,14,16) 129.2158 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -0.0191 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,11) -179.8433 calculate D2E/DX2 analytically ! ! D32 D(17,6,7,8) -178.8916 calculate D2E/DX2 analytically ! ! D33 D(17,6,7,11) 1.2841 calculate D2E/DX2 analytically ! ! D34 D(5,6,17,1) 23.153 calculate D2E/DX2 analytically ! ! D35 D(5,6,17,18) -97.1048 calculate D2E/DX2 analytically ! ! D36 D(5,6,17,19) 145.9102 calculate D2E/DX2 analytically ! ! D37 D(7,6,17,1) -158.0196 calculate D2E/DX2 analytically ! ! D38 D(7,6,17,18) 81.7226 calculate D2E/DX2 analytically ! ! D39 D(7,6,17,19) -35.2623 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,9) 0.0156 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,12) -179.8635 calculate D2E/DX2 analytically ! ! D42 D(11,7,8,9) 179.84 calculate D2E/DX2 analytically ! ! D43 D(11,7,8,12) -0.0391 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,4) -0.0996 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,13) -179.9463 calculate D2E/DX2 analytically ! ! D46 D(12,8,9,4) 179.7795 calculate D2E/DX2 analytically ! ! D47 D(12,8,9,13) -0.0672 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 16 0 -2.207701 -0.063734 0.377139 2 8 0 -2.307918 -0.439820 -1.034171 3 8 0 -1.570575 1.493053 0.509874 4 6 0 2.008113 1.128826 -0.479305 5 6 0 0.730088 0.767722 -0.016622 6 6 0 0.531962 -0.502580 0.549477 7 6 0 1.621793 -1.390420 0.644256 8 6 0 2.884494 -1.022285 0.184518 9 6 0 3.080090 0.244056 -0.379433 10 1 0 2.163060 2.111813 -0.923685 11 1 0 1.475402 -2.377686 1.079499 12 1 0 3.717700 -1.718908 0.261768 13 1 0 4.064653 0.534943 -0.740445 14 6 0 -0.366759 1.782159 -0.200070 15 1 0 -0.623121 1.888412 -1.276800 16 1 0 -0.084404 2.774894 0.211346 17 6 0 -0.783472 -0.954873 1.084689 18 1 0 -0.810316 -0.805030 2.183772 19 1 0 -0.927114 -2.040830 0.917130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.463995 0.000000 3 O 1.687345 2.581424 0.000000 4 C 4.464167 4.625651 3.730703 0.000000 5 C 3.078470 3.423894 2.469080 1.406349 0.000000 6 C 2.779935 3.252200 2.899100 2.428765 1.404773 7 C 4.061585 4.377601 4.303916 2.785360 2.426823 8 C 5.185208 5.365223 5.126444 2.415778 2.808210 9 C 5.350502 5.470558 4.896891 1.393530 2.434823 10 H 5.052594 5.149047 4.046973 1.089838 2.163967 11 H 4.406011 4.747256 4.958334 3.874181 3.413292 12 H 6.153316 6.294728 6.192262 3.403155 3.897005 13 H 6.399206 6.453380 5.851245 2.156443 3.420150 14 C 2.670123 3.066108 1.427157 2.478877 1.505261 15 H 3.009532 2.884107 2.060626 2.852431 2.162214 16 H 3.548759 4.102404 1.985181 2.750485 2.178098 17 C 1.822960 2.660599 2.634821 3.818484 2.543832 18 H 2.401277 3.568102 2.942978 4.333050 3.112576 19 H 2.416692 2.877053 3.615000 4.540078 3.392075 6 7 8 9 10 6 C 0.000000 7 C 1.408891 0.000000 8 C 2.436739 1.393304 0.000000 9 C 2.813058 2.417867 1.399971 0.000000 10 H 3.415514 3.875183 3.401640 2.150737 0.000000 11 H 2.164954 1.088835 2.150266 3.402505 4.963993 12 H 3.422157 2.155696 1.088799 2.161230 4.300771 13 H 3.901315 3.404701 2.161780 1.088260 2.477126 14 C 2.567012 3.838291 4.310854 3.778716 2.651844 15 H 3.222785 4.413709 4.786540 4.150053 2.817340 16 H 3.352025 4.521986 4.820129 4.094897 2.603664 17 C 1.490432 2.483744 3.777411 4.302115 4.703210 18 H 2.136377 2.937336 4.206642 4.775548 5.196656 19 H 2.151810 2.644697 4.012794 4.791603 5.493835 11 12 13 14 15 11 H 0.000000 12 H 2.476000 0.000000 13 H 4.301143 2.490914 0.000000 14 C 4.726009 5.399404 4.635188 0.000000 15 H 5.306179 5.850015 4.908643 1.111917 0.000000 16 H 5.453051 5.886662 4.810193 1.111086 1.814014 17 C 2.669633 4.639127 5.390268 3.052146 3.699542 18 H 2.986163 5.003219 5.840539 3.545841 4.389217 19 H 2.431444 4.701854 5.856612 4.022111 4.510508 16 17 18 19 16 H 0.000000 17 C 3.893916 0.000000 18 H 4.151298 1.109575 0.000000 19 H 4.939584 1.108157 1.773478 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 16 0 2.201786 -0.385718 -0.059615 2 8 0 2.225408 -0.318730 1.402656 3 8 0 1.707565 1.098608 -0.691798 4 6 0 -1.917912 1.319787 0.159753 5 6 0 -0.662761 0.741095 -0.100108 6 6 0 -0.559173 -0.652442 -0.244022 7 6 0 -1.719024 -1.443639 -0.126861 8 6 0 -2.958213 -0.860306 0.128929 9 6 0 -3.059562 0.528629 0.272135 10 1 0 -1.999891 2.400190 0.277039 11 1 0 -1.646219 -2.524678 -0.234637 12 1 0 -3.846365 -1.483601 0.219334 13 1 0 -4.025535 0.987894 0.472840 14 6 0 0.512424 1.679051 -0.170741 15 1 0 0.743948 2.090089 0.836137 16 1 0 0.330687 2.516531 -0.877924 17 6 0 0.727481 -1.342633 -0.543269 18 1 0 0.801019 -1.538338 -1.632970 19 1 0 0.770432 -2.332891 -0.047733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489147 0.7369045 0.6155808 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 4.160772711977 -0.728900492230 -0.112656100657 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 O2 Shell 2 SP 6 bf 10 - 13 4.205411960946 -0.602311666647 2.650635842607 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 O3 Shell 3 SP 6 bf 14 - 17 3.226830435898 2.076068757820 -1.307309430947 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 C4 Shell 4 SP 6 bf 18 - 21 -3.624328993161 2.494036760675 0.301888509855 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 22 - 25 -1.252436277439 1.400466834893 -0.189177291010 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 26 - 29 -1.056683001588 -1.232936973947 -0.461135434924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 -3.248484987899 -2.728082286869 -0.239733110086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -5.590213125345 -1.625742101297 0.243640801654 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 C9 Shell 9 SP 6 bf 38 - 41 -5.781734079340 0.998963387600 0.514260974498 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 H10 Shell 10 S 6 bf 42 - 42 -3.779245439118 4.535702329283 0.523527061097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 -3.110903657671 -4.770950465619 -0.443400331478 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -7.268576560259 -2.803598869935 0.414481676902 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 45 - 45 -7.607157761271 1.866849693079 0.893538439492 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 C14 Shell 14 SP 6 bf 46 - 49 0.968341746236 3.172945769094 -0.322653043194 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.405857726965 3.949695443882 1.580070743337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 0.624907629539 4.755554958006 -1.659036808678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.374739513858 -2.537207786771 -1.026629247663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.513705666408 -2.907038246880 -3.085865200497 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 1.455905057103 -4.408525315779 -0.090202217732 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 343.1214030340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_productopt_test1.