Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.62229 -0.17028 0. C -4.65863 0.75774 0.0001 C -6.00527 0.34132 0.00011 C -6.3098 -1.0261 0.00003 C -5.24679 -1.95903 -0.00007 C -3.9208 -1.53979 -0.00009 H -7.20439 2.20288 -1.08011 H -2.58648 0.16236 -0.00001 H -4.42627 1.82238 0.00017 C -7.07262 1.44688 -0.27895 C -7.74862 -1.55103 0.52416 H -5.47286 -3.02472 -0.00013 H -3.11503 -2.27196 -0.00016 H -8.12176 -2.09135 1.41668 S -9.13998 -0.40802 -0.00039 O -10.17846 -1.38905 -0.13274 O -8.39365 0.97868 -0.00018 H -7.68296 -2.32797 -0.26312 H -6.75239 1.95903 0.65159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3911 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,8) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.4096 estimate D2E/DX2 ! ! R5 R(2,9) 1.0897 estimate D2E/DX2 ! ! R6 R(3,4) 1.4009 estimate D2E/DX2 ! ! R7 R(3,10) 1.5618 estimate D2E/DX2 ! ! R8 R(4,5) 1.4143 estimate D2E/DX2 ! ! R9 R(4,11) 1.6188 estimate D2E/DX2 ! ! R10 R(5,6) 1.3907 estimate D2E/DX2 ! ! R11 R(5,12) 1.0894 estimate D2E/DX2 ! ! R12 R(6,13) 1.0887 estimate D2E/DX2 ! ! R13 R(7,10) 1.1094 estimate D2E/DX2 ! ! R14 R(10,17) 1.429 estimate D2E/DX2 ! ! R15 R(10,19) 1.1094 estimate D2E/DX2 ! ! R16 R(11,14) 1.108 estimate D2E/DX2 ! ! R17 R(11,15) 1.8755 estimate D2E/DX2 ! ! R18 R(11,18) 1.108 estimate D2E/DX2 ! ! R19 R(15,16) 1.4347 estimate D2E/DX2 ! ! R20 R(15,17) 1.5748 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.5475 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.3526 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9735 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.532 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.4945 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.7378 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.3446 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.8447 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.716 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.6448 estimate D2E/DX2 ! ! A12 A(5,4,11) 117.0111 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1835 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.2941 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5223 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8417 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9639 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1944 estimate D2E/DX2 ! ! A19 A(3,10,7) 133.8343 estimate D2E/DX2 ! ! A20 A(3,10,17) 111.4061 estimate D2E/DX2 ! ! A21 A(3,10,19) 88.834 estimate D2E/DX2 ! ! A22 A(7,10,17) 104.7346 estimate D2E/DX2 ! ! A23 A(7,10,19) 108.9916 estimate D2E/DX2 ! ! A24 A(17,10,19) 104.7419 estimate D2E/DX2 ! ! A25 A(4,11,14) 135.9099 estimate D2E/DX2 ! ! A26 A(4,11,15) 111.7896 estimate D2E/DX2 ! ! A27 A(4,11,18) 86.8273 estimate D2E/DX2 ! ! A28 A(14,11,15) 105.8215 estimate D2E/DX2 ! ! A29 A(14,11,18) 104.4985 estimate D2E/DX2 ! ! A30 A(15,11,18) 105.8169 estimate D2E/DX2 ! ! A31 A(11,15,16) 98.3979 estimate D2E/DX2 ! ! A32 A(11,15,17) 100.6629 estimate D2E/DX2 ! ! A33 A(16,15,17) 160.9391 estimate D2E/DX2 ! ! A34 A(10,17,15) 136.602 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9998 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9999 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9997 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0001 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0002 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -168.4944 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9999 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 11.5056 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0002 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 157.8934 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 167.7159 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -34.3905 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 52.3137 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -168.652 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -63.2615 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -115.7896 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 23.2446 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 128.6352 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.9997 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -158.69 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 21.3096 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -107.8033 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 38.777 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 144.5501 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 50.4532 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -162.9666 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -57.1935 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0001 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.9996 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.0003 estimate D2E/DX2 ! ! D37 D(3,10,17,15) -28.0357 estimate D2E/DX2 ! ! D38 D(7,10,17,15) 122.6893 estimate D2E/DX2 ! ! D39 D(19,10,17,15) -122.6559 estimate D2E/DX2 ! ! D40 D(4,11,15,16) 148.2359 estimate D2E/DX2 ! ! D41 D(4,11,15,17) -31.8144 estimate D2E/DX2 ! ! D42 D(14,11,15,16) -55.2365 estimate D2E/DX2 ! ! D43 D(14,11,15,17) 124.7132 estimate D2E/DX2 ! ! D44 D(18,11,15,16) 55.2954 estimate D2E/DX2 ! ! D45 D(18,11,15,17) -124.7549 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 33.04 estimate D2E/DX2 ! ! D47 D(16,15,17,10) -147.1124 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 6 0 -3.622291 -0.170279 0.000000 2 6 0 -4.658626 0.757735 0.000099 3 6 0 -6.005274 0.341321 0.000114 4 6 0 -6.309803 -1.026101 0.000032 5 6 0 -5.246789 -1.959030 -0.000068 6 6 0 -3.920799 -1.539791 -0.000085 7 1 0 -7.204394 2.202879 -1.080112 8 1 0 -2.586485 0.162355 -0.000008 9 1 0 -4.426268 1.822384 0.000165 10 6 0 -7.072618 1.446879 -0.278951 11 6 0 -7.748618 -1.551033 0.524162 12 1 0 -5.472860 -3.024721 -0.000127 13 1 0 -3.115026 -2.271965 -0.000161 14 1 0 -8.121759 -2.091350 1.416677 15 16 0 -9.139982 -0.408021 -0.000392 16 8 0 -10.178457 -1.389054 -0.132735 17 8 0 -8.393653 0.978680 -0.000181 18 1 0 -7.682959 -2.327966 -0.263123 19 1 0 -6.752393 1.959030 0.651591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391115 0.000000 3 C 2.437282 1.409561 0.000000 4 C 2.820488 2.430732 1.400921 0.000000 5 C 2.416324 2.779703 2.422171 1.414339 0.000000 6 C 1.401667 2.413092 2.807778 2.443607 1.390687 7 H 4.430574 3.120294 2.463772 3.520414 4.724426 8 H 1.087906 2.155979 3.423470 3.908392 3.402571 9 H 2.148740 1.089710 2.164904 3.414904 3.869412 10 C 3.820702 2.525895 1.561844 2.602949 3.874486 11 C 4.382671 3.892699 2.625811 1.618782 2.588518 12 H 3.401830 3.869102 3.407888 2.166785 1.089406 13 H 2.162037 3.400262 3.896511 3.429107 2.154609 14 H 5.093398 4.702900 3.521938 2.534724 3.207823 15 S 5.522810 4.630501 3.223028 2.896884 4.190773 16 O 6.669809 5.924094 4.519658 3.887910 4.966268 17 O 4.907749 3.741556 2.471959 2.891639 4.304985 18 H 4.605852 4.328676 3.163703 1.910409 2.477950 19 H 3.841363 2.500283 1.897259 3.087300 4.247670 6 7 8 9 10 6 C 0.000000 7 H 5.094706 0.000000 8 H 2.162798 5.162891 0.000000 9 H 3.399959 3.004956 2.478003 0.000000 10 C 4.351083 1.109397 4.674740 2.687392 0.000000 11 C 3.863568 4.118462 5.464254 4.763668 3.176388 12 H 2.148002 5.611807 4.299839 4.958809 4.757328 13 H 1.088737 6.157390 2.491038 4.299192 5.437835 14 H 4.467605 5.051328 6.142104 5.566011 4.061393 15 S 5.340484 3.424776 6.578271 5.214768 2.791459 16 O 6.260879 4.758630 7.750002 6.589285 4.208341 17 O 5.133139 2.019715 5.864264 4.056104 1.429005 18 H 3.852825 4.628721 5.678467 5.282118 3.823902 19 H 4.548006 1.806256 4.583385 2.419481 1.109391 11 12 13 14 15 11 C 0.000000 12 H 2.761468 0.000000 13 H 4.718563 2.475080 0.000000 14 H 1.108043 3.145660 5.206479 0.000000 15 S 1.875507 4.504986 6.306693 2.424554 0.000000 16 O 2.522274 4.983536 7.119632 2.669065 1.434703 17 O 2.662791 4.955628 6.199242 3.392123 1.574785 18 H 1.108040 2.332203 4.575839 1.752216 2.424487 19 H 3.650924 5.186494 5.617521 4.343513 3.424703 16 17 18 19 16 O 0.000000 17 O 2.968040 0.000000 18 H 2.669469 3.392365 0.000000 19 H 4.854148 2.019808 4.481182 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.283195 0.235149 0.004643 2 6 0 2.246643 1.160292 0.074441 3 6 0 0.900092 0.744731 0.043265 4 6 0 0.595883 -0.618900 -0.059433 5 6 0 1.659115 -1.548938 -0.129602 6 6 0 2.985007 -1.130565 -0.098215 7 1 0 -0.299532 2.681828 -0.894142 8 1 0 4.318923 0.567092 0.029553 9 1 0 2.478752 2.221988 0.154402 10 6 0 -0.167527 1.867861 -0.151987 11 6 0 -0.842776 -1.182032 0.423887 12 1 0 1.433293 -2.611672 -0.209634 13 1 0 3.790951 -1.860476 -0.153280 14 1 0 -1.215733 -1.787901 1.273350 15 16 0 -2.234440 -0.003205 -0.013335 16 8 0 -3.272695 -0.971785 -0.218887 17 8 0 -1.488435 1.379747 0.090918 18 1 0 -0.776986 -1.897670 -0.419492 19 1 0 0.152637 2.308804 0.814354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3110217 0.6568036 0.5189664 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 6.204339089058 0.444367231837 0.008774401878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 4.245540255470 2.192633624423 0.140673112290 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.700928195309 1.407337681145 0.081759065361 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.126055292817 -1.169552143820 -0.112311694739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.135272297498 -2.927068217317 -0.244911729875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.640845149319 -2.136457850863 -0.185598966606 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.566033017046 5.067920715469 -1.689682976190 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 8.161581892289 1.071647850329 0.055846300410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.684163361579 4.198949044252 0.291777428286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.316581080115 3.529746478205 -0.287212935617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.592616039322 -2.233717531514 0.801030575063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.708530359965 -4.935345346607 -0.396151194646 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.163858529501 -3.515790943140 -0.289657907976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.297403288353 -3.378642433903 2.406282118840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -4.222480603115 -0.006055771537 -0.025199429842 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -6.184497054399 -1.836407595995 -0.413636869790 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.812735212589 2.607343482726 0.171810020509 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.468291169036 -3.586076245643 -0.792724923658 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 0.288442156642 4.363006977404 1.538905860127 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 336.4880049894 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) = 0.282939460464E-01 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 1.0008 ********************************************************************** 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 -- -1.12808 -1.10610 -1.07919 -0.99020 -0.97187 Alpha occ. eigenvalues -- -0.91965 -0.85598 -0.80317 -0.78314 -0.69696 Alpha occ. eigenvalues -- -0.64562 -0.61243 -0.59840 -0.57129 -0.56153 Alpha occ. eigenvalues -- -0.55362 -0.53056 -0.51224 -0.50399 -0.49596 Alpha occ. eigenvalues -- -0.47414 -0.45806 -0.44063 -0.42492 -0.40066 Alpha occ. eigenvalues -- -0.38966 -0.36016 -0.34333 -0.29842 Alpha virt. eigenvalues -- -0.02638 -0.00053 0.00111 0.04346 0.07388 Alpha virt. eigenvalues -- 0.07786 0.11348 0.11480 0.15642 0.16283 Alpha virt. eigenvalues -- 0.16608 0.17552 0.17813 0.18225 0.19301 Alpha virt. eigenvalues -- 0.19612 0.20164 0.20598 0.20721 0.21762 Alpha virt. eigenvalues -- 0.22001 0.22227 0.22546 0.29031 0.29840 Alpha virt. eigenvalues -- 0.30407 0.31434 0.32517 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12808 -1.10610 -1.07919 -0.99020 -0.97187 1 1 C 1S 0.00924 0.31704 -0.21641 -0.00221 -0.41238 2 1PX -0.00430 -0.12065 0.05999 -0.04217 0.01038 3 1PY -0.00300 -0.03255 0.03006 0.14227 0.02152 4 1PZ -0.00018 -0.00240 0.00236 0.01017 0.00165 5 2 C 1S 0.00431 0.34265 -0.15835 0.31285 -0.18060 6 1PX 0.00097 -0.04413 -0.03482 -0.11316 -0.17393 7 1PY -0.00716 -0.11511 0.07128 0.04250 0.05136 8 1PZ -0.00047 -0.00911 0.00609 0.00067 0.00351 9 3 C 1S 0.01169 0.39037 -0.01098 0.34814 0.22599 10 1PX -0.00039 0.05791 -0.13242 0.02817 -0.11245 11 1PY -0.02433 -0.06203 0.05507 0.17638 -0.10778 12 1PZ -0.00073 -0.00915 0.00094 -0.00290 -0.01028 13 4 C 1S 0.06278 0.34995 -0.05198 -0.12516 0.43130 14 1PX -0.02619 0.10105 -0.10641 -0.02548 -0.03780 15 1PY -0.01168 0.05794 0.02909 0.18444 -0.01536 16 1PZ 0.00373 0.00951 0.00626 0.00156 0.02077 17 5 C 1S 0.03162 0.31803 -0.17506 -0.34147 0.16726 18 1PX -0.01339 0.01945 -0.04869 -0.03018 -0.19886 19 1PY 0.00721 0.12115 -0.05180 -0.00716 0.02729 20 1PZ 0.00097 0.00983 -0.00342 -0.00212 0.00633 21 6 C 1S 0.01337 0.31227 -0.21846 -0.27029 -0.25066 22 1PX -0.00733 -0.09128 0.04467 0.07505 -0.09642 23 1PY 0.00186 0.08228 -0.05075 0.04958 -0.12186 24 1PZ 0.00024 0.00601 -0.00355 0.00345 -0.00793 25 7 H 1S -0.01917 0.06712 0.08904 0.14830 0.02174 26 8 H 1S 0.00209 0.09041 -0.06853 0.00131 -0.17979 27 9 H 1S -0.00111 0.10471 -0.04189 0.15482 -0.07481 28 10 C 1S -0.04446 0.21602 0.26060 0.37583 0.08604 29 1PX 0.02152 -0.00565 -0.16638 0.11235 0.09584 30 1PY -0.00737 -0.07383 -0.07683 -0.00368 -0.03065 31 1PZ -0.00645 0.03039 0.03682 0.03849 0.00556 32 11 C 1S 0.18363 0.11010 0.08988 -0.15484 0.30488 33 1PX -0.07908 0.04972 -0.03283 -0.02310 0.10310 34 1PY 0.03184 0.03132 0.04988 0.00640 -0.00490 35 1PZ -0.03361 -0.02503 -0.01362 0.02542 -0.05187 36 12 H 1S 0.01441 0.09244 -0.05128 -0.15044 0.08657 37 13 H 1S 0.00348 0.08878 -0.06914 -0.11266 -0.10844 38 14 H 1S 0.07805 0.02991 0.02779 -0.05914 0.10919 39 15 S 1S 0.55343 0.07075 0.26030 -0.12483 -0.08214 40 1PX -0.16043 0.09784 0.16498 -0.11777 0.06524 41 1PY -0.26053 0.06465 0.15872 -0.10692 -0.09794 42 1PZ -0.03509 0.00954 0.01632 -0.02483 0.01257 43 1D 0 -0.05398 -0.00535 -0.02375 0.00859 0.01419 44 1D+1 0.01986 0.00011 0.00346 0.00030 -0.00235 45 1D-1 0.01364 -0.00107 0.00063 0.00059 -0.00579 46 1D+2 0.00143 -0.00199 -0.01240 0.01638 0.01199 47 1D-2 0.07918 0.00286 0.02947 0.00039 -0.03841 48 16 O 1S 0.64515 -0.07993 -0.08069 0.17879 -0.10003 49 1PX 0.24027 -0.00774 0.01654 0.00867 -0.01008 50 1PY 0.19135 -0.01279 0.01096 0.01543 -0.04431 51 1PZ 0.04548 -0.00317 0.00107 0.00086 -0.00253 52 17 O 1S -0.03870 0.26419 0.70473 -0.17523 -0.28434 53 1PX -0.05086 0.07680 0.10460 0.15777 0.05429 54 1PY -0.07664 -0.03190 -0.09454 0.13183 0.03076 55 1PZ -0.00225 -0.01424 -0.03731 -0.00344 0.01053 56 18 H 1S 0.08752 0.05795 0.02657 -0.09106 0.17270 57 19 H 1S -0.01880 0.10206 0.09396 0.20609 0.04637 6 7 8 9 10 O O O O O Eigenvalues -- -0.91965 -0.85598 -0.80317 -0.78314 -0.69696 1 1 C 1S -0.14805 0.26768 -0.17005 -0.18148 0.19600 2 1PX 0.05024 0.10750 0.01453 -0.11507 0.12547 3 1PY -0.18230 -0.06530 -0.22042 0.19741 0.11665 4 1PZ -0.01428 -0.00414 -0.01788 0.01564 0.00204 5 2 C 1S -0.30791 -0.08029 -0.12292 0.32523 -0.13129 6 1PX -0.05014 0.15940 -0.23472 -0.00474 0.22178 7 1PY 0.02639 0.01415 0.03060 0.19247 -0.02250 8 1PZ 0.00056 0.00227 -0.00212 0.01439 -0.01553 9 3 C 1S -0.08267 -0.18933 0.23316 -0.16406 -0.14150 10 1PX -0.13708 -0.13434 -0.05654 0.19223 -0.17030 11 1PY 0.06243 0.12241 0.12421 0.29583 -0.01913 12 1PZ -0.00655 0.00817 -0.00843 0.02271 -0.04125 13 4 C 1S -0.05595 -0.11421 -0.18294 -0.26274 0.13001 14 1PX 0.10287 -0.23109 -0.01844 0.04801 0.09991 15 1PY -0.06340 -0.10062 0.19588 -0.27362 -0.11528 16 1PZ -0.02196 0.02786 -0.00103 -0.01870 -0.05429 17 5 C 1S 0.28795 -0.14900 -0.06593 0.32135 0.15324 18 1PX 0.12630 0.04649 0.26299 0.04567 -0.21131 19 1PY -0.02868 -0.06429 -0.02673 -0.19716 0.01932 20 1PZ -0.00617 0.00242 -0.00682 -0.01510 -0.01524 21 6 C 1S 0.28193 0.15865 0.29395 -0.06109 -0.18881 22 1PX -0.07787 0.15719 0.04207 -0.19532 -0.05158 23 1PY -0.11913 0.08379 -0.11053 -0.21250 0.12296 24 1PZ -0.01033 0.00799 -0.01003 -0.01629 0.00239 25 7 H 1S 0.16791 0.13847 0.00169 0.07081 0.20464 26 8 H 1S -0.07093 0.16769 -0.10759 -0.11023 0.18799 27 9 H 1S -0.12938 -0.00621 -0.06646 0.25867 -0.04366 28 10 C 1S 0.34545 0.25489 0.07559 0.06202 0.24140 29 1PX -0.09945 -0.02144 0.25684 0.05241 0.08370 30 1PY 0.05035 0.07330 -0.05013 0.12085 0.14150 31 1PZ 0.02429 0.01095 0.00697 0.00546 -0.07166 32 11 C 1S -0.23271 0.46059 -0.06246 0.07318 -0.25903 33 1PX 0.03333 -0.05638 -0.14786 -0.09348 0.03826 34 1PY -0.03469 -0.06937 0.10681 -0.09177 0.15704 35 1PZ 0.02026 -0.02291 0.02284 0.01540 -0.07671 36 12 H 1S 0.13061 -0.03248 -0.04755 0.25390 0.08477 37 13 H 1S 0.13980 0.10604 0.19346 -0.02772 -0.16293 38 14 H 1S -0.09487 0.23298 -0.02742 0.08034 -0.21794 39 15 S 1S -0.21750 -0.01715 0.32473 0.10004 0.30982 40 1PX -0.17307 0.13045 0.11153 0.02784 -0.01630 41 1PY -0.08233 -0.18221 0.05748 0.00423 0.07364 42 1PZ -0.04593 0.03417 0.03355 0.02007 -0.05402 43 1D 0 0.00713 0.01732 -0.00374 0.00052 0.00062 44 1D+1 -0.00066 -0.00140 0.00147 -0.00053 -0.00222 45 1D-1 0.00280 -0.01324 -0.00189 -0.00232 0.00236 46 1D+2 0.01736 0.01519 -0.00846 -0.00957 0.00597 47 1D-2 0.01429 -0.05837 -0.00351 -0.00863 0.01314 48 16 O 1S 0.28731 -0.15434 -0.28644 -0.11491 -0.24167 49 1PX -0.01509 0.03457 0.07295 0.03489 0.10028 50 1PY 0.01391 -0.06048 0.05274 0.01193 0.14939 51 1PZ -0.00676 0.01061 0.01910 0.01298 -0.00453 52 17 O 1S 0.05687 -0.19573 -0.23651 -0.00566 -0.21742 53 1PX 0.23391 0.18507 -0.14008 -0.06156 -0.04920 54 1PY 0.22542 0.10468 -0.24479 -0.01385 -0.12148 55 1PZ -0.02759 -0.00575 0.02214 0.00911 -0.06555 56 18 H 1S -0.09661 0.24265 -0.09181 0.07021 -0.14075 57 19 H 1S 0.15287 0.12722 0.07152 0.08042 0.12085 11 12 13 14 15 O O O O O Eigenvalues -- -0.64562 -0.61243 -0.59840 -0.57129 -0.56153 1 1 C 1S 0.05786 -0.00276 0.11804 -0.10868 -0.08485 2 1PX 0.33126 0.02945 0.03209 0.10363 -0.24179 3 1PY 0.05734 0.25385 -0.01181 -0.08911 0.08653 4 1PZ 0.00658 0.02023 0.03357 0.03592 0.03285 5 2 C 1S -0.00134 0.05897 -0.13090 0.07624 0.05269 6 1PX 0.01317 0.21429 0.00027 -0.06590 0.33022 7 1PY 0.25938 0.05981 -0.14485 0.24528 0.15661 8 1PZ 0.02424 0.01163 0.05691 0.09517 0.05278 9 3 C 1S 0.09502 0.03316 0.04011 -0.08929 -0.20242 10 1PX -0.17785 -0.18567 -0.07717 0.12560 -0.21046 11 1PY 0.13444 -0.14453 0.10612 -0.09146 -0.10054 12 1PZ 0.01350 -0.00151 0.14155 0.14577 0.06410 13 4 C 1S 0.09719 -0.01911 -0.11446 0.17678 0.12297 14 1PX -0.18158 -0.05992 0.12874 0.05951 -0.14534 15 1PY -0.05744 0.21683 -0.03972 -0.09294 0.03011 16 1PZ 0.01830 -0.00489 0.07813 0.07020 0.08648 17 5 C 1S 0.02959 0.07172 0.11726 -0.08252 -0.06403 18 1PX -0.11969 0.16475 -0.03135 -0.15031 0.23718 19 1PY -0.24205 -0.16724 -0.01670 0.16922 0.26730 20 1PZ -0.01225 -0.02359 0.04145 0.05627 0.05803 21 6 C 1S 0.02720 -0.02420 -0.11363 0.08887 0.11479 22 1PX 0.25890 -0.08703 -0.15578 0.23711 -0.21802 23 1PY -0.16622 -0.22953 0.16523 -0.07793 -0.06267 24 1PZ -0.00971 -0.02108 0.03891 0.02702 0.02019 25 7 H 1S -0.12838 -0.22425 -0.25659 -0.08297 0.05752 26 8 H 1S 0.24452 0.06978 0.07875 -0.00670 -0.18932 27 9 H 1S 0.16663 0.09275 -0.15831 0.20545 0.19282 28 10 C 1S -0.03031 -0.08924 -0.01329 -0.08458 0.06725 29 1PX 0.23005 -0.20684 0.14813 -0.13022 0.08078 30 1PY -0.13961 -0.32590 -0.10252 0.16289 0.13342 31 1PZ 0.09295 0.08485 0.42265 0.26668 0.09019 32 11 C 1S -0.02890 -0.07265 0.00901 -0.05559 0.04945 33 1PX 0.22871 -0.10464 -0.12627 0.07543 0.13707 34 1PY 0.01860 0.19977 -0.03369 0.06973 0.19087 35 1PZ -0.08043 -0.03344 0.22101 -0.01120 -0.01472 36 12 H 1S 0.18444 0.11842 0.07186 -0.14054 -0.25804 37 13 H 1S 0.21055 0.04864 -0.21250 0.20519 -0.02398 38 14 H 1S -0.09820 -0.09816 0.15077 -0.07254 -0.07169 39 15 S 1S -0.12040 0.04110 -0.02550 0.10391 -0.01776 40 1PX -0.01670 0.11366 -0.00014 -0.18067 0.11072 41 1PY 0.18558 -0.24259 -0.01507 -0.11851 0.11007 42 1PZ -0.01211 -0.00806 0.26237 0.08999 0.08926 43 1D 0 -0.01513 0.01085 -0.00080 0.00796 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0.00480 0.03543 0.01987 -0.01741 48 16 O 1S 0.00481 -0.00647 0.07171 0.06768 -0.08847 49 1PX 0.04005 0.00918 0.10373 0.11082 -0.14671 50 1PY -0.02370 -0.03031 0.06726 0.05132 -0.06821 51 1PZ 0.00959 -0.01045 0.01596 0.01558 -0.02625 52 17 O 1S 0.02211 0.00721 -0.02390 -0.01774 -0.00314 53 1PX 0.08721 0.13356 0.13253 0.17388 -0.23649 54 1PY 0.03431 -0.05695 0.15577 0.12815 -0.21260 55 1PZ -0.01511 -0.04633 -0.00150 -0.02858 0.02227 56 18 H 1S 0.16443 0.04414 -0.03871 -0.04948 -0.10279 57 19 H 1S -0.04054 -0.14449 -0.06202 -0.15730 0.06197 41 42 43 44 45 V V V V V Eigenvalues -- 0.17552 0.17813 0.18225 0.19301 0.19612 1 1 C 1S -0.06344 -0.17848 -0.21022 -0.27265 -0.00872 2 1PX 0.18484 0.09831 0.27353 0.08957 -0.11526 3 1PY -0.31328 0.28765 -0.11449 0.00332 -0.01257 4 1PZ -0.02340 0.02203 -0.00941 -0.00553 -0.00485 5 2 C 1S 0.02354 -0.16174 0.32744 0.23763 -0.07946 6 1PX 0.40282 0.20385 -0.02270 0.06342 -0.04179 7 1PY -0.10714 0.06270 -0.32649 -0.05718 0.00871 8 1PZ -0.00796 0.00569 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3 C 1S 0.01661 0.07650 -0.08370 0.08938 -0.01467 10 1PX -0.18039 0.01980 -0.07893 0.00921 0.15987 11 1PY 0.02132 0.14254 0.06887 0.01549 0.10422 12 1PZ 0.01361 -0.00173 -0.02497 -0.00234 0.01043 13 4 C 1S -0.02857 0.10960 0.03577 0.05533 0.02065 14 1PX 0.20461 0.02589 0.06386 0.01213 -0.09864 15 1PY -0.02994 -0.10463 0.04920 -0.08820 0.16875 16 1PZ -0.02906 0.01097 0.02214 -0.00437 0.01185 17 5 C 1S -0.19360 -0.26834 -0.05500 0.09683 0.32426 18 1PX -0.14365 0.18362 -0.02777 0.18293 -0.02631 19 1PY -0.11342 0.23131 0.00601 -0.11652 -0.14495 20 1PZ -0.00647 0.01290 -0.00617 -0.00887 -0.01006 21 6 C 1S 0.34770 -0.07239 0.10966 -0.33340 0.13190 22 1PX -0.03935 -0.03502 0.05052 -0.10390 0.33732 23 1PY 0.02263 0.10153 -0.07563 0.23798 -0.00189 24 1PZ 0.00199 0.00871 -0.00398 0.01716 -0.00019 25 7 H 1S -0.30337 -0.03345 0.42223 -0.01745 0.02633 26 8 H 1S 0.24611 0.21783 0.08285 0.38833 0.38260 27 9 H 1S -0.12424 0.48225 -0.12550 -0.29597 0.22387 28 10 C 1S 0.10550 -0.07236 -0.49278 -0.04110 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0.00066 0.04105 0.00397 -0.00168 49 1PX -0.01645 -0.00049 0.07363 0.00657 -0.00574 50 1PY -0.01864 0.00044 0.03439 0.00172 -0.00028 51 1PZ -0.00681 0.00283 0.01326 0.00340 -0.00056 52 17 O 1S 0.00884 -0.00576 -0.00932 -0.00118 -0.00466 53 1PX -0.00824 0.00845 0.10674 0.01723 -0.01432 54 1PY -0.04498 -0.00683 0.10546 0.00229 -0.00279 55 1PZ 0.01543 0.01116 -0.00376 0.00549 0.00082 56 18 H 1S -0.23844 0.03907 0.01150 -0.01819 -0.00607 57 19 H 1S 0.00079 0.09637 0.50706 0.06755 -0.03361 51 52 53 54 55 V V V V V Eigenvalues -- 0.22227 0.22546 0.29031 0.29840 0.30407 1 1 C 1S 0.11213 0.01949 0.00019 -0.00029 -0.00035 2 1PX -0.24793 -0.17554 -0.00084 -0.00033 0.00144 3 1PY -0.13368 -0.07101 0.00016 -0.00026 0.00011 4 1PZ -0.00875 -0.00562 -0.00002 -0.00011 0.00009 5 2 C 1S 0.00054 -0.03387 -0.00304 -0.00056 0.00294 6 1PX 0.03638 0.05221 0.00287 0.00102 -0.00228 7 1PY 0.28711 0.15736 0.00128 -0.00020 -0.00081 8 1PZ 0.01831 0.01564 0.00045 0.00012 -0.00020 9 3 C 1S 0.12280 0.11036 0.00711 0.00121 -0.00456 10 1PX 0.05046 0.07300 0.00240 0.00088 -0.00369 11 1PY -0.13800 -0.10590 0.00645 0.00039 -0.00702 12 1PZ 0.00182 -0.02105 -0.00235 -0.00010 0.00155 13 4 C 1S -0.12939 -0.09732 0.00264 0.00768 0.00146 14 1PX -0.10039 -0.12286 0.00572 -0.00912 0.01073 15 1PY -0.09275 -0.10114 -0.00401 -0.00510 -0.00820 16 1PZ -0.03203 0.03904 0.00038 -0.00006 -0.00011 17 5 C 1S -0.08610 0.05266 -0.00321 -0.00034 -0.00509 18 1PX 0.05095 0.05706 0.00114 0.00335 0.00033 19 1PY 0.36733 0.14192 -0.00236 -0.00027 -0.00370 20 1PZ 0.03205 0.00260 -0.00005 0.00009 0.00044 21 6 C 1S -0.03206 -0.06406 0.00047 -0.00103 0.00144 22 1PX 0.18401 0.12653 -0.00111 0.00053 -0.00219 23 1PY -0.30066 -0.09880 0.00002 0.00075 0.00004 24 1PZ -0.02381 -0.00556 -0.00008 -0.00002 -0.00018 25 7 H 1S -0.03554 -0.04148 -0.01104 0.00268 0.01028 26 8 H 1S 0.15652 0.14024 0.00026 0.00034 -0.00049 27 9 H 1S -0.23240 -0.10618 0.00145 0.00008 -0.00148 28 10 C 1S 0.04187 0.07268 0.03887 -0.00636 -0.03402 29 1PX 0.01688 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1S 0.00000 0.85175 38 14 H 1S 0.00000 0.00000 0.79572 39 15 S 1S 0.00000 0.00000 0.00000 1.88582 40 1PX 0.00000 0.00000 0.00000 0.00000 0.84224 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.88732 42 1PZ 0.00000 0.71733 43 1D 0 0.00000 0.00000 0.09078 44 1D+1 0.00000 0.00000 0.00000 0.03617 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04104 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06183 47 1D-2 0.00000 0.23435 48 16 O 1S 0.00000 0.00000 1.88110 49 1PX 0.00000 0.00000 0.00000 1.56485 50 1PY 0.00000 0.00000 0.00000 0.00000 1.69227 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.49273 52 17 O 1S 0.00000 1.84892 53 1PX 0.00000 0.00000 1.36367 54 1PY 0.00000 0.00000 0.00000 1.59122 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.74495 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 0.82108 57 19 H 1S 0.00000 0.86315 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.05322 3 1PY 0.98262 4 1PZ 1.00060 5 2 C 1S 1.10754 6 1PX 0.97875 7 1PY 1.06753 8 1PZ 1.02331 9 3 C 1S 1.11776 10 1PX 0.96107 11 1PY 0.96834 12 1PZ 0.99755 13 4 C 1S 1.11381 14 1PX 0.91405 15 1PY 0.94074 16 1PZ 0.96562 17 5 C 1S 1.11175 18 1PX 0.98389 19 1PY 1.07026 20 1PZ 1.02339 21 6 C 1S 1.10449 22 1PX 1.01912 23 1PY 1.01479 24 1PZ 0.99721 25 7 H 1S 0.83409 26 8 H 1S 0.85158 27 9 H 1S 0.84969 28 10 C 1S 1.10697 29 1PX 0.81995 30 1PY 1.00669 31 1PZ 1.14164 32 11 C 1S 1.15478 33 1PX 1.06660 34 1PY 1.18731 35 1PZ 1.20433 36 12 H 1S 0.84631 37 13 H 1S 0.85175 38 14 H 1S 0.79572 39 15 S 1S 1.88582 40 1PX 0.84224 41 1PY 0.88732 42 1PZ 0.71733 43 1D 0 0.09078 44 1D+1 0.03617 45 1D-1 0.04104 46 1D+2 0.06183 47 1D-2 0.23435 48 16 O 1S 1.88110 49 1PX 1.56485 50 1PY 1.69227 51 1PZ 1.49273 52 17 O 1S 1.84892 53 1PX 1.36367 54 1PY 1.59122 55 1PZ 1.74495 56 18 H 1S 0.82108 57 19 H 1S 0.86315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140819 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.044710 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.934221 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.189290 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135609 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851580 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849687 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.075250 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.613016 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846309 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851755 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.795718 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.796881 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.630948 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.548763 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821079 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.863151 Mulliken charges: 1 1 C -0.140819 2 C -0.177126 3 C -0.044710 4 C 0.065779 5 C -0.189290 6 C -0.135609 7 H 0.165912 8 H 0.148420 9 H 0.150313 10 C -0.075250 11 C -0.613016 12 H 0.153691 13 H 0.148245 14 H 0.204282 15 S 1.203119 16 O -0.630948 17 O -0.548763 18 H 0.178921 19 H 0.136849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007601 2 C -0.026813 3 C -0.044710 4 C 0.065779 5 C -0.035599 6 C 0.012637 10 C 0.227511 11 C -0.229813 15 S 1.203119 16 O -0.630948 17 O -0.548763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5310 Y= 0.6816 Z= -0.1206 Tot= 3.5982 N-N= 3.364880049894D+02 E-N=-6.016588132415D+02 KE=-3.424063985189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.128082 -0.902838 2 O -1.106097 -1.091397 3 O -1.079195 -0.948371 4 O -0.990197 -0.973169 5 O -0.971874 -0.962748 6 O -0.919648 -0.873306 7 O -0.855978 -0.847256 8 O -0.803173 -0.730484 9 O -0.783143 -0.772273 10 O -0.696960 -0.675416 11 O -0.645623 -0.599856 12 O -0.612432 -0.534066 13 O -0.598400 -0.563422 14 O -0.571289 -0.510219 15 O -0.561533 -0.527059 16 O -0.553624 -0.523798 17 O -0.530557 -0.497567 18 O -0.512239 -0.433512 19 O -0.503992 -0.475099 20 O -0.495961 -0.428829 21 O -0.474136 -0.439846 22 O -0.458061 -0.422034 23 O -0.440635 -0.407527 24 O -0.424917 -0.358482 25 O -0.400661 -0.300803 26 O -0.389662 -0.303976 27 O -0.360160 -0.388132 28 O -0.343331 -0.376457 29 O -0.298424 -0.252376 30 V -0.026384 -0.148523 31 V -0.000526 -0.290352 32 V 0.001108 -0.285658 33 V 0.043464 -0.163474 34 V 0.073884 -0.109273 35 V 0.077863 -0.253382 36 V 0.113475 -0.236937 37 V 0.114801 -0.234145 38 V 0.156416 -0.183070 39 V 0.162830 -0.169465 40 V 0.166084 -0.131418 41 V 0.175522 -0.146293 42 V 0.178134 -0.196995 43 V 0.182251 -0.193203 44 V 0.193013 -0.260099 45 V 0.196119 -0.247928 46 V 0.201640 -0.242154 47 V 0.205979 -0.250027 48 V 0.207215 -0.248465 49 V 0.217625 -0.231600 50 V 0.220011 -0.223876 51 V 0.222269 -0.214491 52 V 0.225464 -0.246346 53 V 0.290310 -0.072499 54 V 0.298404 -0.124903 55 V 0.304072 -0.076318 56 V 0.314342 -0.096494 57 V 0.325172 -0.092629 Total kinetic energy from orbitals=-3.424063985189D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165422 -0.001119900 0.002709600 2 6 -0.002816378 0.001299766 -0.003835667 3 6 -0.013977031 0.009350130 -0.055835856 4 6 -0.032488665 -0.004611718 0.077095209 5 6 -0.009852343 0.000266034 -0.000226367 6 6 0.000721997 0.000884541 -0.004679066 7 1 0.014211282 -0.020758783 -0.003146852 8 1 0.000204229 0.000113627 0.000731671 9 1 0.000036371 -0.000011078 -0.000529092 10 6 0.015436624 -0.021326036 0.053866632 11 6 0.039630498 0.008475469 -0.072327001 12 1 -0.000236637 -0.000131369 0.001342642 13 1 -0.000074000 -0.000113283 -0.000191736 14 1 0.027430029 0.015524701 0.000381802 15 16 -0.003199909 -0.000106695 0.021361997 16 8 -0.000061817 -0.001651203 -0.005543397 17 8 0.001676801 0.004576333 -0.019220846 18 1 -0.022595620 -0.018309936 0.000492067 19 1 -0.013880010 0.027649400 0.007554262 ------------------------------------------------------------------- Cartesian Forces: Max 0.077095209 RMS 0.021124195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057627587 RMS 0.011083705 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00425 0.00946 0.01314 0.01610 0.01875 Eigenvalues --- 0.02028 0.02048 0.02075 0.02129 0.02134 Eigenvalues --- 0.02165 0.02413 0.03024 0.03652 0.06848 Eigenvalues --- 0.07528 0.08664 0.11485 0.12890 0.13870 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19193 Eigenvalues --- 0.20982 0.21622 0.22000 0.22425 0.22555 Eigenvalues --- 0.23609 0.23918 0.25000 0.26482 0.32664 Eigenvalues --- 0.32665 0.32808 0.32808 0.34846 0.34881 Eigenvalues --- 0.34959 0.35056 0.39009 0.40518 0.40708 Eigenvalues --- 0.43818 0.44958 0.45967 0.46900 0.54855 Eigenvalues --- 1.03107 RFO step: Lambda=-6.57301210D-02 EMin= 4.24602056D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.04939170 RMS(Int)= 0.00335473 Iteration 2 RMS(Cart)= 0.00316408 RMS(Int)= 0.00168812 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00168810 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 0.00055 0.00000 0.00104 0.00099 2.62982 R2 2.64877 -0.00009 0.00000 -0.00003 -0.00007 2.64870 R3 2.05584 0.00023 0.00000 0.00038 0.00038 2.05622 R4 2.66368 -0.00260 0.00000 -0.00324 -0.00324 2.66044 R5 2.05925 0.00000 0.00000 -0.00001 -0.00001 2.05925 R6 2.64736 -0.00204 0.00000 -0.00199 -0.00198 2.64538 R7 2.95146 -0.02729 0.00000 -0.05716 -0.05695 2.89451 R8 2.67271 -0.00754 0.00000 -0.01072 -0.01067 2.66204 R9 3.05905 -0.05763 0.00000 -0.13724 -0.13712 2.92194 R10 2.62802 0.00092 0.00000 0.00090 0.00091 2.62893 R11 2.05868 0.00018 0.00000 0.00029 0.00029 2.05897 R12 2.05742 0.00002 0.00000 0.00004 0.00004 2.05745 R13 2.09646 -0.01356 0.00000 -0.02366 -0.02366 2.07279 R14 2.70043 -0.00530 0.00000 -0.00724 -0.00726 2.69317 R15 2.09645 0.01509 0.00000 0.02634 0.02634 2.12278 R16 2.09390 -0.01650 0.00000 -0.02869 -0.02869 2.06521 R17 3.54420 -0.00170 0.00000 -0.00199 -0.00228 3.54192 R18 2.09389 0.01115 0.00000 0.01938 0.01938 2.11328 R19 2.71120 0.00169 0.00000 0.00105 0.00105 2.71225 R20 2.97591 0.00200 0.00000 0.00151 0.00156 2.97747 A1 2.08650 -0.00040 0.00000 0.00031 0.00026 2.08676 A2 2.10055 0.00015 0.00000 -0.00030 -0.00028 2.10027 A3 2.09614 0.00025 0.00000 -0.00001 