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) = -0.780082599084E-01 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06582 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01027 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26676 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06582 -1.00319 -0.98080 1 1 S 1S 0.57490 -0.13885 -0.09913 0.05085 0.06383 2 1PX -0.13580 -0.02084 -0.06353 -0.10847 0.00646 3 1PY 0.07371 -0.00678 0.12807 -0.07539 0.11860 4 1PZ 0.20567 -0.10460 -0.20835 -0.14422 -0.06386 5 1D 0 0.05186 -0.02763 -0.05177 -0.03489 -0.00942 6 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00253 7 1D-1 -0.00296 0.00012 -0.01006 -0.00018 -0.01585 8 1D+2 -0.00666 0.00362 -0.00977 0.00604 -0.01816 9 1D-2 -0.00049 -0.00047 -0.01509 0.01484 -0.01173 10 2 O 1S 0.47693 -0.21005 -0.35814 -0.24801 -0.06456 11 1PX -0.03155 -0.00182 -0.00813 -0.01972 0.00555 12 1PY -0.00265 0.00495 0.03222 -0.01375 0.02037 13 1PZ -0.27575 0.09663 0.13304 0.05797 0.00457 14 3 O 1S 0.31766 0.03106 0.63198 -0.07073 0.41986 15 1PX -0.04863 -0.05270 -0.17325 0.04222 0.06530 16 1PY -0.10241 0.02504 0.02513 -0.06975 -0.07059 17 1PZ 0.11089 -0.00210 0.09462 -0.03232 0.02648 18 4 C 1S 0.04278 0.35052 -0.06846 -0.31488 -0.17521 19 1PX 0.02222 0.02264 0.05805 0.03072 -0.18250 20 1PY -0.01753 -0.12443 0.04707 0.02036 -0.03977 21 1PZ -0.00426 -0.01578 -0.00583 -0.00341 0.02525 22 5 C 1S 0.13476 0.37699 0.08389 -0.08710 -0.40042 23 1PX 0.04685 -0.08874 0.12518 0.08309 -0.03694 24 1PY -0.02767 -0.06022 0.06366 -0.18458 -0.07269 25 1PZ -0.00420 0.00774 -0.01763 -0.03347 -0.00508 26 6 C 1S 0.15949 0.36005 -0.04326 0.37761 -0.14113 27 1PX 0.05297 -0.10718 0.06752 0.08010 -0.09554 28 1PY 0.01736 0.05704 0.05008 -0.14389 -0.13096 29 1PZ 0.00121 0.01813 -0.01157 -0.03328 0.00314 30 7 C 1S 0.05637 0.33990 -0.14656 0.22394 0.23064 31 1PX 0.02784 -0.00076 0.02545 0.14497 -0.14620 32 1PY 0.02135 0.12817 -0.03650 -0.00815 0.01163 33 1PZ -0.00120 0.01067 -0.00838 -0.02596 0.02452 34 8 C 1S 0.02549 0.32915 -0.16875 -0.08303 0.39495 35 1PX 0.01644 0.10608 -0.03764 0.05666 0.02485 36 1PY 0.00578 0.07175 -0.02726 -0.10690 0.01217 37 1PZ -0.00192 -0.01119 0.00360 -0.01929 -0.00332 38 9 C 1S 0.02332 0.33003 -0.15138 -0.27942 0.21817 39 1PX 0.01519 0.11704 -0.02938 -0.05482 -0.04727 40 1PY -0.00478 -0.05081 0.03495 -0.03730 -0.14179 41 1PZ -0.00272 -0.02394 0.00789 0.00546 -0.00561 42 10 H 1S 0.01292 0.10546 -0.00932 -0.13636 -0.09346 43 11 H 1S 0.01986 0.09967 -0.04914 0.11596 0.09272 44 12 H 1S 0.00508 0.09404 -0.05572 -0.03071 0.16652 45 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08984 46 14 C 1S 0.15978 0.14892 0.36710 -0.17338 -0.25613 47 1PX 0.05353 -0.05721 0.13871 0.00997 0.20523 48 1PY -0.07904 -0.04147 -0.08327 -0.02403 -0.00149 49 1PZ -0.00716 -0.00312 -0.06326 -0.00163 -0.04566 50 15 H 1S 0.06371 0.05321 0.13147 -0.08096 -0.11103 51 16 H 1S 0.04352 0.05949 0.13820 -0.08630 -0.11712 52 17 C 1S 0.22075 0.08679 -0.01499 0.45339 -0.10456 53 1PX 0.04335 -0.08733 -0.00320 -0.09114 0.03330 54 1PY 0.07360 0.02219 0.02649 0.01805 -0.02466 55 1PZ 0.04482 -0.00091 -0.02278 0.00233 -0.01043 56 18 H 1S 0.07417 0.03834 0.00242 0.19829 -0.03805 57 19 H 1S 0.08060 0.03206 -0.02511 0.19624 -0.03724 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78518 -0.70603 1 1 S 1S -0.23114 0.01714 0.36664 0.12659 -0.26999 2 1PX 0.10941 -0.07921 -0.05871 0.00422 -0.01587 3 1PY 0.01007 -0.18425 0.05596 -0.02315 -0.07837 4 1PZ 0.17815 -0.00181 -0.13373 -0.03989 -0.01464 5 1D 0 0.03624 -0.00860 -0.02632 -0.00559 0.00675 6 1D+1 -0.01156 0.00262 0.00680 0.00200 0.00784 7 1D-1 0.01085 0.02524 -0.01421 -0.00083 -0.00017 8 1D+2 0.00790 0.02105 -0.01238 -0.00873 0.00271 9 1D-2 -0.01017 0.02358 -0.00515 0.00659 0.01475 10 2 O 1S 0.29071 -0.06048 -0.34087 -0.09744 0.30245 11 1PX 0.02054 -0.02327 -0.01835 0.00438 0.00856 12 1PY 0.00572 -0.03952 0.01438 -0.01009 -0.03454 13 1PZ -0.00463 0.00242 -0.09485 -0.03717 0.17967 14 3 O 1S -0.05568 -0.26167 -0.17260 0.02041 0.22708 15 1PX -0.13410 -0.17678 0.12975 0.05776 0.00491 16 1PY 0.18878 0.14536 -0.27957 -0.01301 0.07405 17 1PZ 0.02182 0.01939 0.03758 0.00462 -0.16491 18 4 C 1S -0.30932 -0.14317 -0.11098 0.32577 0.10959 19 1PX 0.13417 -0.09441 0.22511 0.03825 0.24276 20 1PY 0.01747 0.04458 -0.01652 0.17713 0.00784 21 1PZ -0.01980 0.02019 -0.03307 0.01074 -0.05330 22 5 C 1S 0.03935 -0.16132 0.23352 -0.15101 0.17306 23 1PX 0.12421 0.18611 0.04460 -0.16049 -0.14672 24 1PY -0.01202 0.16723 0.06158 0.30386 0.07640 25 1PZ -0.02027 -0.01270 0.01568 0.05686 -0.00954 26 6 C 1S 0.09522 -0.20256 -0.15163 -0.24698 -0.13559 27 1PX -0.15676 0.17949 -0.01732 -0.10860 0.12452 28 1PY -0.02401 -0.10233 0.20919 -0.26028 0.11075 29 1PZ 0.02595 -0.03978 0.03571 -0.00275 -0.04642 30 7 C 1S 0.35179 -0.09064 -0.01118 0.33027 -0.15382 31 1PX -0.04399 -0.14609 -0.23186 -0.05523 -0.21925 32 1PY 0.00383 -0.06533 0.01937 -0.17905 -0.00435 33 1PZ 0.00777 0.01799 0.04309 -0.00651 0.02356 34 8 C 1S 0.15421 0.27747 0.24149 -0.07828 0.20995 35 1PX 0.10784 -0.12864 -0.00817 0.17040 -0.08505 36 1PY -0.17454 0.04809 -0.11568 -0.22937 -0.11943 37 1PZ -0.03355 0.02523 -0.00832 -0.04834 -0.00196 38 9 C 1S -0.30399 0.20397 -0.19994 -0.18957 -0.19938 39 1PX -0.04542 -0.12797 -0.01359 0.14635 0.07442 40 1PY -0.14223 -0.12142 -0.18578 0.18244 -0.14809 41 1PZ -0.00550 0.00976 -0.01323 -0.00669 -0.03110 42 10 H 1S -0.13636 -0.03098 -0.07230 0.25043 0.03922 43 11 H 1S 0.15437 -0.00734 -0.02920 0.25347 -0.07624 44 12 H 1S 0.07441 0.17058 0.15000 -0.04166 0.18231 45 13 H 1S -0.14869 0.12892 -0.12961 -0.11677 -0.17516 46 14 C 1S 0.26719 0.36160 0.00279 0.05392 -0.19463 47 1PX 0.02465 -0.00768 -0.20664 -0.02030 -0.03699 48 1PY 0.02919 0.09682 -0.06651 0.12562 -0.10098 49 1PZ -0.01279 0.00911 0.09358 0.02363 -0.12236 50 15 H 1S 0.11732 0.17858 0.01144 0.06187 -0.18264 51 16 H 1S 0.12792 0.19479 -0.03873 0.07555 -0.08692 52 17 C 1S -0.26765 0.31433 -0.13770 0.06769 0.23354 53 1PX -0.10365 0.08410 0.19904 0.10282 0.03271 54 1PY -0.01931 -0.06455 0.11163 -0.13227 -0.14141 55 1PZ 0.02039 -0.02006 0.01178 -0.01812 -0.11071 56 18 H 1S -0.13195 0.16037 -0.07208 0.05888 0.19160 57 19 H 1S -0.10373 0.16858 -0.11289 0.09996 0.15514 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57236 1 1 S 1S 0.13964 -0.03122 -0.13677 -0.06122 -0.05881 2 1PX -0.01711 0.12618 -0.14341 -0.09191 -0.02793 3 1PY -0.27241 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.01526 42 10 H 1S 0.00000 0.85236 43 11 H 1S 0.00000 0.00000 0.84793 44 12 H 1S 0.00000 0.00000 0.00000 0.85440 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.85082 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.09747 47 1PX 0.00000 0.82944 48 1PY 0.00000 0.00000 0.99123 49 1PZ 0.00000 0.00000 0.00000 1.10130 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85289 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84477 52 17 C 1S 0.00000 1.13369 53 1PX 0.00000 0.00000 1.11262 54 1PY 0.00000 0.00000 0.00000 1.16920 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.19146 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 0.80516 57 19 H 1S 0.00000 0.80711 Gross orbital populations: 1 1 1 S 1S 1.83091 2 1PX 1.04357 3 1PY 0.76789 4 1PZ 0.78733 5 1D 0 0.08238 6 1D+1 0.10892 7 1D-1 0.10134 8 1D+2 0.02248 9 1D-2 0.03928 10 2 O 1S 1.88525 11 1PX 1.77374 12 1PY 1.70568 13 1PZ 1.32693 14 3 O 1S 1.86814 15 1PX 1.47885 16 1PY 1.52049 17 1PZ 1.70476 18 4 C 1S 1.10518 19 1PX 0.97016 20 1PY 1.06470 21 1PZ 1.00211 22 5 C 1S 1.10259 23 1PX 0.97857 24 1PY 0.98097 25 1PZ 1.03069 26 6 C 1S 1.07825 27 1PX 0.91970 28 1PY 0.93783 29 1PZ 0.96116 30 7 C 1S 1.10919 31 1PX 0.98328 32 1PY 1.07184 33 1PZ 1.03694 34 8 C 1S 1.10460 35 1PX 1.02899 36 1PY 1.00156 37 1PZ 0.98389 38 9 C 1S 1.10439 39 1PX 1.04547 40 1PY 0.99290 41 1PZ 1.01526 42 10 H 1S 0.85236 43 11 H 1S 0.84793 44 12 H 1S 0.85440 45 13 H 1S 0.85082 46 14 C 1S 1.09747 47 1PX 0.82944 48 1PY 0.99123 49 1PZ 1.10130 50 15 H 1S 0.85289 51 16 H 1S 0.84477 52 17 C 1S 1.13369 53 1PX 1.11262 54 1PY 1.16920 55 1PZ 1.19146 56 18 H 1S 0.80516 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.784092 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.691601 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572238 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.092828 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.896929 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.201252 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.119035 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.158017 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852359 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847930 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854402 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019438 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852893 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844774 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606973 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805164 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807106 Mulliken charges: 1 1 S 1.215908 2 O -0.691601 3 O -0.572238 4 C -0.142151 5 C -0.092828 6 C 0.103071 7 C -0.201252 8 C -0.119035 9 C -0.158017 10 H 0.147641 11 H 0.152070 12 H 0.145598 13 H 0.149182 14 C -0.019438 15 H 0.147107 16 H 0.155226 17 C -0.606973 18 H 0.194836 19 H 0.192894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.215908 2 O -0.691601 3 O -0.572238 4 C 0.005490 5 C -0.092828 6 C 0.103071 7 C -0.049182 8 C 0.026563 9 C -0.008835 14 C 0.282895 17 C -0.219243 APT charges: 1 1 S 1.564360 2 O -0.775209 3 O -0.781126 4 C -0.124406 5 C -0.109838 6 C 0.192397 7 C -0.242730 8 C -0.133469 9 C -0.241850 10 H 0.170479 11 H 0.178507 12 H 0.180704 13 H 0.188375 14 C 0.083899 15 H 0.113381 16 H 0.131730 17 C -0.813838 18 H 0.200787 19 H 0.217863 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.564360 2 O -0.775209 3 O -0.781126 4 C 0.046073 5 C -0.109838 6 C 0.192397 7 C -0.064222 8 C 0.047236 9 C -0.053476 14 C 0.329010 17 C -0.395189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4434 Y= -0.9245 Z= -2.6657 Tot= 3.1693 N-N= 3.431214030340D+02 E-N=-6.145735448932D+02 KE=-3.440776316313D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938716 2 O -1.103581 -1.089005 3 O -1.065824 -0.917324 4 O -1.003188 -0.996264 5 O -0.980795 -0.942765 6 O -0.920400 -0.884439 7 O -0.861081 -0.837743 8 O -0.810160 -0.726932 9 O -0.785178 -0.775387 10 O -0.706034 -0.673634 11 O -0.649439 -0.581841 12 O -0.616403 -0.549620 13 O -0.590198 -0.545419 14 O -0.587716 -0.554700 15 O -0.572364 -0.572012 16 O -0.545476 -0.494928 17 O -0.535340 -0.463297 18 O -0.526532 -0.505359 19 O -0.515151 -0.451722 20 O -0.487803 -0.437024 21 O -0.474601 -0.430469 22 O -0.468028 -0.415076 23 O -0.450901 -0.407593 24 O -0.445703 -0.378352 25 O -0.409663 -0.292049 26 O -0.396674 -0.290044 27 O -0.359019 -0.392931 28 O -0.348018 -0.387037 29 O -0.328892 -0.272199 30 V 0.004049 -0.286042 31 V 0.005495 -0.279952 32 V 0.010268 -0.112223 33 V 0.026757 -0.144397 34 V 0.049451 -0.127067 35 V 0.090077 -0.244025 36 V 0.111615 -0.130446 37 V 0.123301 -0.211525 38 V 0.137213 -0.203390 39 V 0.161656 -0.226172 40 V 0.170552 -0.208465 41 V 0.174436 -0.172406 42 V 0.178259 -0.223168 43 V 0.180080 -0.226239 44 V 0.185537 -0.201724 45 V 0.192962 -0.249403 46 V 0.200422 -0.249350 47 V 0.202213 -0.237017 48 V 0.206763 -0.196492 49 V 0.209259 -0.238049 50 V 0.210859 -0.180565 51 V 0.216941 -0.144668 52 V 0.220321 -0.229987 53 V 0.222540 -0.228572 54 V 0.226300 -0.190813 55 V 0.228744 -0.122978 56 V 0.233982 -0.106289 57 V 0.266758 -0.032233 Total kinetic energy from orbitals=-3.440776316313D+01 Exact polarizability: 119.849 0.599 102.526 -1.169 0.680 50.089 Approx polarizability: 87.927 -0.837 93.848 -2.987 0.612 44.