0.00001 2.09615 A4 2.11139 -0.00165 0.00000 -0.00232 -0.00234 2.10905 A5 2.08623 0.00078 0.00000 0.00104 0.00104 2.08727 A6 2.08557 0.00086 0.00000 0.00128 0.00127 2.08684 A7 2.08982 0.00107 0.00000 -0.00041 -0.00026 2.08956 A8 2.03060 0.00136 0.00000 -0.00009 -0.00059 2.03001 A9 2.14404 -0.00197 0.00000 0.00438 0.00445 2.14850 A10 2.07198 0.00169 0.00000 0.00470 0.00450 2.07648 A11 2.10565 0.00880 0.00000 0.02996 0.02988 2.13553 A12 2.04223 -0.00785 0.00000 -0.01429 -0.01575 2.02648 A13 2.11505 -0.00059 0.00000 -0.00212 -0.00203 2.11302 A14 2.08208 0.00009 0.00000 0.00042 0.00035 2.08243 A15 2.08606 0.00051 0.00000 0.00170 0.00164 2.08769 A16 2.09163 -0.00012 0.00000 -0.00018 -0.00017 2.09146 A17 2.09377 0.00020 0.00000 0.00050 0.00050 2.09427 A18 2.09779 -0.00008 0.00000 -0.00033 -0.00033 2.09745 A19 2.33585 -0.02951 0.00000 -0.11138 -0.11177 2.22408 A20 1.94440 0.00563 0.00000 0.01875 0.01516 1.95956 A21 1.55045 0.03295 0.00000 0.14148 0.14355 1.69400 A22 1.82796 0.01075 0.00000 0.01308 0.00770 1.83566 A23 1.90226 -0.00825 0.00000 -0.01627 -0.01152 1.89074 A24 1.82809 -0.00715 0.00000 -0.00943 -0.01221 1.81588 A25 2.37207 -0.03080 0.00000 -0.11862 -0.11781 2.25426 A26 1.95110 0.01053 0.00000 0.03775 0.03478 1.98587 A27 1.51542 0.02245 0.00000 0.11560 0.11729 1.63271 A28 1.84693 0.01227 0.00000 0.02424 0.01973 1.86666 A29 1.82384 -0.00534 0.00000 -0.01187 -0.00687 1.81698 A30 1.84685 -0.00567 0.00000 -0.00889 -0.01222 1.83463 A31 1.71737 0.00327 0.00000 0.00227 0.00163 1.71900 A32 1.75690 -0.00556 0.00000 -0.00241 -0.00357 1.75333 A33 2.80892 0.00230 0.00000 0.00024 -0.00036 2.80855 A34 2.38415 -0.00231 0.00000 0.00174 0.00178 2.38593 D1 0.00000 0.00133 0.00000 0.00869 0.00866 0.00866 D2 -3.14159 0.00030 0.00000 0.00042 0.00073 -3.14086 D3 -3.14159 0.00069 0.00000 0.00514 0.00498 -3.13661 D4 0.00000 -0.00034 0.00000 -0.00313 -0.00294 -0.00294 D5 0.00000 -0.00110 0.00000 -0.00821 -0.00843 -0.00843 D6 -3.14159 -0.00113 0.00000 -0.00713 -0.00714 3.13446 D7 3.14159 -0.00046 0.00000 -0.00467 -0.00476 3.13682 D8 0.00000 -0.00049 0.00000 -0.00359 -0.00347 -0.00347 D9 0.00000 -0.00040 0.00000 -0.00294 -0.00257 -0.00256 D10 -2.94078 -0.00264 0.00000 -0.02398 -0.02319 -2.96397 D11 -3.14159 0.00063 0.00000 0.00533 0.00536 -3.13623 D12 0.20081 -0.00162 0.00000 -0.01572 -0.01526 0.18555 D13 0.00000 -0.00074 0.00000 -0.00320 -0.00368 -0.00369 D14 2.75576 0.00523 0.00000 0.05303 0.05295 2.80871 D15 2.92720 0.00209 0.00000 0.01869 0.01775 2.94494 D16 -0.60023 0.00806 0.00000 0.07492 0.07438 -0.52585 D17 0.91305 0.00944 0.00000 0.08092 0.07695 0.98999 D18 -2.94353 -0.00642 0.00000 -0.04420 -0.04498 -2.98851 D19 -1.10412 -0.00043 0.00000 0.00401 0.00679 -1.09733 D20 -2.02091 0.00672 0.00000 0.05978 0.05618 -1.96473 D21 0.40569 -0.00915 0.00000 -0.06533 -0.06575 0.33995 D22 2.24511 -0.00315 0.00000 -0.01713 -0.01398 2.23113 D23 0.00000 0.00097 0.00000 0.00363 0.00388 0.00388 D24 3.14159 0.00219 0.00000 0.01348 0.01339 -3.12821 D25 -2.76966 -0.00836 0.00000 -0.06014 -0.05904 -2.82870 D26 0.37192 -0.00714 0.00000 -0.05028 -0.04952 0.32240 D27 -1.88152 0.00040 0.00000 0.02861 0.02423 -1.85729 D28 0.67679 -0.01083 0.00000 -0.08388 -0.08473 0.59206 D29 2.52288 -0.00739 0.00000 -0.04517 -0.04183 2.48105 D30 0.88057 0.00823 0.00000 0.08775 0.08331 0.96388 D31 -2.84430 -0.00300 0.00000 -0.02474 -0.02565 -2.86995 D32 -0.99821 0.00044 0.00000 0.01398 0.01725 -0.98096 D33 0.00000 -0.00005 0.00000 0.00209 0.00220 0.00220 D34 3.14159 -0.00002 0.00000 0.00101 0.00090 -3.14070 D35 -3.14158 -0.00128 0.00000 -0.00779 -0.00735 3.13425 D36 0.00000 -0.00125 0.00000 -0.00887 -0.00865 -0.00864 D37 -0.48932 0.01755 0.00000 0.09548 0.09727 -0.39205 D38 2.14133 -0.01016 0.00000 -0.04718 -0.04909 2.09224 D39 -2.14075 -0.01786 0.00000 -0.06378 -0.06378 -2.20453 D40 2.58720 0.00779 0.00000 0.04319 0.04497 2.63218 D41 -0.55527 0.01540 0.00000 0.08368 0.08517 -0.47010 D42 -0.96406 -0.01492 0.00000 -0.08699 -0.08915 -1.05321 D43 2.17666 -0.00730 0.00000 -0.04649 -0.04895 2.12771 D44 0.96509 -0.01819 0.00000 -0.09398 -0.09394 0.87115 D45 -2.17738 -0.01057 0.00000 -0.05348 -0.05374 -2.23112 D46 0.57666 -0.02653 0.00000 -0.12001 -0.11934 0.45732 D47 -2.56760 -0.00347 0.00000 0.00266 0.00253 -2.56507 Item Value Threshold Converged? Maximum Force 0.057628 0.000450 NO RMS Force 0.011084 0.000300 NO Maximum Displacement 0.254639 0.001800 NO RMS Displacement 0.049550 0.001200 NO Predicted change in Energy=-3.607890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.637372 -0.175439 0.000367 2 6 0 -4.668195 0.759474 -0.000554 3 6 0 -6.014810 0.349009 0.012490 4 6 0 -6.324191 -1.016206 0.023466 5 6 0 -5.273174 -1.954146 0.016642 6 6 0 -3.944187 -1.543071 0.003908 7 1 0 -7.133728 2.111842 -1.097471 8 1 0 -2.599388 0.150955 -0.005090 9 1 0 -4.430204 1.822870 -0.003998 10 6 0 -7.060008 1.441602 -0.232324 11 6 0 -7.707640 -1.547679 0.464389 12 1 0 -5.507741 -3.018150 0.012403 13 1 0 -3.143265 -2.280552 -0.002078 14 1 0 -7.987010 -2.063101 1.386693 15 16 0 -9.130383 -0.410844 0.021197 16 8 0 -10.157778 -1.402844 -0.121504 17 8 0 -8.388610 0.978999 -0.004490 18 1 0 -7.723792 -2.351673 -0.312736 19 1 0 -6.827578 2.060910 0.675586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391640 0.000000 3 C 2.434626 1.407844 0.000000 4 C 2.815389 2.428156 1.399875 0.000000 5 C 2.416591 2.780294 2.419621 1.408692 0.000000 6 C 1.401629 2.413695 2.804910 2.437701 1.391169 7 H 4.319885 3.018439 2.364650 3.420020 4.608163 8 H 1.088105 2.156450 3.421205 3.903490 3.403095 9 H 2.149847 1.089707 2.164143 3.412960 3.869997 10 C 3.792546 2.497956 1.531709 2.578309 3.845239 11 C 4.320352 3.844133 2.582114 1.546224 2.508449 12 H 3.402856 3.869813 3.405125 2.162057 1.089561 13 H 2.162324 3.401055 3.893658 3.423085 2.154856 14 H 4.940092 4.572299 3.405331 2.391514 3.042008 15 S 5.498092 4.613159 3.206906 2.870746 4.154500 16 O 6.636043 5.901336 4.500125 3.855761 4.917558 17 O 4.889480 3.726888 2.456034 2.871141 4.278987 18 H 4.640351 4.371884 3.212487 1.963514 2.504406 19 H 3.954060 2.610332 2.007708 3.185483 4.355577 6 7 8 9 10 6 C 0.000000 7 H 4.974394 0.000000 8 H 2.162935 5.059507 0.000000 9 H 3.400858 2.930568 2.479352 0.000000 10 C 4.321160 1.096875 4.649143 2.667089 0.000000 11 C 3.791523 4.020059 5.403703 4.724571 3.136979 12 H 2.149566 5.494767 4.301401 4.959519 4.728510 13 H 1.088756 6.034634 2.491593 4.300498 5.408172 14 H 4.304293 4.932474 5.988787 5.448454 3.970326 15 S 5.308377 3.406170 6.555166 5.204017 2.789674 16 O 6.216438 4.738186 7.717324 6.574507 4.207058 17 O 5.110167 2.013124 5.848140 4.047357 1.425165 18 H 3.878082 4.570224 5.711156 5.326336 3.851754 19 H 4.664094 1.800015 4.689225 2.503178 1.123329 11 12 13 14 15 11 C 0.000000 12 H 2.684424 0.000000 13 H 4.646312 2.476896 0.000000 14 H 1.092864 2.991248 5.043594 0.000000 15 S 1.874303 4.463369 6.272315 2.429369 0.000000 16 O 2.523375 4.924427 7.070221 2.724487 1.435259 17 O 2.658509 4.927159 6.175624 3.369131 1.575611 18 H 1.118298 2.336833 4.591601 1.743736 2.420088 19 H 3.720353 5.289483 5.734255 4.342512 3.441032 16 17 18 19 16 O 0.000000 17 O 2.969314 0.000000 18 H 2.619376 3.410333 0.000000 19 H 4.870644 2.017388 4.609866 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.267352 0.225836 -0.002732 2 6 0 2.237826 1.160169 0.058569 3 6 0 0.890638 0.751647 0.043725 4 6 0 0.579363 -0.610808 -0.036727 5 6 0 1.629082 -1.547671 -0.105953 6 6 0 2.958642 -1.138537 -0.090764 7 1 0 -0.225399 2.586344 -0.946182 8 1 0 4.305789 0.550403 0.013965 9 1 0 2.477291 2.221078 0.126328 10 6 0 -0.152948 1.859639 -0.127779 11 6 0 -0.804995 -1.168632 0.367246 12 1 0 1.393043 -2.608677 -0.181417 13 1 0 3.758545 -1.875092 -0.145821 14 1 0 -1.085442 -1.744192 1.252927 15 16 0 -2.225987 -0.002698 0.000654 16 8 0 -3.254699 -0.981485 -0.208386 17 8 0 -1.482280 1.384705 0.068205 18 1 0 -0.821954 -1.918826 -0.461918 19 1 0 0.079981 2.416507 0.819590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3213718 0.6663199 0.5245286 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 337.5675076148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002366 -0.000379 0.000481 Ang= 0.28 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) = -0.954124843736E-02 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432764 -0.001281275 0.001792201 2 6 -0.001019214 0.001027526 -0.001878636 3 6 -0.007556993 0.010308038 -0.041987609 4 6 -0.022165477 -0.002468271 0.059647035 5 6 -0.001005797 -0.002374951 -0.002168617 6 6 0.001403702 0.000822909 -0.003497053 7 1 0.010667908 -0.012336509 -0.005156771 8 1 0.000027662 0.000021861 0.000577654 9 1 0.000052224 -0.000074287 -0.000603003 10 6 0.011054200 -0.010367855 0.047849711 11 6 0.022546773 0.003639726 -0.060827646 12 1 0.000305332 -0.000287634 0.001498092 13 1 -0.000012749 -0.000004336 -0.000089676 14 1 0.018239320 0.009954804 0.004142194 15 16 -0.003881572 0.000528465 0.019190948 16 8 0.000409491 -0.000719340 -0.005602132 17 8 -0.002984164 0.001800622 -0.014567654 18 1 -0.017232931 -0.011388312 0.003652678 19 1 -0.009280481 0.013198819 -0.001971717 ------------------------------------------------------------------- Cartesian Forces: Max 0.060827646 RMS 0.016139868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031408693 RMS 0.007184981 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.78D-02 DEPred=-3.61D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 5.0454D-01 1.3403D+00 Trust test= 1.05D+00 RLast= 4.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00940 0.01286 0.01557 0.01821 Eigenvalues --- 0.02026 0.02048 0.02075 0.02129 0.02135 Eigenvalues --- 0.02165 0.02414 0.03345 0.04501 0.06462 Eigenvalues --- 0.07287 0.08447 0.10822 0.12029 0.12730 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.20157 Eigenvalues --- 0.21015 0.21621 0.22000 0.22057 0.23152 Eigenvalues --- 0.23710 0.24231 0.24778 0.26132 0.32661 Eigenvalues --- 0.32739 0.32786 0.33654 0.34846 0.34882 Eigenvalues --- 0.34959 0.35056 0.39208 0.40694 0.41453 Eigenvalues --- 0.43988 0.45065 0.45994 0.46944 0.54903 Eigenvalues --- 1.03107 RFO step: Lambda=-8.57551321D-03 EMin= 3.93225910D-03 Quartic linear search produced a step of 1.51201. Iteration 1 RMS(Cart)= 0.07146379 RMS(Int)= 0.01284397 Iteration 2 RMS(Cart)= 0.01381304 RMS(Int)= 0.00797000 Iteration 3 RMS(Cart)= 0.00029790 RMS(Int)= 0.00796622 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00796622 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00796622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62982 0.00097 0.00150 0.00256 0.00338 2.63319 R2 2.64870 -0.00046 -0.00011 -0.00303 -0.00375 2.64494 R3 2.05622 0.00003 0.00057 -0.00074 -0.00017 2.05605 R4 2.66044 -0.00034 -0.00491 0.00664 0.00168 2.66212 R5 2.05925 -0.00006 -0.00001 -0.00040 -0.00041 2.05884 R6 2.64538 0.00166 -0.00299 0.01729 0.01506 2.66044 R7 2.89451 -0.01723 -0.08611 -0.00845 -0.09470 2.79981 R8 2.66204 0.00198 -0.01613 0.03705 0.02155 2.68360 R9 2.92194 -0.03141 -0.20732 0.04052 -0.16622 2.75571 R10 2.62893 0.00136 0.00138 0.00427 0.00567 2.63460 R11 2.05897 0.00021 0.00044 0.00072 0.00116 2.06014 R12 2.05745 -0.00001 0.00005 -0.00013 -0.00008 2.05737 R13 2.07279 -0.00419 -0.03578 0.02908 -0.00670 2.06609 R14 2.69317 0.00107 -0.01097 0.02380 0.01233 2.70550 R15 2.12278 0.00376 0.03982 -0.03902 0.00080 2.12358 R16 2.06521 -0.00586 -0.04337 0.02955 -0.01382 2.05139 R17 3.54192 0.00040 -0.00344 0.01947 0.01617 3.55809 R18 2.11328 0.00590 0.02931 -0.00566 0.02365 2.13692 R19 2.71225 0.00076 0.00159 -0.00050 0.00109 2.71333 R20 2.97747 0.00146 0.00236 0.00017 0.00232 2.97979 A1 2.08676 0.00024 0.00039 0.00125 0.00101 2.08777 A2 2.10027 -0.00013 -0.00042 -0.00037 -0.00048 2.09979 A3 2.09615 -0.00011 0.00002 -0.00087 -0.00055 2.09560 A4 2.10905 -0.00021 -0.00354 0.00625 0.00270 2.11174 A5 2.08727 0.00003 0.00157 -0.00381 -0.00224 2.08502 A6 2.08684 0.00018 0.00192 -0.00234 -0.00043 2.08641 A7 2.08956 0.00098 -0.00040 0.00272 0.00363 2.09318 A8 2.03001 0.00139 -0.00089 0.00466 0.00182 2.03184 A9 2.14850 -0.00205 0.00673 0.00028 0.00450 2.15299 A10 2.07648 -0.00128 0.00680 -0.01696 -0.01315 2.06333 A11 2.13553 0.00487 0.04518 0.00277 0.04221 2.17774 A12 2.02648 -0.00174 -0.02382 0.03714 0.00596 2.03243 A13 2.11302 0.00003 -0.00306 0.00558 0.00383 2.11686 A14 2.08243 0.00035 0.00053 0.00474 0.00457 2.08700 A15 2.08769 -0.00039 0.00247 -0.01014 -0.00836 2.07933 A16 2.09146 0.00023 -0.00025 0.00106 0.00087 2.09233 A17 2.09427 -0.00010 0.00076 -0.00161 -0.00091 2.09336 A18 2.09745 -0.00013 -0.00050 0.00055 0.00000 2.09746 A19 2.22408 -0.02288 -0.16900 -0.07016 -0.23728 1.98680 A20 1.95956 0.00485 0.02292 0.03136 0.03911 1.99867 A21 1.69400 0.02050 0.21705 -0.03107 0.19003 1.88403 A22 1.83566 0.00694 0.01164 0.04123 0.03550 1.87116 A23 1.89074 -0.00227 -0.01743 0.01188 0.01097 1.90171 A24 1.81588 -0.00430 -0.01846 0.02713 -0.00403 1.81186 A25 2.25426 -0.02257 -0.17813 -0.07985 -0.25138 2.00288 A26 1.98587 0.00779 0.05258 0.03202 0.06473 2.05061 A27 1.63271 0.01757 0.17735 0.08175 0.26339 1.89610 A28 1.86666 0.00718 0.02983 -0.00426 0.00169 1.86835 A29 1.81698 -0.00238 -0.01038 -0.00483 0.01031 1.82728 A30 1.83463 -0.00496 -0.01848 0.00196 -0.03994 1.79469 A31 1.71900 0.00205 0.00246 -0.00234 -0.00552 1.71347 A32 1.75333 -0.00405 -0.00540 0.00335 -0.00867 1.74466 A33 2.80855 0.00134 -0.00055 -0.00584 -0.01283 2.79572 A34 2.38593 -0.00189 0.00269 -0.00744 -0.00725 2.37868 D1 0.00866 0.00091 0.01309 -0.00689 0.00598 0.01464 D2 -3.14086 0.00055 0.00110 0.00791 0.00999 -3.13087 D3 -3.13661 0.00036 0.00754 -0.00556 0.00145 -3.13516 D4 -0.00294 0.00000 -0.00445 0.00924 0.00545 0.00251 D5 -0.00843 -0.00095 -0.01275 -0.00346 -0.01690 -0.02533 D6 3.13446 -0.00081 -0.01079 0.00170 -0.00887 3.12559 D7 3.13682 -0.00040 -0.00720 -0.00478 -0.01237 3.12445 D8 -0.00347 -0.00026 -0.00525 0.00037 -0.00434 -0.00782 D9 -0.00256 0.00019 -0.00388 0.02925 0.02655 0.02399 D10 -2.96397 -0.00144 -0.03506 -0.01595 -0.04816 -3.01213 D11 -3.13623 0.00055 0.00810 0.01446 0.02255 -3.11368 D12 0.18555 -0.00108 -0.02307 -0.03075 -0.05216 0.13339 D13 -0.00369 -0.00122 -0.00557 -0.04042 -0.04668 -0.05036 D14 2.80871 0.00505 0.08006 0.04838 0.12778 2.93648 D15 2.94494 0.00093 0.02683 0.00849 0.03317 2.97811 D16 -0.52585 0.00720 0.11246 0.09728 0.20762 -0.31823 D17 0.98999 0.00489 0.11634 -0.01204 0.08948 1.07947 D18 -2.98851 -0.00444 -0.06801 0.01766 -0.05365 -3.04217 D19 -1.09733 0.00175 0.01026 0.04153 0.06329 -1.03404 D20 -1.96473 0.00283 0.08495 -0.05922 0.01205 -1.95268 D21 0.33995 -0.00650 -0.09941 -0.02952 -0.13108 0.20887 D22 2.23113 -0.00031 -0.02114 -0.00566 -0.01413 2.21700 D23 0.00388 0.00119 0.00586 0.03057 0.03625 0.04012 D24 -3.12821 0.00161 0.02025 0.00837 0.02718 -3.10103 D25 -2.82870 -0.00592 -0.08926 -0.04715 -0.13089 -2.95959 D26 0.32240 -0.00550 -0.07488 -0.06936 -0.13996 0.18244 D27 -1.85729 -0.00101 0.03663 -0.03059 -0.01723 -1.87452 D28 0.59206 -0.00952 -0.12811 -0.11527 -0.24738 0.34468 D29 2.48105 -0.00489 -0.06325 -0.06675 -0.11035 2.37069 D30 0.96388 0.00513 0.12597 0.04651 0.15091 1.11479 D31 -2.86995 -0.00338 -0.03878 -0.03817 -0.07924 -2.94919 D32 -0.98096 0.00125 0.02609 0.01035 0.05779 -0.92317 D33 0.00220 -0.00011 0.00332 -0.00856 -0.00453 -0.00234 D34 -3.14070 -0.00025 0.00136 -0.01373 -0.01258 3.12991 D35 3.13425 -0.00053 -0.01111 0.01380 0.00457 3.13882 D36 -0.00864 -0.00066 -0.01307 0.00863 -0.00348 -0.01212 D37 -0.39205 0.01283 0.14707 0.01718 0.17077 -0.22128 D38 2.09224 -0.00863 -0.07423 -0.01222 -0.09142 2.00082 D39 -2.20453 -0.01017 -0.09644 0.02819 -0.06652 -2.27105 D40 2.63218 0.00648 0.06800 0.03589 0.10990 2.74208 D41 -0.47010 0.01201 0.12878 0.07725 0.21057 -0.25953 D42 -1.05321 -0.01216 -0.13479 -0.06440 -0.20511 -1.25832 D43 2.12771 -0.00663 -0.07401 -0.02303 -0.10444 2.02326 D44 0.87115 -0.01405 -0.14203 -0.07068 -0.20966 0.66149 D45 -2.23112 -0.00852 -0.08125 -0.02931 -0.10899 -2.34012 D46 0.45732 -0.01878 -0.18044 -0.04860 -0.22099 0.23633 D47 -2.56507 -0.00152 0.00382 0.07537 0.07940 -2.48567 Item Value Threshold Converged? Maximum Force 0.031409 0.000450 NO RMS Force 0.007185 0.000300 NO Maximum Displacement 0.360614 0.001800 NO RMS Displacement 0.080068 0.001200 NO Predicted change in Energy=-3.714396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.649672 -0.169790 0.002977 2 6 0 -4.682978 0.765044 0.002180 3 6 0 -6.030974 0.356362 0.022636 4 6 0 -6.348772 -1.014201 0.073553 5 6 0 -5.283175 -1.952312 0.039973 6 6 0 -3.952978 -1.536171 0.006590 7 1 0 -6.981155 1.940690 -1.111718 8 1 0 -2.612359 0.158334 -0.006899 9 1 0 -4.444017 1.827928 -0.010803 10 6 0 -7.045516 1.421976 -0.151427 11 6 0 -7.677921 -1.550362 0.342666 12 1 0 -5.505635 -3.019550 0.039773 13 1 0 -3.149868 -2.271090 -0.007867 14 1 0 -7.796181 -2.001617 1.322871 15 16 0 -9.147323 -0.402141 0.082646 16 8 0 -10.158735 -1.404002 -0.104283 17 8 0 -8.399723 0.983948 0.003482 18 1 0 -7.883325 -2.390032 -0.386373 19 1 0 -6.908747 2.168939 0.676919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393427 0.000000 3 C 2.438816 1.408734 0.000000 4 C 2.828985 2.438376 1.407846 0.000000 5 C 2.418075 2.783108 2.426825 1.420098 0.000000 6 C 1.399644 2.414231 2.810695 2.452910 1.394171 7 H 4.098225 2.811499 2.167879 3.245945 4.400567 8 H 1.088017 2.157694 3.424473 3.916898 3.404450 9 H 2.149896 1.089492 2.164499 3.422412 3.872593 10 C 3.753574 2.456977 1.481596 2.543821 3.811600 11 C 4.271786 3.800884 2.539774 1.458262 2.447038 12 H 3.401041 3.873155 3.416585 2.175648 1.090177 13 H 2.159950 3.401270 3.899385 3.437934 2.157523 14 H 4.721360 4.369287 3.219725 2.151924 2.821960 15 S 5.503136 4.615103 3.207890 2.864714 4.163711 16 O 6.625910 5.890671 4.489254 3.833977 4.908415 17 O 4.888159 3.723186 2.450551 2.864247 4.282035 18 H 4.796341 4.510843 3.337839 2.111704 2.670983 19 H 4.067606 2.716660 2.117547 3.287857 4.475812 6 7 8 9 10 6 C 0.000000 7 H 4.744368 0.000000 8 H 2.160738 4.846008 0.000000 9 H 3.399792 2.767995 2.478413 0.000000 10 C 4.282451 1.093328 4.612001 2.636734 0.000000 11 C 3.740100 3.845538 5.357402 4.689981 3.078775 12 H 2.147617 5.301610 4.297926 4.962623 4.704778 13 H 1.088715 5.799684 2.488176 4.298463 5.369862 14 H 4.088942 4.704601 5.771108 5.261283 3.802372 15 S 5.317239 3.407000 6.559566 5.206057 2.792810 16 O 6.208154 4.722171 7.707020 6.565981 4.204819 17 O 5.111218 2.042391 5.845966 4.044763 1.431692 18 H 4.041179 4.482766 5.866963 5.455371 3.910054 19 H 4.786831 1.804594 4.792607 2.581500 1.123751 11 12 13 14 15 11 C 0.000000 12 H 2.639902 0.000000 13 H 4.598433 2.472266 0.000000 14 H 1.085549 2.815871 4.840631 0.000000 15 S 1.882861 4.484926 6.282566 2.433529 0.000000 16 O 2.524999 4.927685 7.062956 2.824105 1.435835 17 O 2.656836 4.940148 6.177085 3.319435 1.576838 18 H 1.130811 2.496258 4.750056 1.754985 2.401953 19 H 3.812684 5.412494 5.857641 4.312578 3.460468 16 17 18 19 16 O 0.000000 17 O 2.967835 0.000000 18 H 2.495860 3.435461 0.000000 19 H 4.892709 2.020081 4.781695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.261567 0.227019 -0.007438 2 6 0 2.230223 1.163024 0.035718 3 6 0 0.881308 0.756910 0.030063 4 6 0 0.560455 -0.613733 0.009479 5 6 0 1.624218 -1.551323 -0.068055 6 6 0 2.955400 -1.137056 -0.074996 7 1 0 -0.061104 2.399433 -1.025245 8 1 0 4.299592 0.552849 0.003469 9 1 0 2.471448 2.224629 0.078122 10 6 0 -0.130318 1.832355 -0.093044 11 6 0 -0.770856 -1.159940 0.245693 12 1 0 1.399536 -2.616638 -0.123784 13 1 0 3.757027 -1.872102 -0.124022 14 1 0 -0.893906 -1.660543 1.201031 15 16 0 -2.236828 0.003446 0.039237 16 8 0 -3.249583 -0.985211 -0.202636 17 8 0 -1.486034 1.390061 0.034048 18 1 0 -0.975144 -1.960689 -0.526188 19 1 0 0.004752 2.535589 0.773000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472928 0.6687219 0.5260095 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 338.3224960214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003553 -0.000307 0.000246 Ang= 0.41 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) = -0.419969754151E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832790 0.001580068 0.000354741 2 6 0.001553261 -0.002076116 -0.000398462 3 6 0.008283582 -0.012865189 -0.011647790 4 6 0.022724159 0.004285776 0.013112289 5 6 0.000250610 0.003548451 -0.000864253 6 6 -0.003274151 -0.001053337 -0.000740652 7 1 -0.000657823 0.000297133 -0.005789467 8 1 -0.000065390 0.000173628 0.000241594 9 1 0.000059185 0.000002800 -0.000425361 10 6 -0.006320697 0.007467627 0.020676417 11 6 -0.019644332 -0.007757711 -0.027045754 12 1 -0.000533347 0.000923987 0.000863364 13 1 -0.000215448 -0.000161448 -0.000295232 14 1 0.002026114 -0.000882590 0.008277476 15 16 0.000240623 0.000209826 0.015053346 16 8 0.000340220 0.000811771 -0.006206119 17 8 -0.000636389 0.002778565 -0.007962788 18 1 0.000730834 0.001811539 0.007016854 19 1 -0.004028221 0.000905220 -0.004220201 ------------------------------------------------------------------- Cartesian Forces: Max 0.027045754 RMS 0.007664508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016136389 RMS 0.003065674 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.25D-02 DEPred=-3.71D-02 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 8.4853D-01 2.6568D+00 Trust test= 8.74D-01 RLast= 8.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00894 0.01226 0.01462 0.01752 Eigenvalues --- 0.02025 0.02048 0.02075 0.02129 0.02136 Eigenvalues --- 0.02166 0.02488 0.03697 0.05102 0.06168 Eigenvalues --- 0.07078 0.09602 0.10837 0.11766 0.12519 Eigenvalues --- 0.15999 0.16000 0.16000 0.16010 0.20939 Eigenvalues --- 0.21127 0.21997 0.22039 0.22619 0.23752 Eigenvalues --- 0.24128 0.24311 0.24760 0.27655 0.32672 Eigenvalues --- 0.32774 0.32849 0.34845 0.34860 0.34958 Eigenvalues --- 0.34979 0.35059 0.39585 0.40759 0.41592 Eigenvalues --- 0.44016 0.45090 0.46002 0.47012 0.55009 Eigenvalues --- 1.03106 RFO step: Lambda=-7.45363311D-03 EMin= 3.27291807D-03 Quartic linear search produced a step of 0.12846. Iteration 1 RMS(Cart)= 0.03462979 RMS(Int)= 0.00240548 Iteration 2 RMS(Cart)= 0.00197704 RMS(Int)= 0.00148694 Iteration 3 RMS(Cart)= 0.00001514 RMS(Int)= 0.00148690 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00148690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 -0.00197 0.00043 -0.00408 -0.00390 2.62929 R2 2.64494 0.00035 -0.00048 0.00133 0.00062 2.64556 R3 2.05605 -0.00001 -0.00002 -0.00005 -0.00007 2.05598 R4 2.66212 0.00012 0.00022 0.00066 0.00086 2.66298 R5 2.05884 0.00002 -0.00005 0.00008 0.00003 2.05887 R6 2.66044 -0.00298 0.00194 -0.00772 -0.00618 2.65427 R7 2.79981 0.01426 -0.01216 0.06332 0.05050 2.85031 R8 2.68360 -0.00482 0.00277 -0.01289 -0.00988 2.67372 R9 2.75571 0.01614 -0.02135 0.08907 0.06779 2.82351 R10 2.63460 -0.00319 0.00073 -0.00780 -0.00705 2.62755 R11 2.06014 -0.00080 0.00015 -0.00251 -0.00236 2.05777 R12 2.05737 -0.00005 -0.00001 -0.00014 -0.00015 2.05722 R13 2.06609 0.00519 -0.00086 0.01848 0.01762 2.08371 R14 2.70550 -0.00120 0.00158 -0.00314 -0.00164 2.70387 R15 2.12358 -0.00300 0.00010 -0.01121 -0.01111 2.11247 R16 2.05139 0.00762 -0.00178 0.02687 0.02510 2.07649 R17 3.55809 0.00067 0.00208 0.00316 0.00582 3.56391 R18 2.13692 -0.00600 0.00304 -0.02141 -0.01838 2.11855 R19 2.71333 0.00000 0.00014 -0.00007 0.00007 2.71340 R20 2.97979 0.00046 0.00030 0.00066 0.00145 2.98125 A1 2.08777 -0.00074 0.00013 -0.00189 -0.00204 2.08572 A2 2.09979 0.00018 -0.00006 -0.00030 -0.00022 2.09957 A3 2.09560 0.00056 -0.00007 0.00220 0.00226 2.09786 A4 2.11174 -0.00028 0.00035 0.00013 0.00041 2.11215 A5 2.08502 0.00008 -0.00029 -0.00044 -0.00070 2.08433 A6 2.08641 0.00020 -0.00006 0.00031 0.00029 2.08670 A7 2.09318 -0.00056 0.00047 -0.00385 -0.00273 2.09045 A8 2.03184 0.00200 0.00023 0.00705 0.00721 2.03904 A9 2.15299 -0.00135 0.00058 0.00096 -0.00064 2.15235 A10 2.06333 0.00105 -0.00169 0.00511 0.00240 2.06573 A11 2.17774 -0.00224 0.00542 -0.00490 -0.00237 2.17537 A12 2.03243 0.00151 0.00077 0.01005 0.00863 2.04107 A13 2.11686 0.00060 0.00049 0.00060 0.00157 2.11843 A14 2.08700 -0.00106 0.00059 -0.00547 -0.00513 2.08187 A15 2.07933 0.00045 -0.00107 0.00487 0.00355 2.08288 A16 2.09233 -0.00008 0.00011 -0.00053 -0.00042 2.09191 A17 2.09336 0.00031 -0.00012 0.00203 0.00192 2.09527 A18 2.09746 -0.00023 0.00000 -0.00148 -0.00148 2.09597 A19 1.98680 -0.00316 -0.03048 -0.01971 -0.04955 1.93725 A20 1.99867 0.00246 0.00502 0.01451 0.01600 2.01467 A21 1.88403 0.00619 0.02441 0.05045 0.07443 1.95846 A22 1.87116 -0.00212 0.00456 -0.04268 -0.03997 1.83119 A23 1.90171 -0.00068 0.00141 -0.00173 0.00155 1.90326 A24 1.81186 -0.00277 -0.00052 0.00096 -0.00216 1.80969 A25 2.00288 -0.00341 -0.03229 -0.03703 -0.06881 1.93407 A26 2.05061 0.00091 0.00832 0.00830 0.01329 2.06389 A27 1.89610 0.00148 0.03383 0.02218 0.05425 1.95035 A28 1.86835 -0.00012 0.00022 -0.02358 -0.02725 1.84109 A29 1.82728 -0.00033 0.00132 -0.00480 0.00004 1.82732 A30 1.79469 0.00196 -0.00513 0.04322 0.03398 1.82868 A31 1.71347 0.00128 -0.00071 -0.00042 -0.00669 1.70678 A32 1.74466 0.00220 -0.00111 0.01216 0.00795 1.75261 A33 2.79572 -0.00469 -0.00165 -0.03564 -0.03872 2.75700 A34 2.37868 -0.00037 -0.00093 0.00373 0.00355 2.38223 D1 0.01464 0.00008 0.00077 0.00001 0.00083 0.01547 D2 -3.13087 -0.00006 0.00128 -0.00018 0.00127 -3.12961 D3 -3.13516 0.00012 0.00019 0.00005 0.00020 -3.13496 D4 0.00251 -0.00003 0.00070 -0.00015 0.00063 0.00315 D5 -0.02533 -0.00009 -0.00217 -0.00542 -0.00768 -0.03300 D6 3.12559 -0.00019 -0.00114 -0.00775 -0.00894 3.11665 D7 3.12445 -0.00012 -0.00159 -0.00545 -0.00703 3.11742 D8 -0.00782 -0.00022 -0.00056 -0.00778 -0.00830 -0.01612 D9 0.02399 -0.00012 0.00341 0.00792 0.01144 0.03543 D10 -3.01213 -0.00103 -0.00619 -0.03442 -0.04023 -3.05236 D11 -3.11368 0.00003 0.00290 0.00812 0.01101 -3.10267 D12 0.13339 -0.00088 -0.00670 -0.03422 -0.04067 0.09272 D13 -0.05036 0.00007 -0.00600 -0.01046 -0.01661 -0.06697 D14 2.93648 0.00282 0.01641 0.07201 0.08805 3.02453 D15 2.97811 0.00127 0.00426 0.03530 0.03906 3.01717 D16 -0.31823 0.00401 0.02667 0.11777 0.14371 -0.17452 D17 1.07947 0.00234 0.01149 0.02388 0.03372 1.11319 D18 -3.04217 -0.00119 -0.00689 -0.03962 -0.04739 -3.08956 D19 -1.03404 0.00084 0.00813 0.00290 0.01274 -1.02130 D20 -1.95268 0.00134 0.00155 -0.01975 -0.01984 -1.97252 D21 0.20887 -0.00220 -0.01684 -0.08325 -0.10095 0.10792 D22 2.21700 -0.00017 -0.00182 -0.04074 -0.04082 2.17617 D23 0.04012 -0.00006 0.00466 0.00525 0.01004 0.05016 D24 -3.10103 0.00021 0.00349 0.01074 0.01424 -3.08679 D25 -2.95959 -0.00224 -0.01681 -0.06906 -0.08561 -3.04520 D26 0.18244 -0.00197 -0.01798 -0.06356 -0.08141 0.10103 D27 -1.87452 -0.00129 -0.00221 -0.02993 -0.03563 -1.91016 D28 0.34468 -0.00401 -0.03178 -0.09408 -0.12712 0.21756 D29 2.37069 0.00020 -0.01418 -0.01652 -0.02838 2.34232 D30 1.11479 0.00138 0.01939 0.05085 0.06719 1.18199 D31 -2.94919 -0.00134 -0.01018 -0.01331 -0.02429 -2.97348 D32 -0.92317 0.00287 0.00742 0.06426 0.07445 -0.84873 D33 -0.00234 0.00010 -0.00058 0.00285 0.00225 -0.00009 D34 3.12991 0.00020 -0.00162 0.00521 0.00354 3.13344 D35 3.13882 -0.00017 0.00059 -0.00262 -0.00195 3.13687 D36 -0.01212 -0.00007 -0.00045 -0.00026 -0.00066 -0.01279 D37 -0.22128 0.00387 0.02194 0.05819 0.07979 -0.14149 D38 2.00082 -0.00022 -0.01174 0.00825 -0.00429 1.99653 D39 -2.27105 -0.00314 -0.00854 -0.01109 -0.01958 -2.29063 D40 2.74208 -0.00032 0.01412 -0.01321 -0.00076 2.74132 D41 -0.25953 0.00345 0.02705 0.04890 0.07684 -0.18269 D42 -1.25832 -0.00449 -0.02635 -0.08094 -0.10930 -1.36762 D43 2.02326 -0.00072 -0.01342 -0.01883 -0.03171 1.99155 D44 0.66149 -0.00410 -0.02693 -0.07690 -0.10568 0.55581 D45 -2.34012 -0.00033 -0.01400 -0.01479 -0.02809 -2.36821 D46 0.23633 -0.00386 -0.02839 -0.03903 -0.06617 0.17016 D47 -2.48567 0.00217 0.01020 0.11351 0.12080 -2.36487 Item Value Threshold Converged? Maximum Force 0.016136 0.000450 NO RMS Force 0.003066 0.000300 NO Maximum Displacement 0.159761 0.001800 NO RMS Displacement 0.034532 0.001200 NO Predicted change in Energy=-4.917371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.631726 -0.173249 -0.018674 2 6 0 -4.664556 0.759033 -0.018738 3 6 0 -6.012267 0.349705 0.025254 4 6 0 -6.323567 -1.017120 0.113125 5 6 0 -5.262407 -1.952050 0.071791 6 6 0 -3.936173 -1.539476 0.006936 7 1 0 -7.000338 1.923564 -1.083524 8 1 0 -2.595142 0.156003 -0.046668 9 1 0 -4.426348 1.821718 -0.050055 10 6 0 -7.056515 1.431016 -0.098595 11 6 0 -7.700170 -1.563691 0.309764 12 1 0 -5.489825 -3.016858 0.086803 13 1 0 -3.135679 -2.276902 -0.016291 14 1 0 -7.810557 -1.991004 1.316067 15 16 0 -9.164056 -0.394031 0.095977 16 8 0 -10.164282 -1.384060 -0.188825 17 8 0 -8.413176 0.991141 0.016464 18 1 0 -7.911743 -2.416700 -0.386259 19 1 0 -6.960527 2.204915 0.702345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391362 0.000000 3 C 2.437701 1.409187 0.000000 4 C 2.824092 2.434014 1.404578 0.000000 5 C 2.414837 2.777696 2.421266 1.414872 0.000000 6 C 1.399972 2.411295 2.807046 2.446177 1.390439 7 H 4.108294 2.818826 2.163956 3.246168 4.401765 8 H 1.087979 2.155668 3.423366 3.911893 3.401798 9 H 2.147626 1.089505 2.165094 3.418343 3.867190 10 C 3.782754 2.485841 1.508319 2.564255 3.833143 11 C 4.312011 3.836393 2.567304 1.494136 2.479948 12 H 3.398495 3.866467 3.407416 2.166742 1.088926 13 H 2.161348 3.399173 3.895580 3.430223 2.153198 14 H 4.748515 4.386540 3.221640 2.146313 2.835984 15 S 5.537920 4.646312 3.239123 2.908077 4.201293 16 O 6.645999 5.904977 4.504553 3.870001 4.941549 17 O 4.921311 3.755963 2.485132 2.899814 4.311934 18 H 4.846312 4.556816 3.380880 2.174974 2.728496 19 H 4.154088 2.807493 2.190766 3.336826 4.534487 6 7 8 9 10 6 C 0.000000 7 H 4.750879 0.000000 8 H 2.162380 4.858508 0.000000 9 H 3.397225 2.775583 2.475466 0.000000 10 C 4.309465 1.102653 4.640281 2.659471 0.000000 11 C 3.776237 3.819943 5.398676 4.723174 3.090197 12 H 2.145430 5.297082 4.296982 4.955959 4.719372 13 H 1.088636 5.806762 2.492415 4.297167 5.397071 14 H 4.114432 4.662438 5.802348 5.277879 3.778897 15 S 5.352638 3.382919 6.593445 5.232279 2.794706 16 O 6.233122 4.663839 7.725535 6.574204 4.194164 17 O 5.142729 2.018785 5.878007 4.072969 1.430824 18 H 4.090144 4.489401 5.916111 5.497745 3.952098 19 H 4.863207 1.808334 4.880128 2.671144 1.117873 11 12 13 14 15 11 C 0.000000 12 H 2.654625 0.000000 13 H 4.631367 2.469851 0.000000 14 H 1.098829 2.819444 4.869435 0.000000 15 S 1.885940 4.514342 6.316576 2.422994 0.000000 16 O 2.520457 4.959087 7.087184 2.858863 1.435870 17 O 2.668627 4.961349 6.207507 3.308369 1.577607 18 H 1.121086 2.539619 4.792411 1.757659 2.427350 19 H 3.860516 5.459741 5.935705 4.324921 3.460888 16 17 18 19 16 O 0.000000 17 O 2.958056 0.000000 18 H 2.485811 3.467997 0.000000 19 H 4.892747 2.013422 4.842437 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.277773 0.240326 -0.039746 2 6 0 2.241891 1.168395 -0.000705 3 6 0 0.895491 0.753191 0.024190 4 6 0 0.588595 -0.617152 0.052735 5 6 0 1.652852 -1.545991 -0.027750 6 6 0 2.977784 -1.126714 -0.073372 7 1 0 -0.096731 2.370178 -1.016748 8 1 0 4.313297 0.573832 -0.052437 9 1 0 2.476642 2.232207 0.014065 10 6 0 -0.152185 1.835449 -0.054026 11 6 0 -0.786386 -1.176146 0.224190 12 1 0 1.428914 -2.611187 -0.058890 13 1 0 3.780713 -1.859858 -0.127527 14 1 0 -0.896284 -1.646797 1.211021 15 16 0 -2.253905 -0.003102 0.059487 16 8 0 -3.250620 -0.983166 -0.268773 17 8 0 -1.507500 1.386634 0.040545 18 1 0 -0.994530 -1.999037 -0.508177 19 1 0 -0.059462 2.574408 0.779629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3407884 0.6599279 0.5206008 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 337.4281721071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000405 0.000134 -0.001963 Ang= 0.23 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) = -0.465125607917E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349144 0.000716578 -0.000214918 2 6 -0.002214630 0.000745217 -0.000034749 3 6 -0.005756823 0.001418831 -0.002102648 4 6 -0.005277935 -0.002098762 0.002574345 5 6 -0.003527001 0.000105986 0.000185465 6 6 0.000339555 -0.000529682 0.000200725 7 1 0.001411272 0.001358049 -0.002473166 8 1 0.000041113 -0.000016229 0.000022620 9 1 -0.000306693 0.000149084 -0.000451555 10 6 0.002599153 -0.003172233 0.005010635 11 6 0.003476359 0.002976104 -0.010970182 12 1 -0.000402396 -0.000257039 0.000854982 13 1 0.000174240 -0.000074021 -0.000166140 14 1 0.000929985 -0.000409664 0.002758096 15 16 0.003909546 -0.003561701 0.013505388 16 8 -0.000751136 0.000837533 -0.007488415 17 8 0.001121027 0.001270871 -0.002536110 18 1 0.003600458 0.004332306 0.003967798 19 1 0.000284762 -0.003791226 -0.002642172 ------------------------------------------------------------------- Cartesian Forces: Max 