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5475 -0.2146 -0.0952 0.8182 1.0598 1.7088 Low frequencies --- 27.9422 97.2552 141.3730 Diagonal vibrational polarizability: 184.5352490 48.7954257 58.8061806 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 -- 27.9418 97.2552 141.3730 Red. masses -- 4.1175 5.3592 2.9720 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7046 9.0631 11.4064 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 -0.08 -0.01 -0.02 0.03 0.01 0.02 0.03 2 8 0.25 0.06 -0.08 -0.14 0.29 0.03 0.18 -0.11 0.03 3 8 -0.08 -0.01 -0.02 -0.03 -0.10 -0.19 0.02 0.01 0.06 4 6 -0.04 0.01 -0.03 0.09 -0.03 0.24 -0.02 -0.01 0.09 5 6 -0.02 -0.01 0.09 0.05 -0.04 0.08 -0.03 0.01 -0.02 6 6 -0.03 -0.01 0.09 0.01 -0.03 -0.05 -0.03 0.01 -0.03 7 6 -0.05 0.01 -0.02 -0.04 0.01 -0.22 -0.04 0.02 -0.11 8 6 -0.07 0.03 -0.13 -0.01 0.02 -0.14 -0.04 0.00 -0.07 9 6 -0.06 0.03 -0.14 0.06 0.00 0.14 -0.02 -0.01 0.09 10 1 -0.03 0.01 -0.03 0.14 -0.05 0.42 -0.01 -0.02 0.18 11 1 -0.06 0.01 -0.02 -0.09 0.02 -0.41 -0.05 0.03 -0.21 12 1 -0.09 0.04 -0.22 -0.05 0.05 -0.29 -0.05 0.01 -0.14 13 1 -0.07 0.04 -0.22 0.09 0.00 0.27 0.00 -0.02 0.19 14 6 0.00 -0.04 0.19 0.06 -0.05 -0.01 -0.08 0.05 -0.22 15 1 0.09 -0.24 0.26 0.20 -0.10 -0.02 -0.17 0.39 -0.34 16 1 -0.01 0.11 0.37 0.00 -0.03 0.04 -0.10 -0.19 -0.50 17 6 -0.02 -0.06 0.21 0.01 -0.07 0.06 -0.01 -0.01 0.11 18 1 -0.07 -0.31 0.25 0.07 -0.17 0.08 0.04 -0.16 0.14 19 1 -0.01 0.05 0.43 -0.02 -0.02 0.16 -0.03 0.06 0.25 4 5 6 A A A Frequencies -- 225.5083 254.8574 294.4177 Red. masses -- 3.1014 3.3820 7.3318 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3616 3.3169 19.5831 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.04 -0.07 0.08 -0.03 -0.03 -0.07 2 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 0.03 0.28 -0.09 3 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 0.23 0.18 0.32 4 6 0.03 -0.01 0.16 -0.06 0.01 0.01 0.12 -0.07 0.01 5 6 0.04 -0.01 0.18 -0.06 0.02 0.00 0.06 -0.19 -0.02 6 6 0.03 -0.01 0.18 -0.05 0.02 -0.02 -0.08 -0.19 -0.01 7 6 0.04 -0.02 0.16 -0.03 0.01 0.00 -0.16 -0.08 0.05 8 6 -0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 0.06 0.00 9 6 -0.02 0.01 -0.15 -0.06 -0.01 -0.01 0.02 0.07 -0.02 10 1 0.04 -0.03 0.28 -0.07 0.01 0.02 0.24 -0.06 0.05 11 1 0.07 -0.03 0.28 -0.02 0.01 0.00 -0.27 -0.09 0.12 12 1 -0.05 0.03 -0.38 -0.04 -0.02 0.00 -0.19 0.16 -0.01 13 1 -0.06 0.02 -0.38 -0.07 -0.01 -0.03 0.07 0.19 -0.06 14 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 -0.02 15 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 -0.29 0.16 -0.05 16 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 -0.08 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 -0.04 -0.08 -0.09 18 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 -0.04 0.01 -0.10 19 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9774 393.0149 410.0966 Red. masses -- 5.8867 9.0076 2.4851 Frc consts -- 0.3985 0.8197 0.2462 IR Inten -- 20.3605 26.3033 12.1289 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 2 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 3 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 4 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 5 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 6 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 7 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 8 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 9 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 10 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 11 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 12 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 13 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 15 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 16 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 17 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 18 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 19 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0567 454.8113 568.7203 Red. masses -- 6.2507 2.7004 6.2549 Frc consts -- 0.7035 0.3291 1.1920 IR Inten -- 21.7129 1.4278 1.5864 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 0.01 -0.03 2 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 -0.03 0.00 -0.03 3 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 -0.01 -0.06 0.06 4 6 -0.07 0.07 0.06 0.01 -0.04 0.09 0.04 0.29 0.06 5 6 -0.11 -0.05 0.06 0.04 0.00 0.12 -0.14 -0.01 -0.03 6 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 -0.18 0.00 0.05 7 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 0.03 -0.31 -0.07 8 6 0.11 0.14 0.08 -0.02 -0.05 0.19 0.22 -0.02 0.00 9 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 0.25 0.03 -0.08 10 1 0.05 0.07 0.13 0.00 -0.06 0.23 0.06 0.26 0.17 11 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 0.05 -0.28 -0.11 12 1 0.17 0.06 0.25 0.04 -0.08 0.57 0.09 0.17 0.13 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 0.14 -0.14 -0.14 14 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 -0.08 -0.16 -0.02 15 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 -0.14 -0.18 0.01 16 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 -0.02 -0.15 -0.03 17 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 -0.10 0.21 0.10 18 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 -0.16 0.22 0.09 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 -0.06 0.21 0.12 13 14 15 A A A Frequencies -- 613.8775 639.2086 663.1617 Red. masses -- 6.2087 3.4220 5.8220 Frc consts -- 1.3785 0.8238 1.5085 IR Inten -- 36.0288 26.2776 68.1992 Atom AN X Y Z X Y Z X Y Z 1 16 -0.13 -0.02 0.02 -0.05 0.10 -0.01 -0.09 0.18 -0.05 2 8 0.05 -0.02 0.02 0.02 0.01 0.00 0.00 0.01 -0.05 3 8 0.21 0.17 -0.10 0.07 -0.14 0.04 0.03 -0.32 0.17 4 6 -0.18 0.07 0.07 -0.05 0.05 -0.07 0.02 -0.07 0.05 5 6 -0.17 -0.06 0.02 0.00 -0.02 0.22 0.01 0.04 -0.19 6 6 0.14 -0.03 0.09 -0.03 0.03 -0.19 0.08 0.00 0.19 7 6 0.15 0.04 -0.05 0.03 -0.01 0.08 0.02 0.10 -0.06 8 6 0.20 0.12 0.01 0.02 0.01 -0.08 -0.02 0.00 0.06 9 6 -0.19 0.10 0.02 -0.01 0.00 0.08 -0.05 -0.02 -0.05 10 1 -0.07 0.08 0.04 -0.10 0.07 -0.39 0.05 -0.09 0.32 11 1 0.02 0.05 -0.24 0.09 -0.04 0.36 -0.01 0.12 -0.34 12 1 0.28 -0.02 -0.01 0.00 0.01 -0.22 0.05 -0.09 0.12 13 1 -0.30 -0.09 -0.10 -0.02 -0.06 0.20 -0.04 0.04 -0.13 14 6 -0.03 -0.24 -0.07 0.06 -0.12 0.04 0.08 -0.08 -0.03 15 1 -0.03 -0.48 0.05 0.19 0.14 -0.10 0.03 -0.23 0.06 16 1 -0.13 -0.07 0.18 0.00 -0.32 -0.19 0.46 -0.01 -0.02 17 6 0.08 -0.08 -0.01 -0.03 0.00 -0.10 0.01 -0.03 0.02 18 1 0.05 -0.06 -0.02 0.11 -0.34 0.00 -0.12 0.21 -0.04 19 1 0.12 -0.12 -0.07 -0.06 0.15 0.23 0.17 -0.10 -0.20 16 17 18 A A A Frequencies -- 746.9396 792.7534 828.0811 Red. masses -- 4.9323 1.2670 4.6027 Frc consts -- 1.6213 0.4691 1.8596 IR Inten -- 22.7713 47.8047 13.0698 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 0.08 0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 2 8 0.02 0.01 0.06 0.00 0.00 0.01 0.01 0.00 0.01 3 8 0.03 0.03 -0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 4 6 -0.06 0.16 0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 5 6 -0.06 0.08 -0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 6 6 -0.03 0.01 0.08 0.01 0.01 -0.01 0.10 0.10 0.04 7 6 -0.03 -0.05 0.01 0.00 0.02 0.05 -0.02 0.28 0.01 8 6 0.00 -0.06 0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 9 6 0.06 -0.03 -0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 10 1 -0.17 0.15 -0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 11 1 -0.03 -0.03 -0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 12 1 -0.07 0.02 -0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 13 1 -0.03 -0.13 -0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 6 0.01 0.06 -0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 15 1 0.02 -0.06 0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 16 1 0.11 0.15 0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 17 6 -0.21 -0.38 -0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 18 1 -0.31 -0.39 -0.14 0.04 -0.16 0.01 -0.03 -0.14 -0.02 19 1 -0.22 -0.32 -0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8564 873.4665 897.5076 Red. masses -- 1.9677 2.7181 1.4064 Frc consts -- 0.8472 1.2218 0.6675 IR Inten -- 41.3153 16.6217 10.1578 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.01 0.04 0.03 0.00 0.00 0.01 0.00 2 8 0.02 0.01 0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.02 3 8 -0.03 0.00 0.00 -0.02 0.03 0.00 0.00 0.01 -0.02 4 6 0.02 -0.10 -0.05 0.06 -0.15 0.02 -0.02 0.01 -0.09 5 6 0.04 -0.03 -0.02 0.06 -0.05 -0.01 0.00 0.00 0.00 6 6 0.00 0.02 0.09 -0.02 0.09 -0.05 -0.01 0.01 -0.05 7 6 0.03 -0.01 0.02 0.06 0.09 -0.04 0.02 0.01 0.09 8 6 0.06 0.04 -0.02 0.10 0.03 -0.01 0.02 -0.01 0.06 9 6 -0.05 0.04 -0.04 -0.01 0.02 0.04 0.00 0.00 -0.03 10 1 0.16 -0.12 0.26 0.11 -0.10 -0.31 0.09 -0.05 0.53 11 1 0.00 0.02 -0.20 0.19 0.07 0.25 -0.06 0.06 -0.51 12 1 0.10 -0.01 0.11 0.16 -0.07 -0.06 -0.05 0.02 -0.43 13 1 0.03 0.03 0.32 -0.03 0.08 -0.26 0.03 -0.02 0.18 14 6 -0.02 -0.02 0.01 -0.06 -0.11 0.00 0.01 -0.03 0.06 15 1 -0.04 0.00 0.00 -0.12 -0.08 0.01 0.04 0.19 -0.05 16 1 -0.05 -0.04 -0.01 -0.16 -0.12 -0.01 -0.11 -0.19 -0.12 17 6 -0.10 0.10 -0.15 -0.22 -0.03 0.11 -0.02 -0.02 0.05 18 1 -0.38 -0.47 -0.03 -0.22 0.38 0.02 0.12 0.18 0.02 19 1 -0.02 0.33 0.40 -0.43 -0.16 -0.22 -0.12 -0.10 -0.11 22 23 24 A A A Frequencies -- 943.8613 971.1735 984.4284 Red. masses -- 1.6088 1.7347 1.7162 Frc consts -- 0.8444 0.9640 0.9799 IR Inten -- 2.2876 8.7347 0.4716 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 3 8 0.00 0.01 -0.03 0.01 -0.02 0.03 0.00 -0.01 0.01 4 6 -0.02 0.02 -0.05 0.00 0.00 -0.10 -0.01 0.00 -0.11 5 6 -0.02 0.01 -0.08 0.02 -0.01 0.12 0.01 0.00 0.06 6 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 7 6 -0.02 0.01 -0.10 -0.01 0.01 -0.09 0.01 -0.01 0.07 8 6 0.00 -0.01 0.04 0.02 0.00 0.10 -0.02 0.01 -0.13 9 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 10 1 0.03 -0.01 0.29 0.08 -0.05 0.43 0.08 -0.05 0.43 11 1 0.08 -0.04 0.47 0.06 -0.04 0.41 -0.04 0.02 -0.25 12 1 -0.04 0.01 -0.19 -0.08 0.05 -0.47 0.09 -0.04 0.52 13 1 -0.09 0.03 -0.50 0.02 0.02 0.01 -0.09 0.06 -0.58 14 6 0.04 -0.03 0.11 -0.05 0.04 -0.13 -0.02 0.01 -0.05 15 1 0.05 0.35 -0.08 -0.01 -0.38 0.08 0.01 -0.14 0.03 16 1 -0.12 -0.29 -0.22 0.10 0.33 0.25 0.03 0.12 0.09 17 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.10 -0.02 -0.04 -0.01 0.00 0.06 0.02 0.01 19 1 0.15 0.04 0.05 0.01 0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0275 1070.2426 1092.8870 Red. masses -- 2.3450 5.3080 1.7045 Frc consts -- 1.5466 3.5821 1.1995 IR Inten -- 95.2571 124.5175 39.9444 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 2 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 3 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 4 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 5 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 -0.04 0.05 0.00 6 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 7 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 8 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 9 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 10 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 11 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 12 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 15 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 16 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 17 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 18 1 0.66 -0.12 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 19 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.5174 1151.5011 1155.3945 Red. masses -- 5.7732 1.2208 1.3541 Frc consts -- 4.2251 0.9537 1.0650 IR Inten -- 37.1257 4.8570 4.0833 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.28 -0.18 -0.09 0.01 0.00 -0.05 0.01 -0.01 0.01 4 6 0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 5 6 -0.10 -0.10 -0.04 -0.01 -0.06 0.03 -0.03 0.00 -0.01 6 6 0.05 -0.09 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.01 7 6 0.02 0.11 0.01 0.00 0.04 0.00 0.05 -0.05 -0.01 8 6 0.02 0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 0.01 9 6 0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 0.05 0.02 10 1 -0.07 -0.01 -0.03 0.28 0.07 -0.01 0.39 0.09 -0.06 11 1 -0.24 0.07 0.05 -0.03 0.03 0.02 0.48 -0.02 -0.08 12 1 0.08 -0.05 -0.02 0.18 -0.30 -0.06 0.17 -0.40 -0.06 13 1 0.07 -0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 0.02 14 6 -0.33 0.26 0.15 0.00 0.04 0.03 -0.02 0.02 0.00 15 1 0.26 0.10 0.00 -0.59 0.07 0.14 0.19 -0.01 -0.04 16 1 -0.61 0.10 0.18 0.58 0.00 -0.17 -0.16 0.01 0.04 17 6 -0.09 0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.01 18 1 0.05 0.05 0.01 0.04 0.06 0.00 0.09 0.01 0.00 19 1 -0.03 0.10 0.12 0.01 0.05 0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4909 1204.4348 1234.9984 Red. masses -- 1.3676 1.1579 1.1518 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.1871 39.4114 44.0684 