0.013505388 RMS 0.003368066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011504595 RMS 0.002158174 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.52D-03 DEPred=-4.92D-03 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 1.4270D+00 1.2718D+00 Trust test= 9.18D-01 RLast= 4.24D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00857 0.01169 0.01478 0.01635 Eigenvalues --- 0.01996 0.02045 0.02072 0.02114 0.02136 Eigenvalues --- 0.02159 0.02182 0.03934 0.05193 0.06145 Eigenvalues --- 0.06903 0.09843 0.10708 0.11742 0.12849 Eigenvalues --- 0.15994 0.15999 0.16000 0.16003 0.18305 Eigenvalues --- 0.21064 0.21997 0.22341 0.22827 0.23959 Eigenvalues --- 0.24424 0.24703 0.25185 0.32231 0.32442 Eigenvalues --- 0.32706 0.33288 0.34845 0.34861 0.34958 Eigenvalues --- 0.35056 0.38005 0.39776 0.41108 0.42968 Eigenvalues --- 0.44186 0.45075 0.45998 0.47192 0.55061 Eigenvalues --- 1.03143 RFO step: Lambda=-3.67906752D-03 EMin= 3.13229685D-03 Quartic linear search produced a step of 0.11249. Iteration 1 RMS(Cart)= 0.04142162 RMS(Int)= 0.00423688 Iteration 2 RMS(Cart)= 0.00339605 RMS(Int)= 0.00165937 Iteration 3 RMS(Cart)= 0.00005871 RMS(Int)= 0.00165855 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00165855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62929 0.00049 -0.00044 0.00005 -0.00044 2.62886 R2 2.64556 0.00116 0.00007 0.00317 0.00328 2.64884 R3 2.05598 0.00003 -0.00001 0.00006 0.00005 2.05603 R4 2.66298 -0.00203 0.00010 -0.00466 -0.00464 2.65834 R5 2.05887 0.00009 0.00000 0.00027 0.00027 2.05914 R6 2.65427 -0.00298 -0.00069 -0.00923 -0.01130 2.64296 R7 2.85031 -0.00765 0.00568 -0.01597 -0.01167 2.83864 R8 2.67372 -0.00275 -0.00111 -0.00890 -0.00996 2.66376 R9 2.82351 -0.01150 0.00763 -0.03165 -0.02407 2.79944 R10 2.62755 0.00079 -0.00079 -0.00011 -0.00082 2.62673 R11 2.05777 0.00035 -0.00027 0.00030 0.00004 2.05781 R12 2.05722 0.00018 -0.00002 0.00049 0.00048 2.05770 R13 2.08371 0.00289 0.00198 0.01566 0.01764 2.10135 R14 2.70387 -0.00197 -0.00018 -0.00484 -0.00504 2.69883 R15 2.11247 -0.00449 -0.00125 -0.01900 -0.02025 2.09222 R16 2.07649 0.00259 0.00282 0.01704 0.01986 2.09635 R17 3.56391 -0.00365 0.00065 -0.01384 -0.01198 3.55193 R18 2.11855 -0.00644 -0.00207 -0.02645 -0.02851 2.09003 R19 2.71340 0.00143 0.00001 0.00150 0.00151 2.71491 R20 2.98125 0.00006 0.00016 0.00092 0.00222 2.98347 A1 2.08572 -0.00031 -0.00023 -0.00055 -0.00097 2.08476 A2 2.09957 0.00019 -0.00003 0.00011 0.00016 2.09972 A3 2.09786 0.00013 0.00025 0.00052 0.00084 2.09870 A4 2.11215 -0.00041 0.00005 -0.00150 -0.00174 2.11042 A5 2.08433 0.00054 -0.00008 0.00272 0.00278 2.08711 A6 2.08670 -0.00013 0.00003 -0.00121 -0.00104 2.08565 A7 2.09045 0.00036 -0.00031 0.00037 0.00066 2.09111 A8 2.03904 -0.00232 0.00081 -0.00611 -0.00432 2.03472 A9 2.15235 0.00196 -0.00007 0.00724 0.00486 2.15721 A10 2.06573 0.00184 0.00027 0.00667 0.00673 2.07247 A11 2.17537 0.00056 -0.00027 0.00044 -0.00084 2.17453 A12 2.04107 -0.00238 0.00097 -0.00585 -0.00490 2.03617 A13 2.11843 -0.00091 0.00018 -0.00300 -0.00286 2.11557 A14 2.08187 0.00007 -0.00058 -0.00214 -0.00270 2.07917 A15 2.08288 0.00084 0.00040 0.00515 0.00557 2.08845 A16 2.09191 -0.00054 -0.00005 -0.00088 -0.00098 2.09093 A17 2.09527 0.00020 0.00022 0.00050 0.00074 2.09601 A18 2.09597 0.00035 -0.00017 0.00042 0.00027 2.09624 A19 1.93725 -0.00066 -0.00557 -0.02111 -0.02578 1.91147 A20 2.01467 -0.00042 0.00180 0.00347 0.00400 2.01867 A21 1.95846 -0.00094 0.00837 0.01134 0.01920 1.97766 A22 1.83119 0.00125 -0.00450 0.00384 -0.00059 1.83060 A23 1.90326 0.00044 0.00017 0.00373 0.00401 1.90726 A24 1.80969 0.00056 -0.00024 -0.00015 -0.00035 1.80934 A25 1.93407 -0.00027 -0.00774 -0.03249 -0.03989 1.89418 A26 2.06389 0.00049 0.00149 0.01061 0.01342 2.07731 A27 1.95035 -0.00280 0.00610 -0.00155 0.00230 1.95265 A28 1.84109 -0.00036 -0.00307 -0.00550 -0.00982 1.83127 A29 1.82732 0.00048 0.00000 0.00360 0.00391 1.83123 A30 1.82868 0.00268 0.00382 0.02696 0.02998 1.85865 A31 1.70678 0.00408 -0.00075 0.00554 -0.00691 1.69987 A32 1.75261 0.00023 0.00089 0.00040 -0.00333 1.74928 A33 2.75700 -0.00611 -0.00436 -0.06338 -0.06882 2.68818 A34 2.38223 -0.00259 0.00040 -0.00851 -0.00497 2.37726 D1 0.01547 -0.00013 0.00009 -0.00941 -0.00922 0.00625 D2 -3.12961 -0.00005 0.00014 -0.00577 -0.00541 -3.13502 D3 -3.13496 0.00002 0.00002 -0.00012 -0.00013 -3.13510 D4 0.00315 0.00010 0.00007 0.00352 0.00368 0.00683 D5 -0.03300 0.00026 -0.00086 0.01154 0.01057 -0.02243 D6 3.11665 0.00011 -0.00101 0.00556 0.00444 3.12108 D7 3.11742 0.00012 -0.00079 0.00226 0.00150 3.11891 D8 -0.01612 -0.00004 -0.00093 -0.00372 -0.00464 -0.02076 D9 0.03543 -0.00020 0.00129 -0.00528 -0.00384 0.03159 D10 -3.05236 -0.00040 -0.00453 -0.03574 -0.03990 -3.09226 D11 -3.10267 -0.00028 0.00124 -0.00894 -0.00766 -3.11033 D12 0.09272 -0.00048 -0.00457 -0.03939 -0.04371 0.04901 D13 -0.06697 0.00030 -0.00187 0.01701 0.01487 -0.05210 D14 3.02453 0.00075 0.00990 0.04784 0.05787 3.08240 D15 3.01717 0.00037 0.00439 0.04909 0.05328 3.07044 D16 -0.17452 0.00082 0.01617 0.07993 0.09628 -0.07824 D17 1.11319 -0.00057 0.00379 -0.02177 -0.01826 1.09493 D18 -3.08956 0.00028 -0.00533 -0.03030 -0.03556 -3.12512 D19 -1.02130 0.00001 0.00143 -0.01935 -0.01809 -1.03940 D20 -1.97252 -0.00072 -0.00223 -0.05315 -0.05566 -2.02818 D21 0.10792 0.00013 -0.01136 -0.06169 -0.07297 0.03495 D22 2.17617 -0.00014 -0.00459 -0.05073 -0.05550 2.12068 D23 0.05016 -0.00023 0.00113 -0.01518 -0.01377 0.03640 D24 -3.08679 -0.00035 0.00160 -0.01966 -0.01789 -3.10468 D25 -3.04520 -0.00072 -0.00963 -0.04378 -0.05346 -3.09866 D26 0.10103 -0.00083 -0.00916 -0.04826 -0.05758 0.04345 D27 -1.91016 -0.00126 -0.00401 -0.03372 -0.03876 -1.94892 D28 0.21756 -0.00160 -0.01430 -0.06125 -0.07605 0.14151 D29 2.34232 0.00005 -0.00319 -0.01665 -0.02028 2.32203 D30 1.18199 -0.00071 0.00756 -0.00296 0.00372 1.18571 D31 -2.97348 -0.00106 -0.00273 -0.03049 -0.03357 -3.00705 D32 -0.84873 0.00060 0.00837 0.01411 0.02220 -0.82652 D33 -0.00009 -0.00004 0.00025 0.00096 0.00110 0.00101 D34 3.13344 0.00012 0.00040 0.00695 0.00723 3.14068 D35 3.13687 0.00008 -0.00022 0.00543 0.00521 -3.14111 D36 -0.01279 0.00023 -0.00007 0.01141 0.01135 -0.00144 D37 -0.14149 -0.00010 0.00898 0.04038 0.04772 -0.09377 D38 1.99653 -0.00027 -0.00048 0.01857 0.01714 2.01367 D39 -2.29063 0.00092 -0.00220 0.02411 0.02120 -2.26944 D40 2.74132 -0.00353 -0.00009 -0.07610 -0.07960 2.66172 D41 -0.18269 0.00102 0.00864 0.02821 0.03740 -0.14529 D42 -1.36762 -0.00384 -0.01229 -0.11669 -0.13155 -1.49917 D43 1.99155 0.00071 -0.00357 -0.01237 -0.01455 1.97700 D44 0.55581 -0.00240 -0.01189 -0.10424 -0.11930 0.43651 D45 -2.36821 0.00216 -0.00316 0.00007 -0.00230 -2.37051 D46 0.17016 -0.00058 -0.00744 -0.02532 -0.03163 0.13853 D47 -2.36487 0.00286 0.01359 0.19288 0.19996 -2.16491 Item Value Threshold Converged? Maximum Force 0.011505 0.000450 NO RMS Force 0.002158 0.000300 NO Maximum Displacement 0.253393 0.001800 NO RMS Displacement 0.042287 0.001200 NO Predicted change in Energy=-2.039478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.642504 -0.175981 -0.053452 2 6 0 -4.675577 0.755686 -0.054513 3 6 0 -6.019033 0.345342 0.020569 4 6 0 -6.325328 -1.014430 0.135784 5 6 0 -5.272228 -1.951061 0.109825 6 6 0 -3.946956 -1.542462 0.015955 7 1 0 -6.992982 1.937853 -1.039844 8 1 0 -2.606674 0.152760 -0.105809 9 1 0 -4.441653 1.818231 -0.114620 10 6 0 -7.057674 1.427992 -0.053754 11 6 0 -7.694383 -1.557634 0.294385 12 1 0 -5.506087 -3.013215 0.164071 13 1 0 -3.147490 -2.281525 -0.001807 14 1 0 -7.788259 -1.984750 1.313891 15 16 0 -9.162061 -0.396588 0.118925 16 8 0 -10.118633 -1.373194 -0.322915 17 8 0 -8.413955 0.991753 0.045426 18 1 0 -7.882488 -2.406947 -0.388635 19 1 0 -6.965090 2.180125 0.753415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391131 0.000000 3 C 2.434163 1.406731 0.000000 4 C 2.817153 2.427180 1.398596 0.000000 5 C 2.415278 2.776594 2.416433 1.409599 0.000000 6 C 1.401705 2.411916 2.803092 2.439227 1.390004 7 H 4.082520 2.781863 2.146892 3.247128 4.405268 8 H 1.088005 2.155576 3.420124 3.905007 3.402608 9 H 2.149247 1.089649 2.162361 3.410997 3.866237 10 C 3.773078 2.475153 1.502143 2.556890 3.825255 11 C 4.295077 3.819211 2.550116 1.481397 2.460829 12 H 3.401493 3.865507 3.400531 2.160347 1.088947 13 H 2.163566 3.400364 3.891874 3.423903 2.153179 14 H 4.725310 4.367070 3.198776 2.114148 2.789502 15 S 5.526654 4.635338 3.230908 2.903286 4.188946 16 O 6.591372 5.850729 4.458483 3.837745 4.899881 17 O 4.913260 3.747156 2.480749 2.897464 4.305200 18 H 4.802814 4.516432 3.348881 2.153803 2.696247 19 H 4.152331 2.814897 2.190552 3.316014 4.510730 6 7 8 9 10 6 C 0.000000 7 H 4.744004 0.000000 8 H 2.164477 4.826870 0.000000 9 H 3.399416 2.716547 2.478107 0.000000 10 C 4.301747 1.111988 4.630370 2.645668 0.000000 11 C 3.757787 3.806647 5.382415 4.705742 3.072550 12 H 2.148474 5.307857 4.301492 4.955155 4.709480 13 H 1.088887 5.802454 2.495805 4.300648 5.390061 14 H 4.078708 4.643204 5.782155 5.263371 3.748469 15 S 5.340501 3.390762 6.582202 5.219408 2.790584 16 O 6.183291 4.609416 7.668455 6.515880 4.157952 17 O 5.135873 2.022889 5.869522 4.060525 1.428159 18 H 4.049621 4.482475 5.870800 5.455873 3.936905 19 H 4.848777 1.809766 4.883059 2.692989 1.107157 11 12 13 14 15 11 C 0.000000 12 H 2.631414 0.000000 13 H 4.613674 2.475049 0.000000 14 H 1.109339 2.754657 4.832791 0.000000 15 S 1.879599 4.496101 6.304176 2.416099 0.000000 16 O 2.508399 4.919594 7.037401 2.912693 1.436667 17 O 2.660665 4.950711 6.200986 3.295461 1.578783 18 H 1.105998 2.514026 4.752428 1.756623 2.436487 19 H 3.835808 5.426491 5.920368 4.282280 3.445100 16 17 18 19 16 O 0.000000 17 O 2.938465 0.000000 18 H 2.464409 3.467279 0.000000 19 H 4.871283 2.003169 4.815301 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.264660 0.249201 -0.084863 2 6 0 2.225551 1.173491 -0.050411 3 6 0 0.885002 0.751899 0.013462 4 6 0 0.587870 -0.613086 0.081293 5 6 0 1.646964 -1.541248 0.019613 6 6 0 2.969290 -1.120857 -0.063054 7 1 0 -0.102166 2.374431 -0.987555 8 1 0 4.298183 0.586412 -0.128144 9 1 0 2.452396 2.239016 -0.073496 10 6 0 -0.160856 1.829626 -0.019950 11 6 0 -0.777187 -1.170572 0.223999 12 1 0 1.420165 -2.606176 0.036854 13 1 0 3.773494 -1.853541 -0.108926 14 1 0 -0.865507 -1.634058 1.227998 15 16 0 -2.252857 -0.013755 0.093354 16 8 0 -3.204257 -0.980425 -0.380354 17 8 0 -1.513997 1.381219 0.067123 18 1 0 -0.961623 -1.996440 -0.488151 19 1 0 -0.070969 2.553360 0.813074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3366426 0.6657625 0.5256278 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 338.1214725196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000219 0.000192 -0.001627 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) = -0.494864730695E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514280 -0.000487592 0.000263769 2 6 0.001073079 0.001421197 -0.000399477 3 6 -0.003360470 0.004167217 0.002447148 4 6 -0.003424277 -0.000114772 -0.003354650 5 6 0.001535723 -0.002913543 0.000375459 6 6 0.001509492 0.000305832 -0.000037409 7 1 0.000075609 0.001391757 0.000655854 8 1 -0.000030663 -0.000195827 -0.000237105 9 1 0.000137473 0.000113786 -0.000286156 10 6 0.000805787 -0.002544088 -0.007517746 11 6 -0.000672337 0.002696906 0.004606581 12 1 0.000368686 -0.000652773 0.000357025 13 1 0.000151667 0.000168817 0.000050326 14 1 -0.001516870 -0.000621742 -0.000105644 15 16 0.004957019 -0.007267357 0.014154630 16 8 -0.002873848 0.001588855 -0.009823559 17 8 -0.000792218 0.004170721 -0.001134127 18 1 0.000431394 -0.000169905 -0.000999599 19 1 0.001110474 -0.001057491 0.000984681 ------------------------------------------------------------------- Cartesian Forces: Max 0.014154630 RMS 0.003196440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009726511 RMS 0.001879175 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.97D-03 DEPred=-2.04D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 2.1390D+00 1.1408D+00 Trust test= 1.46D+00 RLast= 3.80D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00470 0.00940 0.01316 0.01478 Eigenvalues --- 0.02011 0.02042 0.02072 0.02113 0.02136 Eigenvalues --- 0.02150 0.02174 0.04296 0.05409 0.06201 Eigenvalues --- 0.06935 0.09892 0.10809 0.12038 0.12866 Eigenvalues --- 0.15468 0.16000 0.16000 0.16003 0.16321 Eigenvalues --- 0.21018 0.21999 0.22459 0.23026 0.24012 Eigenvalues --- 0.24474 0.24899 0.25731 0.32194 0.32696 Eigenvalues --- 0.32816 0.34622 0.34847 0.34957 0.34990 Eigenvalues --- 0.35056 0.37222 0.40159 0.40989 0.43380 Eigenvalues --- 0.44768 0.45982 0.46940 0.52840 0.64013 Eigenvalues --- 1.03792 RFO step: Lambda=-4.88396682D-03 EMin= 2.60904880D-03 Quartic linear search produced a step of 0.84470. Iteration 1 RMS(Cart)= 0.07573501 RMS(Int)= 0.03090832 Iteration 2 RMS(Cart)= 0.02442818 RMS(Int)= 0.01083119 Iteration 3 RMS(Cart)= 0.00751969 RMS(Int)= 0.00852548 Iteration 4 RMS(Cart)= 0.00029794 RMS(Int)= 0.00852173 Iteration 5 RMS(Cart)= 0.00000968 RMS(Int)= 0.00852172 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00852172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62886 0.00107 -0.00037 0.00171 0.00128 2.63014 R2 2.64884 0.00017 0.00277 0.00248 0.00555 2.65439 R3 2.05603 -0.00008 0.00004 -0.00026 -0.00022 2.05581 R4 2.65834 0.00199 -0.00392 0.00321 -0.00107 2.65727 R5 2.05914 0.00016 0.00023 0.00082 0.00105 2.06018 R6 2.64296 0.00310 -0.00955 -0.00010 -0.01556 2.62740 R7 2.83864 -0.00245 -0.00986 -0.01084 -0.02683 2.81181 R8 2.66376 0.00445 -0.00842 0.00530 -0.00305 2.66070 R9 2.79944 0.00073 -0.02033 0.00191 -0.01888 2.78056 R10 2.62673 0.00163 -0.00070 0.00296 0.00263 2.62935 R11 2.05781 0.00058 0.00003 0.00189 0.00192 2.05973 R12 2.05770 0.00000 0.00040 0.00026 0.00067 2.05836 R13 2.10135 0.00006 0.01490 0.01331 0.02821 2.12956 R14 2.69883 0.00019 -0.00425 -0.00380 -0.00810 2.69073 R15 2.09222 0.00009 -0.01710 -0.01284 -0.02994 2.06228 R16 2.09635 0.00027 0.01678 0.01690 0.03368 2.13002 R17 3.55193 -0.00231 -0.01012 -0.02097 -0.02585 3.52608 R18 2.09003 0.00067 -0.02409 -0.01821 -0.04230 2.04774 R19 2.71491 0.00385 0.00127 0.00617 0.00744 2.72235 R20 2.98347 0.00319 0.00188 0.01006 0.01689 3.00036 A1 2.08476 0.00078 -0.00082 0.00197 0.00052 2.08528 A2 2.09972 -0.00021 0.00013 0.00010 0.00052 2.10024 A3 2.09870 -0.00056 0.00071 -0.00207 -0.00107 2.09764 A4 2.11042 0.00017 -0.00147 -0.00129 -0.00404 2.10638 A5 2.08711 -0.00020 0.00235 0.00070 0.00369 2.09080 A6 2.08565 0.00004 -0.00088 0.00059 0.00034 2.08600 A7 2.09111 -0.00025 0.00056 -0.00032 0.00252 2.09363 A8 2.03472 -0.00070 -0.00365 -0.00511 -0.00415 2.03056 A9 2.15721 0.00094 0.00411 0.00562 0.00149 2.15870 A10 2.07247 -0.00063 0.00569 0.00380 0.00898 2.08144 A11 2.17453 0.00006 -0.00071 -0.00386 -0.00715 2.16737 A12 2.03617 0.00057 -0.00413 0.00017 -0.00277 2.03341 A13 2.11557 -0.00045 -0.00242 -0.00383 -0.00667 2.10889 A14 2.07917 0.00072 -0.00228 0.00265 0.00058 2.07975 A15 2.08845 -0.00027 0.00470 0.00117 0.00608 2.09453 A16 2.09093 0.00040 -0.00083 0.00075 -0.00028 2.09065 A17 2.09601 -0.00043 0.00062 -0.00187 -0.00118 2.09483 A18 2.09624 0.00003 0.00023 0.00113 0.00144 2.09768 A19 1.91147 0.00183 -0.02178 0.00476 -0.01186 1.89960 A20 2.01867 -0.00014 0.00338 0.00266 0.00297 2.02165 A21 1.97766 -0.00258 0.01622 -0.00900 0.00346 1.98112 A22 1.83060 0.00055 -0.00050 0.00453 0.00445 1.83504 A23 1.90726 -0.00001 0.00338 -0.00042 0.00278 1.91004 A24 1.80934 0.00050 -0.00029 -0.00202 -0.00096 1.80838 A25 1.89418 0.00347 -0.03370 0.00273 -0.02994 1.86424 A26 2.07731 -0.00118 0.01133 0.00394 0.02414 2.10145 A27 1.95265 -0.00206 0.00195 -0.01715 -0.02296 1.92969 A28 1.83127 -0.00137 -0.00830 -0.01124 -0.02247 1.80880 A29 1.83123 -0.00022 0.00330 0.00196 0.00593 1.83716 A30 1.85865 0.00146 0.02532 0.01984 0.04200 1.90065 A31 1.69987 0.00497 -0.00584 0.01490 -0.05422 1.64565 A32 1.74928 0.00183 -0.00281 0.00604 -0.01812 1.73117 A33 2.68818 -0.00973 -0.05813 -0.15332 -0.21591 2.47227 A34 2.37726 -0.00157 -0.00419 -0.01028 0.00101 2.37827 D1 0.00625 0.00006 -0.00779 -0.00215 -0.00989 -0.00364 D2 -3.13502 0.00020 -0.00457 -0.00070 -0.00510 -3.14011 D3 -3.13510 -0.00009 -0.00011 -0.00213 -0.00236 -3.13745 D4 0.00683 0.00005 0.00311 -0.00068 0.00244 0.00927 D5 -0.02243 0.00010 0.00893 0.00952 0.01824 -0.00418 D6 3.12108 0.00001 0.00375 0.00518 0.00869 3.12978 D7 3.11891 0.00025 0.00126 0.00949 0.01072 3.12963 D8 -0.02076 0.00015 -0.00392 0.00516 0.00117 -0.01959 D9 0.03159 -0.00018 -0.00325 -0.01561 -0.01826 0.01333 D10 -3.09226 0.00020 -0.03370 -0.02714 -0.06102 3.12991 D11 -3.11033 -0.00031 -0.00647 -0.01705 -0.02304 -3.13337 D12 0.04901 0.00006 -0.03692 -0.02858 -0.06580 -0.01679 D13 -0.05210 0.00016 0.01256 0.02532 0.03719 -0.01491 D14 3.08240 0.00040 0.04888 0.04374 0.09320 -3.10758 D15 3.07044 -0.00026 0.04500 0.03758 0.08318 -3.12956 D16 -0.07824 -0.00002 0.08132 0.05600 0.13919 0.06095 D17 1.09493 -0.00102 -0.01542 -0.01870 -0.03503 1.05990 D18 -3.12512 0.00093 -0.03004 -0.00759 -0.03606 3.12200 D19 -1.03940 -0.00057 -0.01528 -0.01543 -0.03230 -1.07170 D20 -2.02818 -0.00062 -0.04702 -0.03063 -0.07956 -2.10774 D21 0.03495 0.00133 -0.06163 -0.01952 -0.08059 -0.04564 D22 2.12068 -0.00017 -0.04688 -0.02737 -0.07683 2.04385 D23 0.03640 0.00002 -0.01163 -0.01824 -0.02923 0.00716 D24 -3.10468 -0.00015 -0.01511 -0.02038 -0.03496 -3.13964 D25 -3.09866 -0.00020 -0.04516 -0.03520 -0.08099 3.10353 D26 0.04345 -0.00037 -0.04864 -0.03734 -0.08672 -0.04327 D27 -1.94892 -0.00104 -0.03274 -0.04609 -0.08151 -2.03044 D28 0.14151 -0.00081 -0.06424 -0.05615 -0.11990 0.02160 D29 2.32203 -0.00171 -0.01713 -0.04051 -0.05930 2.26273 D30 1.18571 -0.00080 0.00315 -0.02800 -0.02686 1.15885 D31 -3.00705 -0.00058 -0.02835 -0.03806 -0.06525 -3.07230 D32 -0.82652 -0.00148 0.01876 -0.02242 -0.00465 -0.83117 D33 0.00101 -0.00016 0.00093 0.00078 0.00144 0.00244 D34 3.14068 -0.00006 0.00611 0.00512 0.01100 -3.13151 D35 -3.14111 0.00001 0.00440 0.00294 0.00721 -3.13390 D36 -0.00144 0.00011 0.00959 0.00727 0.01677 0.01534 D37 -0.09377 -0.00204 0.04031 -0.01246 0.01694 -0.07683 D38 2.01367 0.00057 0.01448 -0.00162 0.00696 2.02063 D39 -2.26944 0.00097 0.01790 -0.00114 0.01137 -2.25806 D40 2.66172 -0.00684 -0.06724 -0.16775 -0.24361 2.41812 D41 -0.14529 0.00019 0.03159 0.02254 0.05051 -0.09478 D42 -1.49917 -0.00415 -0.11112 -0.17074 -0.28592 -1.78509 D43 1.97700 0.00288 -0.01229 0.01955 0.00820 1.98520 D44 0.43651 -0.00439 -0.10077 -0.16535 -0.27248 0.16403 D45 -2.37051 0.00264 -0.00194 0.02494 0.02163 -2.34887 D46 0.13853 0.00135 -0.02672 0.00919 -0.00629 0.13224 D47 -2.16491 0.00092 0.16891 0.26571 0.39369 -1.77121 Item Value Threshold Converged? Maximum Force 0.009727 0.000450 NO RMS Force 0.001879 0.000300 NO Maximum Displacement 0.568908 0.001800 NO RMS Displacement 0.090960 0.001200 NO Predicted change in Energy=-4.614279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.664905 -0.180786 -0.119578 2 6 0 -4.699476 0.750223 -0.123532 3 6 0 -6.036399 0.337994 0.017890 4 6 0 -6.333701 -1.010558 0.179527 5 6 0 -5.285743 -1.950878 0.181077 6 6 0 -3.963255 -1.544998 0.031876 7 1 0 -7.014291 1.962342 -0.968031 8 1 0 -2.632311 0.144830 -0.225547 9 1 0 -4.473889 1.810217 -0.242124 10 6 0 -7.063139 1.414924 0.015779 11 6 0 -7.698551 -1.548196 0.294277 12 1 0 -5.520769 -3.007837 0.306067 13 1 0 -3.161487 -2.282266 0.025186 14 1 0 -7.784406 -2.003200 1.321940 15 16 0 -9.173561 -0.409932 0.192508 16 8 0 -9.947752 -1.309564 -0.623968 17 8 0 -8.414899 0.983607 0.134653 18 1 0 -7.842460 -2.371682 -0.395202 19 1 0 -6.948062 2.127716 0.834097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391809 0.000000 3 C 2.431464 1.406164 0.000000 4 C 2.810776 2.421340 1.390362 0.000000 5 C 2.418830 2.780727 2.414342 1.407984 0.000000 6 C 1.404644 2.415411 2.800675 2.434428 1.391393 7 H 4.065865 2.746048 2.137012 3.258562 4.429629 8 H 1.087890 2.156404 3.418244 3.898627 3.405589 9 H 2.152572 1.090202 2.162519 3.404918 3.870922 10 C 3.756675 2.459296 1.487944 2.538081 3.809865 11 C 4.279181 3.801546 2.529200 1.471407 2.448797 12 H 3.408463 3.870671 3.397573 2.160091 1.089965 13 H 2.165780 3.403457 3.889850 3.421111 2.155594 14 H 4.729637 4.380357 3.199573 2.096424 2.747294 15 S 5.522246 4.632848 3.229809 2.902710 4.182077 16 O 6.403337 5.660174 4.292448 3.714347 4.774276 17 O 4.897233 3.731688 2.467329 2.882723 4.290102 18 H 4.725248 4.438293 3.282506 2.111712 2.654425 19 H 4.125264 2.805473 2.168047 3.264148 4.452489 6 7 8 9 10 6 C 0.000000 7 H 4.755004 0.000000 8 H 2.166379 4.801706 0.000000 9 H 3.404892 2.646455 2.482982 0.000000 10 C 4.286102 1.126914 4.615584 2.631917 0.000000 11 C 3.744503 3.792824 5.366875 4.686696 3.043253 12 H 2.154281 5.343839 4.308725 4.960858 4.692972 13 H 1.089239 5.817841 2.496736 4.306074 5.375145 14 H 4.058991 4.643551 5.792481 5.286584 3.729592 15 S 5.334928 3.411302 6.578030 5.215830 2.795570 16 O 6.024929 4.407828 7.469249 6.312053 4.019092 17 O 5.120697 2.033602 5.854197 4.044355 1.423875 18 H 3.989240 4.449468 5.788546 5.372056 3.887754 19 H 4.800151 1.810911 4.866250 2.716724 1.091312 11 12 13 14 15 11 C 0.000000 12 H 2.621722 0.000000 13 H 4.603935 2.484262 0.000000 14 H 1.127161 2.676817 4.809452 0.000000 15 S 1.865919 4.483848 6.299100 2.396637 0.000000 16 O 2.441111 4.831903 6.886287 2.991280 1.440605 17 O 2.636032 4.933255 6.186780 3.275392 1.587723 18 H 1.083615 2.507334 4.700662 1.757193 2.442478 19 H 3.790379 5.356294 5.868597 4.242868 3.435715 16 17 18 19 16 O 0.000000 17 O 2.860730 0.000000 18 H 2.369111 3.444764 0.000000 19 H 4.789466 1.987415 4.749285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233505 0.278104 -0.165771 2 6 0 2.183098 1.190948 -0.143604 3 6 0 0.854417 0.752769 -0.002518 4 6 0 0.581393 -0.603819 0.132516 5 6 0 1.645328 -1.525688 0.107666 6 6 0 2.959633 -1.093943 -0.041241 7 1 0 -0.157742 2.380269 -0.947819 8 1 0 4.259629 0.623691 -0.271329 9 1 0 2.389659 2.256941 -0.241237 10 6 0 -0.190653 1.811577 0.024519 11 6 0 -0.773233 -1.167284 0.244469 12 1 0 1.429320 -2.588945 0.211818 13 1 0 3.773880 -1.816924 -0.068504 14 1 0 -0.844440 -1.645156 1.262830 15 16 0 -2.268212 -0.052832 0.175977 16 8 0 -3.032246 -0.948407 -0.654409 17 8 0 -1.533990 1.354534 0.142753 18 1 0 -0.907555 -1.978497 -0.461301 19 1 0 -0.082402 2.508936 0.856944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3099169 0.6785350 0.5395345 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5097594753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002682 0.001625 -0.005401 Ang= -0.72 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) = -0.539118328301E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638646 -0.001273885 0.000724911 2 6 0.005071986 0.000338169 -0.000735271 3 6 0.004917850 0.004662167 0.004905137 4 6 -0.000153457 -0.001482123 -0.007271418 5 6 0.006901639 -0.003451768 0.000827414 6 6 0.000261690 0.001127595 -0.000284013 7 1 -0.001918231 -0.000727405 0.005482819 8 1 -0.000117525 -0.000287512 -0.000403598 9 1 0.000499784 -0.000295151 0.000046031 10 6 -0.004651515 -0.000286143 -0.022372678 11 6 -0.000431319 0.002938813 0.031778177 12 1 0.001040512 -0.000156018 -0.000512093 13 1 -0.000100756 0.000404314 0.000342583 14 1 -0.001981487 -0.000312169 -0.005724352 15 16 0.015489861 -0.016456218 0.009151694 16 8 -0.013829371 0.004966356 -0.014612913 17 8 -0.006644984 0.013837937 0.001063865 18 1 -0.004941254 -0.008108316 -0.009463566 19 1 0.001225222 0.004561358 0.007057270 ------------------------------------------------------------------- Cartesian Forces: Max 0.031778177 RMS 0.007657668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014106462 RMS 0.004441999 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.43D-03 DEPred=-4.61D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-01 DXNew= 2.1390D+00 2.2250D+00 Trust test= 9.59D-01 RLast= 7.42D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00625 0.00896 0.01306 0.01483 Eigenvalues --- 0.02031 0.02049 0.02075 0.02132 0.02137 Eigenvalues --- 0.02165 0.02987 0.04061 0.05229 0.06211 Eigenvalues --- 0.06951 0.09975 0.11044 0.12067 0.12863 Eigenvalues --- 0.15383 0.15999 0.16000 0.16003 0.16190 Eigenvalues --- 0.21314 0.22000 0.22479 0.23122 0.23947 Eigenvalues --- 0.24486 0.24990 0.25678 0.32116 0.32694 Eigenvalues --- 0.32831 0.34808 0.34847 0.34954 0.35020 Eigenvalues --- 0.35062 0.38006 0.40291 0.41089 0.43638 Eigenvalues --- 0.44817 0.45983 0.47046 0.52969 0.70468 Eigenvalues --- 1.05441 RFO step: Lambda=-6.62695895D-03 EMin= 2.77655998D-03 Quartic linear search produced a step of -0.04477. Iteration 1 RMS(Cart)= 0.06195080 RMS(Int)= 0.00478667 Iteration 2 RMS(Cart)= 0.00469634 RMS(Int)= 0.00041189 Iteration 3 RMS(Cart)= 0.00001771 RMS(Int)= 0.00041165 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63014 -0.00022 -0.00006 -0.00057 -0.00059 2.62954 R2 2.65439 -0.00159 -0.00025 0.00160 0.00140 2.65579 R3 2.05581 -0.00016 0.00001 -0.00023 -0.00022 2.05560 R4 2.65727 0.00504 0.00005 0.00161 0.00164 2.65891 R5 2.06018 -0.00019 -0.00005 0.00000 -0.00005 2.06014 R6 2.62740 0.01067 0.00070 0.00157 0.00242 2.62982 R7 2.81181 0.00898 0.00120 -0.00131 0.00007 2.81187 R8 2.66070 0.00812 0.00014 0.00068 0.00079 2.66149 R9 2.78056 0.01212 0.00085 -0.01056 -0.00963 2.77092 R10 2.62935 -0.00027 -0.00012 -0.00033 -0.00044 2.62892 R11 2.05973 -0.00013 -0.00009 0.00038 0.00029 2.06003 R12 2.05836 -0.00035 -0.00003 0.00000 -0.00003 2.05833 R13 2.12956 -0.00522 -0.00126 0.00856 0.00730 2.13686 R14 2.69073 0.00159 0.00036 -0.00558 -0.00527 2.68546 R15 2.06228 0.00840 0.00134 -0.00634 -0.00500 2.05728 R16 2.13002 -0.00494 -0.00151 0.01072 0.00921 2.13924 R17 3.52608 0.00302 0.00116 -0.01164 -0.01060 3.51548 R18 2.04774 0.01284 0.00189 -0.00835 -0.00646 2.04128 R19 2.72235 0.01261 -0.00033 0.01217 0.01184 2.73419 R20 3.00036 0.00841 -0.00076 0.01585 0.01486 3.01522 A1 2.08528 0.00178 -0.00002 0.00176 0.00176 2.08704 A2 2.10024 -0.00067 -0.00002 -0.00002 -0.00005 2.10019 A3 2.09764 -0.00110 0.00005 -0.00176 -0.00173 2.09591 A4 2.10638 0.00079 0.00018 -0.00111 -0.00097 2.10541 A5 2.09080 -0.00096 -0.00017 0.00094 0.00079 2.09159 A6 2.08600 0.00017 -0.00002 0.00016 0.00017 2.08617 A7 2.09363 -0.00165 -0.00011 -0.00191 -0.00209 2.09153 A8 2.03056 0.00182 0.00019 -0.00421 -0.00395 2.02661 A9 2.15870 -0.00015 -0.00007 0.00550 0.00520 2.16390 A10 2.08144 -0.00319 -0.00040 0.00399 0.00361 2.08505 A11 2.16737 -0.00026 0.00032 -0.00389 -0.00397 2.16340 A12 2.03341 0.00343 0.00012 -0.00109 -0.00075 2.03266 A13 2.10889 0.00064 0.00030 -0.00341 -0.00318 2.10571 A14 2.07975 0.00079 -0.00003 0.00154 0.00156 2.08130 A15 2.09453 -0.00143 -0.00027 0.00185 0.00162 2.09615 A16 2.09065 0.00164 0.00001 0.00091 0.00093 2.09158 A17 2.09483 -0.00101 0.00005 -0.00146 -0.00142 2.09341 A18 2.09768 -0.00063 -0.00006 0.00052 0.00045 2.09813 A19 1.89960 0.00497 0.00053 0.01443 0.01472 1.91432 A20 2.02165 0.00127 -0.00013 0.00383 0.00304 2.02469 A21 1.98112 -0.00405 -0.00015 -0.01737 -0.01706 1.96405 A22 1.83504 -0.00109 -0.00020 0.00406 0.00427 1.83931 A23 1.91004 -0.00045 -0.00012 0.00107 0.00099 1.91103 A24 1.80838 -0.00081 0.00004 -0.00544 -0.00562 1.80276 A25 1.86424 0.00670 0.00134 0.00968 0.01132 1.87556 A26 2.10145 -0.00372 -0.00108 -0.00333 -0.00529 2.09617 A27 1.92969 0.00024 0.00103 -0.02270 -0.02146 1.90824 A28 1.80880 -0.00015 0.00101 0.00731 0.00847 1.81727 A29 1.83716 -0.00097 -0.00027 0.00399 0.00368 1.84084 A30 1.90065 -0.00150 -0.00188 0.00852 0.00676 1.90741 A31 1.64565 0.01195 0.00243 0.03951 0.04441 1.69005 A32 1.73117 0.00572 0.00081 0.01242 0.01313 1.74429 A33 2.47227 -0.01273 0.00967 -0.16651 -0.15587 2.31640 A34 2.37827 -0.00339 -0.00005 -0.02438 -0.02567 2.35260 D1 -0.00364 0.00019 0.00044 -0.00625 -0.00573 -0.00937 D2 -3.14011 0.00024 0.00023 -0.00465 -0.00439 3.13868 D3 -3.13745 -0.00014 0.00011 -0.00248 -0.00232 -3.13977 D4 0.00927 -0.00009 -0.00011 -0.00088 -0.00098 0.00828 D5 -0.00418 -0.00004 -0.00082 0.01115 0.01038 0.00619 D6 3.12978 -0.00006 -0.00039 0.00687 0.00645 3.13622 D7 3.12963 0.00029 -0.00048 0.00739 0.00698 3.13662 D8 -0.01959 0.00027 -0.00005 0.00311 0.00305 -0.01654 D9 0.01333 -0.00008 0.00082 -0.00994 -0.00926 0.00407 D10 3.12991 0.00042 0.00273 -0.03630 -0.03351 3.09640 D11 -3.13337 -0.00012 0.00103 -0.01154 -0.01059 3.13922 D12 -0.01679 0.00037 0.00295 -0.03790 -0.03484 -0.05163 D13 -0.01491 -0.00019 -0.00166 0.02082 0.01929 0.00438 D14 -3.10758 0.00012 -0.00417 0.04590 0.04205 -3.06554 D15 -3.12956 -0.00075 -0.00372 0.04936 0.04569 -3.08387 D16 0.06095 -0.00044 -0.00623 0.07444 0.06845 0.12940 D17 1.05990 -0.00097 0.00157 -0.01997 -0.01813 1.04177 D18 3.12200 0.00209 0.00161 -0.00172 0.00039 3.12239 D19 -1.07170 -0.00128 0.00145 -0.02011 -0.01841 -1.09011 D20 -2.10774 -0.00048 0.00356 -0.04754 -0.04362 -2.15136 D21 -0.04564 0.00259 0.00361 -0.02929 -0.02510 -0.07074 D22 2.04385 -0.00079 0.00344 -0.04768 -0.04390 1.99995 D23 0.00716 0.00038 0.00131 -0.01599 -0.01471 -0.00755 D24 -3.13964 0.00035 0.00157 -0.01744 -0.01585 3.12770 D25 3.10353 0.00001 0.00363 -0.03926 -0.03589 3.06764 D26 -0.04327 -0.00002 0.00388 -0.04071 -0.03703 -0.08030 D27 -2.03044 -0.00190 0.00365 -0.05241 -0.04884 -2.07928 D28 0.02160 0.00099 0.00537 -0.03693 -0.03171 -0.01010 D29 2.26273 -0.00452 0.00265 -0.05109 -0.04850 2.21422 D30 1.15885 -0.00143 0.00120 -0.02810 -0.02683 1.13202 D31 -3.07230 0.00145 0.00292 -0.01262 -0.00969 -3.08199 D32 -0.83117 -0.00406 0.00021 -0.02677 -0.02649 -0.85766 D33 0.00244 -0.00026 -0.00006 -0.00006 -0.00019 0.00225 D34 -3.13151 -0.00024 -0.00049 0.00424 0.00376 -3.12775 D35 -3.13390 -0.00024 -0.00032 0.00141 0.00096 -3.13294 D36 0.01534 -0.00022 -0.00075 0.00570 0.00491 0.02025 D37 -0.07683 -0.00656 -0.00076 -0.06558 -0.06555 -0.14237 D38 2.02063 -0.00032 -0.00031 -0.04221 -0.04193 1.97870 D39 -2.25806 -0.00157 -0.00051 -0.04166 -0.04148 -2.29955 D40 2.41812 -0.01039 0.01091 -0.19062 -0.17985 2.23827 D41 -0.09478 -0.00327 -0.00226 -0.03146 -0.03392 -0.12870 D42 -1.78509 -0.00400 0.01280 -0.17408 -0.16139 -1.94647 D43 1.98520 0.00313 -0.00037 -0.01491 -0.01545 1.96975 D44 0.16403 -0.00577 0.01220 -0.16279 -0.15047 0.01356 D45 -2.34887 0.00136 -0.00097 -0.00363 -0.00453 -2.35340 D46 0.13224 0.00670 0.00028 0.08632 0.08588 0.21812 D47 -1.77121 -0.01411 -0.01763 0.10216 0.08621 -1.68501 Item Value Threshold Converged? Maximum Force 0.014106 0.000450 NO RMS Force 0.004442 0.000300 NO Maximum Displacement 0.365995 0.001800 NO RMS Displacement 0.062419 0.001200 NO Predicted change in Energy=-3.699436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.680104 -0.182819 -0.159142 2 6 0 -4.719097 0.742745 -0.168293 3 6 0 -6.051019 0.327166 0.013412 4 6 0 -6.335062 -1.021034 0.209219 5 6 0 -5.281358 -1.955342 0.228396 6 6 0 -3.965196 -1.543769 0.044930 7 1 0 -7.054559 1.979813 -0.928822 8 1 0 -2.651988 0.144045 -0.298403 9 1 0 -4.502504 1.799857 -0.323503 10 6 0 -7.075233 1.406075 0.045372 11 6 0 -7.692600 -1.564895 0.315850 12 1 0 -5.506562 -3.008842 0.395081 13 1 0 -3.157022 -2.274006 0.048227 14 1 0 -7.787946 -2.042362 1.337828 15 16 0 -9.163285 -0.431012 0.205614 16 8 0 -9.872595 -1.168071 -0.817644 17 8 0 -8.422191 0.982028 0.204666 18 1 0 -7.810915 -2.372489 -0.391694 19 1 0 -6.929819 2.094867 0.875801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391495 0.000000 3 C 2.431274 1.407032 0.000000 4 C 2.808397 2.421730 1.391641 0.000000 5 C 2.419925 2.784453 2.418354 1.408400 0.000000 6 C 1.405386 2.417019 2.802150 2.432387 1.391163 7 H 4.081217 2.750113 2.150847 3.289057 4.468651 8 H 1.087776 2.155994 3.418211 3.896167 3.405661 9 H 2.152756 1.090177 2.163383 3.405802 3.874626 10 C 3.754106 2.457038 1.487979 2.542746 3.814526 11 C 4.270348 3.794907 2.523123 1.466310 2.444215 12 H 3.410208 3.874519 3.401625 2.161559 1.090120 13 H 2.165567 3.404078 3.891340 3.419912 2.155647 14 H 4.751124 4.409428 3.222678 2.104220 2.742516 15 S 5.500902 4.611759 3.209046 2.889115 4.170547 16 O 6.304863 5.534566 4.186984 3.686490 4.774249 17 O 4.896592 3.729512 2.467363 2.892816 4.300411 18 H 4.681061 4.394762 3.247996 2.089418 2.637647 19 H 4.101172 2.793861 2.154245 3.241437 4.420492 6 7 8 9 10 6 C 0.000000 7 H 4.786229 0.000000 8 H 2.165897 4.811455 0.000000 9 H 3.406505 2.629027 2.483294 0.000000 10 C 4.286480 1.130778 4.612591 2.628701 0.000000 11 C 3.737296 3.810677 5.357756 4.680496 3.046467 12 H 2.155191 5.388478 4.309316 4.964683 4.698352 13 H 1.089221 5.851529 2.494429 4.306374 5.375442 14 H 4.066152 4.674767 5.816845 5.321352 3.751015 15 S 5.318287 3.397904 6.556044 5.194191 2.785772 16 O 5.981851 4.226448 7.357202 6.155538 3.898238 17 O 5.125424 2.037349 5.852396 4.038782 1.421086 18 H 