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 2 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 -0.01 -0.01 5 6 -0.02 0.06 0.03 0.02 0.01 0.00 -0.01 0.03 0.00 6 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 -0.01 0.01 7 6 0.02 -0.06 -0.01 -0.01 0.02 0.00 0.02 0.02 0.00 8 6 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 9 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 10 1 -0.26 -0.09 0.05 -0.05 -0.01 0.01 0.28 0.01 -0.04 11 1 0.27 -0.03 -0.05 0.27 0.04 -0.02 0.35 0.05 -0.05 12 1 -0.26 0.38 0.08 -0.06 0.12 0.02 -0.14 0.21 0.04 13 1 0.24 0.48 0.01 -0.07 -0.15 0.00 -0.19 -0.39 0.00 14 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 -0.02 0.01 0.01 15 1 -0.42 0.00 0.11 0.02 0.01 -0.01 0.04 -0.08 0.03 16 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 -0.01 -0.05 -0.07 17 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 -0.04 0.04 0.02 18 1 -0.02 -0.05 0.00 0.40 0.48 -0.09 0.24 -0.42 0.12 19 1 0.10 -0.04 -0.06 0.45 0.22 0.46 0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7030 1245.3266 1275.8005 Red. masses -- 1.1664 1.2193 1.4363 Frc consts -- 1.0613 1.1141 1.3774 IR Inten -- 19.1387 4.0782 45.6838 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 4 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 5 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 6 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.05 0.01 -0.01 7 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 8 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 9 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 10 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 11 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.32 0.00 0.05 12 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 13 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 14 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 15 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 16 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 17 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 18 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 37 38 39 A A A Frequencies -- 1282.1278 1304.2900 1347.7752 Red. masses -- 2.0765 1.3124 4.2151 Frc consts -- 2.0112 1.3155 4.5112 IR Inten -- 32.9309 16.4930 1.8475 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.01 0.00 4 6 0.03 -0.05 -0.01 -0.03 0.01 0.00 0.10 0.15 0.00 5 6 0.05 0.16 0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 6 6 -0.06 0.13 0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 7 6 -0.01 -0.06 0.00 0.05 0.00 -0.01 0.14 -0.11 -0.03 8 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 9 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 10 1 0.65 0.02 -0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 11 1 -0.60 -0.10 0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 12 1 0.06 -0.10 -0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 13 1 -0.08 -0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 6 -0.14 -0.07 0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 15 1 0.06 0.01 -0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 16 1 0.09 -0.04 -0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 17 6 0.09 -0.07 -0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 18 1 0.00 0.10 -0.04 0.12 -0.02 0.02 0.07 0.00 0.04 19 1 0.09 0.01 0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8592 1535.3887 1645.0779 Red. masses -- 4.6879 4.9087 10.4042 Frc consts -- 6.0325 6.8179 16.5895 IR Inten -- 18.4818 35.5468 0.9127 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 5 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 6 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 7 6 0.01 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 8 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.19 0.00 9 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 10 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 11 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.03 -0.04 -0.01 12 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 14 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 15 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 16 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 17 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 0.00 -0.04 43 44 45 A A A Frequencies -- 1647.6465 2647.9762 2663.5241 Red. masses -- 10.6711 1.0840 1.0861 Frc consts -- 17.0682 4.4783 4.5397 IR Inten -- 16.7607 51.2380 102.2902 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 15 1 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 0.15 0.03 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 17 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 0.06 -0.02 0.03 0.00 0.00 0.01 0.06 -0.16 -0.71 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.6059 2732.0990 2747.7594 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7578 IR Inten -- 65.5934 102.8220 26.1888 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 10 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 -0.05 0.61 0.07 11 1 0.00 0.00 0.00 -0.01 0.11 0.01 -0.02 0.35 0.04 12 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 13 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 -0.09 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 0.20 0.52 0.01 0.01 0.02 0.00 0.01 0.02 16 1 -0.15 0.62 -0.51 -0.01 0.03 -0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4872 2757.7645 2767.2962 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1836 205.9486 130.6312 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 9 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 10 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 11 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 12 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.838462449.084392931.76992 X 0.99998 0.00115 -0.00653 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14891 0.73690 0.61558 Zero-point vibrational energy 355783.5 (Joules/Mol) 85.03429 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.20 139.93 203.40 324.46 366.68 (Kelvin) 423.60 487.71 565.46 590.04 628.83 654.37 818.26 883.23 919.68 954.14 1074.68 1140.59 1191.42 1229.95 1256.72 1291.31 1358.00 1397.30 1416.37 1522.26 1539.84 1572.42 1603.54 1656.75 1662.35 1672.56 1732.91 1776.88 1787.97 1791.75 1835.59 1844.69 1876.58 1939.15 2126.31 