3.958152 4.450069 5.740746 5.325289 3.874248 19 H 4.766447 1.812584 4.846061 2.723458 1.088665 11 12 13 14 15 11 C 0.000000 12 H 2.621073 0.000000 13 H 4.598471 2.486088 0.000000 14 H 1.132035 2.650956 4.812711 0.000000 15 S 1.860311 4.478028 6.284632 2.402065 0.000000 16 O 2.488907 4.890950 6.860886 3.123493 1.446871 17 O 2.651694 4.946129 6.192595 3.291391 1.595588 18 H 1.080197 2.516744 4.675676 1.760897 2.440290 19 H 3.780111 5.320207 5.831461 4.250472 3.437671 16 17 18 19 16 O 0.000000 17 O 2.787780 0.000000 18 H 2.425404 3.461515 0.000000 19 H 4.708976 1.978890 4.726536 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.208427 0.322360 -0.217144 2 6 0 2.139843 1.213325 -0.193313 3 6 0 0.824466 0.750331 -0.005805 4 6 0 0.586844 -0.610497 0.162557 5 6 0 1.670538 -1.509940 0.148381 6 6 0 2.970273 -1.051428 -0.040798 7 1 0 -0.243749 2.389817 -0.898634 8 1 0 4.223586 0.685796 -0.360747 9 1 0 2.320021 2.280175 -0.326932 10 6 0 -0.233835 1.794086 0.062440 11 6 0 -0.750879 -1.200834 0.272394 12 1 0 1.481777 -2.573720 0.293652 13 1 0 3.801753 -1.754657 -0.063389 14 1 0 -0.818138 -1.703886 1.284282 15 16 0 -2.258908 -0.113614 0.204869 16 8 0 -2.956328 -0.850492 -0.826659 17 8 0 -1.564237 1.322639 0.227524 18 1 0 -0.851505 -1.995863 -0.451919 19 1 0 -0.100759 2.468551 0.906585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2922565 0.6827867 0.5482738 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8601819130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.008455 0.000594 -0.006155 Ang= -1.20 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) = -0.598503202751E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566348 -0.001731647 0.000985749 2 6 0.004450450 -0.000206885 -0.000911649 3 6 0.006405561 0.003757587 0.004623640 4 6 0.003168604 0.001768491 -0.007479289 5 6 0.007295168 -0.002527903 0.000971017 6 6 0.000409748 0.001463461 -0.000529066 7 1 -0.001519631 -0.002693709 0.006898876 8 1 -0.000018398 -0.000229309 -0.000448032 9 1 0.000542248 -0.000281336 0.000127622 10 6 -0.004462779 0.000171555 -0.023806008 11 6 -0.007424419 0.000500509 0.033940734 12 1 0.001067216 0.000025461 -0.000787131 13 1 -0.000079648 0.000364473 0.000432026 14 1 -0.001591830 0.001335521 -0.007759174 15 16 0.011609490 -0.019413032 0.006145754 16 8 -0.008133936 0.006711586 -0.011602669 17 8 -0.006250400 0.014644585 0.001935900 18 1 -0.006428349 -0.010200345 -0.011047742 19 1 0.001527254 0.006540940 0.008309442 ------------------------------------------------------------------- Cartesian Forces: Max 0.033940734 RMS 0.007932045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017390467 RMS 0.004521346 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 6 7 DE= -5.94D-03 DEPred=-3.70D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 3.5973D+00 1.2061D+00 Trust test= 1.61D+00 RLast= 4.02D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00501 0.00907 0.01273 0.01493 Eigenvalues --- 0.02028 0.02049 0.02075 0.02130 0.02136 Eigenvalues --- 0.02166 0.03037 0.03585 0.05099 0.05821 Eigenvalues --- 0.06371 0.06967 0.10207 0.11237 0.12145 Eigenvalues --- 0.12879 0.15999 0.15999 0.16002 0.16029 Eigenvalues --- 0.21519 0.22000 0.22530 0.23132 0.24373 Eigenvalues --- 0.24663 0.25296 0.26476 0.31980 0.32691 Eigenvalues --- 0.32803 0.34546 0.34848 0.34897 0.34966 Eigenvalues --- 0.35063 0.39167 0.40035 0.41038 0.43554 Eigenvalues --- 0.45118 0.45981 0.47050 0.52121 0.57286 Eigenvalues --- 1.02794 RFO step: Lambda=-1.33251660D-02 EMin= 2.73044485D-03 Quartic linear search produced a step of 1.97516. Iteration 1 RMS(Cart)= 0.10261874 RMS(Int)= 0.03550172 Iteration 2 RMS(Cart)= 0.05060702 RMS(Int)= 0.00772892 Iteration 3 RMS(Cart)= 0.00424484 RMS(Int)= 0.00625718 Iteration 4 RMS(Cart)= 0.00002870 RMS(Int)= 0.00625716 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00625716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62954 -0.00030 -0.00117 -0.00187 -0.00277 2.62678 R2 2.65579 -0.00238 0.00277 -0.00867 -0.00531 2.65048 R3 2.05560 -0.00003 -0.00043 0.00064 0.00021 2.05581 R4 2.65891 0.00467 0.00324 0.00588 0.00881 2.66772 R5 2.06014 -0.00018 -0.00009 -0.00109 -0.00118 2.05896 R6 2.62982 0.01024 0.00477 0.02823 0.03223 2.66204 R7 2.81187 0.00967 0.00013 0.02385 0.02367 2.83554 R8 2.66149 0.00812 0.00155 0.01409 0.01536 2.67685 R9 2.77092 0.01739 -0.01903 0.05257 0.03478 2.80570 R10 2.62892 -0.00032 -0.00086 -0.00153 -0.00209 2.62682 R11 2.06003 -0.00037 0.00058 -0.00218 -0.00160 2.05843 R12 2.05833 -0.00030 -0.00007 -0.00052 -0.00059 2.05774 R13 2.13686 -0.00734 0.01442 -0.03752 -0.02310 2.11376 R14 2.68546 0.00303 -0.01041 0.00719 -0.00342 2.68205 R15 2.05728 0.01068 -0.00988 0.04623 0.03635 2.09363 R16 2.13924 -0.00743 0.01819 -0.04340 -0.02520 2.11403 R17 3.51548 -0.00020 -0.02093 -0.04132 -0.06085 3.45463 R18 2.04128 0.01557 -0.01276 0.06391 0.05115 2.09243 R19 2.73419 0.00877 0.02339 0.01236 0.03574 2.76993 R20 3.01522 0.00996 0.02936 0.02758 0.05488 3.07011 A1 2.08704 0.00145 0.00347 0.00095 0.00445 2.09149 A2 2.10019 -0.00055 -0.00011 0.00065 0.00052 2.10071 A3 2.09591 -0.00090 -0.00342 -0.00152 -0.00495 2.09096 A4 2.10541 0.00121 -0.00192 0.00795 0.00517 2.11058 A5 2.09159 -0.00120 0.00157 -0.00621 -0.00421 2.08738 A6 2.08617 -0.00001 0.00034 -0.00171 -0.00095 2.08522 A7 2.09153 -0.00146 -0.00414 -0.00556 -0.00946 2.08207 A8 2.02661 0.00153 -0.00780 -0.01049 -0.01621 2.01041 A9 2.16390 -0.00003 0.01026 0.01833 0.02581 2.18971 A10 2.08505 -0.00400 0.00713 -0.01334 -0.00598 2.07907 A11 2.16340 0.00033 -0.00784 0.01307 0.00208 2.16548 A12 2.03266 0.00366 -0.00147 0.00268 0.00358 2.03624 A13 2.10571 0.00136 -0.00629 0.00893 0.00177 2.10748 A14 2.08130 0.00044 0.00308 0.00138 0.00488 2.08619 A15 2.09615 -0.00180 0.00320 -0.01028 -0.00664 2.08951 A16 2.09158 0.00145 0.00184 0.00114 0.00298 2.09457 A17 2.09341 -0.00088 -0.00280 -0.00152 -0.00434 2.08907 A18 2.09813 -0.00058 0.00089 0.00040 0.00128 2.09941 A19 1.91432 0.00346 0.02907 0.02360 0.04610 1.96042 A20 2.02469 0.00135 0.00601 0.00895 0.00953 2.03422 A21 1.96405 -0.00267 -0.03370 -0.03131 -0.05684 1.90722 A22 1.83931 -0.00087 0.00843 0.00527 0.01799 1.85731 A23 1.91103 -0.00040 0.00195 -0.00324 -0.00071 1.91032 A24 1.80276 -0.00108 -0.01110 -0.00325 -0.01853 1.78423 A25 1.87556 0.00638 0.02235 0.06273 0.08603 1.96158 A26 2.09617 -0.00543 -0.01044 -0.05758 -0.07245 2.02372 A27 1.90824 0.00252 -0.04238 0.01587 -0.02951 1.87873 A28 1.81727 0.00042 0.01673 0.02818 0.04694 1.86421 A29 1.84084 -0.00109 0.00726 0.00138 0.00914 1.84998 A30 1.90741 -0.00222 0.01335 -0.04006 -0.03091 1.87650 A31 1.69005 0.00975 0.08771 0.14106 0.25969 1.94974 A32 1.74429 0.00790 0.02593 0.08548 0.10565 1.84995 A33 2.31640 -0.01105 -0.30788 -0.09177 -0.40851 1.90788 A34 2.35260 -0.00486 -0.05070 -0.07076 -0.12797 2.22463 D1 -0.00937 0.00027 -0.01132 0.01042 -0.00011 -0.00949 D2 3.13868 0.00018 -0.00868 0.00588 -0.00287 3.13581 D3 -3.13977 -0.00006 -0.00458 0.00099 -0.00282 3.14059 D4 0.00828 -0.00015 -0.00194 -0.00356 -0.00558 0.00270 D5 0.00619 -0.00001 0.02050 -0.00126 0.02000 0.02620 D6 3.13622 -0.00002 0.01273 0.00139 0.01401 -3.13295 D7 3.13662 0.00032 0.01379 0.00817 0.02273 -3.12384 D8 -0.01654 0.00031 0.00602 0.01081 0.01674 0.00021 D9 0.00407 -0.00028 -0.01829 -0.01288 -0.03314 -0.02907 D10 3.09640 0.00042 -0.06618 0.03682 -0.02926 3.06715 D11 3.13922 -0.00020 -0.02092 -0.00837 -0.03040 3.10882 D12 -0.05163 0.00050 -0.06881 0.04133 -0.02651 -0.07815 D13 0.00438 0.00000 0.03810 0.00596 0.04591 0.05029 D14 -3.06554 0.00008 0.08305 -0.03578 0.05103 -3.01450 D15 -3.08387 -0.00080 0.09026 -0.04693 0.04298 -3.04089 D16 0.12940 -0.00072 0.13520 -0.08867 0.04810 0.17751 D17 1.04177 -0.00056 -0.03581 0.01688 -0.01512 1.02665 D18 3.12239 0.00185 0.00077 0.04777 0.05350 -3.10730 D19 -1.09011 -0.00069 -0.03637 0.02554 -0.00675 -1.09686 D20 -2.15136 0.00014 -0.08616 0.06807 -0.01218 -2.16353 D21 -0.07074 0.00255 -0.04958 0.09896 0.05645 -0.01430 D22 1.99995 0.00000 -0.08672 0.07674 -0.00381 1.99614 D23 -0.00755 0.00025 -0.02905 0.00315 -0.02670 -0.03425 D24 3.12770 0.00035 -0.03130 0.00774 -0.02350 3.10420 D25 3.06764 0.00007 -0.07090 0.04231 -0.03147 3.03617 D26 -0.08030 0.00017 -0.07315 0.04689 -0.02827 -0.10857 D27 -2.07928 -0.00109 -0.09648 0.00781 -0.08887 -2.16815 D28 -0.01010 0.00111 -0.06263 0.05888 -0.00683 -0.01693 D29 2.21422 -0.00442 -0.09580 -0.03462 -0.12980 2.08443 D30 1.13202 -0.00073 -0.05299 -0.03216 -0.08350 1.04852 D31 -3.08199 0.00147 -0.01914 0.01890 -0.00146 -3.08345 D32 -0.85766 -0.00406 -0.05232 -0.07460 -0.12443 -0.98209 D33 0.00225 -0.00023 -0.00038 -0.00550 -0.00645 -0.00420 D34 -3.12775 -0.00022 0.00742 -0.00814 -0.00039 -3.12814 D35 -3.13294 -0.00034 0.00189 -0.01017 -0.00970 3.14054 D36 0.02025 -0.00033 0.00969 -0.01281 -0.00364 0.01661 D37 -0.14237 -0.00496 -0.12946 -0.08609 -0.19829 -0.34066 D38 1.97870 -0.00036 -0.08282 -0.04654 -0.11762 1.86108 D39 -2.29955 -0.00159 -0.08194 -0.04942 -0.11931 -2.41886 D40 2.23827 -0.00847 -0.35524 -0.05811 -0.40315 1.83511 D41 -0.12870 -0.00301 -0.06699 -0.04212 -0.11274 -0.24143 D42 -1.94647 -0.00315 -0.31877 0.01126 -0.30026 -2.24674 D43 1.96975 0.00231 -0.03052 0.02725 -0.00985 1.95990 D44 0.01356 -0.00511 -0.29720 0.00975 -0.28101 -0.26745 D45 -2.35340 0.00035 -0.00895 0.02574 0.00941 -2.34400 D46 0.21812 0.00550 0.16963 0.06158 0.22250 0.44062 D47 -1.68501 -0.01128 0.17027 -0.18558 0.02169 -1.66331 Item Value Threshold Converged? Maximum Force 0.017390 0.000450 NO RMS Force 0.004521 0.000300 NO Maximum Displacement 1.003568 0.001800 NO RMS Displacement 0.141481 0.001200 NO Predicted change in Energy=-1.635087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.706421 -0.175411 -0.210939 2 6 0 -4.767587 0.722004 -0.238461 3 6 0 -6.088334 0.291792 0.013388 4 6 0 -6.333210 -1.073154 0.261130 5 6 0 -5.239256 -1.971590 0.312375 6 6 0 -3.942721 -1.526632 0.081593 7 1 0 -7.164054 1.956081 -0.908942 8 1 0 -2.692326 0.165979 -0.407322 9 1 0 -4.578930 1.771813 -0.460804 10 6 0 -7.118980 1.381724 0.049831 11 6 0 -7.688814 -1.666114 0.384040 12 1 0 -5.417481 -3.022188 0.538199 13 1 0 -3.108716 -2.226152 0.110511 14 1 0 -7.830404 -2.208761 1.352012 15 16 0 -9.088942 -0.502088 0.220730 16 8 0 -9.757796 -0.637006 -1.076558 17 8 0 -8.450107 0.986604 0.343652 18 1 0 -7.794932 -2.428761 -0.411666 19 1 0 -6.890043 2.073812 0.884127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390030 0.000000 3 C 2.437645 1.411696 0.000000 4 C 2.815815 2.433795 1.408694 0.000000 5 C 2.418616 2.789506 2.435821 1.416527 0.000000 6 C 1.402574 2.416445 2.813357 2.439736 1.390054 7 H 4.121371 2.777687 2.185800 3.351960 4.541262 8 H 1.087888 2.155083 3.424280 3.903628 3.402060 9 H 2.148345 1.089554 2.166477 3.419433 3.879034 10 C 3.760084 2.459145 1.500503 2.586215 3.853181 11 C 4.293676 3.824158 2.555839 1.484713 2.469572 12 H 3.404860 3.878729 3.421686 2.171189 1.089273 13 H 2.160120 3.400773 3.902255 3.427747 2.155168 14 H 4.856395 4.527675 3.328586 2.172837 2.801990 15 S 5.409676 4.514794 3.110768 2.814571 4.121640 16 O 6.130377 5.239419 3.938985 3.702355 4.911971 17 O 4.915324 3.737623 2.483909 2.954770 4.365942 18 H 4.672666 4.372887 3.239530 2.104034 2.695315 19 H 4.048904 2.755433 2.139280 3.256008 4.406504 6 7 8 9 10 6 C 0.000000 7 H 4.846385 0.000000 8 H 2.160430 4.842772 0.000000 9 H 3.402749 2.630142 2.478071 0.000000 10 C 4.306758 1.118554 4.613273 2.620071 0.000000 11 C 3.760870 3.881685 5.380307 4.712163 3.118609 12 H 2.149440 5.470640 4.299405 4.968261 4.746371 13 H 1.088911 5.914061 2.482704 4.297866 5.394688 14 H 4.146486 4.785587 5.927435 5.450079 3.885020 15 S 5.249061 3.320233 6.462000 5.096599 2.731062 16 O 5.995653 3.671470 7.142376 5.744756 3.508186 17 O 5.167355 2.040296 5.864249 4.031093 1.419277 18 H 3.987064 4.457817 5.724446 5.290549 3.897394 19 H 4.721650 1.817701 4.788371 2.690964 1.107903 11 12 13 14 15 11 C 0.000000 12 H 2.649840 0.000000 13 H 4.622310 2.479311 0.000000 14 H 1.118697 2.673229 4.882209 0.000000 15 S 1.828110 4.464450 6.224760 2.403424 0.000000 16 O 2.733697 5.209115 6.938644 3.476091 1.465786 17 O 2.760093 5.030416 6.237516 3.407518 1.624630 18 H 1.107266 2.628056 4.719570 1.777701 2.405505 19 H 3.856835 5.315762 5.778115 4.409493 3.451161 16 17 18 19 16 O 0.000000 17 O 2.522530 0.000000 18 H 2.739581 3.558719 0.000000 19 H 4.406453 1.976849 4.771904 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.145479 0.483672 -0.268638 2 6 0 2.013992 1.289113 -0.212183 3 6 0 0.738596 0.732858 0.026210 4 6 0 0.611727 -0.662351 0.173567 5 6 0 1.776472 -1.467834 0.140194 6 6 0 3.026982 -0.900507 -0.075714 7 1 0 -0.489258 2.365564 -0.751201 8 1 0 4.123780 0.921994 -0.453842 9 1 0 2.111210 2.364583 -0.357228 10 6 0 -0.376899 1.727410 0.160554 11 6 0 -0.687802 -1.373675 0.271610 12 1 0 1.689787 -2.543478 0.288493 13 1 0 3.915934 -1.528317 -0.112380 14 1 0 -0.763841 -1.996552 1.197745 15 16 0 -2.181770 -0.321454 0.217963 16 8 0 -2.864737 -0.415002 -1.075611 17 8 0 -1.664620 1.202050 0.443606 18 1 0 -0.747949 -2.081363 -0.577861 19 1 0 -0.187772 2.372350 1.041310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2659008 0.6898749 0.5646403 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8273116140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998881 -0.043611 0.000147 -0.018324 Ang= -5.42 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) = -0.690034023186E-01 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492124 -0.000884859 0.000617222 2 6 -0.001757606 -0.001497031 0.000571209 3 6 0.002351568 -0.006642680 0.001429643 4 6 0.003837207 0.004850081 -0.002759379 5 6 -0.002483493 0.003658158 0.000709802 6 6 0.000405188 0.000325821 -0.000770600 7 1 -0.000039634 -0.003447500 0.002710042 8 1 0.000288761 0.000306953 -0.000321055 9 1 0.000203150 0.000342208 0.000204119 10 6 0.001108924 -0.000761535 -0.006028490 11 6 -0.000862374 0.003026355 -0.002862760 12 1 -0.000269494 0.000249794 -0.000685842 13 1 0.000032763 -0.000236140 0.000518592 14 1 0.001581439 0.004470846 -0.004766316 15 16 -0.022764773 -0.008704373 0.001962538 16 8 0.011255349 -0.006008037 0.002357184 17 8 0.008004880 0.010954077 0.006491016 18 1 -0.001812518 -0.004172045 -0.001014922 19 1 0.000428540 0.004169906 0.001637994 ------------------------------------------------------------------- Cartesian Forces: Max 0.022764773 RMS 0.004742508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014979113 RMS 0.003265954 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.15D-03 DEPred=-1.64D-02 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 9.14D-01 DXNew= 3.5973D+00 2.7414D+00 Trust test= 5.60D-01 RLast= 9.14D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00586 0.00925 0.01285 0.01497 Eigenvalues --- 0.02030 0.02049 0.02075 0.02130 0.02137 Eigenvalues --- 0.02166 0.03011 0.04194 0.05265 0.06332 Eigenvalues --- 0.06986 0.09704 0.10329 0.10982 0.11905 Eigenvalues --- 0.12912 0.15998 0.16000 0.16003 0.16032 Eigenvalues --- 0.21517 0.21999 0.22491 0.22913 0.24314 Eigenvalues --- 0.24417 0.24735 0.26403 0.31933 0.32690 Eigenvalues --- 0.32781 0.34211 0.34849 0.34890 0.34962 Eigenvalues --- 0.35061 0.38700 0.40196 0.41020 0.43520 Eigenvalues --- 0.45105 0.45990 0.47028 0.52642 0.54918 Eigenvalues --- 1.03282 RFO step: Lambda=-5.21586391D-03 EMin= 2.90290719D-03 Quartic linear search produced a step of -0.20553. Iteration 1 RMS(Cart)= 0.04234259 RMS(Int)= 0.00446241 Iteration 2 RMS(Cart)= 0.00421380 RMS(Int)= 0.00186658 Iteration 3 RMS(Cart)= 0.00003341 RMS(Int)= 0.00186632 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00186632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62678 0.00003 0.00057 -0.00016 0.00036 2.62714 R2 2.65048 -0.00148 0.00109 -0.00037 0.00065 2.65113 R3 2.05581 0.00042 -0.00004 0.00085 0.00081 2.05662 R4 2.66772 -0.00092 -0.00181 -0.00177 -0.00356 2.66416 R5 2.05896 0.00032 0.00024 0.00064 0.00088 2.05984 R6 2.66204 -0.00799 -0.00662 -0.01751 -0.02454 2.63750 R7 2.83554 0.00022 -0.00486 -0.00520 -0.01039 2.82515 R8 2.67685 -0.00340 -0.00316 -0.00707 -0.01017 2.66667 R9 2.80570 0.00171 -0.00715 -0.00025 -0.00776 2.79794 R10 2.62682 -0.00006 0.00043 -0.00034 0.00006 2.62689 R11 2.05843 -0.00034 0.00033 -0.00085 -0.00052 2.05791 R12 2.05774 0.00019 0.00012 0.00050 0.00062 2.05836 R13 2.11376 -0.00409 0.00475 -0.00192 0.00283 2.11659 R14 2.68205 0.00327 0.00070 0.00296 0.00383 2.68587 R15 2.09363 0.00393 -0.00747 0.00335 -0.00412 2.08951 R16 2.11403 -0.00649 0.00518 -0.00565 -0.00047 2.11356 R17 3.45463 -0.00184 0.01251 -0.01920 -0.00654 3.44809 R18 2.09243 0.00378 -0.01051 0.00170 -0.00881 2.08362 R19 2.76993 -0.00667 -0.00735 0.00460 -0.00274 2.76719 R20 3.07011 0.01498 -0.01128 0.03786 0.02728 3.09739 A1 2.09149 -0.00168 -0.00092 -0.00316 -0.00415 2.08734 A2 2.10071 0.00060 -0.00011 0.00105 0.00098 2.10169 A3 2.09096 0.00108 0.00102 0.00210 0.00315 2.09411 A4 2.11058 0.00045 -0.00106 -0.00026 -0.00129 2.10928 A5 2.08738 -0.00034 0.00087 0.00010 0.00095 2.08833 A6 2.08522 -0.00011 0.00019 0.00017 0.00035 2.08557 A7 2.08207 0.00097 0.00194 0.00190 0.00398 2.08606 A8 2.01041 0.00050 0.00333 0.00482 0.00821 2.01862 A9 2.18971 -0.00145 -0.00530 -0.00683 -0.01238 2.17733 A10 2.07907 -0.00014 0.00123 0.00118 0.00226 2.08133 A11 2.16548 0.00184 -0.00043 -0.00147 -0.00145 2.16403 A12 2.03624 -0.00167 -0.00074 0.00171 0.00049 2.03673 A13 2.10748 0.00163 -0.00036 0.00147 0.00121 2.10869 A14 2.08619 -0.00108 -0.00100 -0.00254 -0.00359 2.08259 A15 2.08951 -0.00055 0.00137 0.00107 0.00239 2.09190 A16 2.09457 -0.00124 -0.00061 -0.00241 -0.00305 2.09151 A17 2.08907 0.00090 0.00089 0.00182 0.00272 2.09180 A18 2.09941 0.00035 -0.00026 0.00064 0.00039 2.09980 A19 1.96042 -0.00237 -0.00948 -0.00987 -0.01776 1.94266 A20 2.03422 0.00189 -0.00196 0.00638 0.00504 2.03926 A21 1.90722 0.00205 0.01168 0.00641 0.01628 1.92350 A22 1.85731 -0.00042 -0.00370 -0.00313 -0.00795 1.84935 A23 1.91032 -0.00021 0.00015 -0.00006 0.00007 1.91038 A24 1.78423 -0.00090 0.00381 0.00098 0.00574 1.78997 A25 1.96158 -0.00298 -0.01768 -0.01851 -0.03715 1.92443 A26 2.02372 0.00524 0.01489 0.01623 0.03261 2.05632 A27 1.87873 0.00064 0.00606 0.00318 0.00957 1.88830 A28 1.86421 -0.00188 -0.00965 -0.00766 -0.01709 1.84712 A29 1.84998 0.00018 -0.00188 -0.00039 -0.00223 1.84775 A30 1.87650 -0.00155 0.00635 0.00698 0.01252 1.88902 A31 1.94974 -0.01489 -0.05337 -0.05891 -0.12253 1.82721 A32 1.84995 -0.00639 -0.02171 -0.01936 -0.04144 1.80850 A33 1.90788 0.00759 0.08396 -0.14003 -0.06625 1.84164 A34 2.22463 0.00009 0.02630 -0.01767 0.00984 2.23447 D1 -0.00949 0.00012 0.00002 -0.00202 -0.00228 -0.01177 D2 3.13581 -0.00012 0.00059 -0.00586 -0.00544 3.13037 D3 3.14059 0.00004 0.00058 -0.00088 -0.00048 3.14011 D4 0.00270 -0.00020 0.00115 -0.00472 -0.00364 -0.00093 D5 0.02620 -0.00006 -0.00411 0.00961 0.00537 0.03157 D6 -3.13295 0.00012 -0.00288 0.01265 0.00986 -3.12309 D7 -3.12384 0.00002 -0.00467 0.00847 0.00357 -3.12027 D8 0.00021 0.00020 -0.00344 0.01151 0.00805 0.00826 D9 -0.02907 -0.00029 0.00681 -0.01854 -0.01134 -0.04041 D10 3.06715 0.00002 0.00601 -0.02137 -0.01578 3.05137 D11 3.10882 -0.00006 0.00625 -0.01472 -0.00818 3.10064 D12 -0.07815 0.00025 0.00545 -0.01754 -0.01262 -0.09077 D13 0.05029 0.00031 -0.00944 0.03101 0.02142 0.07171 D14 -3.01450 -0.00014 -0.01049 0.00807 -0.00335 -3.01785 D15 -3.04089 -0.00010 -0.00883 0.03379 0.02565 -3.01523 D16 0.17751 -0.00054 -0.00989 0.01085 0.00089 0.17839 D17 1.02665 0.00099 0.00311 0.04816 0.05044 1.07709 D18 -3.10730 -0.00010 -0.01100 0.04050 0.02840 -3.07890 D19 -1.09686 0.00140 0.00139 0.05031 0.05097 -1.04589 D20 -2.16353 0.00140 0.00250 0.04542 0.04627 -2.11726 D21 -0.01430 0.00031 -0.01160 0.03776 0.02423 0.00994 D22 1.99614 0.00180 0.00078 0.04757 0.04680 2.04294 D23 -0.03425 -0.00021 0.00549 -0.02375 -0.01835 -0.05260 D24 3.10420 0.00002 0.00483 -0.01997 -0.01534 3.08886 D25 3.03617 0.00035 0.00647 -0.00263 0.00454 3.04071 D26 -0.10857 0.00058 0.00581 0.00116 0.00755 -0.10102 D27 -2.16815 0.00042 0.01826 -0.00372 0.01540 -2.15275 D28 -0.01693 -0.00045 0.00140 -0.01687 -0.01394 -0.03087 D29 2.08443 0.00147 0.02668 0.00513 0.03281 2.11724 D30 1.04852 -0.00008 0.01716 -0.02613 -0.00886 1.03966 D31 -3.08345 -0.00094 0.00030 -0.03928 -0.03820 -3.12165 D32 -0.98209 0.00097 0.02557 -0.01728 0.00855 -0.97354 D33 -0.00420 0.00005 0.00133 0.00325 0.00478 0.00058 D34 -3.12814 -0.00014 0.00008 0.00018 0.00025 -3.12789 D35 3.14054 -0.00019 0.00199 -0.00053 0.00176 -3.14088 D36 0.01661 -0.00037 0.00075 -0.00360 -0.00277 0.01384 D37 -0.34066 0.00219 0.04075 -0.07794 -0.04114 -0.38180 D38 1.86108 0.00005 0.02417 -0.08907 -0.06767 1.79340 D39 -2.41886 -0.00072 0.02452 -0.08989 -0.06817 -2.48703 D40 1.83511 -0.00023 0.08286 -0.22822 -0.14298 1.69213 D41 -0.24143 0.00269 0.02317 -0.01490 0.00721 -0.23422 D42 -2.24674 -0.00191 0.06171 -0.24731 -0.18319 -2.42993 D43 1.95990 0.00101 0.00202 -0.03399 -0.03300 1.92691 D44 -0.26745 -0.00331 0.05776 -0.24814 -0.18817 -0.45562 D45 -2.34400 -0.00039 -0.00193 -0.03482 -0.03797 -2.38197 D46 0.44062 -0.00454 -0.04573 0.06145 0.01846 0.45908 D47 -1.66331 0.01276 -0.00446 0.21822 0.20670 -1.45661 Item Value Threshold Converged? Maximum Force 0.014979 0.000450 NO RMS Force 0.003266 0.000300 NO Maximum Displacement 0.357420 0.001800 NO RMS Displacement 0.044701 0.001200 NO Predicted change in Energy=-3.613054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.714572 -0.177920 -0.219386 2 6 0 -4.776009 0.719504 -0.245786 3 6 0 -6.093848 0.288341 0.009104 4 6 0 -6.341452 -1.065076 0.243521 5 6 0 -5.255387 -1.963803 0.307367 6 6 0 -3.955539 -1.527503 0.078494 7 1 0 -7.205864 1.910784 -0.906049 8 1 0 -2.700200 0.162380 -0.418574 9 1 0 -4.588427 1.770275 -0.466772 10 6 0 -7.127452 1.366770 0.069870 11 6 0 -7.696170 -1.648671 0.371407 12 1 0 -5.442774 -3.011191 0.539278 13 1 0 -3.124746 -2.230862 0.117318 14 1 0 -7.799616 -2.176301 1.352138 15 16 0 -9.124204 -0.518212 0.261252 16 8 0 -9.568658 -0.615862 -1.130581 17 8 0 -8.450727 0.969347 0.403183 18 1 0 -7.810739 -2.425637 -0.402501 19 1 0 -6.882671 2.085592 0.873612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390221 0.000000 3 C 2.435274 1.409812 0.000000 4 C 2.811019 2.423790 1.395706 0.000000 5 C 2.416807 2.781352 2.421597 1.411143 0.000000 6 C 1.402915 2.413994 2.806149 2.435910 1.390088 7 H 4.125931 2.785551 2.169425 3.305217 4.504350 8 H 1.088316 2.156206 3.422809 3.899197 3.402445 9 H 2.149485 1.090019 2.165382 3.408347 3.871365 10 C 3.757324 2.459244 1.495005 2.561606 3.828022 11 C 4.285471 3.810055 2.539826 1.480607 2.461875 12 H 3.404361 3.870269 3.404687 2.163899 1.088998 13 H 2.162368 3.400466 3.895338 3.423768 2.155706 14 H 4.811526 4.481210 3.284485 2.142450 2.758587 15 S 5.441592 4.549267 3.145976 2.836033 4.130328 16 O 5.940740 5.053271 3.767064 3.536214 4.742251 17 O 4.912736 3.739939 2.484743 2.934861 4.338519 18 H 4.675933 4.373335 3.237717 2.104110 2.692031 19 H 4.044129 2.749050 2.144698 3.258318 4.400715 6 7 8 9 10 6 C 0.000000 7 H 4.832779 0.000000 8 H 2.163021 4.857526 0.000000 9 H 3.401941 2.657759 2.480534 0.000000 10 C 4.293941 1.120052 4.614076 2.626300 0.000000 11 C 3.754038 3.813400 5.372494 4.695722 3.083383 12 H 2.150702 5.424325 4.302412 4.960288 4.714343 13 H 1.089237 5.903900 2.488981 4.300304 5.382087 14 H 4.101223 4.707039 5.882932 5.403297 3.827449 15 S 5.269456 3.307967 6.495630 5.132296 2.752599 16 O 5.813782 3.466577 6.948981 5.562104 3.366214 17 O 5.152320 2.037175 5.864729 4.039267 1.421302 18 H 3.987552 4.407265 5.728500 5.290851 3.882315 19 H 4.717497 1.817197 4.781376 2.675745 1.105724 11 12 13 14 15 11 C 0.000000 12 H 2.638643 0.000000 13 H 4.615347 2.481978 0.000000 14 H 1.118448 2.629161 4.835510 0.000000 15 S 1.824652 4.454792 6.240784 2.386174 0.000000 16 O 2.613212 5.054597 6.759400 3.424671 1.464334 17 O 2.724772 4.991091 6.220059 3.349561 1.639069 18 H 1.102604 2.614782 4.718759 1.772301 2.409155 19 H 3.854700 5.306814 5.772847 4.385601 3.489878 16 17 18 19 16 O 0.000000 17 O 2.472871 0.000000 18 H 2.625960 3.547482 0.000000 19 H 4.304552 1.981440 4.779222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.134402 0.484822 -0.255674 2 6 0 2.001501 1.289351 -0.211168 3 6 0 0.727512 0.731901 0.020722 4 6 0 0.596686 -0.650710 0.159526 5 6 0 1.754700 -1.457106 0.152118 6 6 0 3.010654 -0.897900 -0.053340 7 1 0 -0.527307 2.315537 -0.769172 8 1 0 4.114281 0.922489 -0.436550 9 1 0 2.097953 2.365149 -0.357791 10 6 0 -0.391690 1.712531 0.164910 11 6 0 -0.702893 -1.353811 0.254095 12 1 0 1.658295 -2.530296 0.309879 13 1 0 3.897686 -1.529826 -0.070128 14 1 0 -0.749793 -1.956176 1.195308 15 16 0 -2.221575 -0.342596 0.234037 16 8 0 -2.673498 -0.378820 -1.158345 17 8 0 -1.672943 1.182622 0.477465 18 1 0 -0.761753 -2.081093 -0.572544 19 1 0 -0.197861 2.390873 1.016324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2616963 0.7007651 0.5760861 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2369311264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002511 0.004856 -0.000807 Ang= -0.63 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) = -0.713715277292E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465160 -0.000466665 0.000395317 2 6 0.001454866 0.000267333 0.000097156 3 6 0.003549727 0.001680400 0.001407305 4 6 0.000274163 -0.000119355 -0.001813844 5 6 0.002162944 -0.001292052 0.000087044 6 6 0.000737974 -0.000072189 -0.000423820 7 1 -0.000474810 -0.002294095 0.002786148 8 1 -0.000081242 0.000056651 -0.000225361 9 1 0.000237876 0.000106860 0.000212136 10 6 -0.003794119 0.000270159 -0.010322025 11 6 -0.004126901 -0.001925515 0.013813269 12 1 0.000382192 -0.000331511 -0.000803730 13 1 -0.000168548 0.000057053 0.000339624 14 1 0.001118940 0.001033669 -0.003451977 15 16 0.001913530 -0.002682669 -0.013571694 16 8 -0.004468282 -0.005242542 -0.000996138 17 8 0.003417950 0.011392734 0.013979269 18 1 -0.002563520 -0.003951181 -0.003948473 19 1 -0.000037898 0.003512913 0.002439796 ------------------------------------------------------------------- Cartesian Forces: Max 0.013979269 RMS 0.004247562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011061210 RMS 0.002250215 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.37D-03 DEPred=-3.61D-03 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 4.6105D+00 1.3065D+00 Trust test= 6.55D-01 RLast= 4.35D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00798 0.00921 0.01306 0.01502 Eigenvalues --- 0.02024 0.02047 0.02075 0.02127 0.02137 Eigenvalues --- 0.02165 0.03366 0.04320 0.05290 0.06297 Eigenvalues --- 0.06971 0.09817 0.10550 0.11264 0.12637 Eigenvalues --- 0.13028 0.15997 0.15999 0.16003 0.16037 Eigenvalues --- 0.21642 0.21997 0.22369 0.22533 0.24335 Eigenvalues --- 0.24600 0.24857 0.26436 0.31693 0.32469 Eigenvalues --- 0.32697 0.33193 0.34846 0.34887 0.34959 Eigenvalues --- 0.35057 0.37355 0.40062 0.41000 0.43530 Eigenvalues --- 0.44722 0.45979 0.47026 0.50900 0.55206 Eigenvalues --- 1.03378 RFO step: Lambda=-3.89940125D-03 EMin= 2.96971681D-03 Quartic linear search produced a step of -0.22878. Iteration 1 RMS(Cart)= 0.05645879 RMS(Int)= 0.00336816 Iteration 2 RMS(Cart)= 0.00311551 RMS(Int)= 0.00040135 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00040132 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62714 0.00065 -0.00008 0.00177 0.00172 2.62885 R2 2.65113 -0.00001 -0.00015 -0.00114 -0.00122 2.64991 R3 2.05662 -0.00002 -0.00019 0.00053 0.00035 2.05697 R4 2.66416 0.00194 0.00081 0.00099 0.00176 2.66592 R5 2.05984 0.00010 -0.00020 0.00072 0.00052 2.06036 R6 2.63750 0.00472 0.00561 -0.00452 0.00099 2.63849 R7 2.82515 0.00522 0.00238 0.01130 0.01380 2.83895 R8 2.66667 0.00331 0.00233 -0.00089 0.00140 2.66808 R9 2.79794 0.00564 0.00177 0.00002 0.00162 2.79957 R10 2.62689 0.00044 -0.00001 0.00088 0.00090 2.62779 R11 2.05791 0.00008 0.00012 -0.00011 0.00001 2.05792 R12 2.05836 -0.00015 -0.00014 -0.00010 -0.00025 2.05811 R13 2.11659 -0.00351 -0.00065 -0.01572 -0.01637 2.10022 R14 2.68587 0.00055 -0.00088 0.00660 0.00590 2.69177 R15 2.08951 0.00405 0.00094 0.01422 0.01516 2.10468 R16 2.11356 -0.00362 0.00011 -0.02117 -0.02107 2.09249 R17 3.44809 0.00074 0.00150 0.01965 0.02101 3.46910 R18 2.08362 0.00582 0.00202 0.01792 0.01993 2.10355 R19 2.76719 0.00265 0.00063 -0.00710 -0.00647 2.76072 R20 3.09739 0.01106 -0.00624 0.01824 0.01207 3.10946 A1 2.08734 0.00059 0.00095 -0.00197 -0.00103 2.08631 A2 2.10169 -0.00041 -0.00023 -0.00081 -0.00105 2.10064 A3 2.09411 -0.00018 -0.00072 0.00285 0.00212 2.09623 A4 2.10928 0.00047 0.00030 0.00157 0.00177 2.11105 A5 2.08833 -0.00043 -0.00022 -0.00204 -0.00221 2.08612 A6 2.08557 -0.00004 -0.00008 0.00047 0.00044 2.08601 A7 2.08606 -0.00070 -0.00091 0.00136 0.00047 2.08653 A8 2.01862 0.00081 -0.00188 0.00980 0.00823 2.02685 A9 2.17733 -0.00012 0.00283 -0.01022 -0.00793 2.16939 A10 2.08133 -0.00122 -0.00052 -0.00263 -0.00312 2.07821 A11 2.16403 0.00056 0.00033 0.00506 0.00439 2.16842 A12 2.03673 0.00067 -0.00011 -0.00043 -0.00022 2.03651 A13 2.10869 0.00044 -0.00028 0.00438 0.00401 2.11270 A14 2.08259 0.00029 0.00082 -0.00102 -0.00016 2.08243 A15 2.09190 -0.00072 -0.00055 -0.00336 -0.00386 2.08804 A16 2.09151 0.00042 0.00070 -0.00171 -0.00102 2.09049 A17 2.09180 -0.00007 -0.00062 0.00313 0.00249 2.09428 A18 2.09980 -0.00035 -0.00009 -0.00128 -0.00139 2.09841 A19 1.94266 0.00036 0.00406 -0.00736 -0.00314 1.93952 A20 2.03926 0.00138 -0.00115 0.00501 0.00349 2.04275 A21 1.92350 0.00031 -0.00373 0.01625 0.01253 1.93603 A22 1.84935 -0.00073 0.00182 -0.01065 -0.00861 1.84074 A23 1.91038 -0.00016 -0.00002 -0.00352 -0.00359 1.90680 A24 1.78997 -0.00136 -0.00131 -0.00031 -0.00163 1.78834 A25 1.92443 -0.00035 0.00850 -0.01906 -0.01027 1.91416 A26 2.05632 -0.00175 -0.00746 0.01619 0.00771 2.06404 A27 1.88830 0.00228 -0.00219 0.02148 0.01977 1.90807 A28 1.84712 0.00253 0.00391 0.00516 0.00939 1.85651 A29 1.84775 -0.00050 0.00051 -0.00970 -0.00926 1.83849 A30 1.88902 -0.00220 -0.00286 -0.01739 -0.01987 1.86914 A31 1.82721 0.00066 0.02803 -0.06056 -0.03191 1.79530 A32 1.80850 0.00263 0.00948 -0.02872 -0.01936 1.78915 A33 1.84164 0.00584 0.01516 0.14911 0.16699 2.00862 A34 2.23447 -0.00403 -0.00225 0.00477 0.00223 2.23670 D1 -0.01177 0.00007 0.00052 0.00508 0.00565 -0.00612 D2 3.13037 -0.00009 0.00124 0.00199 0.00325 3.13362 D3 3.14011 -0.00003 0.00011 -0.00213 -0.00198 3.13813 D4 -0.00093 -0.00018 0.00083 -0.00523 -0.00438 -0.00531 D5 0.03157 -0.00004 -0.00123 -0.01099 -0.01219 0.01937 D6 -3.12309 0.00005 -0.00226 0.00058 -0.00168 -3.12478 D7 -3.12027 0.00005 -0.00082 -0.00383 -0.00460 -3.12487 D8 0.00826 0.00014 -0.00184 0.00774 0.00591 0.01417 D9 -0.04041 -0.00003 0.00259 0.00810 0.01066 -0.02975 D10 3.05137 -0.00007 0.00361 0.02746 0.03109 3.08246 D11 3.10064 0.00012 0.00187 0.01119 0.01306 3.11369 D12 -0.09077 0.00008 0.00289 0.03055 0.03349 -0.05728 D13 0.07171 -0.00007 -0.00490 -0.01546 -0.02031 0.05139 D14 -3.01785 -0.00031 0.00077 -0.06281 -0.06196 -3.07982 D15 -3.01523 -0.00005 -0.00587 -0.03735 -0.04303 -3.05826 D16 0.17839 -0.00029 -0.00020 -0.08470 -0.08468 0.09371 D17 1.07709 0.00050 -0.01154 0.05121 0.03978 1.11687 D18 -3.07890 0.00088 -0.00650 0.03441 0.02814 -3.05076 D19 -1.04589 0.00026 -0.01166 0.04950 0.03786 -1.00803 D20 -2.11726 0.00044 -0.01059 0.07213 0.06160 -2.05566 D21 0.00994 0.00082 -0.00554 0.05534 0.04995 0.05989 D22 2.04294 0.00020 -0.01071 0.07042 0.05968 2.10262 D23 -0.05260 0.00003 0.00420 0.00965 0.01387 -0.03872 D24 3.08886 0.00032 0.00351 0.01675 0.02032 3.10918 D25 3.04071 0.00026 -0.00104 0.05376 0.05255 3.09326 D26 -0.10102 0.00054 -0.00173 0.06086 0.05900 -0.04202 D27 -2.15275 0.00053 -0.00352 0.08234 0.07893 -2.07382 D28 -0.03087 0.00235 0.00319 0.08550 0.08883 0.05796 D29 2.11724 0.00002 -0.00751 0.09207 0.08452 2.20176 D30 1.03966 0.00034 0.00203 0.03616 0.03827 1.07793 D31 -3.12165 0.00216 0.00874 0.03932 0.04818 -3.07347 D32 -0.97354 -0.00017 -0.00196 0.04590 0.04386 -0.92968 D33 0.00058 0.00004 -0.00109 0.00362 0.00249 0.00307 D34 -3.12789 -0.00005 -0.00006 -0.00803 -0.00808 -3.13597 D35 -3.14088 -0.00025 -0.00040 -0.00352 -0.00398 3.13832 D36 0.01384 -0.00034 0.00063 -0.01517 -0.01455 -0.00071 D37 -0.38180 -0.00177 0.00941 -0.04386 -0.03461 -0.41641 D38 1.79340 -0.00092 0.01548 -0.05873 -0.04330 1.75010 D39 -2.48703 -0.00195 0.01560 -0.06678 -0.05114 -2.53816 D40 1.69213 0.00377 0.03271 0.07352 0.10517 1.79730 D41 -0.23422 -0.00382 -0.00165 -0.05735 -0.05841 -0.29263 D42 -2.42993 0.00418 0.04191 0.06373 0.10474 -2.32519 D43 1.92691 -0.00341 0.00755 -0.06713 -0.05884 1.86807 D44 -0.45562 0.00384 0.04305 0.04729 0.08969 -0.36593 D45 -2.38197 -0.00375 0.00869 -0.08357 -0.07389 -2.45586 D46 0.45908 0.00362 -0.00422 0.04037 0.03565 0.49472 D47 -1.45661 -0.00020 -0.04729 0.06455 0.01692 -1.43969 Item Value Threshold Converged? Maximum Force 0.011061 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.347319 0.001800 NO RMS Displacement 0.056254 0.001200 NO Predicted change in Energy=-2.478277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695574 -0.179094 -0.190951 2 6 0 -4.749839 0.728422 -0.204347 3 6 0 -6.076470 0.302848 0.017326 4 6 0 -6.340057 -1.053494 0.218100 5 6 0 -5.261346 -1.963598 0.257036 6 6 0 -3.954062 -1.535462 0.053620 7 1 0 -7.202387 1.896944 -0.924394 8 1 0 -2.676034 0.159431 -0.366368 9 1 0 -4.547769 1.784126 -0.387103 10 6 0 -7.119834 1.382987 0.057552 11 6 0 -7.697439 -1.623157 0.384662 12 1 0 -5.459787 -3.017965 0.443746 13 1 0 -3.132502 -2.249902 0.081368 14 1 0 -7.780728 -2.103466 1.378885 15 16 0 -9.138026 -0.495501 0.232500 16 8 0 -9.649633 -0.799655 -1.101670 17 8 0 -8.447016 0.989183 0.392951 18 1 0 -7.845334 -2.444206 -0.352300 19 1 0 -6.885217 2.133514 0.846282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391129 0.000000 3 C 2.438097 1.410745 0.000000 4 C 2.815171 2.425382 1.396228 0.000000 5 C 2.415945 2.778756 2.420468 1.411886 0.000000 6 C 1.402271 2.413499 2.808081 2.439737 1.390564 7 H 4.140726 2.810499 2.166949 3.279328 4.479643 8 H 1.088500 2.156541 3.425019 3.903569 3.402899 9 H 2.149173 1.090295 2.166720 3.410375 3.869049 10 C 3.771924 2.472635 1.502307 2.563254 3.833198 11 C 4.293201 3.816438 2.544007 1.481467 2.463075 12 H 3.402129 3.867747 3.404399 2.164472 1.089004 13 H 2.163204 3.401150 3.897125 3.426149 2.155181 14 H 4.780803 4.439876 3.247873 2.127297 2.761411 15 S 5.468063 4.576572 3.171244 2.853103 4.145426 16 O 6.055190 5.210392 3.903224 3.572047 4.738978 17 O 4.927678 3.754181 2.496324 2.939792 4.345789 18 H 4.730462 4.435036 3.288131 2.127274 2.698012 19 H 4.074044 2.763683 2.166236 3.293757 4.446403 6 7 8 9 10 6 C 0.000000 7 H 4.825923 0.000000 8 H 2.163887 4.880391 0.000000 9 H 3.400940 2.710794 2.478599 0.000000 10 C 4.305749 1.111389 4.628624 2.640862 0.000000 11 C 3.759010 3.788115 5.381094 4.703788 3.078559 12 H 2.148772 5.391178 4.301327 4.958041 4.719458 13 H 1.089108 5.896766 2.492733 4.300678 5.394188 14 H 4.089294 4.652188 5.850172 5.355755 3.786562 15 S 5.290274 3.287689 6.522647 5.162468 2.762684 16 O 5.857955 3.645831 7.077542 5.763293 3.536609 17 O 5.164844 2.026951 5.879565 4.055188 1.424424 18 H 4.016539 4.425636 5.787986 5.362270 3.916852 19 H 4.762496 1.814348 4.804658 2.665891 1.113747 11 12 13 14 15 11 C 0.000000 12 H 2.637436 0.000000 13 H 4.617732 2.477397 0.000000 14 H 1.107300 2.664125 4.828146 0.000000 15 S 1.835769 4.465075 6.258361 2.396248 0.000000 16 O 2.588126 4.986384 6.780545 3.368365 1.460911 17 O 2.717766 4.998335 6.231598 3.313681 1.645457 18 H 1.113152 2.579481 4.736730 1.765582 2.410496 19 H 3.871095 5.360189 5.820850 4.363211 3.516192 16 17 18 19 16 O 0.000000 17 O 2.622999 0.000000 18 H 2.553742 3.564489 0.000000 19 H 4.476606 1.988522 4.828452 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.164448 0.431865 -0.248747 2 6 0 2.050851 1.264932 -0.215002 3 6 0 0.759655 0.741660 0.006813 4 6 0 0.591886 -0.636002 0.159633 5 6 0 1.730426 -1.470912 0.151011 6 6 0 3.002418 -0.947081 -0.052228 7 1 0 -0.485877 2.288398 -0.860319 8 1 0 4.155901 0.845624 -0.423838 9 1 0 2.177956 2.337991 -0.360375 10 6 0 -0.354006 1.745607 0.100500 11 6 0 -0.721010 -1.303010 0.321337 12 1 0 1.606909 -2.542535 0.300338 13 1 0 3.870963 -1.604119 -0.061501 14 1 0 -0.756683 -1.824063 1.297731 15 16 0 -2.237018 -0.271831 0.229465 16 8 0 -2.746523 -0.561131 -1.108807 17 8 0 -1.646221 1.249797 0.437155 18 1 0 -0.823680 -2.104656 -0.444124 19 1 0 -0.159261 2.480983 0.913967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2447920 0.6922900 0.5664772 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1648321235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.020888 -0.001396 0.005742 Ang= 2.49 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) = -0.729938889785E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354509 0.000236335 -0.000201161 2 6 -0.000103099 0.000395075 0.000279389 3 6 0.000102088 0.004468984 0.001493462 4 6 0.000090042 -0.000171336 -0.000769034 5 6 0.001712739 -0.001461885 -0.000818833 6 6 0.000033170 -0.000046337 0.000254563 7 1 0.000768891 -0.000041827 -0.000506126 8 1 -0.000178295 -0.000028566 0.000046405 9 1 -0.000068168 -0.000107056 0.000159535 10 6 -0.001085955 -0.001311763 -0.006228320 11 6 -0.003904915 -0.001725011 0.005178304 12 1 0.000189430 -0.000321065 -0.000317336 13 1 -0.000081759 0.000076462 -0.000020498 14 1 -0.000399537 -0.000660384 0.001236065 15 16 0.003914647 -0.005375181 -0.003827103 16 8 -0.000583073 0.003080102 -0.001306917 17 8 0.000954106 0.003439793 0.006388846 18 1 -0.000470417 0.000018099 -0.000802676 19 1 -0.000535388 -0.000464439 -0.000238566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388846 RMS 0.002071247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003931330 RMS 0.001246041 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.62D-03 DEPred=-2.48D-03 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 4.6105D+00 1.1481D+00 Trust test= 6.55D-01 RLast= 3.83D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00560 0.01104 0.01380 0.01480 Eigenvalues --- 0.02011 0.02044 0.02074 0.02127 0.02137 Eigenvalues --- 0.02164 0.04007 0.04827 0.05162 0.06289 Eigenvalues --- 0.06918 0.10051 0.11059 0.12134 0.12957 Eigenvalues --- 0.13773 0.15995 0.16000 0.16007 0.16042 Eigenvalues --- 0.21683 0.21987 0.22039 0.22635 0.24373 Eigenvalues --- 0.24688 0.24860 0.27355 0.31171 0.32363 Eigenvalues --- 0.32720 0.33193 0.34848 0.34884 0.34960 Eigenvalues --- 0.35059 0.37346 0.40288 0.41078 0.43661 Eigenvalues --- 0.44760 0.45993 0.47027 0.49111 0.54911 Eigenvalues --- 1.03403 RFO step: Lambda=-1.66322162D-03 EMin= 2.94152275D-03 Quartic linear search produced a step of -0.18749. Iteration 1 RMS(Cart)= 0.03753495 RMS(Int)= 0.00184371 Iteration 2 RMS(Cart)= 0.00172033 RMS(Int)= 0.00039673 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00039673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62885 -0.00024 -0.00032 0.00015 -0.00014 2.62871 R2 2.64991 0.00033 0.00023 0.00025 0.00056 2.65047 R3 2.05697 -0.00018 -0.00006 0.00011 0.00004 2.05701 R4 2.66592 -0.00059 -0.00033 -0.00105 -0.00144 2.66449 R5 2.06036 -0.00014 -0.00010 0.00017 0.00008 2.06044 R6 2.63849 0.00393 -0.00018 0.00239 0.00243 2.64092 R7 2.83895 -0.00133 -0.00259 0.00086 -0.00178 2.83717 R8 2.66808 0.00223 -0.00026 0.00119 0.00090 2.66898 R9 2.79957 0.00328 -0.00030 0.00621 0.00631 2.80588 R10 2.62779 -0.00004 -0.00017 0.00027 0.00015 2.62794 R11 2.05792 0.00022 0.00000 0.00021 0.00020 2.05812 R12 2.05811 -0.00011 0.00005 -0.00014 -0.00009 2.05802 R13 2.10022 0.00037 0.00307 -0.00708 -0.00402 2.09621 R14 2.69177 -0.00101 -0.00111 -0.00072 -0.00218 2.68959 R15 2.10468 -0.00059 -0.00284 0.00675 0.00391 2.10859 R16 2.09249 0.00143 0.00395 -0.00830 -0.00435 2.08814 R17 3.46910 -0.00162 -0.00394 -0.01013 -0.01395 3.45515 R18 2.10355 0.00058 -0.00374 0.01025 0.00651 2.11006 R19 2.76072 0.00076 0.00121 0.00275 0.00396 2.76468 R20 3.10946 0.00206 -0.00226 0.02717 0.02450 3.13397 A1 2.08631 0.00072 0.00019 0.00027 0.00050 2.08682 A2 2.10064 -0.00039 0.00020 -0.00108 -0.00091 2.09973 A3 2.09623 -0.00033 -0.00040 0.00083 0.00041 2.09663 A4 2.11105 0.00012 -0.00033 0.00043 -0.00001 2.11105 A5 2.08612 0.00000 0.00041 -0.00024 0.00022 2.08635 A6 2.08601 -0.00012 -0.00008 -0.00018 -0.00022 2.08579 A7 2.08653 -0.00012 -0.00009 0.00038 0.00039 2.08692 A8 2.02685 -0.00118 -0.00154 0.00011 -0.00104 2.02582 A9 2.16939 0.00131 0.00149 -0.00014 0.00085 2.17024 A10 2.07821 -0.00069 0.00059 -0.00097 -0.00042 2.07779 A11 2.16842 -0.00015 -0.00082 0.00040 -0.00051 2.16791 A12 2.03651 0.00083 0.00004 0.00059 0.00088 2.03739 A13 2.11270 -0.00044 -0.00075 0.00064 -0.00017 2.11252 A14 2.08243 0.00049 0.00003 0.00085 0.00092 2.08335 A15 2.08804 -0.00006 0.00072 -0.00151 -0.00075 2.08729 A16 2.09049 0.00042 0.00019 -0.00024 0.00001 2.09051 A17 2.09428 -0.00022 -0.00047 0.00109 0.00060 2.09489 A18 2.09841 -0.00020 0.00026 -0.00085 -0.00061 2.09779 A19 1.93952 0.00019 0.00059 0.00015 0.00072 1.94023 A20 2.04275 0.00002 -0.00065 -0.00027 -0.00233 2.04042 A21 1.93603 -0.00066 -0.00235 0.00181 0.00012 1.93615 A22 1.84074 0.00121 0.00161 0.00493 0.00740 1.84814 A23 1.90680 0.00016 0.00067 0.00009 0.00069 1.90749 A24 1.78834 -0.00092 0.00031 -0.00705 -0.00672 1.78162 A25 1.91416 0.00223 0.00192 -0.00017 0.00218 1.91634 A26 2.06404 -0.00339 -0.00145 -0.01031 -0.01228 2.05176 A27 1.90807 0.00018 -0.00371 0.00472 0.00086 1.90894 A28 1.85651 0.00090 -0.00176 0.01170 0.00999 1.86651 A29 1.83849 -0.00017 0.00174 0.00081 0.00248 1.84097 A30 1.86914 0.00053 0.00373 -0.00566 -0.00169 1.86746 A31 1.79530 0.00348 0.00598 0.00417 0.01043 1.80572 A32 1.78915 0.00374 0.00363 -0.00109 0.00052 1.78967 A33 2.00862 -0.00321 -0.03131 -0.02116 -0.05180 1.95682 A34 2.23670 -0.00273 -0.00042 -0.03707 -0.03890 2.19780 D1 -0.00612 0.00010 -0.00106 0.00349 0.00248 -0.00364 D2 3.13362 0.00018 -0.00061 0.00527 0.00465 3.13828 D3 3.13813 -0.00002 0.00037 -0.00299 -0.00257 3.13556 D4 -0.00531 0.00006 0.00082 -0.00120 -0.00040 -0.00571 D5 0.01937 -0.00007 0.00229 -0.00414 -0.00181 0.01756 D6 -3.12478 -0.00016 0.00032 -0.00110 -0.00081 -3.12559 D7 -3.12487 0.00005 0.00086 0.00232 0.00323 -3.12164 D8 0.01417 -0.00004 -0.00111 0.00535 0.00422 0.01839 D9 -0.02975 0.00017 -0.00200 0.00456 0.00242 -0.02733 D10 3.08246 0.00048 -0.00583 0.01689 0.01104 3.09350 D11 3.11369 0.00008 -0.00245 0.00277 0.00025 3.11394 D12 -0.05728 0.00040 -0.00628 0.01510 0.00887 -0.04841 D13 0.05139 -0.00045 0.00381 -0.01176 -0.00784 0.04355 D14 -3.07982 0.00013 0.01162 -0.01464 -0.00261 -3.08243 D15 -3.05826 -0.00075 0.00807 -0.02516 -0.01718 -3.07545 D16 0.09371 -0.00017 0.01588 -0.02804 -0.01196 0.08175 D17 1.11687 -0.00047 -0.00746 0.04006 0.03304 1.14992 D18 -3.05076 0.00135 -0.00528 0.04667 0.04191 -3.00885 D19 -1.00803 -0.00036 -0.00710 0.03858 0.03158 -0.97645 D20 -2.05566 -0.00017 -0.01155 0.05305 0.04211 -2.01355 D21 0.05989 0.00165 -0.00937 0.05966 0.05098 0.11087 D22 2.10262 -0.00006 -0.01119 0.05157 0.04065 2.14327 D23 -0.03872 0.00048 -0.00260 0.01124 0.00862 -0.03011 D24 3.10918 0.00046 -0.00381 0.01396 0.01019 3.11938 D25 3.09326 -0.00006 -0.00985 0.01390 0.00377 3.09703 D26 -0.04202 -0.00008 -0.01106 0.01663 0.00534 -0.03667 D27 -2.07382 -0.00028 -0.01480 0.03891 0.02384 -2.04997 D28 0.05796 0.00030 -0.01665 0.04692 0.02999 0.08795 D29 2.20176 -0.00141 -0.01585 0.03539 0.01917 2.22093 D30 1.07793 0.00030 -0.00718 0.03610 0.02897 1.10690 D31 -3.07347 0.00088 -0.00903 0.04411 0.03512 -3.03836 D32 -0.92968 -0.00084 -0.00822 0.03258 0.02429 -0.90538 D33 0.00307 -0.00018 -0.00047 -0.00321 -0.00374 -0.00067 D34 -3.13597 -0.00009 0.00151 -0.00626 -0.00474 -3.14070 D35 3.13832 -0.00016 0.00075 -0.00593 -0.00531 3.13301 D36 -0.00071 -0.00008 0.00273 -0.00898 -0.00631 -0.00702 D37 -0.41641 -0.00241 0.00649 -0.11522 -0.10783 -0.52423 D38 1.75010 -0.00117 0.00812 -0.11124 -0.10250 1.64760 D39 -2.53816 -0.00092 0.00959 -0.11217 -0.10177 -2.63993 D40 1.79730 -0.00239 -0.01972 -0.10423 -0.12426 1.67304 D41 -0.29263 -0.00168 0.01095 -0.08222 -0.07171 -0.36435 D42 -2.32519 -0.00105 -0.01964 -0.10193 -0.12175 -2.44694 D43 1.86807 -0.00034 0.01103 -0.07992 -0.06921 1.79886 D44 -0.36593 -0.00060 -0.01682 -0.09822 -0.11514 -0.48107 D45 -2.45586 0.00011 0.01385 -0.07621 -0.06259 -2.51845 D46 0.49472 0.00314 -0.00668 0.12079 0.11378 0.60850 D47 -1.43969 -0.00182 -0.00317 0.12530 0.12217 -1.31752 Item Value Threshold Converged? Maximum Force 0.003931 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.212276 0.001800 NO RMS Displacement 0.037909 0.001200 NO Predicted change in Energy=-1.048460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704841 -0.177274 -0.195653 2 6 0 -4.761619 0.727282 -0.201194 3 6 0 -6.085037 0.297828 0.027262 4 6 0 -6.344070 -1.060403 0.230131 5 6 0 -5.262715 -1.968614 0.254382 6 6 0 -3.957887 -1.535697 0.044864 7 1 0 -7.242314 1.855767 -0.932338 8 1 0 -2.687890 0.164982 -0.378828 9 1 0 -4.564022 1.783671 -0.385129 10 6 0 -7.131454 1.373929 0.060642 11 6 0 -7.702134 -1.633934 0.407264 12 1 0 -5.456655 -3.025348 0.432895 13 1 0 -3.134423 -2.248100 0.065725 14 1 0 -7.787012 -2.092510 1.409024 15 16 0 -9.128327 -0.506103 0.214973 16 8 0 -9.537301 -0.708191 -1.175094 17 8 0 -8.442937 0.985076 0.453708 18 1 0 -7.848043 -2.471101 -0.317063 19 1 0 -6.880375 2.150695 0.821325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391055 0.000000 3 C 2.437364 1.409985 0.000000 4 C 2.815446 2.426110 1.397514 0.000000 5 C 2.416279 2.779659 2.421685 1.412362 0.000000 6 C 1.402567 2.414043 2.808360 2.440101 1.390644 7 H 4.146043 2.821683 2.165016 3.265306 4.466879 8 H 1.088522 2.155942 3.423910 3.903850 3.403367 9 H 2.149278 1.090336 2.165937 3.411139 3.869986 10 C 3.770093 2.470391 1.501366 2.564113 3.834361 11 C 4.296943 3.819973 2.547766 1.484808 2.467013 12 H 3.402271 3.868770 3.406303 2.165555 1.089112 13 H 2.163796 3.401751 3.897351 3.426293 2.154838 14 H 4.786150 4.438134 3.243409 2.130051 2.778601 15 S 5.448939 4.556597 3.153277 2.838937 4.133213 16 O 5.937910 5.080965 3.791552 3.506485 4.680188 17 O 4.921614 3.747994 2.492761 2.939254 4.344862 18 H 4.737352 4.446245 3.300563 2.133406 2.694988 19 H 4.066657 2.749686 2.167075 3.308819 4.461721 6 7 8 9 10 6 C 0.000000 7 H 4.821245 0.000000 8 H 2.164421 4.889570 0.000000 9 H 3.401543 2.734572 2.477914 0.000000 10 C 4.305543 1.109264 4.626008 2.637861 0.000000 11 C 3.763027 3.766163 5.384857 4.706980 3.081082 12 H 2.148472 5.373800 4.301530 4.959095 4.721988 13 H 1.089057 5.891741 2.493989 4.301417 5.394013 14 H 4.102824 4.622506 5.856084 5.350834 3.776783 15 S 5.274698 3.232924 6.502474 5.141602 2.746969 16 O 5.770868 3.449605 6.950604 5.618446 3.413264 17 O 5.161116 2.029956 5.872498 4.048134 1.423269 18 H 4.017372 4.412171 5.794818 5.375175 3.929430 19 H 4.767946 1.814750 4.791695 2.637372 1.115816 11 12 13 14 15 11 C 0.000000 12 H 2.641755 0.000000 13 H 4.621453 2.476224 0.000000 14 H 1.104997 2.693247 4.845125 0.000000 15 S 1.828388 4.458168 6.243693 2.396158 0.000000 16 O 2.593973 4.960496 6.701328 3.414311 1.463005 17 O 2.722161 5.000181 6.227702 3.288526 1.658423 18 H 1.116596 2.566781 4.734391 1.768172 2.404871 19 H 3.894888 5.382312 5.826875 4.378604 3.532638 16 17 18 19 16 O 0.000000 17 O 2.591868 0.000000 18 H 2.587984 3.590702 0.000000 19 H 4.383854 1.983788 4.857294 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142973 0.461346 -0.251399 2 6 0 2.019006 1.279777 -0.207778 3 6 0 0.736766 0.739352 0.019949 4 6 0 0.587477 -0.641833 0.171897 5 6 0 1.736519 -1.462700 0.146518 6 6 0 3.000252 -0.921015 -0.061918 7 1 0 -0.553113 2.237651 -0.862437 8 1 0 4.127208 0.889123 -0.433520 9 1 0 2.130853 2.354725 -0.352037 10 6 0 -0.389626 1.727979 0.109145 11 6 0 -0.718879 -1.326517 0.343053 12 1 0 1.628261 -2.537496 0.285301 13 1 0 3.876917 -1.566917 -0.079679 14 1 0 -0.752185 -1.828707 1.326778 15 16 0 -2.231387 -0.307420 0.213575 16 8 0 -2.644970 -0.487087 -1.178206 17 8 0 -1.660567 1.222573 0.502803 18 1 0 -0.810408 -2.143929 -0.412095 19 1 0 -0.187987 2.492063 0.896902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2264581 0.7007391 0.5755242 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7296422037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007548 0.002184 -0.003890 Ang= -1.00 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) = -0.746124160691E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-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 6 -0.000204051 -0.000280108 -0.000386164 2 6 0.000280593 0.000363416 0.000173991 3 6 -0.000109152 0.002658787 0.001641521 4 6 -0.000126169 -0.000956897 -0.001323178 5 6 0.000851092 -0.000954173 -0.000577186 6 6 0.000097711 0.000413436 0.000334655 7 1 0.000770982 0.000377904 -0.001488997 8 1 -0.000126137 -0.000093897 0.000213180 9 1 0.000000528 -0.000088456 0.000195281 10 6 -0.001232089 0.000327357 -0.003810135 11 6 -0.001785752 -0.001791704 0.002866105 12 1 0.000103662 -0.000146387 -0.000144048 13 1 -0.000051525 0.000125120 -0.000146597 14 1 -0.000298170 -0.000884308 0.002081285 15 16 0.003311346 -0.001024348 -0.005730304 16 8 -0.001446046 0.001646099 -0.000555986 17 8 0.000259204 -0.000038082 0.007144209 18 1 0.000160759 0.001085347 0.000413594 19 1 -0.000456787 -0.000739107 -0.000901225 ------------------------------------------------------------------- Cartesian Forces: Max 0.007144209 RMS 0.001666815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003682667 RMS 0.000953489 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 Update second derivatives using D2CorX and points 9 10 11 DE= -1.62D-03 DEPred=-1.05D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 4.6105D+00 1.1179D+00 Trust test= 1.54D+00 RLast= 3.73D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00363 0.01086 0.01268 0.01478 Eigenvalues --- 0.02010 0.02044 0.02076 0.02132 0.02137 Eigenvalues --- 0.02164 0.03978 0.05012 0.05193 0.06269 Eigenvalues --- 0.06928 0.09956 0.10375 0.11182 0.12273 Eigenvalues --- 0.13026 0.16000 0.16001 0.16012 0.16033 Eigenvalues --- 0.21613 0.21804 0.22000 0.22572 0.24141 Eigenvalues --- 0.24400 0.24721 0.26830 0.32086 0.32691 Eigenvalues --- 0.32885 0.34137 0.34847 0.34901 0.34965 Eigenvalues --- 0.35060 0.37670 0.40626 0.41189 0.43521 Eigenvalues --- 0.44719 0.45995 0.47042 0.49497 0.54483 Eigenvalues --- 1.03354 RFO step: Lambda=-1.65115322D-03 EMin= 1.64062170D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07469652 RMS(Int)= 0.03647638 Iteration 2 RMS(Cart)= 0.03660263 RMS(Int)= 0.00507134 Iteration 3 RMS(Cart)= 0.00165218 RMS(Int)= 0.00481497 Iteration 4 RMS(Cart)= 0.00000931 RMS(Int)= 0.00481496 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00481496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62871 -0.00007 -0.00028 0.00047 0.00064 2.62935 R2 2.65047 -0.00022 0.00112 -0.00325 -0.00087 2.64960 R3 2.05701 -0.00018 0.00009 -0.00041 -0.00033 2.05668 R4 2.66449 0.00005 -0.00287 0.00117 -0.00250 2.66198 R5 2.06044 -0.00012 0.00015 -0.00015 0.00001 2.06044 R6 2.64092 0.00266 0.00486 0.00245 0.00961 2.65053 R7 2.83717 -0.00021 -0.00356 0.00783 0.00358 2.84075 R8 2.66898 0.00117 0.00180 -0.00210 -0.00075 2.66823 R9 2.80588 0.00139 0.01262 0.00142 0.01875 2.82463 R10 2.62794 0.00002 0.00030 0.00008 0.00117 2.62911 R11 2.05812 0.00010 0.00041 -0.00033 0.00007 2.05820 R12 2.05802 -0.00012 -0.00019 -0.00050 -0.00069 2.05733 R13 2.09621 0.00142 -0.00803 0.00370 -0.00433 2.09187 R14 2.68959 0.00016 -0.00437 0.00568 -0.00257 2.68702 R15 2.10859 -0.00123 0.00782 -0.00124 0.00658 2.11516 R16 2.08814 0.00228 -0.00870 0.00406 -0.00464 2.08350 R17 3.45515 -0.00012 -0.02790 0.00578 -0.02075 3.43440 R18 2.11006 -0.00110 0.01302 -0.00442 0.00859 2.11866 R19 2.76468 0.00071 0.00792 -0.00112 0.00679 2.77147 R20 3.13397 0.00018 0.04901 0.00642 0.05073 3.18470 A1 2.08682 0.00051 0.00100 0.00016 0.00159 2.08841 A2 2.09973 -0.00018 -0.00182 0.00068 -0.00136 2.09837 A3 2.09663 -0.00032 0.00082 -0.00082 -0.00023 2.09640 A4 2.11105 0.00005 -0.00001 0.00036 -0.00131 2.10973 A5 2.08635 -0.00003 0.00045 -0.00099 0.00029 2.08664 A6 2.08579 -0.00003 -0.00043 0.00063 0.00102 2.08681 A7 2.08692 -0.00034 0.00078 -0.00165 0.00085 2.08777 A8 2.02582 -0.00063 -0.00207 0.00210 0.00690 2.03272 A9 2.17024 0.00097 0.00170 -0.00026 -0.00757 2.16267 A10 2.07779 -0.00029 -0.00084 0.00036 -0.00106 2.07673 A11 2.16791 -0.00022 -0.00102 -0.00060 -0.00516 2.16275 A12 2.03739 0.00050 0.00176 0.00051 0.00630 2.04369 A13 2.11252 -0.00031 -0.00035 0.00034 -0.00097 2.11155 A14 2.08335 0.00030 0.00183 -0.00019 0.00212 2.08547 A15 2.08729 0.00001 -0.00150 -0.00014 -0.00117 2.08611 A16 2.09051 0.00038 0.00003 0.00061 0.00141 2.09192 A17 2.09489 -0.00028 0.00120 -0.00099 -0.00017 2.09471 A18 2.09779 -0.00010 -0.00123 0.00038 -0.00124 2.09655 A19 1.94023 0.00017 0.00143 -0.00290 -0.00096 1.93927 A20 2.04042 -0.00050 -0.00465 -0.01190 -0.03523 2.00519 A21 1.93615 -0.00061 0.00024 0.00224 0.01047 1.94662 A22 1.84814 0.00133 0.01480 0.01830 0.04212 1.89027 A23 1.90749 0.00004 0.00138 -0.00337 -0.00301 1.90448 A24 1.78162 -0.00040 -0.01343 -0.00165 -0.01241 1.76921 A25 1.91634 0.00149 0.00435 0.00148 0.00946 1.92580 A26 2.05176 -0.00222 -0.02456 -0.01169 -0.04464 2.00711 A27 1.90894 -0.00020 0.00172 0.00174 0.00433 1.91326 A28 1.86651 0.00072 0.01999 0.00625 0.02795 1.89446 A29 1.84097 -0.00006 0.00497 0.00212 0.00617 1.84714 A30 1.86746 0.00044 -0.00338 0.00149 0.00110 1.86856 A31 1.80572 0.00368 0.02085 0.02584 0.04846 1.85418 A32 1.78967 0.00226 0.00105 -0.01112 -0.03678 1.75289 A33 1.95682 -0.00120 -0.10360 0.04085 -0.05523 1.90159 A34 2.19780 -0.00188 -0.07781 -0.03185 -0.12807 2.06973 D1 -0.00364 0.00001 0.00496 -0.00131 0.00409 0.00046 D2 3.13828 0.00001 0.00930 -0.00816 0.00125 3.13953 D3 3.13556 0.00006 -0.00514 0.00922 0.00440 3.13996 D4 -0.00571 0.00006 -0.00079 0.00237 0.00156 -0.00415 D5 0.01756 -0.00001 -0.00362 -0.00094 -0.00430 0.01326 D6 -3.12559 -0.00010 -0.00163 -0.00183 -0.00368 -3.12927 D7 -3.12164 -0.00006 0.00646 -0.01145 -0.00461 -3.12625 D8 0.01839 -0.00014 0.00845 -0.01234 -0.00399 0.01441 D9 -0.02733 0.00013 0.00485 0.00467 0.00854 -0.01878 D10 3.09350 0.00026 0.02209 0.01423 0.03668 3.13018 D11 3.11394 0.00013 0.00050 0.01151 0.01139 3.12533 D12 -0.04841 0.00026 0.01774 0.02107 0.03952 -0.00890 D13 0.04355 -0.00026 -0.01568 -0.00562 -0.02052 0.02303 D14 -3.08243 -0.00002 -0.00522 -0.02700 -0.02955 -3.11198 D15 -3.07545 -0.00038 -0.03437 -0.01604 -0.05106 -3.12651 D16 0.08175 -0.00014 -0.02391 -0.03743 -0.06009 0.02166 D17 1.14992 -0.00042 0.06608 0.04470 0.11538 1.26529 D18 -3.00885 0.00115 0.08382 0.05801 0.14443 -2.86442 D19 -0.97645 -0.00017 0.06316 0.04946 0.11260 -0.86385 D20 -2.01355 -0.00030 0.08422 0.05475 0.14497 -1.86858 D21 0.11087 0.00127 0.10196 0.06806 0.17403 0.28490 D22 2.14327 -0.00005 0.08130 0.05951 0.14219 2.28547 D23 -0.03011 0.00025 0.01723 0.00338 0.02057 -0.00954 D24 3.11938 0.00022 0.02038 0.00206 0.02275 -3.14106 D25 3.09703 0.00003 0.00753 0.02317 0.02889 3.12591 D26 -0.03667 -0.00001 0.01069 0.02185 0.03107 -0.00560 D27 -2.04997 -0.00006 0.04768 0.05408 0.10079 -1.94919 D28 0.08795 0.00051 0.05998 0.05496 0.11257 0.20052 D29 2.22093 -0.00071 0.03834 0.04973 0.08546 2.30639 D30 1.10690 0.00018 0.05793 0.03316 0.09197 1.19887 D31 -3.03836 0.00075 0.07023 0.03404 0.10376 -2.93460 D32 -0.90538 -0.00047 0.04858 0.02880 0.07665 -0.82873 D33 -0.00067 -0.00011 -0.00747 -0.00010 -0.00805 -0.00872 D34 -3.14070 -0.00002 -0.00947 0.00079 -0.00867 3.13382 D35 3.13301 -0.00007 -0.01062 0.00123 -0.01022 3.12280 D36 -0.00702 0.00001 -0.01262 0.00212 -0.01084 -0.01786 D37 -0.52423 -0.00238 -0.21565 -0.12575 -0.33035 -0.85458 D38 1.64760 -0.00141 -0.20501 -0.12298 -0.32280 1.32480 D39 -2.63993 -0.00105 -0.20354 -0.12072 -0.31598 -2.95592 D40 1.67304 -0.00108 -0.24852 -0.03988 -0.29082 1.38222 D41 -0.36435 -0.00199 -0.14343 -0.08984 -0.23312 -0.59747 D42 -2.44694 -0.00008 -0.24351 -0.04109 -0.28769 -2.73463 D43 1.79886 -0.00098 -0.13842 -0.09105 -0.22999 1.56886 D44 -0.48107 0.00039 -0.23027 -0.03512 -0.26691 -0.74798 D45 -2.51845 -0.00052 -0.12518 -0.08507 -0.20921 -2.72767 D46 0.60850 0.00325 0.22756 0.13104 0.35230 0.96080 D47 -1.31752 -0.00168 0.24433 0.09128 0.33514 -0.98239 Item Value Threshold Converged? Maximum Force 0.003683 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.517227 0.001800 NO RMS Displacement 0.100323 0.001200 NO Predicted change in Energy=-2.568054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.723046 -0.173179 -0.200065 2 6 0 -4.783754 0.727154 -0.183512 3 6 0 -6.101705 0.287436 0.048821 4 6 0 -6.352458 -1.078698 0.243990 5 6 0 -5.267558 -1.982279 0.230615 6 6 0 -3.967037 -1.536783 0.016615 7 1 0 -7.367581 1.723114 -0.961291 8 1 0 -2.709108 0.177952 -0.382113 9 1 0 -4.591883 1.787442 -0.350285 10 6 0 -7.168936 1.346053 0.060349 11 6 0 -7.714892 -1.653913 0.461045 12 1 0 -5.453014 -3.044962 0.380826 13 1 0 -3.140036 -2.244824 0.016350 14 1 0 -7.810681 -2.034050 1.491540 15 16 0 -9.091240 -0.512506 0.135737 16 8 0 -9.263597 -0.482398 -1.320390 17 8 0 -8.405177 0.943261 0.635928 18 1 0 -7.859348 -2.542334 -0.207390 19 1 0 -6.888001 2.205470 0.720126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391393 0.000000 3 C 2.435597 1.408660 0.000000 4 C 2.816196 2.429956 1.402601 0.000000 5 C 2.417406 2.783271 2.424966 1.411965 0.000000 6 C 1.402105 2.415055 2.808135 2.439626 1.391265 7 H 4.178281 2.876289 2.164241 3.214549 4.422745 8 H 1.088349 2.155278 3.421609 3.904507 3.404072 9 H 2.149763 1.090339 2.165379 3.415779 3.873601 10 C 3.774923 2.476206 1.503258 2.565108 3.836929 11 C 4.308651 3.830992 2.557564 1.494728 2.479993 12 H 3.402553 3.872369 3.411144 2.166545 1.089152 13 H 2.162972 3.402118 3.896778 3.425102 2.154342 14 H 4.799285 4.426322 3.223559 2.143711 2.839029 15 S 5.389380 4.493674 3.095930 2.798789 4.097533 16 O 5.661135 4.777499 3.530572 3.358212 4.541320 17 O 4.885456 3.719259 2.465925 2.907850 4.309027 18 H 4.766754 4.488808 3.341040 2.148649 2.687542 19 H 4.064685 2.725772 2.178937 3.361438 4.516935 6 7 8 9 10 6 C 0.000000 7 H 4.811126 0.000000 8 H 2.163721 4.942099 0.000000 9 H 3.402282 2.842880 2.477158 0.000000 10 C 4.308691 1.106970 4.631447 2.646629 0.000000 11 C 3.775931 3.680757 5.396714 4.717453 3.075454 12 H 2.148344 5.310498 4.300962 4.962681 4.725263 13 H 1.088693 5.879834 2.492853 4.301332 5.397071 14 H 4.146839 4.508769 5.867672 5.325109 3.726291 15 S 5.226929 3.028608 6.440226 5.076435 2.674916 16 O 5.563529 2.930548 6.654153 5.283767 3.104397 17 O 5.121646 2.058126 5.836721 4.028209 1.421909 18 H 4.026338 4.359386 5.827131 5.426206 3.958271 19 H 4.799106 1.813788 4.773773 2.567622 1.119297 11 12 13 14 15 11 C 0.000000 12 H 2.656604 0.000000 13 H 4.634246 2.474456 0.000000 14 H 1.102543 2.795393 4.902605 0.000000 15 S 1.817407 4.439604 6.199355 2.406892 0.000000 16 O 2.635231 4.897081 6.510838 3.524988 1.466601 17 O 2.693026 4.968528 6.186233 3.154343 1.685269 18 H 1.121144 2.527662 4.733970 1.774002 2.399061 19 H 3.955465 5.453563 5.860687 4.406807 3.547276 16 17 18 19 16 O 0.000000 17 O 2.568378 0.000000 18 H 2.730205 3.627463 0.000000 19 H 4.126959 1.975369 4.934110 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.089750 0.528442 -0.246846 2 6 0 1.943463 1.314065 -0.177583 3 6 0 0.681139 0.732426 0.051675 4 6 0 0.573860 -0.659223 0.189856 5 6 0 1.744593 -1.445736 0.123324 6 6 0 2.989302 -0.860913 -0.087150 7 1 0 -0.740974 2.072608 -0.878618 8 1 0 4.059531 0.988818 -0.425962 9 1 0 2.023737 2.394524 -0.300076 10 6 0 -0.487808 1.674907 0.122942 11 6 0 -0.719198 -1.379428 0.398465 12 1 0 1.670664 -2.527217 0.229087 13 1 0 3.883858 -1.480017 -0.128791 14 1 0 -0.758436 -1.810673 1.412413 15 16 0 -2.209720 -0.372012 0.140736 16 8 0 -2.408816 -0.298041 -1.310404 17 8 0 -1.666811 1.123785 0.695689 18 1 0 -0.783884 -2.248851 -0.306435 19 1 0 -0.284567 2.529828 0.816217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1926212 0.7226954 0.5997802 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 342.2863032916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.020262 0.005574 -0.008562 Ang= -2.60 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) = -0.774453306997E-01 A.U. after 18 cycles NFock= 17 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 6 0.000262667 -0.000932991 -0.000038430 2 6 -0.000600790 0.000178418 0.000482474 3 6 0.000066070 -0.000357038 0.000910311 4 6 -0.001248675 -0.001733241 -0.000405661 5 6 -0.001182563 -0.000036858 -0.000141054 6 6 0.000341961 0.000900717 0.000014217 7 1 -0.000462647 0.000145598 -0.002031956 8 1 0.000014109 -0.000107014 0.000149736 9 1 -0.000082700 -0.000179740 0.000001367 10 6 0.002197230 0.003986400 0.002477012 11 6 0.003667401 -0.001315726 -0.005418750 12 1 -0.000025227 0.000113038 0.000303386 13 1 0.000071241 0.000014615 -0.000288528 14 1 -0.000249097 0.000117479 0.002376588 15 16 -0.002443979 0.002937239 -0.001741622 16 8 -0.000078740 -0.000324004 0.000732001 17 8 -0.001493456 -0.004395281 0.002070863 18 1 0.001170979 0.002831322 0.002754205 19 1 0.000076217 -0.001842931 -0.002206160 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418750 RMS 0.001679168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004036561 RMS 0.000877751 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 11 12 DE= -2.83D-03 DEPred=-2.57D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 4.6105D+00 3.2309D+00 Trust test= 1.10D+00 RLast= 1.08D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00406 0.01118 0.01290 0.01474 Eigenvalues --- 0.02013 0.02044 0.02076 0.02131 0.02138 Eigenvalues --- 0.02165 0.04194 0.05130 0.05457 0.06372 Eigenvalues --- 0.06929 0.09663 0.10403 0.11002 0.11764 Eigenvalues --- 0.12858 0.16000 0.16000 0.16012 0.16033 Eigenvalues --- 0.19880 0.21561 0.22000 0.22558 0.22952 Eigenvalues --- 0.24396 0.24713 0.27138 0.32173 0.32674 Eigenvalues --- 0.32900 0.33894 0.34846 0.34903 0.34962 Eigenvalues --- 0.35057 0.37522 0.40837 0.41338 0.43442 Eigenvalues --- 0.44668 0.45997 0.47048 0.49067 0.55397 Eigenvalues --- 1.03373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.53517149D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24410 -0.24410 Iteration 1 RMS(Cart)= 0.04804779 RMS(Int)= 0.00282882 Iteration 2 RMS(Cart)= 0.00229256 RMS(Int)= 0.00176716 Iteration 3 RMS(Cart)= 0.00000839 RMS(Int)= 0.00176714 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00176714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62935 0.00049 0.00016 0.00153 0.00188 2.63123 R2 2.64960 -0.00079 -0.00021 -0.00133 -0.00102 2.64857 R3 2.05668 -0.00005 -0.00008 -0.00015 -0.00023 2.05646 R4 2.66198 -0.00041 -0.00061 -0.00155 -0.00247 2.65951 R5 2.06044 -0.00019 0.00000 -0.00057 -0.00057 2.05987 R6 2.65053 -0.00067 0.00235 0.00018 0.00322 2.65376 R7 2.84075 0.00022 0.00087 0.00389 0.00458 2.84533 R8 2.66823 -0.00086 -0.00018 -0.00111 -0.00149 2.66674 R9 2.82463 -0.00318 0.00458 -0.00544 0.00064 2.82527 R10 2.62911 0.00032 0.00029 0.00113 0.00173 2.63084 R11 2.05820 -0.00006 0.00002 -0.00008 -0.00006 2.05814 R12 2.05733 0.00004 -0.00017 0.00009 -0.00008 2.05725 R13 2.09187 0.00201 -0.00106 0.00462 0.00356 2.09544 R14 2.68702 0.00287 -0.00063 0.00738 0.00548 2.69250 R15 2.11516 -0.00270 0.00161 -0.00738 -0.00578 2.10939 R16 2.08350 0.00220 -0.00113 0.00554 0.00441 2.08792 R17 3.43440 0.00181 -0.00507 0.00743 0.00270 3.43710 R18 2.11866 -0.00404 0.00210 -0.01063 -0.00853 2.11012 R19 2.77147 -0.00072 0.00166 -0.00097 0.00069 2.77216 R20 3.18470 -0.00151 0.01238 0.00464 0.01556 3.20026 A1 2.08841 -0.00006 0.00039 0.00044 0.00100 2.08940 A2 2.09837 0.00015 -0.00033 0.00017 -0.00025 2.09812 A3 2.09640 -0.00009 -0.00006 -0.00061 -0.00076 2.09565 A4 2.10973 0.00001 -0.00032 -0.00037 -0.00137 2.10836 A5 2.08664 0.00004 0.00007 0.00045 0.00085 2.08749 A6 2.08681 -0.00005 0.00025 -0.00007 0.00051 2.08732 A7 2.08777 -0.00025 0.00021 -0.00042 0.00044 2.08821 A8 2.03272 0.00022 0.00169 0.00496 0.00943 2.04215 A9 2.16267 0.00004 -0.00185 -0.00463 -0.01019 2.15248 A10 2.07673 0.00053 -0.00026 0.00156 0.00121 2.07794 A11 2.16275 -0.00011 -0.00126 -0.00357 -0.00674 2.15601 A12 2.04369 -0.00042 0.00154 0.00210 0.00549 2.04918 A13 2.11155 -0.00018 -0.00024 -0.00129 -0.00197 2.10959 A14 2.08547 0.00001 0.00052 0.00080 0.00154 2.08701 A15 2.08611 0.00017 -0.00029 0.00052 0.00045 2.08657 A16 2.09192 -0.00005 0.00034 0.00022 0.00086 2.09278 A17 2.09471 -0.00008 -0.00004 -0.00042 -0.00061 2.09410 A18 2.09655 0.00014 -0.00030 0.00020 -0.00025 2.09631 A19 1.93927 0.00034 -0.00023 -0.00406 -0.00393 1.93534 A20 2.00519 -0.00100 -0.00860 -0.01092 -0.02634 1.97885 A21 1.94662 -0.00061 0.00256 0.00535 0.01068 1.95730 A22 1.89027 0.00015 0.01028 -0.00314 0.00962 1.89989 A23 1.90448 0.00003 -0.00073 0.00156 0.00038 1.90486 A24 1.76921 0.00118 -0.00303 0.01281 0.01153 1.78074 A25 1.92580 -0.00058 0.00231 -0.00992 -0.00681 1.91900 A26 2.00711 0.00177 -0.01090 0.00133 -0.01302 1.99410 A27 1.91326 -0.00088 0.00106 0.00637 0.00847 1.92174 A28 1.89446 -0.00089 0.00682 -0.00890 -0.00138 1.89307 A29 1.84714 0.00035 0.00151 0.00223 0.00337 1.85051 A30 1.86856 0.00015 0.00027 0.00950 0.01094 1.87950 A31 1.85418 0.00036 0.01183 -0.00423 0.00769 1.86187 A32 1.75289 -0.00191 -0.00898 -0.02318 -0.04170 1.71119 A33 1.90159 0.00090 -0.01348 0.00859 -0.00278 1.89881 A34 2.06973 0.00080 -0.03126 -0.01631 -0.05563 2.01411 D1 0.00046 -0.00007 0.00100 -0.00030 0.00079 0.00125 D2 3.13953 -0.00004 0.00031 0.00621 0.00664 -3.13702 D3 3.13996 0.00000 0.00107 -0.00276 -0.00166 3.13830 D4 -0.00415 0.00004 0.00038 0.00376 0.00419 0.00004 D5 0.01326 -0.00002 -0.00105 -0.00510 -0.00615 0.00711 D6 -3.12927 -0.00004 -0.00090 -0.00400 -0.00495 -3.13422 D7 -3.12625 -0.00009 -0.00112 -0.00265 -0.00371 -3.12996 D8 0.01441 -0.00011 -0.00097 -0.00155 -0.00251 0.01190 D9 -0.01878 0.00006 0.00209 0.00524 0.00719 -0.01159 D10 3.13018 -0.00005 0.00895 0.01769 0.02700 -3.12601 D11 3.12533 0.00002 0.00278 -0.00127 0.00135 3.12667 D12 -0.00890 -0.00008 0.00965 0.01117 0.02115 0.01226 D13 0.02303 0.00005 -0.00501 -0.00468 -0.00963 0.01340 D14 -3.11198 -0.00013 -0.00721 -0.02127 -0.02818 -3.14016 D15 -3.12651 0.00016 -0.01246 -0.01807 -0.03066 3.12601 D16 0.02166 -0.00001 -0.01467 -0.03465 -0.04921 -0.02755 D17 1.26529 0.00024 0.02816 0.04243 0.07183 1.33712 D18 -2.86442 -0.00006 0.03526 0.02655 0.06176 -2.80265 D19 -0.86385 0.00039 0.02749 0.03955 0.06662 -0.79723 D20 -1.86858 0.00012 0.03539 0.05545 0.09238 -1.77620 D21 0.28490 -0.00017 0.04248 0.03956 0.08231 0.36721 D22 2.28547 0.00027 0.03471 0.05256 0.08717 2.37263 D23 -0.00954 -0.00014 0.00502 -0.00069 0.00437 -0.00518 D24 -3.14106 -0.00018 0.00555 -0.00466 0.00091 -3.14015 D25 3.12591 0.00003 0.00705 0.01475 0.02174 -3.13553 D26 -0.00560 -0.00002 0.00758 0.01078 0.01828 0.01268 D27 -1.94919 0.00037 0.02460 0.06066 0.08538 -1.86380 D28 0.20052 0.00004 0.02748 0.04186 0.06874 0.26926 D29 2.30639 0.00080 0.02086 0.05995 0.08029 2.38668 D30 1.19887 0.00020 0.02245 0.04436 0.06713 1.26601 D31 -2.93460 -0.00013 0.02533 0.02557 0.05049 -2.88411 D32 -0.82873 0.00062 0.01871 0.04365 0.06204 -0.76670 D33 -0.00872 0.00012 -0.00196 0.00562 0.00358 -0.00513 D34 3.13382 0.00014 -0.00212 0.00452 0.00238 3.13620 D35 3.12280 0.00016 -0.00249 0.00959 0.00704 3.12984 D36 -0.01786 0.00019 -0.00265 0.00850 0.00584 -0.01202 D37 -0.85458 -0.00094 -0.08064 -0.05828 -0.13537 -0.98995 D38 1.32480 -0.00110 -0.07880 -0.07406 -0.15189 1.17291 D39 -2.95592 -0.00047 -0.07713 -0.06764 -0.14236 -3.09828 D40 1.38222 0.00017 -0.07099 -0.04857 -0.11995 1.26227 D41 -0.59747 -0.00017 -0.05691 -0.04736 -0.10300 -0.70047 D42 -2.73463 -0.00002 -0.07023 -0.06772 -0.13911 -2.87374 D43 1.56886 -0.00036 -0.05614 -0.06651 -0.12216 1.44670 D44 -0.74798 0.00003 -0.06515 -0.06466 -0.13032 -0.87830 D45 -2.72767 -0.00031 -0.05107 -0.06345 -0.11338 -2.84105 D46 0.96080 0.00016 0.08600 0.05671 0.13986 1.10065 D47 -0.98239 0.00030 0.08181 0.06877 0.15013 -0.83225 Item Value Threshold Converged? Maximum Force 0.004037 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.230039 0.001800 NO RMS Displacement 0.048807 0.001200 NO Predicted change in Energy=-3.472511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.727261 -0.172584 -0.193590 2 6 0 -4.787349 0.729540 -0.159902 3 6 0 -6.104317 0.285929 0.062461 4 6 0 -6.355213 -1.084479 0.238846 5 6 0 -5.272829 -1.989318 0.205161 6 6 0 -3.972205 -1.539705 -0.005543 7 1 0 -7.431721 1.646866 -0.973388 8 1 0 -2.713035 0.180563 -0.369304 9 1 0 -4.595373 1.791898 -0.310642 10 6 0 -7.187453 1.331825 0.061332 11 6 0 -7.718159 -1.650398 0.478294 12 1 0 -5.457917 -3.054136 0.339640 13 1 0 -3.145769 -2.248096 -0.024171 14 1 0 -7.815203 -1.966578 1.532508 15 16 0 -9.079859 -0.508249 0.091739 16 8 0 -9.141865 -0.406610 -1.370386 17 8 0 -8.383985 0.907346 0.708021 18 1 0 -7.864187 -2.572220 -0.134715 19 1 0 -6.905354 2.230363 0.660534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392389 0.000000 3 C 2.434377 1.407352 0.000000 4 C 2.815082 2.430609 1.404307 0.000000 5 C 2.418327 2.785884 2.426620 1.411178 0.000000 6 C 1.401563 2.416145 2.807750 2.438377 1.392182 7 H 4.200179 2.914781 2.164979 3.176260 4.389946 8 H 1.088229 2.155923 3.420280 3.903286 3.404547 9 H 2.150931 1.090038 2.164269 3.416506 3.875899 10 C 3.781688 2.484390 1.505684 2.561769 3.836204 11 C 4.308438 3.828975 2.554754 1.495066 2.483769 12 H 3.403359 3.874972 3.413311 2.166760 1.089119 13 H 2.162079 3.402869 3.896382 3.423991 2.154981 14 H 4.786345 4.393314 3.187783 2.140849 2.868106 15 S 5.370697 4.474493 3.079842 2.788795 4.086552 16 O 5.545949 4.660249 3.429192 3.288551 4.467298 17 O 4.864589 3.704146 2.449448 2.881564 4.280517 18 H 4.782874 4.513224 3.362296 2.151726 2.677765 19 H 4.074795 2.722413 2.186361 3.386540 4.547330 6 7 8 9 10 6 C 0.000000 7 H 4.802000 0.000000 8 H 2.162673 4.978048 0.000000 9 H 3.403087 2.916356 2.478516 0.000000 10 C 4.311377 1.108857 4.640181 2.658742 0.000000 11 C 3.778693 3.614053 5.396491 4.714193 3.057640 12 H 2.149417 5.264918 4.301193 4.964967 4.722860 13 H 1.088651 5.868656 2.490935 4.301740 5.399848 14 H 4.161304 4.414018 5.853138 5.281160 3.665773 15 S 5.211669 2.914682 6.420551 5.056006 2.639696 16 O 5.465536 2.701660 6.532749 5.160144 2.981895 17 O 5.095197 2.069017 5.817948 4.021652 1.424807 18 H 4.028684 4.323319 5.845273 5.455421 3.967111 19 H 4.822907 1.813072 4.778890 2.543904 1.116240 11 12 13 14 15 11 C 0.000000 12 H 2.664282 0.000000 13 H 4.638585 2.475498 0.000000 14 H 1.104878 2.857011 4.930124 0.000000 15 S 1.818834 4.434125 6.184976 2.408712 0.000000 16 O 2.644157 4.848202 6.415336 3.552510 1.466964 17 O 2.652952 4.938716 6.158882 3.043474 1.693503 18 H 1.116629 2.499478 4.730829 1.774496 2.406059 19 H 3.969152 5.488531 5.887265 4.382063 3.542879 16 17 18 19 16 O 0.000000 17 O 2.573061 0.000000 18 H 2.801644 3.617703 0.000000 19 H 4.010018 1.984685 4.961511 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070987 0.547957 -0.237684 2 6 0 1.919233 1.325934 -0.154239 3 6 0 0.662821 0.731861 0.067451 4 6 0 0.566599 -0.663567 0.192358 5 6 0 1.740808 -1.441786 0.108516 6 6 0 2.980522 -0.843996 -0.101074 7 1 0 -0.823406 1.976915 -0.895928 8 1 0 4.037239 1.017070 -0.412418 9 1 0 1.991076 2.407944 -0.265027 10 6 0 -0.528187 1.651422 0.122140 11 6 0 -0.721819 -1.384829 0.426846 12 1 0 1.675798 -2.524861 0.202869 13 1 0 3.879111 -1.455860 -0.158702 14 1 0 -0.765343 -1.749776 1.468803 15 16 0 -2.206902 -0.385629 0.103920 16 8 0 -2.305034 -0.235705 -1.352060 17 8 0 -1.659635 1.073416 0.766974 18 1 0 -0.776643 -2.293052 -0.220445 19 1 0 -0.335821 2.552028 0.752931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1874694 0.7316885 0.6104186 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 343.1182539403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006595 0.002743 -0.002620 Ang= -0.87 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) = -0.777559867468E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-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 6 0.000149241 -0.000931621 -0.000079911 2 6 -0.000847407 -0.000033876 0.000110645 3 6 0.000182462 -0.000036135 -0.000277546 4 6 -0.000462728 -0.001351293 0.000432371 5 6 -0.001304259 0.000416696 0.000050232 6 6 0.000239866 0.000944711 0.000061829 7 1 -0.000331796 0.000233927 -0.001321676 8 1 0.000032338 -0.000010971 0.000190044 9 1 0.000004121 -0.000117928 0.000153085 10 6 0.003244221 0.003026264 0.003197175 11 6 0.002834310 -0.001660247 -0.004309056 12 1 -0.000030626 0.000209901 0.000168723 13 1 0.000025695 -0.000029992 -0.000251356 14 1 -0.000337516 0.000281615 0.001520563 15 16 -0.001545232 0.000411030 0.000622401 16 8 -0.000575430 0.000342408 0.000561755 17 8 -0.002032366 -0.001856235 -0.001254953 18 1 0.000851480 0.002091899 0.001838952 19 1 -0.000096372 -0.001930154 -0.001413278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309056 RMS 0.001309644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002847851 RMS 0.000688538 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 12 13 DE= -3.11D-04 DEPred=-3.47D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 5.0454D+00 1.5653D+00 Trust test= 8.95D-01 RLast= 5.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00310 0.00494 0.01138 0.01389 0.01479 Eigenvalues --- 0.02008 0.02044 0.02078 0.02125 0.02138 Eigenvalues --- 0.02163 0.04166 0.05202 0.05501 0.06390 Eigenvalues --- 0.06953 0.09585 0.10241 0.10905 0.11338 Eigenvalues --- 0.12669 0.15998 0.16000 0.16010 0.16033 Eigenvalues --- 0.18977 0.21384 0.22000 0.22148 0.22612 Eigenvalues --- 0.24270 0.24639 0.26735 0.30621 0.32433 Eigenvalues --- 0.32753 0.33024 0.34844 0.34883 0.34959 Eigenvalues --- 0.35056 0.36995 0.39458 0.41120 0.43422 Eigenvalues --- 0.44659 0.45997 0.46932 0.48642 0.53761 Eigenvalues --- 1.03348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.06533089D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96124 -0.26958 0.30835 Iteration 1 RMS(Cart)= 0.03474215 RMS(Int)= 0.00235468 Iteration 2 RMS(Cart)= 0.00131729 RMS(Int)= 0.00196827 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00196827 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00196827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63123 0.00026 -0.00027 0.00025 -0.00024 2.63099 R2 2.64857 -0.00086 0.00031 -0.00175 -0.00201 2.64656 R3 2.05646 0.00000 0.00011 -0.00015 -0.00005 2.05641 R4 2.65951 -0.00067 0.00087 -0.00119 0.00002 2.65953 R5 2.05987 -0.00014 0.00002 -0.00044 -0.00042 2.05945 R6 2.65376 -0.00034 -0.00309 0.00217 -0.00169 2.65207 R7 2.84533 -0.00028 -0.00128 -0.00017 -0.00131 2.84403 R8 2.66674 -0.00133 0.00029 -0.00140 -0.00090 2.66584 R9 2.82527 -0.00199 -0.00581 -0.00094 -0.00837 2.81689 R10 2.63084 0.00021 -0.00043 0.00026 -0.00051 2.63033 R11 2.05814 -0.00018 -0.00002 -0.00042 -0.00044 2.05770 R12 2.05725 0.00004 0.00022 -0.00001 0.00021 2.05746 R13 2.09544 0.00137 0.00120 0.00424 0.00544 2.10087 R14 2.69250 0.00233 0.00058 0.00457 0.00657 2.69907 R15 2.10939 -0.00234 -0.00180 -0.00636 -0.00816 2.10123 R16 2.08792 0.00140 0.00126 0.00530 0.00656 2.09448 R17 3.43710 0.00139 0.00629 0.00339 0.00935 3.44644 R18 2.11012 -0.00285 -0.00232 -0.00698 -0.00930 2.10082 R19 2.77216 -0.00051 -0.00212 -0.00010 -0.00222 2.76994 R20 3.20026 -0.00058 -0.01625 -0.00173 -0.01639 3.18387 A1 2.08940 -0.00014 -0.00053 0.00014 -0.00059 2.08882 A2 2.09812 0.00010 0.00043 0.00021 0.00073 2.09886 A3 2.09565 0.00004 0.00010 -0.00033 -0.00013 2.09551 A4 2.10836 -0.00001 0.00046 0.00014 0.00132 2.10969 A5 2.08749 -0.00001 -0.00012 -0.00021 -0.00069 2.08680 A6 2.08732 0.00001 -0.00033 0.00008 -0.00063 2.08670 A7 2.08821 -0.00007 -0.00028 -0.00052 -0.00148 2.08673 A8 2.04215 0.00009 -0.00249 -0.00063 -0.00615 2.03600 A9 2.15248 -0.00002 0.00273 0.00113 0.00783 2.16031 A10 2.07794 0.00022 0.00028 0.00012 0.00048 2.07842 A11 2.15601 0.00025 0.00185 -0.00004 0.00385 2.15986 A12 2.04918 -0.00047 -0.00215 -0.00013 -0.00435 2.04483 A13 2.10959 0.00002 0.00038 -0.00029 0.00057 2.11016 A14 2.08701 -0.00010 -0.00071 0.00006 -0.00090 2.08611 A15 2.08657 0.00008 0.00034 0.00024 0.00034 2.08691 A16 2.09278 -0.00001 -0.00047 0.00049 -0.00030 2.09248 A17 2.09410 -0.00003 0.00008 -0.00058 -0.00034 2.09376 A18 2.09631 0.00004 0.00039 0.00009 0.00064 2.09695 A19 1.93534 0.00013 0.00045 -0.00246 -0.00258 1.93275 A20 1.97885 -0.00073 0.01188 -0.00167 0.01775 1.99660 A21 1.95730 -0.00026 -0.00364 -0.00047 -0.00711 1.95020 A22 1.89989 -0.00003 -0.01336 0.00151 -0.01476 1.88512 A23 1.90486 0.00006 0.00091 0.00043 0.00187 1.90672 A24 1.78074 0.00090 0.00338 0.00321 0.00475 1.78549 A25 1.91900 -0.00060 -0.00265 -0.00141 -0.00515 1.91385 A26 1.99410 0.00141 0.01427 -0.00066 0.01747 2.01156 A27 1.92174 -0.00041 -0.00166 0.00195 -0.00089 1.92085 A28 1.89307 -0.00086 -0.00857 -0.00787 -0.01715 1.87593 A29 1.85051 0.00027 -0.00203 0.00189 0.00037 1.85088 A30 1.87950 0.00012 -0.00076 0.00631 0.00401 1.88351 A31 1.86187 0.00079 -0.01524 0.01678 0.00120 1.86307 A32 1.71119 -0.00149 0.01296 -0.00069 0.02293 1.73412 A33 1.89881 -0.00007 0.01714 -0.00623 0.00797 1.90678 A34 2.01411 0.00145 0.04165 0.00280 0.05355 2.06765 D1 0.00125 -0.00006 -0.00129 -0.00022 -0.00164 -0.00040 D2 -3.13702 -0.00011 -0.00064 -0.00227 -0.00305 -3.14007 D3 3.13830 0.00004 -0.00129 0.00289 0.00156 3.13986 D4 0.00004 -0.00001 -0.00064 0.00085 0.00015 0.00019 D5 0.00711 -0.00006 0.00157 -0.00327 -0.00170 0.00540 D6 -3.13422 -0.00004 0.00133 -0.00404 -0.00264 -3.13687 D7 -3.12996 -0.00016 0.00156 -0.00638 -0.00490 -3.13486 D8 0.01190 -0.00014 0.00133 -0.00716 -0.00584 0.00606 D9 -0.01159 0.00011 -0.00291 0.00476 0.00202 -0.00957 D10 -3.12601 -0.00009 -0.01236 0.00537 -0.00737 -3.13338 D11 3.12667 0.00016 -0.00356 0.00681 0.00343 3.13010 D12 0.01226 -0.00004 -0.01301 0.00742 -0.00597 0.00629 D13 0.01340 -0.00005 0.00670 -0.00573 0.00091 0.01431 D14 -3.14016 -0.00030 0.01020 -0.01077 -0.00099 -3.14115 D15 3.12601 0.00017 0.01693 -0.00640 0.01077 3.13678 D16 -0.02755 -0.00008 0.02044 -0.01145 0.00887 -0.01868 D17 1.33712 0.00010 -0.03836 0.00336 -0.03640 1.30072 D18 -2.80265 -0.00037 -0.04693 0.00224 -0.04481 -2.84746 D19 -0.79723 0.00011 -0.03730 0.00491 -0.03196 -0.82919 D20 -1.77620 -0.00011 -0.04828 0.00402 -0.04606 -1.82226 D21 0.36721 -0.00059 -0.05685 0.00290 -0.05446 0.31274 D22 2.37263 -0.00010 -0.04722 0.00557 -0.04162 2.33101 D23 -0.00518 -0.00007 -0.00651 0.00228 -0.00429 -0.00947 D24 -3.14015 -0.00012 -0.00705 -0.00060 -0.00770 3.13533 D25 -3.13553 0.00016 -0.00975 0.00702 -0.00256 -3.13810 D26 0.01268 0.00011 -0.01029 0.00413 -0.00598 0.00670 D27 -1.86380 0.00045 -0.03439 0.02264 -0.01176 -1.87557 D28 0.26926 -0.00012 -0.03737 0.01081 -0.02577 0.24349 D29 2.38668 0.00072 -0.02946 0.02003 -0.00867 2.37800 D30 1.26601 0.00021 -0.03096 0.01767 -0.01361 1.25240 D31 -2.88411 -0.00036 -0.03395 0.00584 -0.02762 -2.91173 D32 -0.76670 0.00048 -0.02604 0.01506 -0.01052 -0.77722 D33 -0.00513 0.00012 0.00234 0.00224 0.00469 -0.00044 D34 3.13620 0.00010 0.00258 0.00302 0.00563 -3.14136 D35 3.12984 0.00017 0.00288 0.00512 0.00810 3.13794 D36 -0.01202 0.00015 0.00312 0.00590 0.00904 -0.00297 D37 -0.98995 0.00002 0.10711 0.00209 0.10541 -0.88454 D38 1.17291 -0.00035 0.10542 -0.00114 0.10328 1.27619 D39 -3.09828 0.00014 0.10295 0.00148 0.10177 -2.99650 D40 1.26227 0.00032 0.09432 -0.00651 0.08857 1.35084 D41 -0.70047 0.00075 0.07588 -0.00417 0.07061 -0.62986 D42 -2.87374 -0.00013 0.09410 -0.01472 0.08084 -2.79290 D43 1.44670 0.00030 0.07565 -0.01238 0.06288 1.50959 D44 -0.87830 -0.00018 0.08735 -0.01324 0.07474 -0.80356 D45 -2.84105 0.00024 0.06890 -0.01089 0.05679 -2.78426 D46 1.10065 -0.00089 -0.11405 -0.00117 -0.11261 0.98804 D47 -0.83225 -0.00111 -0.10916 -0.01747 -0.12613 -0.95839 Item Value Threshold Converged? Maximum Force 0.002848 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.219004 0.001800 NO RMS Displacement 0.034882 0.001200 NO Predicted change in Energy=-7.129774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.721238 -0.173797 -0.188531 2 6 0 -4.780424 0.729339 -0.159171 3 6 0 -6.099603 0.288625 0.055799 4 6 0 -6.352168 -1.080644 0.231532 5 6 0 -5.270814 -1.986237 0.205886 6 6 0 -3.968969 -1.539459 -0.001477 7 1 0 -7.381752 1.695028 -0.975718 8 1 0 -2.705322 0.177886 -0.357129 9 1 0 -4.585683 1.791460 -0.306375 10 6 0 -7.172186 1.344355 0.058236 11 6 0 -7.710363 -1.649072 0.464318 12 1 0 -5.457904 -3.049564 0.347329 13 1 0 -3.143574 -2.249258 -0.019147 14 1 0 -7.801872 -1.975993 1.519397 15 16 0 -9.097500 -0.516343 0.119430 16 8 0 -9.257757 -0.476040 -1.337014 17 8 0 -8.407515 0.928969 0.642547 18 1 0 -7.852607 -2.562112 -0.153758 19 1 0 -6.891805 2.214812 0.690741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392261 0.000000 3 C 2.435190 1.407364 0.000000 4 C 2.814360 2.428799 1.403414 0.000000 5 C 2.416960 2.783541 2.425782 1.410703 0.000000 6 C 1.400497 2.414699 2.807984 2.438123 1.391909 7 H 4.184678 2.892440 2.164694 3.197162 4.404992 8 H 1.088205 2.156233 3.421099 3.902552 3.403258 9 H 2.150206 1.089814 2.163709 3.414498 3.873347 10 C 3.778190 2.479120 1.504994 2.565752 3.837950 11 C 4.302996 3.824934 2.552667 1.490635 2.476261 12 H 3.401939 3.872418 3.411784 2.165586 1.088886 13 H 2.161001 3.401606 3.896739 3.423971 2.155219 14 H 4.776663 4.389255 3.188783 2.135857 2.851608 15 S 5.395960 4.501832 3.104740 2.804969 4.100194 16 O 5.662457 4.784011 3.535333 3.356833 4.533977 17 O 4.885486 3.719999 2.465922 2.903778 4.304415 18 H 4.772156 4.502442 3.353154 2.143481 2.669575 19 H 4.065841 2.717887 2.177368 3.370773 4.528963 6 7 8 9 10 6 C 0.000000 7 H 4.801888 0.000000 8 H 2.161612 4.955136 0.000000 9 H 3.401223 2.876686 2.478297 0.000000 10 C 4.310516 1.111733 4.635305 2.650064 0.000000 11 C 3.771871 3.655775 5.391010 4.711142 3.068411 12 H 2.149188 5.287985 4.299930 4.962218 4.725342 13 H 1.088763 5.868097 2.489443 4.299952 5.399052 14 H 4.146657 4.458530 5.842548 5.279301 3.681876 15 S 5.230986 3.005546 6.447404 5.085643 2.678205 16 O 5.557499 2.891965 6.657492 5.294530 3.100027 17 O 5.119433 2.063448 5.837678 4.031221 1.428287 18 H 4.018912 4.361257 5.834680 5.445152 3.970945 19 H 4.807981 1.813094 4.772184 2.547875 1.111922 11 12 13 14 15 11 C 0.000000 12 H 2.654927 0.000000 13 H 4.631363 2.476068 0.000000 14 H 1.108351 2.832046 4.913403 0.000000 15 S 1.823779 4.440248 6.202535 2.401903 0.000000 16 O 2.648628 4.888652 6.501101 3.539569 1.465789 17 O 2.676581 4.961460 6.184500 3.094265 1.684832 18 H 1.111707 2.494654 4.721333 1.773572 2.410303 19 H 3.956123 5.466960 5.872061 4.367807 3.556782 16 17 18 19 16 O 0.000000 17 O 2.572086 0.000000 18 H 2.779612 3.623489 0.000000 19 H 4.117063 1.988238 4.945232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.092059 0.525841 -0.241080 2 6 0 1.947632 1.314910 -0.163309 3 6 0 0.684090 0.735091 0.055654 4 6 0 0.574751 -0.657977 0.185951 5 6 0 1.741546 -1.447359 0.111467 6 6 0 2.987375 -0.863535 -0.099415 7 1 0 -0.752896 2.038049 -0.905217 8 1 0 4.063829 0.984683 -0.412311 9 1 0 2.031078 2.395744 -0.275243 10 6 0 -0.489611 1.675428 0.112201 11 6 0 -0.714339 -1.369352 0.418725 12 1 0 1.665726 -2.528415 0.217485 13 1 0 3.879901 -1.484589 -0.155030 14 1 0 -0.752539 -1.739735 1.462660 15 16 0 -2.215214 -0.372626 0.135734 16 8 0 -2.405936 -0.299127 -1.315735 17 8 0 -1.665405 1.116712 0.699863 18 1 0 -0.774968 -2.270485 -0.229487 19 1 0 -0.286999 2.547794 0.771211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1946349 0.7216913 0.5997784 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 342.2998433108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007765 -0.002696 0.002724 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778394081032E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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 6 0.000314535 -0.000026030 -0.000129359 2 6 -0.000376400 0.000249557 -0.000017731 3 6 -0.000524630 0.000076164 0.000406735 4 6 0.000006112 0.000027179 -0.000097526 5 6 -0.000444027 -0.000050719 0.000008251 6 6 0.000352832 -0.000053027 0.000078570 7 1 -0.000025950 -0.000174305 0.000025320 8 1 0.000044741 0.000091186 0.000045793 9 1 0.000096937 0.000078060 0.000053338 10 6 -0.000922524 -0.000559110 -0.000588693 11 6 -0.000083867 0.000248921 -0.000418433 12 1 0.000021455 -0.000058491 -0.000057017 13 1 0.000010410 -0.000105155 -0.000093179 14 1 -0.000196387 0.000114065 0.000415060 15 16 0.000632429 0.001413868 -0.001618702 16 8 0.000134717 -0.000321459 0.000799347 17 8 0.001560359 -0.001037056 0.000939053 18 1 -0.000036269 0.000443723 0.000345167 19 1 -0.000564475 -0.000357371 -0.000095994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618702 RMS 0.000497763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001578365 RMS 0.000316083 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 12 13 14 DE= -8.34D-05 DEPred=-7.13D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D+00 1.0051D+00 Trust test= 1.17D+00 RLast= 3.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00486 0.01061 0.01335 0.01461 Eigenvalues --- 0.02014 0.02038 0.02074 0.02104 0.02138 Eigenvalues --- 0.02162 0.03839 0.05244 0.05452 0.06365 Eigenvalues --- 0.06960 0.09729 0.10335 0.10957 0.11558 Eigenvalues --- 0.12907 0.16000 0.16006 0.16021 0.16036 Eigenvalues --- 0.19226 0.21378 0.21995 0.22212 0.22621 Eigenvalues --- 0.24166 0.24610 0.27487 0.28111 0.32410 Eigenvalues --- 0.32889 0.32946 0.34851 0.34879 0.34963 Eigenvalues --- 0.35060 0.36922 0.41054 0.41624 0.43558 Eigenvalues --- 0.44963 0.45996 0.46891 0.49021 0.52915 Eigenvalues --- 1.03367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.03040755D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90049 0.47616 -0.39970 0.02305 Iteration 1 RMS(Cart)= 0.02141343 RMS(Int)= 0.00041360 Iteration 2 RMS(Cart)= 0.00037876 RMS(Int)= 0.00021316 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00021316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63099 0.00037 0.00072 0.00065 0.00136 2.63235 R2 2.64656 0.00028 -0.00017 0.00013 -0.00009 2.64647 R3 2.05641 0.00006 -0.00007 0.00017 0.00010 2.05651 R4 2.65953 0.00006 -0.00088 -0.00042 -0.00126 2.65827 R5 2.05945 0.00009 -0.00017 0.00016 -0.00002 2.05943 R6 2.65207 -0.00044 0.00116 -0.00028 0.00077 2.65284 R7 2.84403 -0.00063 0.00177 -0.00239 -0.00056 2.84347 R8 2.66584 -0.00001 -0.00045 -0.00080 -0.00123 2.66461 R9 2.81689 -0.00030 0.00064 0.00042 0.00082 2.81771 R10 2.63033 0.00044 0.00068 0.00083 0.00147 2.63180 R11 2.05770 0.00005 0.00002 -0.00010 -0.00008 2.05761 R12 2.05746 0.00008 -0.00003 0.00021 0.00017 2.05764 R13 2.10087 -0.00007 0.00090 0.00027 0.00118 2.10205 R14 2.69907 -0.00158 0.00147 -0.00249 -0.00082 2.69825 R15 2.10123 -0.00048 -0.00152 -0.00271 -0.00422 2.09701 R16 2.09448 0.00038 0.00112 0.00158 0.00269 2.09717 R17 3.44644 -0.00063 0.00056 -0.00171 -0.00124 3.44520 R18 2.10082 -0.00055 -0.00249 -0.00228 -0.00477 2.09605 R19 2.76994 -0.00082 0.00032 -0.00097 -0.00065 2.76929 R20 3.18387 -0.00122 0.00632 -0.00254 0.00401 3.18789 A1 2.08882 -0.00010 0.00040 -0.00034 0.00004 2.08885 A2 2.09886 -0.00002 -0.00014 -0.00035 -0.00047 2.09838 A3 2.09551 0.00012 -0.00027 0.00069 0.00043 2.09595 A4 2.10969 -0.00003 -0.00062 -0.00007 -0.00062 2.10907 A5 2.08680 -0.00006 0.00038 -0.00054 -0.00019 2.08661 A6 2.08670 0.00009 0.00023 0.00061 0.00081 2.08750 A7 2.08673 0.00013 0.00029 0.00046 0.00065 2.08738 A8 2.03600 -0.00002 0.00400 -0.00009 0.00360 2.03960 A9 2.16031 -0.00011 -0.00444 -0.00036 -0.00440 2.15591 A10 2.07842 0.00014 0.00043 -0.00006 0.00040 2.07882 A11 2.15986 -0.00044 -0.00280 -0.00096 -0.00370 2.15616 A12 2.04483 0.00030 0.00236 0.00105 0.00325 2.04808 A13 2.11016 -0.00004 -0.00078 0.00011 -0.00063 2.10953 A14 2.08611 0.00006 0.00062 0.00008 0.00068 2.08680 A15 2.08691 -0.00002 0.00016 -0.00020 -0.00005 2.08685 A16 2.09248 -0.00010 0.00032 -0.00005 0.00023 2.09271 A17 2.09376 0.00011 -0.00019 0.00045 0.00028 2.09404 A18 2.09695 -0.00001 -0.00013 -0.00040 -0.00051 2.09644 A19 1.93275 0.00012 -0.00120 0.00029 -0.00098 1.93178 A20 1.99660 0.00028 -0.01087 0.00070 -0.00935 1.98725 A21 1.95020 0.00005 0.00449 0.00168 0.00581 1.95600 A22 1.88512 -0.00003 0.00412 0.00036 0.00404 1.88917 A23 1.90672 0.00007 0.00003 0.00152 0.00161 1.90833 A24 1.78549 -0.00054 0.00416 -0.00481 -0.00080 1.78470 A25 1.91385 0.00019 -0.00227 0.00010 -0.00234 1.91151 A26 2.01156 0.00001 -0.00561 -0.00018 -0.00563 2.00594 A27 1.92085 0.00000 0.00318 0.00261 0.00574 1.92659 A28 1.87593 -0.00014 0.00054 -0.00443 -0.00399 1.87194 A29 1.85088 0.00005 0.00109 0.00102 0.00219 1.85307 A30 1.88351 -0.00011 0.00370 0.00085 0.00446 1.88797 A31 1.86307 0.00001 0.00166 0.00343 0.00507 1.86814 A32 1.73412 -0.00011 -0.01714 -0.00210 -0.01808 1.71604 A33 1.90678 0.00043 -0.00057 0.00314 0.00238 1.90915 A34 2.06765 -0.00025 -0.02333 0.00184 -0.02057 2.04708 D1 -0.00040 0.00000 0.00037 0.00064 0.00098 0.00059 D2 -3.14007 -0.00003 0.00278 -0.00205 0.00072 -3.13935 D3 3.13986 0.00001 -0.00088 0.00190 0.00100 3.14087 D4 0.00019 -0.00001 0.00153 -0.00079 0.00073 0.00093 D5 0.00540 -0.00002 -0.00205 -0.00252 -0.00458 0.00083 D6 -3.13687 -0.00006 -0.00152 -0.00400 -0.00551 3.14081 D7 -3.13486 -0.00004 -0.00080 -0.00377 -0.00459 -3.13945 D8 0.00606 -0.00007 -0.00027 -0.00526 -0.00553 0.00053 D9 -0.00957 0.00003 0.00231 0.00310 0.00545 -0.00412 D10 -3.13338 0.00002 0.01006 0.00261 0.01265 -3.12073 D11 3.13010 0.00005 -0.00010 0.00579 0.00572 3.13582 D12 0.00629 0.00004 0.00765 0.00530 0.01292 0.01921 D13 0.01431 -0.00004 -0.00325 -0.00489 -0.00817 0.00614 D14 -3.14115 0.00001 -0.00983 -0.00220 -0.01211 3.12992 D15 3.13678 -0.00002 -0.01145 -0.00436 -0.01578 3.12100 D16 -0.01868 0.00002 -0.01803 -0.00166 -0.01973 -0.03841 D17 1.30072 0.00001 0.02802 -0.00462 0.02318 1.32390 D18 -2.84746 0.00028 0.02439 -0.00340 0.02093 -2.82653 D19 -0.82919 -0.00020 0.02568 -0.00794 0.01774 -0.81145 D20 -1.82226 0.00000 0.03604 -0.00514 0.03063 -1.79163 D21 0.31274 0.00026 0.03241 -0.00393 0.02838 0.34112 D22 2.33101 -0.00021 0.03370 -0.00847 0.02519 2.35620 D23 -0.00947 0.00001 0.00160 0.00307 0.00467 -0.00480 D24 3.13533 0.00006 0.00059 0.00431 0.00488 3.14022 D25 -3.13810 -0.00002 0.00778 0.00056 0.00842 -3.12968 D26 0.00670 0.00002 0.00676 0.00181 0.00864 0.01534 D27 -1.87557 0.00014 0.03101 0.01262 0.04363 -1.83194 D28 0.24349 0.00011 0.02586 0.00675 0.03271 0.27619 D29 2.37800 -0.00003 0.02913 0.00980 0.03901 2.41701 D30 1.25240 0.00019 0.02452 0.01525 0.03973 1.29213 D31 -2.91173 0.00015 0.01937 0.00939 0.02881 -2.88292 D32 -0.77722 0.00001 0.02265 0.01244 0.03512 -0.74210 D33 -0.00044 0.00001 0.00107 0.00066 0.00175 0.00130 D34 -3.14136 0.00005 0.00054 0.00215 0.00268 -3.13867 D35 3.13794 -0.00003 0.00208 -0.00059 0.00153 3.13947 D36 -0.00297 0.00001 0.00155 0.00090 0.00246 -0.00051 D37 -0.88454 -0.00066 -0.05386 0.00233 -0.05210 -0.93664 D38 1.27619 -0.00032 -0.06005 0.00347 -0.05677 1.21942 D39 -2.99650 -0.00051 -0.05647 0.00310 -0.05373 -3.05023 D40 1.35084 0.00002 -0.04729 -0.00186 -0.04913 1.30171 D41 -0.62986 -0.00040 -0.04045 -0.00551 -0.04604 -0.67590 D42 -2.79290 0.00016 -0.05381 -0.00523 -0.05889 -2.85179 D43 1.50959 -0.00026 -0.04697 -0.00887 -0.05581 1.45378 D44 -0.80356 0.00010 -0.05037 -0.00581 -0.05616 -0.85971 D45 -2.78426 -0.00033 -0.04353 -0.00946 -0.05307 -2.83733 D46 0.98804 0.00060 0.05576 0.00173 0.05768 1.04573 D47 -0.95839 0.00051 0.06138 -0.00212 0.05928 -0.89910 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.096884 0.001800 NO RMS Displacement 0.021538 0.001200 NO Predicted change in Energy=-1.167484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.722609 -0.173347 -0.186810 2 6 0 -4.781902 0.730451 -0.148901 3 6 0 -6.100370 0.287767 0.061989 4 6 0 -6.352870 -1.082711 0.231549 5 6 0 -5.273204 -1.988886 0.193981 6 6 0 -3.971074 -1.540668 -0.013717 7 1 0 -7.402757 1.667003 -0.979773 8 1 0 -2.706542 0.180004 -0.351298 9 1 0 -4.586430 1.793788 -0.285945 10 6 0 -7.178630 1.337273 0.058678 11 6 0 -7.711859 -1.646149 0.474381 12 1 0 -5.460404 -3.053367 0.325929 13 1 0 -3.146754 -2.251465 -0.043189 14 1 0 -7.807553 -1.936993 1.541084 15 16 0 -9.091314 -0.515704 0.096257 16 8 0 -9.206488 -0.452010 -1.363268 17 8 0 -8.399225 0.913265 0.666239 18 1 0 -7.855373 -2.575781 -0.113392 19 1 0 -6.903699 2.219486 0.673104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392979 0.000000 3 C 2.434805 1.406699 0.000000 4 C 2.814292 2.429040 1.403822 0.000000 5 C 2.417752 2.784553 2.425856 1.410051 0.000000 6 C 1.400451 2.415305 2.807634 2.437792 1.392687 7 H 4.190365 2.904541 2.164202 3.182842 4.390696 8 H 1.088258 2.156635 3.420598 3.902546 3.404286 9 H 2.150729 1.089806 2.163601 3.415019 3.874353 10 C 3.779725 2.481054 1.504698 2.562827 3.835660 11 C 4.303538 3.823788 2.550882 1.491068 2.478535 12 H 3.402550 3.873384 3.412096 2.165384 1.088841 13 H 2.161206 3.402456 3.896487 3.423543 2.155687 14 H 4.773137 4.373313 3.170450 2.135599 2.870593 15 S 5.387052 4.492665 3.097174 2.799800 4.093627 16 O 5.615571 4.738129 3.496656 3.329319 4.500860 17 O 4.876388 3.712533 2.457865 2.891443 4.291563 18 H 4.780880 4.514272 3.363139 2.146103 2.665806 19 H 4.072399 2.719364 2.179526 3.376816 4.538553 6 7 8 9 10 6 C 0.000000 7 H 4.795712 0.000000 8 H 2.161878 4.965942 0.000000 9 H 3.401672 2.903303 2.478417 0.000000 10 C 4.310011 1.112355 4.637556 2.654557 0.000000 11 C 3.773968 3.631402 5.391640 4.709519 3.059076 12 H 2.149818 5.268727 4.300824 4.963178 4.722440 13 H 1.088855 5.860473 2.490133 4.300660 5.398652 14 H 4.158491 4.416714 5.838073 5.256653 3.648820 15 S 5.222978 2.961972 6.438139 5.076792 2.663325 16 O 5.515072 2.809044 6.608542 5.248731 3.055433 17 O 5.108096 2.066501 5.829210 4.027329 1.427853 18 H 4.021090 4.353928 5.844777 5.459753 3.974869 19 H 4.817755 1.812815 4.777553 2.543763 1.109687 11 12 13 14 15 11 C 0.000000 12 H 2.659201 0.000000 13 H 4.634056 2.476343 0.000000 14 H 1.109776 2.869146 4.932734 0.000000 15 S 1.823123 4.435763 6.194361 2.399089 0.000000 16 O 2.652703 4.863496 6.457633 3.549289 1.465447 17 O 2.657044 4.948399 6.173108 3.039638 1.686956 18 H 1.109184 2.481324 4.720297 1.774155 2.411518 19 H 3.954206 5.477829 5.883631 4.341274 3.549603 16 17 18 19 16 O 0.000000 17 O 2.575762 0.000000 18 H 2.810357 3.616220 0.000000 19 H 4.072657 1.985663 4.951651 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.084462 0.532226 -0.239305 2 6 0 1.938126 1.319045 -0.154340 3 6 0 0.677035 0.734960 0.063131 4 6 0 0.571338 -0.658996 0.191316 5 6 0 1.738186 -1.446066 0.106283 6 6 0 2.982519 -0.858282 -0.107550 7 1 0 -0.781450 2.002767 -0.911167 8 1 0 4.055009 0.994536 -0.408459 9 1 0 2.019591 2.400724 -0.259271 10 6 0 -0.504074 1.665931 0.112033 11 6 0 -0.716906 -1.368341 0.437368 12 1 0 1.664966 -2.527860 0.205950 13 1 0 3.875350 -1.478005 -0.173888 14 1 0 -0.761044 -1.700744 1.495274 15 16 0 -2.213252 -0.376605 0.119274 16 8 0 -2.362942 -0.279718 -1.335285 17 8 0 -1.662014 1.098227 0.724938 18 1 0 -0.774744 -2.289058 -0.178443 19 1 0 -0.310114 2.552379 0.750780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1920785 0.7255867 0.6044272 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 342.6723831828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001859 0.001162 -0.000871 Ang= -0.27 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) = -0.779684063763E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 6 0.000061100 -0.000141609 -0.000016095 2 6 -0.000082714 0.000055076 -0.000010209 3 6 0.000114563 0.000132649 -0.000014673 4 6 -0.000003883 -0.000354944 -0.000092513 5 6 -0.000134032 0.000066365 0.000001463 6 6 0.000119158 0.000096119 0.000001202 7 1 0.000102626 -0.000029191 0.000186799 8 1 -0.000019884 0.000039747 0.000012026 9 1 0.000055939 0.000029950 -0.000002114 10 6 -0.000608207 -0.000435702 -0.000418344 11 6 -0.000022123 0.000350319 0.000412630 12 1 0.000032380 -0.000028263 -0.000023299 13 1 -0.000039625 -0.000029188 -0.000006427 14 1 -0.000007106 0.000013374 -0.000062901 15 16 0.000078260 0.000238564 -0.000452784 16 8 0.000090730 0.000063791 0.000411016 17 8 0.000230876 -0.000254946 -0.000104009 18 1 -0.000008666 -0.000190360 -0.000092628 19 1 0.000040608 0.000378249 0.000270861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608207 RMS 0.000195404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460746 RMS 0.000095780 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 12 13 14 15 DE= -1.29D-04 DEPred=-1.17D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 5.0454D+00 6.5234D-01 Trust test= 1.10D+00 RLast= 2.