2209.08 2366.90 2370.59 3809.84 3832.21 3901.39 3930.88 3953.41 3960.21 3967.80 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099708 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.891 Vibration 1 0.593 1.984 5.970 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137248D-45 -45.862495 -105.602298 Total V=0 0.293761D+17 16.467994 37.918959 Vib (Bot) 0.182381D-59 -59.739021 -137.554179 Vib (Bot) 1 0.741068D+01 0.869858 2.002922 Vib (Bot) 2 0.211130D+01 0.324551 0.747306 Vib (Bot) 3 0.143776D+01 0.157686 0.363085 Vib (Bot) 4 0.875099D+00 -0.057943 -0.133418 Vib (Bot) 5 0.764031D+00 -0.116889 -0.269147 Vib (Bot) 6 0.647957D+00 -0.188454 -0.433931 Vib (Bot) 7 0.548134D+00 -0.261114 -0.601236 Vib (Bot) 8 0.455817D+00 -0.341210 -0.785664 Vib (Bot) 9 0.431385D+00 -0.365135 -0.840755 Vib (Bot) 10 0.396460D+00 -0.401801 -0.925181 Vib (Bot) 11 0.375575D+00 -0.425303 -0.979296 Vib (Bot) 12 0.270959D+00 -0.567096 -1.305788 Vib (Bot) 13 0.239762D+00 -0.620219 -1.428107 Vib (V=0) 0.390364D+03 2.591469 5.967078 Vib (V=0) 1 0.792753D+01 0.899138 2.070341 Vib (V=0) 2 0.266970D+01 0.426463 0.981967 Vib (V=0) 3 0.202222D+01 0.305828 0.704195 Vib (V=0) 4 0.150787D+01 0.178363 0.410697 Vib (V=0) 5 0.141310D+01 0.150172 0.345783 Vib (V=0) 6 0.131844D+01 0.120061 0.276451 Vib (V=0) 7 0.124192D+01 0.094095 0.216661 Vib (V=0) 8 0.117659D+01 0.070624 0.162617 Vib (V=0) 9 0.116037D+01 0.064598 0.148742 Vib (V=0) 10 0.113811D+01 0.056183 0.129366 Vib (V=0) 11 0.112535D+01 0.051286 0.118090 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023052 0.053080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879045D+06 5.944011 13.686591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006852 0.000017999 0.000000476 2 8 -0.000000736 0.000002150 0.000003287 3 8 0.000001208 -0.000020235 -0.000014665 4 6 0.000024297 -0.000004647 -0.000006586 5 6 -0.000016127 -0.000004718 -0.000002743 6 6 -0.000000632 0.000014441 -0.000004870 7 6 0.000020842 -0.000005901 -0.000003603 8 6 -0.000013495 -0.000020075 0.000014360 9 6 -0.000008085 0.000026721 -0.000008371 10 1 -0.000002265 0.000000771 0.000001933 11 1 -0.000004570 0.000000242 -0.000001285 12 1 0.000002720 0.000002025 -0.000002785 13 1 0.000003023 -0.000002558 0.000002916 14 6 -0.000002085 -0.000002282 0.000021998 15 1 -0.000001005 -0.000002574 0.000000335 16 1 -0.000003185 -0.000003207 -0.000003950 17 6 -0.000008156 0.000000627 0.000002296 18 1 0.000002986 0.000000255 -0.000001153 19 1 -0.000001586 0.000000967 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026721 RMS 0.000009383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023218 RMS 0.000004714 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16008 Eigenvalues --- 0.16696 0.19257 0.20705 0.24242 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35813 0.37866 0.40881 Eigenvalues --- 0.48202 0.49702 0.52475 0.53135 0.53990 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 75.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028147 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76655 0.00000 0.00000 -0.00001 -0.00001 2.76654 R2 3.18862 -0.00002 0.00000 -0.00014 -0.00014 3.18848 R3 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R4 2.69694 -0.00001 0.00000 -0.00003 -0.00003 2.69690 R5 2.65761 0.00001 0.00000 0.00007 0.00007 2.65769 R6 2.63339 -0.00001 0.00000 -0.00007 -0.00007 2.63332 R7 2.05950 0.00000 0.00000 0.00000 0.00000 2.05949 R8 2.65464 -0.00001 0.00000 -0.00006 -0.00006 2.65458 R9 2.84453 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R10 2.66242 0.00001 0.00000 0.00006 0.00006 2.66248 R11 2.81651 0.00001 0.00000 0.00001 0.00001 2.81652 R12 2.63296 -0.00001 0.00000 -0.00007 -0.00007 2.63290 R13 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R14 2.64556 0.00002 0.00000 0.00009 0.00009 2.64565 R15 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R16 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R17 2.10122 0.00000 0.00000 0.00002 0.00002 2.10124 R18 2.09965 -0.00001 0.00000 -0.00002 -0.00002 2.09963 R19 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R20 2.09411 0.00000 0.00000 -0.00002 -0.00002 2.09409 A1 1.91633 0.00000 0.00000 0.00006 0.00006 1.91639 A2 1.87766 0.00000 0.00000 0.00002 0.00002 1.87767 A3 1.69661 0.00000 0.00000 -0.00002 -0.00002 1.69659 A4 2.05586 0.00001 0.00000 0.00016 0.00016 2.05603 A5 2.10884 0.00000 0.00000 -0.00001 -0.00001 2.10883 A6 2.08856 0.00000 0.00000 -0.00004 -0.00004 2.08852 A7 2.08578 0.00000 0.00000 0.00006 0.00006 2.08584 A8 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A9 2.03650 0.00000 0.00000 0.00001 0.00001 2.03651 A10 2.16007 -0.00001 0.00000 -0.00001 -0.00001 2.16006 A11 2.08043 0.00000 0.00000 0.00002 0.00002 2.08045 A12 2.14552 0.00000 0.00000 -0.00004 -0.00004 2.14548 A13 2.05706 0.00000 0.00000 0.00002 0.00002 2.05707 A14 2.10869 0.00000 0.00000 -0.00002 -0.00002 2.10868 A15 2.08780 0.00000 0.00000 -0.00006 -0.00006 2.08774 A16 2.08669 0.00001 0.00000 0.00007 0.00007 2.08676 A17 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A18 2.09562 0.00000 0.00000 0.00007 0.00007 2.09569 A19 2.09486 0.00000 0.00000 -0.00007 -0.00007 2.09479 A20 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A21 2.09725 0.00000 0.00000 0.00006 0.00006 2.09731 A22 2.09649 0.00000 0.00000 -0.00007 -0.00007 2.09642 A23 2.00149 0.00001 0.00000 0.00009 0.00009 2.00157 A24 1.88241 0.00000 0.00000 -0.00007 -0.00007 1.88234 A25 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A26 1.92881 0.00000 0.00000 -0.00006 -0.00006 1.92875 A27 1.95179 0.00000 0.00000 0.00004 0.00004 1.95183 A28 1.90898 0.00000 0.00000 -0.00001 -0.00001 1.90897 A29 1.98430 0.00000 0.00000 -0.00005 -0.00005 1.98425 A30 1.87501 0.00000 0.00000 0.00002 0.00002 1.87503 A31 1.89557 0.00000 0.00000 0.00002 0.00002 1.89559 A32 1.91354 0.00000 0.00000 -0.00006 -0.00006 1.91348 A33 1.93638 0.00000 0.00000 0.00007 0.00007 1.93645 A34 1.85353 0.00000 0.00000 -0.00001 -0.00001 1.85352 D1 -0.88412 0.00000 0.00000 -0.00024 -0.00024 -0.88435 D2 1.06475 0.00000 0.00000 -0.00021 -0.00021 1.06454 D3 1.18414 0.00000 0.00000 -0.00020 -0.00020 1.18395 D4 -2.97854 0.00000 0.00000 -0.00028 -0.00028 -2.97883 D5 -0.98063 0.00000 0.00000 -0.00028 -0.00028 -0.98091 D6 -0.79621 0.00000 0.00000 -0.00026 -0.00026 -0.79646 D7 1.32429 0.00000 0.00000 -0.00035 -0.00035 1.32395 D8 -2.96099 0.00000 0.00000 -0.00034 -0.00034 -2.96132 D9 -0.84803 0.00000 0.00000 0.00046 0.00046 -0.84757 D10 1.30889 0.00000 0.00000 0.00039 0.00039 1.30928 D11 -2.96322 0.00000 0.00000 0.00035 0.00035 -2.96287 D12 -0.00335 0.00000 0.00000 0.00005 0.00005 -0.00330 D13 -3.11717 0.00000 0.00000 0.00003 0.00003 -3.11714 D14 3.13595 0.00000 0.00000 0.00011 0.00011 3.13606 D15 0.02214 0.00000 0.00000 0.00008 0.00008 0.02222 D16 0.00330 0.00000 0.00000 0.00011 0.00011 0.00340 D17 -3.14097 0.00000 0.00000 0.00012 0.00012 -3.14086 D18 -3.13601 0.00000 0.00000 0.00005 0.00005 -3.13596 D19 0.00290 0.00000 0.00000 0.00006 0.00006 0.00297 D20 0.00184 0.00000 0.00000 -0.00020 -0.00020 0.00164 D21 3.12271 0.00000 0.00000 -0.00031 -0.00031 3.12240 D22 3.11358 0.00000 0.00000 -0.00018 -0.00018 3.11340 D23 -0.04874 0.00000 0.00000 -0.00028 -0.00028 -0.04902 D24 -2.93555 0.00000 0.00000 -0.00025 -0.00025 -2.93580 D25 1.21570 0.00000 0.00000 -0.00018 -0.00018 1.21553 D26 -0.91542 0.00000 0.00000 -0.00015 -0.00015 -0.91557 D27 0.23511 0.00000 0.00000 -0.00027 -0.00027 0.23484 D28 -1.89682 0.00000 0.00000 -0.00020 -0.00020 -1.89702 D29 2.25524 0.00000 0.00000 -0.00017 -0.00017 2.25507 D30 -0.00033 0.00000 0.00000 0.00020 0.00020 -0.00014 D31 -3.13886 0.00000 0.00000 0.00019 0.00019 -3.13867 D32 -3.12225 0.00000 0.00000 0.00029 0.00029 -3.12195 D33 0.02241 0.00000 0.00000 0.00029 0.00029 0.02270 D34 0.40410 0.00000 0.00000 0.00052 0.00052 0.40462 D35 -1.69480 0.00000 0.00000 0.00057 0.00057 -1.69423 D36 2.54661 0.00000 0.00000 0.00058 0.00058 2.54719 D37 -2.75796 0.00000 0.00000 0.00042 0.00042 -2.75754 D38 1.42633 0.00000 0.00000 0.00047 0.00047 1.42680 D39 -0.61544 0.00000 0.00000 0.00047 0.00047 -0.61497 D40 0.00027 0.00000 0.00000 -0.00004 -0.00004 0.00024 D41 -3.13921 0.00000 0.00000 -0.00003 -0.00003 -3.13924 D42 3.13880 0.00000 0.00000 -0.00003 -0.00003 3.13877 D43 -0.00068 0.00000 0.00000 -0.00002 -0.00002 -0.00070 D44 -0.00174 0.00000 0.00000 -0.00012 -0.00012 -0.00185 D45 -3.14066 0.00000 0.00000 -0.00013 -0.00013 -3.14078 D46 3.13774 0.00000 0.00000 -0.00013 -0.00013 3.13762 D47 -0.00117 0.00000 0.00000 -0.00014 -0.00014 -0.00131 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.100052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6873 -DE/DX = 0.0 ! ! R3 R(1,17) 1.823 -DE/DX = 0.0 ! ! R4 R(3,14) 1.4272 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3935 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4048 -DE/DX = 0.0 ! ! R9 R(5,14) 1.5053 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4089 -DE/DX = 0.0 ! ! R11 R(6,17) 1.4904 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3933 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0888 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0883 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.7974 -DE/DX = 0.0 ! ! A2 A(2,1,17) 107.5819 -DE/DX = 0.0 ! ! A3 A(3,1,17) 97.2087 -DE/DX = 0.0 ! ! A4 A(1,3,14) 117.7924 -DE/DX = 0.0 ! ! A5 A(5,4,9) 120.8277 -DE/DX = 0.0 ! ! A6 A(5,4,10) 119.6659 -DE/DX = 0.0 ! ! A7 A(9,4,10) 119.5063 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.5338 -DE/DX = 0.0 ! ! A9 A(4,5,14) 116.6827 -DE/DX = 0.0 ! ! A10 A(6,5,14) 123.7629 -DE/DX = 0.0 ! ! A11 A(5,6,7) 119.1999 -DE/DX = 0.0 ! ! A12 A(5,6,17) 122.9293 -DE/DX = 0.0 ! ! A13 A(7,6,17) 117.8606 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.8192 -DE/DX = 0.0 ! ! A15 A(6,7,11) 119.622 -DE/DX = 0.0 ! ! A16 A(8,7,11) 119.5585 -DE/DX = 0.0 ! ! A17 A(7,8,9) 119.903 -DE/DX = 0.0 ! ! A18 A(7,8,12) 120.0702 -DE/DX = 0.0 ! ! A19 A(9,8,12) 120.0266 -DE/DX = 0.0 ! ! A20 A(4,9,8) 119.7162 -DE/DX = 0.0 ! ! A21 A(4,9,13) 120.1635 -DE/DX = 0.0 ! ! A22 A(8,9,13) 120.1202 -DE/DX = 0.0 ! ! A23 A(3,14,5) 114.6767 -DE/DX = 0.0 ! ! A24 A(3,14,15) 107.8539 -DE/DX = 0.0 ! ! A25 A(3,14,16) 102.1901 -DE/DX = 0.0 ! ! A26 A(5,14,15) 110.5128 -DE/DX = 0.0 ! ! A27 A(5,14,16) 111.8292 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3766 -DE/DX = 0.0 ! ! A29 A(1,17,6) 113.6918 -DE/DX = 0.0 ! ! A30 A(1,17,18) 107.4303 -DE/DX = 0.0 ! ! A31 A(1,17,19) 108.6079 -DE/DX = 0.0 ! ! A32 A(6,17,18) 109.6379 -DE/DX = 0.0 ! ! A33 A(6,17,19) 110.9461 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1993 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -50.6561 -DE/DX = 0.0 ! ! D2 D(17,1,3,14) 61.006 -DE/DX = 0.0 ! ! D3 D(2,1,17,6) 67.8465 -DE/DX = 0.0 ! ! D4 D(2,1,17,18) -170.6578 -DE/DX = 0.0 ! ! D5 D(2,1,17,19) -56.1862 -DE/DX = 0.0 ! ! D6 D(3,1,17,6) -45.6193 -DE/DX = 0.0 ! ! D7 D(3,1,17,18) 75.8764 -DE/DX = 0.0 ! ! D8 D(3,1,17,19) -169.652 -DE/DX = 0.0 ! ! D9 D(1,3,14,5) -48.5884 -DE/DX = 0.0 ! ! D10 D(1,3,14,15) 74.994 -DE/DX = 0.0 ! ! D11 D(1,3,14,16) -169.7803 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.1921 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) -178.6007 -DE/DX = 0.0 ! ! D14 D(10,4,5,6) 179.6769 -DE/DX = 0.0 ! ! D15 D(10,4,5,14) 1.2683 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.1889 -DE/DX = 0.0 ! ! D17 D(5,4,9,13) -179.9645 -DE/DX = 0.0 ! ! D18 D(10,4,9,8) -179.6803 -DE/DX = 0.0 ! ! D19 D(10,4,9,13) 0.1663 -DE/DX = 0.0 ! ! D20 D(4,5,6,7) 0.1056 -DE/DX = 0.0 ! ! D21 D(4,5,6,17) 178.918 -DE/DX = 0.0 ! ! D22 D(14,5,6,7) 178.3951 -DE/DX = 0.0 ! ! D23 D(14,5,6,17) -2.7925 -DE/DX = 0.0 ! ! D24 D(4,5,14,3) -168.1947 -DE/DX = 0.0 ! ! D25 D(4,5,14,15) 69.6548 -DE/DX = 0.0 ! ! D26 D(4,5,14,16) -52.4497 -DE/DX = 0.0 ! ! D27 D(6,5,14,3) 13.4708 -DE/DX = 0.0 ! ! D28 D(6,5,14,15) -108.6797 -DE/DX = 0.0 ! ! D29 D(6,5,14,16) 129.2158 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -0.0191 -DE/DX = 0.0 ! ! D31 D(5,6,7,11) -179.8433 -DE/DX = 0.0 ! ! D32 D(17,6,7,8) -178.8916 -DE/DX = 0.0 ! ! D33 D(17,6,7,11) 1.2841 -DE/DX = 0.0 ! ! D34 D(5,6,17,1) 23.153 -DE/DX = 0.0 ! ! D35 D(5,6,17,18) -97.1048 -DE/DX = 0.0 ! ! D36 D(5,6,17,19) 145.9102 -DE/DX = 0.0 ! ! D37 D(7,6,17,1) -158.0196 -DE/DX = 0.0 ! ! D38 D(7,6,17,18) 81.7226 -DE/DX = 0.0 ! ! D39 D(7,6,17,19) -35.2623 -DE/DX = 0.0 ! ! D40 D(6,7,8,9) 0.0156 -DE/DX = 0.0 ! ! D41 D(6,7,8,12) -179.8635 -DE/DX = 0.0 ! ! D42 D(11,7,8,9) 179.84 -DE/DX = 0.0 ! ! D43 D(11,7,8,12) -0.0391 -DE/DX = 0.0 ! ! D44 D(7,8,9,4) -0.0996 -DE/DX = 0.0 ! ! D45 D(7,8,9,13) -179.9463 -DE/DX = 0.0 ! ! D46 D(12,8,9,4) 179.7795 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:59:56 2018.