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.00504 0.01076 0.01319 0.01465 Eigenvalues --- 0.02015 0.02038 0.02074 0.02105 0.02138 Eigenvalues --- 0.02163 0.03949 0.05324 0.05490 0.06382 Eigenvalues --- 0.06963 0.09688 0.10271 0.10888 0.11419 Eigenvalues --- 0.12849 0.16000 0.16001 0.16018 0.16034 Eigenvalues --- 0.18903 0.21372 0.21996 0.22111 0.22610 Eigenvalues --- 0.24163 0.24580 0.27541 0.28825 0.32386 Eigenvalues --- 0.32866 0.33090 0.34850 0.34879 0.34963 Eigenvalues --- 0.35060 0.36889 0.41092 0.41325 0.43636 Eigenvalues --- 0.44880 0.45996 0.46830 0.48745 0.53188 Eigenvalues --- 1.03209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.94884101D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99922 -0.02225 0.06990 -0.03767 -0.00919 Iteration 1 RMS(Cart)= 0.00648573 RMS(Int)= 0.00008092 Iteration 2 RMS(Cart)= 0.00003443 RMS(Int)= 0.00007456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63235 0.00008 0.00010 0.00020 0.00031 2.63266 R2 2.64647 -0.00003 -0.00001 -0.00020 -0.00019 2.64628 R3 2.05651 -0.00001 -0.00001 -0.00001 -0.00003 2.05648 R4 2.65827 0.00003 -0.00014 -0.00005 -0.00020 2.65808 R5 2.05943 0.00004 -0.00002 0.00009 0.00007 2.05951 R6 2.65284 0.00016 0.00028 0.00035 0.00065 2.65349 R7 2.84347 0.00008 0.00028 0.00066 0.00095 2.84442 R8 2.66461 -0.00007 -0.00005 -0.00042 -0.00049 2.66412 R9 2.81771 -0.00003 0.00039 -0.00063 -0.00019 2.81752 R10 2.63180 0.00008 0.00010 0.00015 0.00027 2.63207 R11 2.05761 0.00002 0.00001 0.00000 0.00001 2.05762 R12 2.05764 -0.00001 -0.00001 -0.00002 -0.00003 2.05760 R13 2.10205 -0.00020 0.00000 -0.00037 -0.00037 2.10168 R14 2.69825 -0.00035 0.00008 -0.00032 -0.00027 2.69798 R15 2.09701 0.00046 -0.00002 0.00093 0.00092 2.09792 R16 2.09717 -0.00006 0.00001 0.00004 0.00005 2.09722 R17 3.44520 -0.00004 -0.00028 -0.00013 -0.00041 3.44479 R18 2.09605 0.00021 -0.00010 0.00015 0.00004 2.09610 R19 2.76929 -0.00041 0.00015 -0.00043 -0.00028 2.76901 R20 3.18789 -0.00035 0.00157 -0.00073 0.00080 3.18868 A1 2.08885 0.00001 0.00007 0.00002 0.00010 2.08895 A2 2.09838 -0.00005 -0.00004 -0.00029 -0.00033 2.09805 A3 2.09595 0.00004 -0.00003 0.00027 0.00023 2.09618 A4 2.10907 -0.00003 -0.00011 -0.00004 -0.00018 2.10889 A5 2.08661 -0.00004 0.00006 -0.00030 -0.00022 2.08639 A6 2.08750 0.00006 0.00005 0.00034 0.00040 2.08791 A7 2.08738 0.00000 0.00006 -0.00008 0.00000 2.08739 A8 2.03960 0.00006 0.00064 0.00017 0.00093 2.04054 A9 2.15591 -0.00007 -0.00072 -0.00009 -0.00097 2.15494 A10 2.07882 -0.00001 0.00004 0.00006 0.00010 2.07891 A11 2.15616 -0.00010 -0.00045 -0.00059 -0.00115 2.15501 A12 2.04808 0.00012 0.00041 0.00052 0.00103 2.04910 A13 2.10953 0.00001 -0.00011 0.00003 -0.00011 2.10942 A14 2.08680 0.00004 0.00011 0.00018 0.00030 2.08710 A15 2.08685 -0.00005 0.00000 -0.00021 -0.00019 2.08666 A16 2.09271 0.00002 0.00006 0.00002 0.00009 2.09280 A17 2.09404 0.00004 -0.00002 0.00029 0.00026 2.09430 A18 2.09644 -0.00006 -0.00004 -0.00031 -0.00035 2.09609 A19 1.93178 -0.00002 -0.00013 -0.00070 -0.00081 1.93096 A20 1.98725 0.00006 -0.00196 0.00080 -0.00142 1.98583 A21 1.95600 0.00002 0.00076 0.00036 0.00122 1.95722 A22 1.88917 0.00002 0.00117 0.00015 0.00140 1.89056 A23 1.90833 -0.00002 -0.00005 -0.00024 -0.00032 1.90802 A24 1.78470 -0.00007 0.00032 -0.00036 0.00004 1.78474 A25 1.91151 0.00007 -0.00011 0.00010 0.00002 1.91153 A26 2.00594 -0.00002 -0.00142 -0.00055 -0.00217 2.00377 A27 1.92659 -0.00006 0.00045 0.00000 0.00053 1.92711 A28 1.87194 0.00001 0.00059 -0.00022 0.00040 1.87234 A29 1.85307 -0.00001 0.00020 0.00006 0.00024 1.85331 A30 1.88797 0.00001 0.00043 0.00065 0.00116 1.88912 A31 1.86814 0.00005 0.00077 0.00095 0.00173 1.86987 A32 1.71604 0.00004 -0.00281 -0.00125 -0.00446 1.71158 A33 1.90915 -0.00006 -0.00082 -0.00045 -0.00116 1.90799 A34 2.04708 0.00001 -0.00500 0.00076 -0.00458 2.04250 D1 0.00059 0.00000 0.00011 -0.00004 0.00008 0.00067 D2 -3.13935 0.00000 0.00039 -0.00033 0.00007 -3.13928 D3 3.14087 0.00000 -0.00007 0.00038 0.00031 3.14117 D4 0.00093 0.00000 0.00021 0.00009 0.00030 0.00123 D5 0.00083 -0.00001 -0.00029 -0.00028 -0.00057 0.00026 D6 3.14081 -0.00001 -0.00020 -0.00056 -0.00076 3.14005 D7 -3.13945 -0.00001 -0.00010 -0.00070 -0.00080 -3.14025 D8 0.00053 -0.00001 -0.00002 -0.00098 -0.00099 -0.00047 D9 -0.00412 0.00001 0.00036 0.00040 0.00076 -0.00336 D10 -3.12073 0.00001 0.00176 0.00028 0.00206 -3.11867 D11 3.13582 0.00001 0.00008 0.00069 0.00077 3.13659 D12 0.01921 0.00001 0.00148 0.00057 0.00207 0.02128 D13 0.00614 -0.00002 -0.00065 -0.00043 -0.00108 0.00506 D14 3.12992 -0.00003 -0.00156 -0.00121 -0.00277 3.12715 D15 3.12100 -0.00001 -0.00214 -0.00030 -0.00245 3.11855 D16 -0.03841 -0.00002 -0.00305 -0.00108 -0.00413 -0.04254 D17 1.32390 -0.00005 0.00525 -0.00533 -0.00005 1.32385 D18 -2.82653 0.00000 0.00524 -0.00509 0.00014 -2.82639 D19 -0.81145 -0.00003 0.00488 -0.00477 0.00009 -0.81136 D20 -1.79163 -0.00006 0.00670 -0.00545 0.00129 -1.79034 D21 0.34112 0.00000 0.00669 -0.00521 0.00148 0.34260 D22 2.35620 -0.00004 0.00633 -0.00489 0.00143 2.35763 D23 -0.00480 0.00001 0.00049 0.00011 0.00060 -0.00420 D24 3.14022 0.00001 0.00043 0.00026 0.00069 3.14091 D25 -3.12968 0.00002 0.00134 0.00086 0.00221 -3.12747 D26 0.01534 0.00002 0.00127 0.00101 0.00229 0.01763 D27 -1.83194 0.00000 0.00516 0.00784 0.01302 -1.81892 D28 0.27619 0.00005 0.00482 0.00726 0.01206 0.28825 D29 2.41701 0.00001 0.00472 0.00771 0.01241 2.42942 D30 1.29213 -0.00001 0.00427 0.00707 0.01135 1.30348 D31 -2.88292 0.00004 0.00393 0.00648 0.01039 -2.87253 D32 -0.74210 0.00000 0.00383 0.00694 0.01074 -0.73136 D33 0.00130 0.00000 -0.00002 0.00025 0.00023 0.00154 D34 -3.13867 0.00000 -0.00010 0.00053 0.00042 -3.13825 D35 3.13947 0.00000 0.00005 0.00009 0.00015 3.13962 D36 -0.00051 0.00000 -0.00004 0.00037 0.00034 -0.00017 D37 -0.93664 -0.00007 -0.01177 0.00416 -0.00750 -0.94414 D38 1.21942 -0.00003 -0.01242 0.00392 -0.00848 1.21094 D39 -3.05023 -0.00008 -0.01188 0.00354 -0.00826 -3.05850 D40 1.30171 -0.00012 -0.01030 -0.00735 -0.01767 1.28404 D41 -0.67590 -0.00009 -0.00856 -0.00664 -0.01514 -0.69104 D42 -2.85179 -0.00004 -0.01098 -0.00774 -0.01877 -2.87056 D43 1.45378 -0.00001 -0.00924 -0.00703 -0.01624 1.43754 D44 -0.85971 -0.00004 -0.01024 -0.00746 -0.01773 -0.87744 D45 -2.83733 -0.00001 -0.00850 -0.00676 -0.01520 -2.85253 D46 1.04573 0.00011 0.01234 0.00130 0.01351 1.05924 D47 -0.89910 0.00005 0.01298 0.00094 0.01389 -0.88521 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.035769 0.001800 NO RMS Displacement 0.006490 0.001200 NO Predicted change in Energy=-5.738249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.723723 -0.173616 -0.188218 2 6 0 -4.782919 0.730435 -0.147758 3 6 0 -6.101098 0.287454 0.063615 4 6 0 -6.353424 -1.083552 0.231998 5 6 0 -5.274154 -1.989669 0.191434 6 6 0 -3.972161 -1.541120 -0.017350 7 1 0 -7.405242 1.664788 -0.977849 8 1 0 -2.707839 0.180177 -0.352789 9 1 0 -4.587114 1.793957 -0.283190 10 6 0 -7.180979 1.336014 0.060667 11 6 0 -7.712289 -1.645404 0.478551 12 1 0 -5.461029 -3.054411 0.321754 13 1 0 -3.148229 -2.252223 -0.049499 14 1 0 -7.809495 -1.925113 1.548118 15 16 0 -9.089188 -0.516841 0.086794 16 8 0 -9.187560 -0.446428 -1.373501 17 8 0 -8.399801 0.908892 0.669268 18 1 0 -7.854942 -2.581000 -0.099936 19 1 0 -6.907871 2.219614 0.674788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393142 0.000000 3 C 2.434732 1.406594 0.000000 4 C 2.814230 2.429249 1.404165 0.000000 5 C 2.417854 2.784839 2.425998 1.409793 0.000000 6 C 1.400351 2.415429 2.807599 2.437613 1.392830 7 H 4.190087 2.904934 2.163905 3.181732 4.389056 8 H 1.088244 2.156567 3.420396 3.902471 3.404466 9 H 2.150769 1.089843 2.163786 3.415453 3.874676 10 C 3.780681 2.482107 1.505200 2.562909 3.835785 11 C 4.303417 3.823360 2.550304 1.490966 2.479003 12 H 3.402541 3.873673 3.412388 2.165343 1.088844 13 H 2.161259 3.402663 3.896433 3.423201 2.155584 14 H 4.772435 4.368992 3.165094 2.135542 2.876232 15 S 5.383461 4.489395 3.094529 2.797616 4.090802 16 O 5.597575 4.721050 3.482834 3.319018 4.488359 17 O 4.875737 3.712305 2.457038 2.889411 4.289481 18 H 4.782286 4.517213 3.366118 2.146413 2.663651 19 H 4.075676 2.722068 2.181205 3.378518 4.541005 6 7 8 9 10 6 C 0.000000 7 H 4.794418 0.000000 8 H 2.161919 4.965921 0.000000 9 H 3.401701 2.905354 2.478065 0.000000 10 C 4.310510 1.112161 4.638522 2.656328 0.000000 11 C 3.774302 3.629428 5.391511 4.709157 3.057085 12 H 2.149831 5.266856 4.300887 4.963502 4.722524 13 H 1.088837 5.858922 2.490482 4.300764 5.399135 14 H 4.162124 4.408096 5.837173 5.250609 3.639023 15 S 5.219575 2.954427 6.434337 5.073987 2.659891 16 O 5.498899 2.791134 6.589483 5.231845 3.043075 17 O 5.106662 2.067249 5.828727 4.028286 1.427710 18 H 4.020468 4.358862 5.846427 5.463746 3.977816 19 H 4.820847 1.812848 4.780741 2.546530 1.110172 11 12 13 14 15 11 C 0.000000 12 H 2.660462 0.000000 13 H 4.634405 2.475961 0.000000 14 H 1.109801 2.880030 4.938298 0.000000 15 S 1.822905 4.433736 6.190729 2.399232 0.000000 16 O 2.654066 4.854122 6.441072 3.552665 1.465297 17 O 2.652069 4.946203 6.171571 3.025297 1.687378 18 H 1.109206 2.476441 4.718452 1.774355 2.412258 19 H 3.952716 5.480267 5.887005 4.330634 3.548530 16 17 18 19 16 O 0.000000 17 O 2.574948 0.000000 18 H 2.820326 3.614954 0.000000 19 H 4.062050 1.985920 4.954093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.081514 0.534208 -0.240085 2 6 0 1.934729 1.320372 -0.152483 3 6 0 0.674502 0.735143 0.066245 4 6 0 0.570132 -0.659302 0.193950 5 6 0 1.737090 -1.445408 0.105843 6 6 0 2.980694 -0.856424 -0.109847 7 1 0 -0.786890 1.999274 -0.907813 8 1 0 4.051408 0.997604 -0.409918 9 1 0 2.015665 2.402230 -0.256357 10 6 0 -0.508807 1.664109 0.115532 11 6 0 -0.717435 -1.368041 0.444632 12 1 0 1.665059 -2.527386 0.204421 13 1 0 3.873566 -1.475756 -0.178923 14 1 0 -0.763502 -1.689145 1.505965 15 16 0 -2.212206 -0.378791 0.112931 16 8 0 -2.346564 -0.274256 -1.342444 17 8 0 -1.663955 1.092871 0.730083 18 1 0 -0.773149 -2.295224 -0.161642 19 1 0 -0.317235 2.552211 0.753543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1898302 0.7270003 0.6059753 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 342.7782544883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000595 0.000501 -0.000364 Ang= -0.10 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) = -0.779747947155E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 6 0.000034652 -0.000135270 0.000021092 2 6 -0.000181028 0.000034808 -0.000005125 3 6 0.000062171 0.000240195 -0.000035962 4 6 0.000110167 -0.000120579 -0.000012417 5 6 -0.000092661 0.000041247 -0.000019825 6 6 0.000113693 0.000106553 -0.000028741 7 1 0.000033441 0.000014157 0.000105418 8 1 -0.000010167 0.000019542 -0.000000946 9 1 0.000014011 -0.000000472 -0.000003082 10 6 -0.000080852 -0.000303906 -0.000083107 11 6 -0.000084732 0.000098105 0.000230531 12 1 0.000020248 -0.000017924 -0.000012824 13 1 -0.000016643 -0.000012937 0.000003867 14 1 -0.000009437 0.000012779 -0.000070306 15 16 -0.000045015 -0.000037931 -0.000168417 16 8 0.000028164 0.000048449 0.000224011 17 8 0.000077189 0.000036622 -0.000251187 18 1 -0.000035322 -0.000130435 -0.000032318 19 1 0.000062118 0.000106997 0.000139340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303906 RMS 0.000101257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222809 RMS 0.000054896 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 12 13 14 15 16 DE= -6.39D-06 DEPred=-5.74D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 5.0454D+00 1.7033D-01 Trust test= 1.11D+00 RLast= 5.68D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00643 0.01098 0.01368 0.01465 Eigenvalues --- 0.02013 0.02042 0.02075 0.02106 0.02139 Eigenvalues --- 0.02162 0.03889 0.05376 0.05497 0.06386 Eigenvalues --- 0.06966 0.09678 0.10244 0.10896 0.11389 Eigenvalues --- 0.12879 0.15945 0.16000 0.16011 0.16030 Eigenvalues --- 0.18918 0.21277 0.21997 0.22207 0.22611 Eigenvalues --- 0.24150 0.24563 0.28192 0.29105 0.32412 Eigenvalues --- 0.32856 0.33019 0.34852 0.34879 0.34964 Eigenvalues --- 0.35061 0.36931 0.40481 0.41445 0.43491 Eigenvalues --- 0.44866 0.46010 0.46603 0.48744 0.53240 Eigenvalues --- 1.02275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.02384670D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53376 -0.45183 -0.05805 -0.07967 0.05579 Iteration 1 RMS(Cart)= 0.00705931 RMS(Int)= 0.00003028 Iteration 2 RMS(Cart)= 0.00003581 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00006 0.00016 0.00017 0.00034 2.63299 R2 2.64628 -0.00007 -0.00010 -0.00024 -0.00034 2.64594 R3 2.05648 0.00000 0.00001 -0.00002 -0.00002 2.05647 R4 2.65808 -0.00012 -0.00007 -0.00044 -0.00051 2.65757 R5 2.05951 0.00000 0.00006 -0.00004 0.00002 2.05953 R6 2.65349 0.00011 0.00019 0.00022 0.00040 2.65389 R7 2.84442 -0.00016 0.00017 -0.00044 -0.00027 2.84415 R8 2.66412 -0.00002 -0.00030 -0.00010 -0.00040 2.66372 R9 2.81752 0.00017 -0.00027 0.00036 0.00009 2.81761 R10 2.63207 0.00008 0.00016 0.00021 0.00036 2.63243 R11 2.05762 0.00001 -0.00001 0.00005 0.00004 2.05765 R12 2.05760 0.00000 0.00001 -0.00002 -0.00001 2.05759 R13 2.10168 -0.00010 -0.00017 -0.00014 -0.00031 2.10137 R14 2.69798 -0.00016 -0.00036 0.00000 -0.00036 2.69762 R15 2.09792 0.00018 0.00027 0.00039 0.00066 2.09858 R16 2.09722 -0.00007 0.00016 -0.00009 0.00007 2.09729 R17 3.44479 0.00003 -0.00025 0.00026 0.00002 3.44481 R18 2.09610 0.00013 -0.00011 0.00012 0.00001 2.09610 R19 2.76901 -0.00022 -0.00030 -0.00027 -0.00057 2.76844 R20 3.18868 -0.00005 -0.00051 -0.00012 -0.00063 3.18805 A1 2.08895 0.00001 -0.00001 0.00006 0.00005 2.08900 A2 2.09805 -0.00003 -0.00019 -0.00014 -0.00033 2.09772 A3 2.09618 0.00002 0.00020 0.00008 0.00028 2.09647 A4 2.10889 0.00000 -0.00004 0.00001 -0.00003 2.10886 A5 2.08639 -0.00001 -0.00020 -0.00003 -0.00023 2.08616 A6 2.08791 0.00002 0.00024 0.00002 0.00026 2.08817 A7 2.08739 0.00004 0.00000 0.00003 0.00003 2.08742 A8 2.04054 -0.00003 0.00012 -0.00026 -0.00013 2.04041 A9 2.15494 -0.00001 -0.00012 0.00020 0.00007 2.15501 A10 2.07891 -0.00005 0.00003 -0.00001 0.00002 2.07894 A11 2.15501 -0.00004 -0.00045 -0.00061 -0.00106 2.15396 A12 2.04910 0.00009 0.00040 0.00062 0.00103 2.05014 A13 2.10942 0.00001 0.00001 -0.00005 -0.00004 2.10938 A14 2.08710 0.00002 0.00011 0.00018 0.00029 2.08739 A15 2.08666 -0.00003 -0.00012 -0.00013 -0.00025 2.08641 A16 2.09280 0.00000 0.00001 -0.00004 -0.00002 2.09278 A17 2.09430 0.00002 0.00019 0.00013 0.00032 2.09461 A18 2.09609 -0.00002 -0.00020 -0.00009 -0.00030 2.09579 A19 1.93096 0.00000 -0.00036 -0.00029 -0.00064 1.93032 A20 1.98583 0.00006 0.00037 0.00100 0.00136 1.98719 A21 1.95722 -0.00004 0.00036 -0.00062 -0.00025 1.95697 A22 1.89056 -0.00003 0.00019 -0.00030 -0.00008 1.89048 A23 1.90802 0.00001 -0.00001 -0.00012 -0.00014 1.90788 A24 1.78474 0.00000 -0.00057 0.00035 -0.00023 1.78451 A25 1.91153 0.00002 0.00007 0.00005 0.00014 1.91166 A26 2.00377 -0.00003 -0.00047 -0.00093 -0.00141 2.00236 A27 1.92711 0.00003 0.00026 0.00048 0.00074 1.92785 A28 1.87234 0.00002 -0.00045 0.00013 -0.00030 1.87204 A29 1.85331 -0.00002 0.00013 -0.00015 -0.00002 1.85329 A30 1.88912 -0.00001 0.00047 0.00046 0.00092 1.89005 A31 1.86987 0.00003 0.00094 0.00022 0.00116 1.87103 A32 1.71158 -0.00002 -0.00099 -0.00137 -0.00238 1.70920 A33 1.90799 -0.00005 -0.00008 0.00059 0.00051 1.90851 A34 2.04250 0.00009 0.00025 0.00084 0.00110 2.04361 D1 0.00067 0.00000 0.00004 0.00043 0.00047 0.00113 D2 -3.13928 0.00001 -0.00035 0.00094 0.00060 -3.13868 D3 3.14117 0.00000 0.00038 -0.00019 0.00019 3.14137 D4 0.00123 0.00000 -0.00001 0.00033 0.00032 0.00155 D5 0.00026 -0.00001 -0.00038 -0.00038 -0.00075 -0.00050 D6 3.14005 0.00000 -0.00065 -0.00031 -0.00096 3.13908 D7 -3.14025 0.00000 -0.00072 0.00023 -0.00048 -3.14073 D8 -0.00047 0.00000 -0.00098 0.00030 -0.00069 -0.00115 D9 -0.00336 0.00001 0.00050 0.00000 0.00049 -0.00287 D10 -3.11867 0.00000 0.00045 0.00111 0.00156 -3.11710 D11 3.13659 0.00000 0.00088 -0.00052 0.00036 3.13695 D12 0.02128 0.00000 0.00084 0.00060 0.00143 0.02271 D13 0.00506 -0.00001 -0.00069 -0.00046 -0.00115 0.00391 D14 3.12715 -0.00002 -0.00092 -0.00034 -0.00126 3.12589 D15 3.11855 -0.00001 -0.00063 -0.00166 -0.00230 3.11626 D16 -0.04254 -0.00002 -0.00086 -0.00154 -0.00241 -0.04495 D17 1.32385 -0.00004 -0.00300 -0.00654 -0.00953 1.31433 D18 -2.82639 -0.00004 -0.00273 -0.00642 -0.00914 -2.83553 D19 -0.81136 -0.00002 -0.00298 -0.00574 -0.00871 -0.82007 D20 -1.79034 -0.00005 -0.00306 -0.00537 -0.00841 -1.79875 D21 0.34260 -0.00004 -0.00278 -0.00525 -0.00802 0.33458 D22 2.35763 -0.00003 -0.00303 -0.00457 -0.00759 2.35004 D23 -0.00420 0.00001 0.00036 0.00051 0.00087 -0.00333 D24 3.14091 0.00001 0.00053 0.00027 0.00081 -3.14147 D25 -3.12747 0.00002 0.00059 0.00042 0.00100 -3.12648 D26 0.01763 0.00002 0.00077 0.00018 0.00094 0.01857 D27 -1.81892 0.00002 0.00548 0.00831 0.01379 -1.80514 D28 0.28825 0.00004 0.00466 0.00788 0.01254 0.30079 D29 2.42942 0.00002 0.00513 0.00818 0.01330 2.44272 D30 1.30348 0.00001 0.00524 0.00842 0.01367 1.31715 D31 -2.87253 0.00003 0.00443 0.00799 0.01242 -2.86011 D32 -0.73136 0.00001 0.00490 0.00829 0.01318 -0.71818 D33 0.00154 0.00000 0.00018 -0.00009 0.00008 0.00162 D34 -3.13825 0.00000 0.00045 -0.00016 0.00029 -3.13796 D35 3.13962 0.00000 0.00000 0.00015 0.00014 3.13976 D36 -0.00017 0.00000 0.00027 0.00008 0.00035 0.00018 D37 -0.94414 0.00002 0.00180 0.00448 0.00631 -0.93783 D38 1.21094 0.00004 0.00176 0.00458 0.00636 1.21730 D39 -3.05850 0.00004 0.00156 0.00448 0.00606 -3.05243 D40 1.28404 -0.00004 -0.00465 -0.00668 -0.01133 1.27271 D41 -0.69104 0.00002 -0.00442 -0.00685 -0.01127 -0.70232 D42 -2.87056 -0.00002 -0.00515 -0.00713 -0.01229 -2.88285 D43 1.43754 0.00004 -0.00492 -0.00730 -0.01224 1.42530 D44 -0.87744 -0.00004 -0.00501 -0.00702 -0.01202 -0.88946 D45 -2.85253 0.00001 -0.00478 -0.00718 -0.01196 -2.86449 D46 1.05924 -0.00001 0.00145 0.00111 0.00256 1.06180 D47 -0.88521 -0.00003 0.00088 0.00128 0.00217 -0.88304 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.028816 0.001800 NO RMS Displacement 0.007061 0.001200 NO Predicted change in Energy=-1.985356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.724909 -0.173850 -0.190557 2 6 0 -4.784031 0.730428 -0.147148 3 6 0 -6.101648 0.287423 0.065871 4 6 0 -6.353856 -1.083908 0.233570 5 6 0 -5.275074 -1.990097 0.189227 6 6 0 -3.973243 -1.541423 -0.021581 7 1 0 -7.399511 1.671042 -0.973627 8 1 0 -2.709357 0.180350 -0.356248 9 1 0 -4.588062 1.794041 -0.281720 10 6 0 -7.181420 1.335896 0.063991 11 6 0 -7.712813 -1.644276 0.483272 12 1 0 -5.461642 -3.055078 0.318187 13 1 0 -3.149786 -2.252918 -0.056880 14 1 0 -7.812578 -1.911627 1.555795 15 16 0 -9.088147 -0.519255 0.076088 16 8 0 -9.174000 -0.450921 -1.384792 17 8 0 -8.403987 0.906729 0.663119 18 1 0 -7.853996 -2.586527 -0.084688 19 1 0 -6.910993 2.215928 0.685017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393321 0.000000 3 C 2.434629 1.406323 0.000000 4 C 2.814152 2.429220 1.404379 0.000000 5 C 2.417850 2.784875 2.426013 1.409580 0.000000 6 C 1.400171 2.415461 2.807567 2.437568 1.393023 7 H 4.185633 2.899751 2.163193 3.184410 4.389692 8 H 1.088236 2.156521 3.420130 3.902384 3.404598 9 H 2.150799 1.089856 2.163714 3.415573 3.874723 10 C 3.780422 2.481661 1.505060 2.563020 3.835632 11 C 4.303438 3.822880 2.549811 1.491015 2.479643 12 H 3.402431 3.873726 3.412563 2.165345 1.088863 13 H 2.161286 3.402831 3.896395 3.423012 2.155572 14 H 4.772699 4.364925 3.159585 2.135713 2.883157 15 S 5.380959 4.487422 3.093543 2.796423 4.088484 16 O 5.585298 4.711600 3.476912 3.312548 4.477524 17 O 4.877518 3.713717 2.457846 2.889669 4.290253 18 H 4.783470 4.520042 3.369419 2.146992 2.661127 19 H 4.077842 2.724550 2.181172 3.376851 4.540119 6 7 8 9 10 6 C 0.000000 7 H 4.792247 0.000000 8 H 2.161923 4.959926 0.000000 9 H 3.401616 2.897949 2.477718 0.000000 10 C 4.310300 1.111997 4.638020 2.656109 0.000000 11 C 3.774896 3.634837 5.391532 4.708641 3.056076 12 H 2.149867 5.268807 4.300922 4.963566 4.722595 13 H 1.088831 5.856453 2.490861 4.300821 5.398913 14 H 4.167213 4.405010 5.837392 5.244610 3.629083 15 S 5.216954 2.958174 6.431588 5.072487 2.660327 16 O 5.485928 2.796532 6.576322 5.223739 3.043364 17 O 5.108204 2.066901 5.830570 4.030052 1.427518 18 H 4.019511 4.373061 5.847792 5.467589 3.982445 19 H 4.821549 1.812912 4.783467 2.551191 1.110522 11 12 13 14 15 11 C 0.000000 12 H 2.661839 0.000000 13 H 4.635022 2.475645 0.000000 14 H 1.109836 2.892414 4.945587 0.000000 15 S 1.822913 4.431766 6.187681 2.399022 0.000000 16 O 2.654962 4.843900 6.426639 3.554460 1.464995 17 O 2.649093 4.946948 6.173200 3.014924 1.687043 18 H 1.109211 2.470872 4.716107 1.774370 2.413004 19 H 3.947757 5.478931 5.887925 4.313678 3.548523 16 17 18 19 16 O 0.000000 17 O 2.574893 0.000000 18 H 2.827277 3.614491 0.000000 19 H 4.064159 1.985827 4.954319 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.079617 0.533718 -0.242745 2 6 0 1.933202 1.320401 -0.152162 3 6 0 0.673629 0.735722 0.070038 4 6 0 0.569189 -0.658830 0.198878 5 6 0 1.735333 -1.445325 0.106955 6 6 0 2.978664 -0.856729 -0.112579 7 1 0 -0.782697 2.005821 -0.902260 8 1 0 4.049072 0.997082 -0.415110 9 1 0 2.014465 2.402193 -0.256598 10 6 0 -0.509283 1.664915 0.120269 11 6 0 -0.718499 -1.365586 0.454771 12 1 0 1.663443 -2.527327 0.205574 13 1 0 3.870837 -1.476698 -0.184818 14 1 0 -0.767477 -1.673426 1.519934 15 16 0 -2.211731 -0.379309 0.107595 16 8 0 -2.334693 -0.277297 -1.348662 17 8 0 -1.667730 1.092564 0.727084 18 1 0 -0.772585 -2.300283 -0.140010 19 1 0 -0.319097 2.549735 0.763838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1865098 0.7278936 0.6068987 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 342.8219899156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000418 0.000430 -0.000085 Ang= 0.07 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) = -0.779801018440E-01 A.U. after 14 cycles NFock= 13 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 6 0.000018338 -0.000062027 0.000011774 2 6 -0.000020067 0.000041472 -0.000017751 3 6 -0.000018478 0.000072135 -0.000019544 4 6 0.000044063 -0.000084373 -0.000032568 5 6 -0.000048112 0.000021273 -0.000004728 6 6 0.000048463 0.000048732 -0.000021072 7 1 -0.000033848 0.000039422 0.000033420 8 1 0.000000365 0.000002802 -0.000003593 9 1 0.000006100 -0.000003854 -0.000002924 10 6 0.000011525 -0.000082575 0.000047468 11 6 -0.000045116 -0.000022823 0.000195458 12 1 0.000004654 -0.000001762 -0.000009893 13 1 -0.000003279 0.000002460 0.000014132 14 1 0.000025046 0.000006364 -0.000081129 15 16 0.000002859 -0.000185406 -0.000062935 16 8 -0.000002894 0.000030935 0.000028448 17 8 0.000018392 0.000236531 -0.000146433 18 1 -0.000041665 -0.000055877 -0.000000474 19 1 0.000033653 -0.000003429 0.000072340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236531 RMS 0.000062309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143850 RMS 0.000033773 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 12 13 14 15 16 17 DE= -5.31D-06 DEPred=-1.99D-06 R= 2.67D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 5.0454D+00 1.4996D-01 Trust test= 2.67D+00 RLast= 5.00D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00506 0.01098 0.01355 0.01494 Eigenvalues --- 0.02010 0.02051 0.02076 0.02117 0.02140 Eigenvalues --- 0.02164 0.03830 0.05355 0.05536 0.06380 Eigenvalues --- 0.07009 0.09694 0.10289 0.11094 0.11879 Eigenvalues --- 0.12978 0.16000 0.16005 0.16030 0.16080 Eigenvalues --- 0.18934 0.21692 0.21997 0.22570 0.23070 Eigenvalues --- 0.24156 0.24586 0.28252 0.28639 0.32597 Eigenvalues --- 0.32993 0.33675 0.34857 0.34890 0.34965 Eigenvalues --- 0.35067 0.36939 0.40157 0.41782 0.43984 Eigenvalues --- 0.44993 0.46169 0.46529 0.52647 0.54303 Eigenvalues --- 1.04519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.59804747D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.91681 -2.34525 -0.66983 0.13625 -0.03798 Iteration 1 RMS(Cart)= 0.03412450 RMS(Int)= 0.00069166 Iteration 2 RMS(Cart)= 0.00084472 RMS(Int)= 0.00013841 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00013841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00003 0.00102 0.00042 0.00148 2.63447 R2 2.64594 -0.00004 -0.00117 -0.00022 -0.00131 2.64463 R3 2.05647 0.00000 -0.00007 0.00006 -0.00002 2.05645 R4 2.65757 0.00001 -0.00148 0.00014 -0.00137 2.65620 R5 2.05953 0.00000 0.00009 0.00000 0.00009 2.05962 R6 2.65389 0.00010 0.00141 0.00047 0.00174 2.65563 R7 2.84415 -0.00002 -0.00023 0.00076 0.00054 2.84469 R8 2.66372 -0.00002 -0.00136 -0.00049 -0.00189 2.66183 R9 2.81761 0.00009 -0.00024 -0.00044 -0.00075 2.81686 R10 2.63243 0.00004 0.00105 0.00041 0.00150 2.63393 R11 2.05765 0.00000 0.00010 -0.00002 0.00007 2.05773 R12 2.05759 0.00000 -0.00006 0.00001 -0.00005 2.05754 R13 2.10137 -0.00001 -0.00102 0.00018 -0.00084 2.10053 R14 2.69762 -0.00009 -0.00088 -0.00062 -0.00144 2.69618 R15 2.09858 0.00005 0.00256 -0.00029 0.00227 2.10085 R16 2.09729 -0.00008 0.00021 -0.00029 -0.00008 2.09721 R17 3.44481 0.00003 0.00029 -0.00066 -0.00039 3.44442 R18 2.09610 0.00005 0.00016 -0.00045 -0.00029 2.09581 R19 2.76844 -0.00003 -0.00185 -0.00037 -0.00222 2.76622 R20 3.18805 0.00014 -0.00241 0.00006 -0.00225 3.18580 A1 2.08900 0.00000 0.00017 0.00000 0.00019 2.08919 A2 2.09772 0.00000 -0.00108 -0.00012 -0.00121 2.09651 A3 2.09647 0.00000 0.00091 0.00012 0.00102 2.09749 A4 2.10886 0.00000 -0.00009 0.00008 -0.00010 2.10875 A5 2.08616 -0.00001 -0.00080 -0.00027 -0.00103 2.08513 A6 2.08817 0.00001 0.00089 0.00019 0.00113 2.08930 A7 2.08742 0.00000 -0.00003 -0.00033 -0.00031 2.08711 A8 2.04041 -0.00003 -0.00043 -0.00069 -0.00075 2.03966 A9 2.15501 0.00003 0.00039 0.00103 0.00099 2.15601 A10 2.07894 -0.00003 0.00010 0.00028 0.00047 2.07941 A11 2.15396 0.00000 -0.00323 -0.00144 -0.00517 2.14879 A12 2.05014 0.00003 0.00312 0.00113 0.00465 2.05479 A13 2.10938 0.00001 -0.00009 -0.00001 -0.00021 2.10917 A14 2.08739 0.00000 0.00091 0.00008 0.00105 2.08844 A15 2.08641 -0.00001 -0.00082 -0.00007 -0.00084 2.08558 A16 2.09278 0.00001 -0.00004 -0.00001 -0.00004 2.09274 A17 2.09461 0.00000 0.00103 0.00012 0.00115 2.09576 A18 2.09579 -0.00001 -0.00099 -0.00011 -0.00111 2.09468 A19 1.93032 0.00003 -0.00234 0.00028 -0.00201 1.92831 A20 1.98719 0.00002 0.00474 0.00261 0.00697 1.99416 A21 1.95697 -0.00002 -0.00088 -0.00053 -0.00129 1.95568 A22 1.89048 -0.00005 -0.00040 -0.00195 -0.00222 1.88826 A23 1.90788 0.00001 -0.00067 0.00042 -0.00028 1.90760 A24 1.78451 0.00001 -0.00040 -0.00100 -0.00128 1.78323 A25 1.91166 0.00001 0.00045 0.00003 0.00062 1.91229 A26 2.00236 -0.00007 -0.00412 -0.00354 -0.00825 1.99412 A27 1.92785 0.00005 0.00186 0.00224 0.00426 1.93211 A28 1.87204 0.00005 -0.00091 0.00076 -0.00004 1.87200 A29 1.85329 -0.00002 -0.00013 0.00016 -0.00003 1.85325 A30 1.89005 -0.00002 0.00307 0.00056 0.00387 1.89392 A31 1.87103 0.00002 0.00392 0.00125 0.00516 1.87619 A32 1.70920 0.00004 -0.00685 -0.00207 -0.00941 1.69979 A33 1.90851 -0.00003 0.00090 0.00213 0.00316 1.91167 A34 2.04361 0.00001 0.00466 0.00122 0.00568 2.04929 D1 0.00113 0.00000 0.00124 0.00027 0.00152 0.00265 D2 -3.13868 0.00000 0.00159 -0.00006 0.00155 -3.13713 D3 3.14137 0.00000 0.00070 0.00044 0.00113 -3.14068 D4 0.00155 0.00000 0.00105 0.00011 0.00117 0.00272 D5 -0.00050 0.00000 -0.00213 -0.00027 -0.00241 -0.00290 D6 3.13908 0.00001 -0.00280 0.00018 -0.00263 3.13646 D7 -3.14073 0.00000 -0.00159 -0.00043 -0.00202 3.14043 D8 -0.00115 0.00001 -0.00225 0.00001 -0.00224 -0.00339 D9 -0.00287 0.00000 0.00141 0.00008 0.00150 -0.00136 D10 -3.11710 -0.00001 0.00422 -0.00023 0.00403 -3.11307 D11 3.13695 0.00000 0.00106 0.00041 0.00147 3.13842 D12 0.02271 -0.00001 0.00387 0.00010 0.00400 0.02671 D13 0.00391 0.00000 -0.00312 -0.00044 -0.00358 0.00033 D14 3.12589 -0.00001 -0.00409 -0.00218 -0.00627 3.11963 D15 3.11626 0.00000 -0.00613 -0.00013 -0.00632 3.10994 D16 -0.04495 -0.00001 -0.00710 -0.00188 -0.00900 -0.05395 D17 1.31433 0.00000 -0.03148 -0.01605 -0.04749 1.26684 D18 -2.83553 -0.00003 -0.03034 -0.01651 -0.04689 -2.88242 D19 -0.82007 -0.00002 -0.02832 -0.01642 -0.04479 -0.86486 D20 -1.79875 -0.00001 -0.02855 -0.01635 -0.04483 -1.84358 D21 0.33458 -0.00004 -0.02741 -0.01681 -0.04423 0.29035 D22 2.35004 -0.00003 -0.02539 -0.01672 -0.04213 2.30791 D23 -0.00333 0.00000 0.00226 0.00045 0.00272 -0.00061 D24 -3.14147 0.00000 0.00198 0.00025 0.00224 -3.13923 D25 -3.12648 0.00001 0.00324 0.00211 0.00537 -3.12111 D26 0.01857 0.00001 0.00297 0.00192 0.00489 0.02346 D27 -1.80514 0.00001 0.04292 0.02207 0.06501 -1.74013 D28 0.30079 0.00004 0.03926 0.02066 0.05981 0.36059 D29 2.44272 0.00001 0.04173 0.02055 0.06218 2.50490 D30 1.31715 0.00000 0.04193 0.02035 0.06232 1.37946 D31 -2.86011 0.00003 0.03828 0.01893 0.05712 -2.80300 D32 -0.71818 0.00000 0.04074 0.01883 0.05949 -0.65869 D33 0.00162 0.00000 0.00038 -0.00009 0.00028 0.00190 D34 -3.13796 -0.00001 0.00104 -0.00054 0.00050 -3.13746 D35 3.13976 0.00000 0.00066 0.00010 0.00077 3.14053 D36 0.00018 -0.00001 0.00132 -0.00034 0.00098 0.00116 D37 -0.93783 0.00007 0.02325 0.01470 0.03805 -0.89978 D38 1.21730 0.00009 0.02320 0.01539 0.03859 1.25589 D39 -3.05243 0.00008 0.02210 0.01462 0.03680 -3.01563 D40 1.27271 -0.00002 -0.03495 -0.01756 -0.05253 1.22018 D41 -0.70232 -0.00001 -0.03433 -0.01940 -0.05367 -0.75599 D42 -2.88285 -0.00001 -0.03772 -0.01927 -0.05711 -2.93996 D43 1.42530 0.00000 -0.03710 -0.02111 -0.05824 1.36706 D44 -0.88946 -0.00002 -0.03683 -0.01843 -0.05526 -0.94472 D45 -2.86449 -0.00001 -0.03621 -0.02027 -0.05640 -2.92089 D46 1.06180 -0.00001 0.00525 0.00297 0.00797 1.06978 D47 -0.88304 -0.00004 0.00365 0.00188 0.00548 -0.87756 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.137332 0.001800 NO RMS Displacement 0.034171 0.001200 NO Predicted change in Energy=-1.190197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730753 -0.175454 -0.203125 2 6 0 -4.789337 0.729936 -0.146648 3 6 0 -6.104829 0.287008 0.074723 4 6 0 -6.356160 -1.085775 0.239528 5 6 0 -5.279682 -1.992240 0.179471 6 6 0 -3.978704 -1.543196 -0.040843 7 1 0 -7.372796 1.706716 -0.949689 8 1 0 -2.716591 0.180105 -0.374278 9 1 0 -4.592490 1.793877 -0.277705 10 6 0 -7.183927 1.336565 0.081263 11 6 0 -7.714670 -1.638858 0.505034 12 1 0 -5.465135 -3.058003 0.303837 13 1 0 -3.157170 -2.256142 -0.088602 14 1 0 -7.825679 -1.847317 1.589407 15 16 0 -9.080770 -0.531988 0.024546 16 8 0 -9.108118 -0.475848 -1.437944 17 8 0 -8.425111 0.897725 0.631279 18 1 0 -7.850288 -2.610597 -0.012015 19 1 0 -6.926844 2.195442 0.738655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394102 0.000000 3 C 2.434606 1.405599 0.000000 4 C 2.813785 2.429171 1.405297 0.000000 5 C 2.417907 2.785146 2.426275 1.408578 0.000000 6 C 1.399476 2.415667 2.807741 2.437240 1.393816 7 H 4.167062 2.876324 2.161650 3.200905 4.397545 8 H 1.088227 2.156479 3.419530 3.902008 3.405166 9 H 2.150911 1.089906 2.163799 3.416205 3.875039 10 C 3.780409 2.480727 1.505346 2.564756 3.836240 11 C 4.302864 3.820138 2.546707 1.490619 2.481942 12 H 3.402084 3.874031 3.413327 2.165120 1.088903 13 H 2.161337 3.403528 3.896534 3.422129 2.155589 14 H 4.772496 4.344594 3.132242 2.135792 2.913936 15 S 5.366715 4.476400 3.086989 2.788619 4.074875 16 O 5.525493 4.666180 3.448167 3.280121 4.424070 17 O 4.887223 3.721852 2.463015 2.892802 4.295318 18 H 4.789260 4.532848 3.383824 2.149599 2.650858 19 H 4.089388 2.738687 2.181429 3.367668 4.534591 6 7 8 9 10 6 C 0.000000 7 H 4.786208 0.000000 8 H 2.161914 4.933749 0.000000 9 H 3.401307 2.861688 2.476406 0.000000 10 C 4.310613 1.111551 4.637026 2.655850 0.000000 11 C 3.776848 3.664145 5.390975 4.705779 3.051952 12 H 2.150098 5.283279 4.301124 4.963913 4.723982 13 H 1.088803 5.849548 2.492192 4.300995 5.399182 14 H 4.189203 4.391271 5.836889 5.215162 3.580984 15 S 5.201720 2.979615 6.416300 5.064154 2.663216 16 O 5.422362 2.830781 6.512547 5.185432 3.048826 17 O 5.116677 2.064290 5.840661 4.039594 1.426757 18 H 4.016135 4.443695 5.854408 5.484818 4.004101 19 H 4.824579 1.813348 4.798586 2.577489 1.111722 11 12 13 14 15 11 C 0.000000 12 H 2.667370 0.000000 13 H 4.637267 2.474608 0.000000 14 H 1.109794 2.947986 4.977733 0.000000 15 S 1.822706 4.419454 6.170457 2.398777 0.000000 16 O 2.658844 4.792979 6.356410 3.562363 1.463823 17 O 2.637218 4.951410 6.181934 2.968600 1.685851 18 H 1.109057 2.447221 4.707107 1.774191 2.415790 19 H 3.921365 5.470315 5.891638 4.227953 3.547989 16 17 18 19 16 O 0.000000 17 O 2.575827 0.000000 18 H 2.858770 3.612835 0.000000 19 H 4.078153 1.985045 4.951188 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070034 0.531132 -0.256224 2 6 0 1.925608 1.320509 -0.152811 3 6 0 0.668637 0.738753 0.086548 4 6 0 0.564153 -0.656127 0.221652 5 6 0 1.726394 -1.444638 0.114231 6 6 0 2.968329 -0.858327 -0.123589 7 1 0 -0.763905 2.042964 -0.872405 8 1 0 4.037617 0.993651 -0.440884 9 1 0 2.008549 2.401867 -0.260893 10 6 0 -0.512275 1.670519 0.144213 11 6 0 -0.723153 -1.352895 0.503256 12 1 0 1.654803 -2.526471 0.215324 13 1 0 3.857445 -1.481090 -0.208035 14 1 0 -0.785027 -1.596846 1.584136 15 16 0 -2.207501 -0.382544 0.082081 16 8 0 -2.276958 -0.295597 -1.377505 17 8 0 -1.687579 1.092891 0.710466 18 1 0 -0.770869 -2.321184 -0.035397 19 1 0 -0.328657 2.535900 0.817508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1690145 0.7324889 0.6114806 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 343.0157029065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002424 0.002127 -0.000512 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779942900454E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 6 -0.000140493 0.000266838 0.000021985 2 6 0.000346709 -0.000030926 -0.000041395 3 6 -0.000362255 -0.000168716 0.000035066 4 6 0.000024423 0.000350195 0.000014121 5 6 0.000281862 -0.000085296 -0.000025812 6 6 -0.000219791 -0.000180928 0.000018635 7 1 -0.000153787 0.000079779 -0.000163202 8 1 0.000018970 -0.000056327 -0.000027546 9 1 -0.000057558 -0.000033314 -0.000013071 10 6 0.000599599 0.000412350 0.000398238 11 6 -0.000075277 -0.000508262 -0.000019604 12 1 -0.000044123 0.000035737 -0.000009792 13 1 0.000042964 0.000051499 0.000030616 14 1 0.000078681 -0.000038860 -0.000029608 15 16 -0.000133453 -0.000629164 0.000312529 16 8 -0.000038876 -0.000043302 -0.000628351 17 8 -0.000151132 0.000778258 0.000230501 18 1 -0.000045470 0.000180412 0.000088286 19 1 0.000029009 -0.000379974 -0.000191595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778258 RMS 0.000248447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825492 RMS 0.000138440 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 13 14 15 16 17 18 DE= -1.42D-05 DEPred=-1.19D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D+00 7.2366D-01 Trust test= 1.19D+00 RLast= 2.41D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00432 0.01115 0.01317 0.01472 Eigenvalues --- 0.02013 0.02046 0.02079 0.02115 0.02140 Eigenvalues --- 0.02163 0.03878 0.05346 0.05514 0.06397 Eigenvalues --- 0.07014 0.09682 0.10249 0.11124 0.12009 Eigenvalues --- 0.13067 0.16000 0.16014 0.16030 0.16181 Eigenvalues --- 0.19055 0.21684 0.21997 0.22578 0.23236 Eigenvalues --- 0.24096 0.24599 0.28392 0.28913 0.32587 Eigenvalues --- 0.32990 0.34150 0.34862 0.34893 0.34967 Eigenvalues --- 0.35075 0.36959 0.40978 0.41872 0.44437 Eigenvalues --- 0.45071 0.46187 0.46746 0.52985 0.58643 Eigenvalues --- 1.08120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.62150294D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44851 -1.85559 0.83149 0.58288 -0.00729 Iteration 1 RMS(Cart)= 0.00812455 RMS(Int)= 0.00006561 Iteration 2 RMS(Cart)= 0.00005225 RMS(Int)= 0.00005119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 -0.00019 0.00002 -0.00027 -0.00027 2.63420 R2 2.64463 0.00009 0.00000 0.00004 0.00002 2.64464 R3 2.05645 0.00000 0.00003 -0.00003 0.00000 2.05646 R4 2.65620 0.00017 0.00021 0.00000 0.00022 2.65642 R5 2.05962 -0.00004 -0.00003 -0.00005 -0.00008 2.05954 R6 2.65563 -0.00003 -0.00016 0.00008 -0.00005 2.65558 R7 2.84469 -0.00007 0.00007 -0.00042 -0.00040 2.84429 R8 2.66183 0.00012 -0.00001 0.00004 0.00004 2.66186 R9 2.81686 0.00014 -0.00035 0.00047 0.00018 2.81704 R10 2.63393 -0.00017 0.00002 -0.00022 -0.00021 2.63372 R11 2.05773 -0.00003 -0.00002 -0.00003 -0.00005 2.05768 R12 2.05754 0.00000 0.00001 -0.00003 -0.00002 2.05752 R13 2.10053 0.00020 0.00028 0.00003 0.00031 2.10084 R14 2.69618 0.00027 0.00001 0.00033 0.00028 2.69646 R15 2.10085 -0.00040 -0.00047 -0.00003 -0.00050 2.10035 R16 2.09721 -0.00003 -0.00014 -0.00002 -0.00016 2.09705 R17 3.44442 0.00012 0.00003 0.00026 0.00034 3.44475 R18 2.09581 -0.00019 -0.00020 -0.00025 -0.00045 2.09536 R19 2.76622 0.00063 -0.00003 0.00017 0.00014 2.76637 R20 3.18580 0.00083 -0.00055 0.00099 0.00042 3.18621 A1 2.08919 0.00001 -0.00004 0.00011 0.00006 2.08925 A2 2.09651 0.00005 0.00011 0.00002 0.00013 2.09664 A3 2.09749 -0.00007 -0.00007 -0.00013 -0.00020 2.09729 A4 2.10875 0.00002 0.00010 -0.00002 0.00010 2.10885 A5 2.08513 0.00004 -0.00001 0.00009 0.00007 2.08521 A6 2.08930 -0.00006 -0.00009 -0.00008 -0.00017 2.08912 A7 2.08711 -0.00004 -0.00018 -0.00012 -0.00029 2.08682 A8 2.03966 -0.00015 -0.00067 -0.00054 -0.00128 2.03837 A9 2.15601 0.00020 0.00087 0.00065 0.00159 2.15759 A10 2.07941 -0.00001 0.00013 0.00012 0.00021 2.07961 A11 2.14879 0.00013 -0.00020 -0.00057 -0.00059 2.14820 A12 2.05479 -0.00012 0.00007 0.00047 0.00041 2.05519 A13 2.10917 0.00000 0.00002 -0.00012 -0.00007 2.10910 A14 2.08844 -0.00005 -0.00011 -0.00001 -0.00013 2.08831 A15 2.08558 0.00005 0.00009 0.00013 0.00020 2.08577 A16 2.09274 0.00002 -0.00004 0.00003 -0.00001 2.09273 A17 2.09576 -0.00007 -0.00008 -0.00010 -0.00018 2.09558 A18 2.09468 0.00005 0.00012 0.00008 0.00020 2.09488 A19 1.92831 0.00007 0.00046 -0.00015 0.00033 1.92864 A20 1.99416 -0.00007 0.00196 0.00057 0.00254 1.99670 A21 1.95568 -0.00006 -0.00088 -0.00075 -0.00164 1.95403 A22 1.88826 -0.00007 -0.00166 -0.00038 -0.00205 1.88621 A23 1.90760 0.00004 0.00026 0.00015 0.00041 1.90802 A24 1.78323 0.00010 -0.00028 0.00060 0.00033 1.78356 A25 1.91229 -0.00002 0.00006 0.00038 0.00038 1.91267 A26 1.99412 -0.00018 -0.00051 -0.00216 -0.00239 1.99172 A27 1.93211 0.00012 0.00061 0.00049 0.00102 1.93313 A28 1.87200 0.00014 0.00015 0.00104 0.00113 1.87313 A29 1.85325 -0.00003 -0.00010 0.00006 -0.00001 1.85324 A30 1.89392 -0.00002 -0.00020 0.00034 0.00004 1.89396 A31 1.87619 -0.00006 -0.00028 0.00028 -0.00001 1.87617 A32 1.69979 0.00009 0.00157 -0.00133 0.00048 1.70028 A33 1.91167 0.00006 0.00138 0.00010 0.00142 1.91309 A34 2.04929 -0.00017 0.00348 -0.00038 0.00309 2.05237 D1 0.00265 0.00000 -0.00001 0.00029 0.00028 0.00293 D2 -3.13713 0.00000 -0.00018 0.00075 0.00057 -3.13657 D3 -3.14068 0.00000 0.00007 -0.00035 -0.00029 -3.14097 D4 0.00272 0.00000 -0.00010 0.00010 0.00000 0.00272 D5 -0.00290 0.00002 0.00027 0.00011 0.00039 -0.00252 D6 3.13646 0.00002 0.00057 -0.00033 0.00025 3.13671 D7 3.14043 0.00002 0.00020 0.00076 0.00095 3.14138 D8 -0.00339 0.00002 0.00050 0.00032 0.00081 -0.00258 D9 -0.00136 -0.00002 -0.00042 -0.00020 -0.00061 -0.00197 D10 -3.11307 -0.00002 -0.00149 0.00030 -0.00119 -3.11427 D11 3.13842 -0.00002 -0.00025 -0.00066 -0.00090 3.13752 D12 0.02671 -0.00002 -0.00132 -0.00016 -0.00149 0.02522 D13 0.00033 0.00003 0.00057 -0.00029 0.00028 0.00061 D14 3.11963 0.00004 0.00046 0.00122 0.00166 3.12129 D15 3.10994 0.00002 0.00169 -0.00085 0.00085 3.11079 D16 -0.05395 0.00004 0.00158 0.00066 0.00224 -0.05171 D17 1.26684 0.00007 -0.00770 -0.00740 -0.01510 1.25174 D18 -2.88242 -0.00003 -0.00810 -0.00759 -0.01570 -2.89812 D19 -0.86486 0.00001 -0.00775 -0.00697 -0.01472 -0.87959 D20 -1.84358 0.00007 -0.00879 -0.00686 -0.01567 -1.85925 D21 0.29035 -0.00002 -0.00920 -0.00706 -0.01627 0.27408 D22 2.30791 0.00002 -0.00885 -0.00643 -0.01530 2.29261 D23 -0.00061 -0.00001 -0.00031 0.00070 0.00038 -0.00023 D24 -3.13923 0.00000 -0.00049 0.00116 0.00066 -3.13857 D25 -3.12111 -0.00003 -0.00020 -0.00072 -0.00092 -3.12203 D26 0.02346 -0.00002 -0.00038 -0.00026 -0.00064 0.02282 D27 -1.74013 -0.00002 0.00258 0.00729 0.00986 -1.73027 D28 0.36059 0.00003 0.00248 0.00745 0.00997 0.37057 D29 2.50490 -0.00004 0.00231 0.00669 0.00904 2.51394 D30 1.37946 0.00000 0.00248 0.00877 0.01122 1.39068 D31 -2.80300 0.00004 0.00238 0.00893 0.01133 -2.79166 D32 -0.65869 -0.00002 0.00220 0.00817 0.01041 -0.64828 D33 0.00190 -0.00002 -0.00011 -0.00061 -0.00072 0.00119 D34 -3.13746 -0.00001 -0.00041 -0.00017 -0.00058 -3.13804 D35 3.14053 -0.00002 0.00007 -0.00107 -0.00100 3.13953 D36 0.00116 -0.00002 -0.00023 -0.00063 -0.00086 0.00030 D37 -0.89978 0.00016 0.01212 0.00474 0.01683 -0.88294 D38 1.25589 0.00015 0.01283 0.00466 0.01746 1.27335 D39 -3.01563 0.00021 0.01234 0.00496 0.01728 -2.99835 D40 1.22018 0.00006 0.00219 -0.00866 -0.00646 1.21372 D41 -0.75599 -0.00002 0.00017 -0.00832 -0.00819 -0.76418 D42 -2.93996 0.00002 0.00206 -0.00881 -0.00670 -2.94666 D43 1.36706 -0.00006 0.00004 -0.00847 -0.00843 1.35863 D44 -0.94472 0.00005 0.00192 -0.00804 -0.00612 -0.95084 D45 -2.92089 -0.00003 -0.00010 -0.00770 -0.00785 -2.92874 D46 1.06978 -0.00002 -0.00739 0.00278 -0.00455 1.06523 D47 -0.87756 -0.00001 -0.00815 0.00301 -0.00514 -0.88270 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.031594 0.001800 NO RMS Displacement 0.008127 0.001200 NO Predicted change in Energy=-2.178175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732587 -0.175681 -0.207103 2 6 0 -4.790910 0.729656 -0.148447 3 6 0 -6.105988 0.286964 0.076567 4 6 0 -6.356743 -1.085814 0.242050 5 6 0 -5.280483 -1.992393 0.179382 6 6 0 -3.980089 -1.543383 -0.043726 7 1 0 -7.363821 1.720290 -0.941734 8 1 0 -2.718852 0.179608 -0.381326 9 1 0 -4.594516 1.793466 -0.280888 10 6 0 -7.183277 1.338049 0.086473 11 6 0 -7.715213 -1.638423 0.509269 12 1 0 -5.465939 -3.058135 0.303675 13 1 0 -3.158486 -2.256134 -0.092990 14 1 0 -7.829087 -1.837012 1.595109 15 16 0 -9.078919 -0.535124 0.013342 16 8 0 -9.095323 -0.485818 -1.449633 17 8 0 -8.431166 0.898196 0.620670 18 1 0 -7.849407 -2.614621 0.000834 19 1 0 -6.928249 2.188265 0.755374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393959 0.000000 3 C 2.434654 1.405716 0.000000 4 C 2.813588 2.429044 1.405270 0.000000 5 C 2.417808 2.785086 2.426416 1.408598 0.000000 6 C 1.399485 2.415596 2.807861 2.437113 1.393704 7 H 4.161760 2.868890 2.161829 3.207767 4.402409 8 H 1.088230 2.156435 3.419632 3.901814 3.404987 9 H 2.150792 1.089863 2.163763 3.416016 3.874935 10 C 3.779527 2.479667 1.505134 2.565633 3.836808 11 C 4.302802 3.819939 2.546361 1.490712 2.482343 12 H 3.402050 3.873944 3.413346 2.165036 1.088875 13 H 2.161226 3.403355 3.896647 3.422097 2.155601 14 H 4.773814 4.342613 3.128309 2.136086 2.919556 15 S 5.362933 4.473574 3.085149 2.786719 4.071770 16 O 5.513528 4.658157 3.444213 3.274385 4.413214 17 O 4.890303 3.724434 2.464976 2.895320 4.298493 18 H 4.789558 4.534411 3.385918 2.150228 2.649230 19 H 4.089847 2.740921 2.179871 3.362992 4.530430 6 7 8 9 10 6 C 0.000000 7 H 4.786190 0.000000 8 H 2.161803 4.925799 0.000000 9 H 3.401224 2.848003 2.476437 0.000000 10 C 4.310454 1.111717 4.635937 2.654061 0.000000 11 C 3.777033 3.675573 5.390920 4.705418 3.053047 12 H 2.150095 5.290212 4.301011 4.963781 4.724707 13 H 1.088794 5.849543 2.491838 4.300784 5.399009 14 H 4.193660 4.393910 5.838455 5.211735 3.574083 15 S 5.197875 2.990087 6.412259 5.061499 2.666005 16 O 5.409309 2.850082 6.499496 5.178645 3.056474 17 O 5.120040 2.063048 5.843877 4.041559 1.426907 18 H 4.015116 4.462698 5.854602 5.486794 4.009322 19 H 4.822385 1.813533 4.800605 2.583798 1.111456 11 12 13 14 15 11 C 0.000000 12 H 2.667786 0.000000 13 H 4.637676 2.474851 0.000000 14 H 1.109709 2.956926 4.983959 0.000000 15 S 1.822884 4.416277 6.166417 2.399787 0.000000 16 O 2.659040 4.781561 6.341965 3.563640 1.463898 17 O 2.638075 4.954353 6.185488 2.965366 1.686072 18 H 1.108818 2.443223 4.705534 1.773923 2.415815 19 H 3.914514 5.465079 5.889270 4.209456 3.548639 16 17 18 19 16 O 0.000000 17 O 2.577354 0.000000 18 H 2.861461 3.614212 0.000000 19 H 4.087662 1.985241 4.948290 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067661 0.529939 -0.260686 2 6 0 1.924083 1.319988 -0.154975 3 6 0 0.667540 0.739421 0.090139 4 6 0 0.563053 -0.655169 0.227920 5 6 0 1.724491 -1.444518 0.117745 6 6 0 2.965834 -0.859222 -0.124963 7 1 0 -0.756482 2.057532 -0.862882 8 1 0 4.034817 0.991448 -0.450060 9 1 0 2.007008 2.401006 -0.265995 10 6 0 -0.511088 1.673521 0.151136 11 6 0 -0.724286 -1.350433 0.513554 12 1 0 1.652429 -2.526153 0.220317 13 1 0 3.854542 -1.482336 -0.210997 14 1 0 -0.788971 -1.583389 1.596606 15 16 0 -2.206221 -0.382840 0.077045 16 8 0 -2.265600 -0.303505 -1.383494 17 8 0 -1.693074 1.095935 0.703737 18 1 0 -0.770985 -2.323907 -0.015261 19 1 0 -0.327162 2.530646 0.834395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1634705 0.7334586 0.6122911 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 343.0201901293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000923 0.000445 -0.000052 Ang= 0.12 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) = -0.780016784725E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 6 -0.000072305 0.000261205 -0.000007603 2 6 0.000319755 -0.000010844 -0.000040288 3 6 -0.000292906 -0.000308305 0.000044612 4 6 -0.000097252 0.000306632 -0.000054552 5 6 0.000218161 -0.000081749 -0.000011632 6 6 -0.000166967 -0.000210313 0.000021984 7 1 -0.000096121 0.000042128 -0.000095512 8 1 0.000025650 -0.000039346 -0.000010763 9 1 -0.000036560 -0.000003098 -0.000005958 10 6 0.000282143 0.000275804 0.000224647 11 6 0.000023157 -0.000239849 0.000002725 12 1 -0.000037286 0.000018197 0.000008405 13 1 0.000039446 0.000031766 0.000022277 14 1 0.000051002 -0.000008420 -0.000028814 15 16 -0.000058254 -0.000413773 0.000167351 16 8 -0.000013624 -0.000040043 -0.000420860 17 8 -0.000038798 0.000511707 0.000229645 18 1 -0.000025567 0.000123902 0.000059038 19 1 -0.000023674 -0.000215602 -0.000104703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511707 RMS 0.000170927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524195 RMS 0.000091057 Search for a local minimum. Step number 19 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 13 14 15 16 17 18 19 DE= -7.39D-06 DEPred=-2.18D-06 R= 3.39D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-02 DXNew= 5.0454D+00 1.7479D-01 Trust test= 3.39D+00 RLast= 5.83D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00380 0.01145 0.01326 0.01476 Eigenvalues --- 0.02012 0.02035 0.02079 0.02105 0.02140 Eigenvalues --- 0.02165 0.03863 0.05405 0.05468 0.06391 Eigenvalues --- 0.06992 0.09683 0.10155 0.10810 0.11365 Eigenvalues --- 0.13119 0.15725 0.16000 0.16016 0.16030 Eigenvalues --- 0.19281 0.20721 0.21994 0.22500 0.22806 Eigenvalues --- 0.24036 0.24567 0.27344 0.29312 0.32207 Eigenvalues --- 0.32711 0.33026 0.34850 0.34880 0.34967 Eigenvalues --- 0.35064 0.36891 0.38297 0.41973 0.43217 Eigenvalues --- 0.45459 0.45907 0.46648 0.47389 0.53140 Eigenvalues --- 1.01005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.68589803D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.62879 -0.99642 -2.57677 2.39105 -0.44665 Iteration 1 RMS(Cart)= 0.02627015 RMS(Int)= 0.00040775 Iteration 2 RMS(Cart)= 0.00050064 RMS(Int)= 0.00011132 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63420 -0.00011 -0.00003 -0.00012 -0.00012 2.63408 R2 2.64464 0.00014 -0.00023 0.00048 0.00031 2.64495 R3 2.05646 0.00001 0.00002 0.00005 0.00007 2.05652 R4 2.65642 0.00022 0.00040 0.00011 0.00048 2.65690 R5 2.05954 -0.00001 -0.00008 0.00002 -0.00007 2.05948 R6 2.65558 -0.00013 0.00052 -0.00076 -0.00034 2.65524 R7 2.84429 0.00006 0.00063 -0.00052 0.00009 2.84438 R8 2.66186 0.00013 -0.00057 0.00048 -0.00012 2.66175 R9 2.81704 -0.00003 -0.00045 0.00014 -0.00034 2.81670 R10 2.63372 -0.00011 0.00002 -0.00009 -0.00004 2.63368 R11 2.05768 -0.00001 -0.00010 0.00005 -0.00005 2.05762 R12 2.05752 0.00001 -0.00005 0.00007 0.00002 2.05754 R13 2.10084 0.00012 0.00042 0.00003 0.00045 2.10129 R14 2.69646 0.00011 0.00014 0.00027 0.00041 2.69688 R15 2.10035 -0.00023 -0.00026 -0.00041 -0.00067 2.09968 R16 2.09705 -0.00003 -0.00042 0.00012 -0.00030 2.09675 R17 3.44475 0.00003 0.00008 -0.00003 0.00004 3.44479 R18 2.09536 -0.00013 -0.00092 -0.00040 -0.00132 2.09404 R19 2.76637 0.00042 -0.00019 0.00014 -0.00004 2.76632 R20 3.18621 0.00052 0.00084 0.00077 0.00168 3.18790 A1 2.08925 -0.00001 0.00018 -0.00001 0.00018 2.08943 A2 2.09664 0.00005 -0.00005 0.00021 0.00015 2.09679 A3 2.09729 -0.00004 -0.00012 -0.00019 -0.00032 2.09697 A4 2.10885 0.00001 0.00009 0.00002 0.00003 2.10889 A5 2.08521 0.00003 -0.00019 0.00027 0.00012 2.08533 A6 2.08912 -0.00004 0.00010 -0.00029 -0.00015 2.08897 A7 2.08682 -0.00003 -0.00072 0.00007 -0.00059 2.08623 A8 2.03837 -0.00008 -0.00190 -0.00019 -0.00180 2.03657 A9 2.15759 0.00011 0.00264 0.00012 0.00241 2.16000 A10 2.07961 0.00002 0.00064 0.00015 0.00085 2.08046 A11 2.14820 0.00009 -0.00269 -0.00051 -0.00355 2.14465 A12 2.05519 -0.00011 0.00205 0.00034 0.00269 2.05788 A13 2.10910 0.00001 -0.00022 -0.00010 -0.00039 2.10871 A14 2.08831 -0.00005 0.00003 -0.00013 -0.00007 2.08824 A15 2.08577 0.00004 0.00019 0.00023 0.00046 2.08623 A16 2.09273 0.00000 0.00003 -0.00013 -0.00008 2.09265 A17 2.09558 -0.00005 -0.00007 -0.00014 -0.00022 2.09535 A18 2.09488 0.00005 0.00004 0.00027 0.00031 2.09519 A19 1.92864 0.00004 0.00015 -0.00039 -0.00016 1.92848 A20 1.99670 -0.00004 0.00527 0.00052 0.00542 2.00212 A21 1.95403 0.00000 -0.00246 0.00001 -0.00235 1.95168 A22 1.88621 -0.00004 -0.00396 -0.00027 -0.00414 1.88207 A23 1.90802 0.00002 0.00062 0.00029 0.00089 1.90890 A24 1.78356 0.00002 0.00020 -0.00014 0.00022 1.78378 A25 1.91267 -0.00001 0.00075 -0.00006 0.00078 1.91345 A26 1.99172 -0.00008 -0.00735 -0.00083 -0.00856 1.98316 A27 1.93313 0.00005 0.00315 0.00072 0.00398 1.93711 A28 1.87313 0.00008 0.00258 -0.00029 0.00233 1.87546 A29 1.85324 -0.00001 0.00011 0.00014 0.00020 1.85344 A30 1.89396 -0.00002 0.00124 0.00036 0.00178 1.89575 A31 1.87617 -0.00004 0.00175 -0.00011 0.00162 1.87779 A32 1.70028 0.00004 -0.00252 -0.00171 -0.00462 1.69566 A33 1.91309 0.00006 0.00280 0.00073 0.00362 1.91671 A34 2.05237 -0.00015 0.00443 -0.00009 0.00403 2.05640 D1 0.00293 0.00000 0.00054 0.00018 0.00072 0.00365 D2 -3.13657 -0.00001 0.00077 0.00002 0.00082 -3.13574 D3 -3.14097 0.00001 0.00001 0.00029 0.00030 -3.14068 D4 0.00272 0.00000 0.00025 0.00014 0.00040 0.00312 D5 -0.00252 0.00001 0.00032 -0.00006 0.00024 -0.00227 D6 3.13671 0.00002 0.00027 0.00037 0.00064 3.13734 D7 3.14138 0.00001 0.00085 -0.00017 0.00067 -3.14113 D8 -0.00258 0.00001 0.00080 0.00026 0.00107 -0.00151 D9 -0.00197 -0.00002 -0.00066 -0.00028 -0.00092 -0.00290 D10 -3.11427 -0.00003 -0.00152 -0.00039 -0.00185 -3.11612 D11 3.13752 -0.00001 -0.00090 -0.00013 -0.00102 3.13649 D12 0.02522 -0.00002 -0.00176 -0.00023 -0.00195 0.02327 D13 0.00061 0.00003 -0.00007 0.00026 0.00016 0.00077 D14 3.12129 0.00002 -0.00005 -0.00046 -0.00054 3.12075 D15 3.11079 0.00003 0.00077 0.00037 0.00108 3.11187 D16 -0.05171 0.00003 0.00078 -0.00035 0.00038 -0.05133 D17 1.25174 0.00005 -0.03612 -0.00376 -0.03987 1.21187 D18 -2.89812 0.00001 -0.03739 -0.00404 -0.04151 -2.93963 D19 -0.87959 0.00000 -0.03533 -0.00386 -0.03927 -0.91886 D20 -1.85925 0.00005 -0.03695 -0.00388 -0.04079 -1.90004 D21 0.27408 0.00000 -0.03822 -0.00415 -0.04243 0.23166 D22 2.29261 -0.00001 -0.03616 -0.00398 -0.04018 2.25243 D23 -0.00023 -0.00001 0.00092 -0.00014 0.00080 0.00057 D24 -3.13857 -0.00001 0.00123 -0.00076 0.00047 -3.13809 D25 -3.12203 -0.00001 0.00095 0.00055 0.00154 -3.12049 D26 0.02282 -0.00001 0.00126 -0.00007 0.00121 0.02403 D27 -1.73027 -0.00001 0.03617 0.00674 0.04292 -1.68735 D28 0.37057 0.00003 0.03507 0.00577 0.04073 0.41130 D29 2.51394 -0.00002 0.03372 0.00619 0.03984 2.55378 D30 1.39068 -0.00001 0.03618 0.00603 0.04222 1.43290 D31 -2.79166 0.00003 0.03508 0.00506 0.04003 -2.75164 D32 -0.64828 -0.00002 0.03373 0.00548 0.03913 -0.60915 D33 0.00119 -0.00001 -0.00105 0.00004 -0.00101 0.00018 D34 -3.13804 -0.00001 -0.00100 -0.00039 -0.00140 -3.13944 D35 3.13953 -0.00001 -0.00136 0.00066 -0.00068 3.13884 D36 0.00030 -0.00001 -0.00131 0.00022 -0.00108 -0.00077 D37 -0.88294 0.00009 0.03586 0.00269 0.03861 -0.84433 D38 1.27335 0.00009 0.03670 0.00234 0.03899 1.31234 D39 -2.99835 0.00010 0.03594 0.00250 0.03847 -2.95989 D40 1.21372 0.00002 -0.02961 -0.00572 -0.03532 1.17840 D41 -0.76418 -0.00005 -0.03212 -0.00580 -0.03785 -0.80202 D42 -2.94666 0.00002 -0.03151 -0.00654 -0.03814 -2.98481 D43 1.35863 -0.00006 -0.03403 -0.00661 -0.04067 1.31796 D44 -0.95084 0.00003 -0.02947 -0.00635 -0.03583 -0.98668 D45 -2.92874 -0.00004 -0.03198 -0.00642 -0.03835 -2.96710 D46 1.06523 0.00000 -0.00132 0.00174 0.00020 1.06543 D47 -0.88270 0.00001 -0.00293 0.00240 -0.00057 -0.88328 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.100435 0.001800 NO RMS Displacement 0.026296 0.001200 NO Predicted change in Energy=-5.750022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.738158 -0.176696 -0.219141 2 6 0 -4.795755 0.728818 -0.152193 3 6 0 -6.109538 0.286250 0.082035 4 6 0 -6.358806 -1.086666 0.247106 5 6 0 -5.283693 -1.993822 0.175183 6 6 0 -3.984731 -1.544743 -0.055843 7 1 0 -7.342848 1.754009 -0.917264 8 1 0 -2.725490 0.178357 -0.400151 9 1 0 -4.600204 1.792656 -0.285356 10 6 0 -7.184270 1.339869 0.102433 11 6 0 -7.716868 -1.634909 0.524197 12 1 0 -5.469082 -3.059628 0.298785 13 1 0 -3.163308 -2.257283 -0.111037 14 1 0 -7.839538 -1.792998 1.615555 15 16 0 -9.070813 -0.545422 -0.026111 16 8 0 -9.042175 -0.508697 -1.489244 17 8 0 -8.447549 0.894108 0.594481 18 1 0 -7.847865 -2.628477 0.051347 19 1 0 -6.938363 2.167227 0.802114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393897 0.000000 3 C 2.434845 1.405971 0.000000 4 C 2.813046 2.428693 1.405091 0.000000 5 C 2.417874 2.785324 2.426814 1.408536 0.000000 6 C 1.399649 2.415808 2.808266 2.436770 1.393681 7 H 4.148347 2.850268 2.161936 3.223900 4.413592 8 H 1.088266 2.156499 3.419931 3.901309 3.404962 9 H 2.150780 1.089828 2.163868 3.415654 3.875135 10 C 3.778765 2.478552 1.505183 2.567176 3.838096 11 C 4.302217 3.818064 2.543594 1.490531 2.484144 12 H 3.402300 3.874155 3.413512 2.164916 1.088848 13 H 2.161245 3.403436 3.897064 3.421961 2.155775 14 H 4.774920 4.330023 3.109318 2.136381 2.940637 15 S 5.348872 4.462701 3.077746 2.778952 4.059638 16 O 5.464063 4.620739 3.420704 3.247988 4.370595 17 O 4.897649 3.731011 2.469491 2.899480 4.304177 18 H 4.793128 4.541831 3.393870 2.152393 2.644447 19 H 4.096126 2.751452 2.177966 3.351378 4.521648 6 7 8 9 10 6 C 0.000000 7 H 4.785474 0.000000 8 H 2.161783 4.906126 0.000000 9 H 3.401429 2.814764 2.476629 0.000000 10 C 4.310811 1.111954 4.634913 2.651941 0.000000 11 C 3.778019 3.701685 5.390381 4.702891 3.051369 12 H 2.150334 5.306682 4.301204 4.963953 4.726098 13 H 1.088804 5.848847 2.491508 4.300821 5.399371 14 H 4.208888 4.386700 5.839760 5.192655 3.540307 15 S 5.183412 3.011213 6.397412 5.051748 2.670186 16 O 5.357777 2.886990 6.446601 5.145549 3.066340 17 O 5.127150 2.060380 5.851799 4.047662 1.427126 18 H 4.013698 4.516573 5.858403 5.496097 4.023772 19 H 4.820659 1.814006 4.811377 2.605741 1.111100 11 12 13 14 15 11 C 0.000000 12 H 2.670801 0.000000 13 H 4.639589 2.475542 0.000000 14 H 1.109551 2.992874 5.006377 0.000000 15 S 1.822906 4.404458 6.151121 2.401573 0.000000 16 O 2.660589 4.740389 6.286341 3.568689 1.463874 17 O 2.633394 4.958905 6.192917 2.938165 1.686962 18 H 1.108117 2.430169 4.702044 1.773371 2.416758 19 H 3.890957 5.452718 5.887374 4.142123 3.548487 16 17 18 19 16 O 0.000000 17 O 2.581347 0.000000 18 H 2.879802 3.614308 0.000000 19 H 4.103281 1.985342 4.938584 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058671 0.528103 -0.272799 2 6 0 1.917025 1.319749 -0.159259 3 6 0 0.662278 0.741565 0.101638 4 6 0 0.558512 -0.652222 0.246107 5 6 0 1.717598 -1.443630 0.127087 6 6 0 2.957040 -0.860537 -0.130079 7 1 0 -0.742046 2.092642 -0.834542 8 1 0 4.024408 0.987621 -0.474090 9 1 0 1.999666 2.400093 -0.276520 10 6 0 -0.512785 1.679565 0.172060 11 6 0 -0.728302 -1.340760 0.548944 12 1 0 1.644986 -2.524733 0.234477 13 1 0 3.844587 -1.484533 -0.221644 14 1 0 -0.802626 -1.529063 1.639871 15 16 0 -2.201191 -0.385863 0.057258 16 8 0 -2.218827 -0.321545 -1.405096 17 8 0 -1.709518 1.098975 0.689200 18 1 0 -0.771434 -2.334326 0.060180 19 1 0 -0.331945 2.515677 0.881114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1473816 0.7374875 0.6161219 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 343.1505770777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002273 0.001751 -0.000482 Ang= 0.33 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) = -0.780076572286E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 6 -0.000093424 0.000197314 -0.000002622 2 6 0.000275264 -0.000054923 -0.000034772 3 6 -0.000113803 -0.000155061 0.000000117 4 6 -0.000103514 0.000091584 0.000055011 5 6 0.000203253 -0.000033708 -0.000017195 6 6 -0.000171848 -0.000144941 0.000038749 7 1 -0.000012504 0.000002270 0.000004444 8 1 0.000003467 -0.000027099 -0.000000316 9 1 -0.000017325 0.000008783 -0.000003760 10 6 0.000007743 0.000066462 0.000010351 11 6 0.000090190 -0.000049330 -0.000059232 12 1 -0.000026989 0.000014945 0.000004915 13 1 0.000009986 0.000024222 -0.000008044 14 1 -0.000007234 0.000008542 0.000003218 15 16 -0.000049446 -0.000102406 0.000044346 16 8 -0.000024110 0.000002718 -0.000094850 17 8 0.000022400 0.000144476 0.000049807 18 1 0.000031119 0.000015774 0.000006498 19 1 -0.000023225 -0.000009624 0.000003336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275264 RMS 0.000078769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152671 RMS 0.000037848 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -5.98D-06 DEPred=-5.75D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D+00 5.4693D-01 Trust test= 1.04D+00 RLast= 1.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00362 0.01137 0.01332 0.01477 Eigenvalues --- 0.02012 0.02032 0.02078 0.02106 0.02140 Eigenvalues --- 0.02166 0.03906 0.05375 0.05478 0.06406 Eigenvalues --- 0.06980 0.09662 0.10039 0.10626 0.11332 Eigenvalues --- 0.13146 0.15508 0.16000 0.16016 0.16031 Eigenvalues --- 0.19361 0.20362 0.21994 0.22438 0.22787 Eigenvalues --- 0.24015 0.24560 0.26972 0.29259 0.31596 Eigenvalues --- 0.32646 0.33015 0.34845 0.34881 0.34967 Eigenvalues --- 0.35061 0.36834 0.37331 0.41963 0.42770 Eigenvalues --- 0.45377 0.45892 0.46661 0.47553 0.53175 Eigenvalues --- 1.00308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.70134576D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83799 0.31343 -0.16631 -0.53667 0.55155 Iteration 1 RMS(Cart)= 0.00704475 RMS(Int)= 0.00007301 Iteration 2 RMS(Cart)= 0.00003566 RMS(Int)= 0.00006713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63408 -0.00014 -0.00023 -0.00022 -0.00047 2.63362 R2 2.64495 0.00009 0.00016 0.00020 0.00032 2.64528 R3 2.05652 -0.00001 0.00000 -0.00001 -0.00001 2.05651 R4 2.65690 0.00015 0.00026 0.00023 0.00051 2.65741 R5 2.05948 0.00001 -0.00002 0.00003 0.00001 2.05949 R6 2.65524 -0.00005 -0.00020 -0.00015 -0.00029 2.65494 R7 2.84438 0.00009 0.00006 0.00006 0.00012 2.84450 R8 2.66175 0.00006 0.00027 0.00018 0.00047 2.66222 R9 2.81670 -0.00009 0.00004 -0.00013 -0.00005 2.81664 R10 2.63368 -0.00014 -0.00025 -0.00023 -0.00049 2.63319 R11 2.05762 -0.00001 -0.00002 0.00000 -0.00002 2.05760 R12 2.05754 -0.00001 0.00000 -0.00001 -0.00001 2.05753 R13 2.10129 0.00000 0.00016 -0.00013 0.00003 2.10132 R14 2.69688 0.00001 0.00020 -0.00008 0.00010 2.69697 R15 2.09968 -0.00001 -0.00037 0.00016 -0.00020 2.09947 R16 2.09675 0.00000 -0.00001 0.00000 -0.00001 2.09673 R17 3.44479 0.00004 0.00004 0.00008 0.00013 3.44493 R18 2.09404 -0.00002 0.00015 0.00006 0.00020 2.09424 R19 2.76632 0.00009 0.00038 0.00001 0.00038 2.76670 R20 3.18790 0.00014 0.00017 0.00012 0.00025 3.18815 A1 2.08943 0.00001 -0.00005 0.00003 -0.00002 2.08940 A2 2.09679 0.00002 0.00020 0.00010 0.00030 2.09709 A3 2.09697 -0.00003 -0.00015 -0.00013 -0.00027 2.09669 A4 2.10889 -0.00001 0.00003 -0.00004 0.00003 2.10892 A5 2.08533 0.00003 0.00013 0.00012 0.00023 2.08555 A6 2.08897 -0.00001 -0.00016 -0.00007 -0.00026 2.08871 A7 2.08623 -0.00003 0.00004 -0.00001 0.00001 2.08624 A8 2.03657 0.00002 0.00018 0.00002 0.00003 2.03661 A9 2.16000 0.00001 -0.00021 -0.00002 -0.00002 2.15998 A10 2.08046 0.00001 -0.00012 0.00003 -0.00014 2.08033 A11 2.14465 0.00004 0.00115 0.00000 0.00138 2.14603 A12 2.05788 -0.00005 -0.00101 -0.00002 -0.00123 2.05665 A13 2.10871 -0.00001 0.00008 -0.00004 0.00008 2.10880 A14 2.08824 -0.00003 -0.00018 -0.00011 -0.00031 2.08793 A15 2.08623 0.00003 0.00011 0.00015 0.00023 2.08646 A16 2.09265 0.00002 0.00002 0.00003 0.00004 2.09269 A17 2.09535 -0.00004 -0.00018 -0.00012 -0.00030 2.09505 A18 2.09519 0.00002 0.00016 0.00010 0.00026 2.09544 A19 1.92848 0.00001 0.00046 0.00000 0.00043 1.92891 A20 2.00212 -0.00002 -0.00135 0.00010 -0.00106 2.00107 A21 1.95168 0.00002 0.00029 0.00006 0.00029 1.95198 A22 1.88207 0.00000 0.00044 0.00008 0.00046 1.88252 A23 1.90890 0.00000 0.00000 0.00003 0.00004 1.90895 A24 1.78378 -0.00002 0.00016 -0.00028 -0.00017 1.78361 A25 1.91345 0.00000 -0.00016 0.00008 -0.00013 1.91332 A26 1.98316 0.00001 0.00192 0.00001 0.00221 1.98537 A27 1.93711 -0.00002 -0.00096 -0.00013 -0.00118 1.93594 A28 1.87546 -0.00001 -0.00004 -0.00024 -0.00033 1.87514 A29 1.85344 0.00001 -0.00002 0.00002 0.00003 1.85348 A30 1.89575 0.00002 -0.00085 0.00025 -0.00072 1.89503 A31 1.87779 0.00002 -0.00098 0.00015 -0.00083 1.87696 A32 1.69566 -0.00001 0.00228 -0.00019 0.00234 1.69799 A33 1.91671 0.00000 -0.00070 -0.00001 -0.00078 1.91593 A34 2.05640 -0.00003 -0.00088 0.00010 -0.00065 2.05575 D1 0.00365 0.00000 -0.00036 0.00003 -0.00033 0.00332 D2 -3.13574 0.00000 -0.00040 0.00013 -0.00028 -3.13602 D3 -3.14068 0.00000 -0.00022 -0.00007 -0.00029 -3.14096 D4 0.00312 0.00000 -0.00026 0.00003 -0.00023 0.00288 D5 -0.00227 0.00000 0.00047 -0.00002 0.00045 -0.00182 D6 3.13734 0.00000 0.00050 -0.00017 0.00033 3.13768 D7 -3.14113 0.00000 0.00033 0.00008 0.00041 -3.14072 D8 -0.00151 0.00000 0.00036 -0.00008 0.00029 -0.00123 D9 -0.00290 0.00000 -0.00024 -0.00004 -0.00028 -0.00318 D10 -3.11612 -0.00001 -0.00080 -0.00007 -0.00090 -3.11701 D11 3.13649 0.00000 -0.00019 -0.00014 -0.00033 3.13616 D12 0.02327 -0.00001 -0.00076 -0.00018 -0.00095 0.02232 D13 0.00077 0.00001 0.00070 0.00005 0.00076 0.00153 D14 3.12075 0.00002 0.00112 0.00064 0.00177 3.12252 D15 3.11187 0.00001 0.00131 0.00008 0.00142 3.11329 D16 -0.05133 0.00002 0.00174 0.00068 0.00243 -0.04890 D17 1.21187 0.00001 0.01013 -0.00116 0.00896 1.22082 D18 -2.93963 0.00001 0.01009 -0.00099 0.00912 -2.93051 D19 -0.91886 -0.00001 0.00960 -0.00123 0.00840 -0.91046 D20 -1.90004 0.00001 0.00954 -0.00119 0.00831 -1.89173 D21 0.23166 0.00000 0.00949 -0.00102 0.00847 0.24013 D22 2.25243 -0.00002 0.00901 -0.00127 0.00775 2.26018 D23 0.00057 -0.00001 -0.00059 -0.00004 -0.00064 -0.00007 D24 -3.13809 0.00000 -0.00046 0.00010 -0.00036 -3.13846 D25 -3.12049 -0.00002 -0.00102 -0.00061 -0.00163 -3.12212 D26 0.02403 -0.00001 -0.00088 -0.00047 -0.00135 0.02268 D27 -1.68735 0.00000 -0.01403 0.00033 -0.01371 -1.70106 D28 0.41130 -0.00001 -0.01289 0.00009 -0.01275 0.39855 D29 2.55378 0.00001 -0.01335 0.00033 -0.01297 2.54081 D30 1.43290 0.00001 -0.01361 0.00092 -0.01271 1.42019 D31 -2.75164 0.00000 -0.01247 0.00068 -0.01174 -2.76338 D32 -0.60915 0.00002 -0.01292 0.00092 -0.01196 -0.62112 D33 0.00018 0.00000 0.00000 0.00003 0.00004 0.00021 D34 -3.13944 0.00001 -0.00003 0.00018 0.00016 -3.13928 D35 3.13884 0.00000 -0.00013 -0.00011 -0.00024 3.13860 D36 -0.00077 0.00000 -0.00016 0.00004 -0.00012 -0.00090 D37 -0.84433 0.00001 -0.00775 0.00058 -0.00722 -0.85156 D38 1.31234 0.00001 -0.00775 0.00071 -0.00705 1.30529 D39 -2.95989 0.00000 -0.00751 0.00064 -0.00691 -2.96680 D40 1.17840 0.00001 0.01178 -0.00039 0.01139 1.18979 D41 -0.80202 0.00001 0.01191 -0.00034 0.01153 -0.79050 D42 -2.98481 0.00001 0.01279 -0.00045 0.01240 -2.97241 D43 1.31796 0.00000 0.01293 -0.00040 0.01253 1.33050 D44 -0.98668 0.00002 0.01233 -0.00042 0.01191 -0.97476 D45 -2.96710 0.00001 0.01246 -0.00037 0.01205 -2.95505 D46 1.06543 -0.00001 -0.00225 -0.00001 -0.00214 1.06329 D47 -0.88328 -0.00003 -0.00196 -0.00008 -0.00203 -0.88531 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.029455 0.001800 NO RMS Displacement 0.007045 0.001200 NO Predicted change in Energy=-4.378810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.736896 -0.176415 -0.216669 2 6 0 -4.794511 0.728893 -0.152444 3 6 0 -6.108873 0.286401 0.080278 4 6 0 -6.358315 -1.086221 0.246200 5 6 0 -5.282623 -1.993335 0.177569 6 6 0 -3.983579 -1.544423 -0.051750 7 1 0 -7.347676 1.747673 -0.922543 8 1 0 -2.723921 0.178210 -0.396753 9 1 0 -4.599118 1.792650 -0.286555 10 6 0 -7.183640 1.340106 0.098954 11 6 0 -7.716324 -1.636349 0.519637 12 1 0 -5.468296 -3.058958 0.302226 13 1 0 -3.161757 -2.256674 -0.104568 14 1 0 -7.836868 -1.806816 1.609360 15 16 0 -9.073056 -0.542700 -0.015579 16 8 0 -9.057151 -0.503618 -1.479047 17 8 0 -8.443822 0.896240 0.600707 18 1 0 -7.847722 -2.624660 0.035760 19 1 0 -6.934904 2.171951 0.792113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393649 0.000000 3 C 2.434882 1.406238 0.000000 4 C 2.813153 2.428794 1.404935 0.000000 5 C 2.417828 2.785263 2.426798 1.408786 0.000000 6 C 1.399819 2.415723 2.808242 2.436820 1.393422 7 H 4.151879 2.854753 2.162313 3.221141 4.412463 8 H 1.088260 2.156452 3.420112 3.901409 3.404763 9 H 2.150704 1.089835 2.163957 3.415625 3.875083 10 C 3.778822 2.478855 1.505247 2.567082 3.838212 11 C 4.302255 3.818777 2.544387 1.490503 2.483415 12 H 3.402359 3.874084 3.413360 2.164939 1.088837 13 H 2.161210 3.403203 3.897037 3.422131 2.155695 14 H 4.775181 4.334710 3.115384 2.136254 2.934106 15 S 5.352495 4.465605 3.079445 2.780965 4.063131 16 O 5.477752 4.631313 3.427531 3.255706 4.383001 17 O 4.896309 3.729975 2.468752 2.899167 4.303704 18 H 4.791295 4.539145 3.391143 2.151607 2.645451 19 H 4.093863 2.748797 2.178149 3.353529 4.522974 6 7 8 9 10 6 C 0.000000 7 H 4.786786 0.000000 8 H 2.161765 4.911088 0.000000 9 H 3.401481 2.821537 2.476878 0.000000 10 C 4.310871 1.111968 4.635173 2.652012 0.000000 11 C 3.777343 3.696943 5.390407 4.703716 3.052869 12 H 2.150232 5.304321 4.301095 4.963892 4.726043 13 H 1.088799 5.850282 2.491131 4.300715 5.399425 14 H 4.204280 4.391381 5.840124 5.199391 3.551218 15 S 5.187247 3.007545 6.401291 5.054048 2.669825 16 O 5.372298 2.881026 6.461119 5.154507 3.065852 17 O 5.126042 2.060768 5.850450 4.046299 1.427176 18 H 4.013249 4.503963 5.856320 5.492717 4.020493 19 H 4.820151 1.813956 4.808408 2.600632 1.110993 11 12 13 14 15 11 C 0.000000 12 H 2.669216 0.000000 13 H 4.638806 2.475735 0.000000 14 H 1.109543 2.981038 4.999658 0.000000 15 S 1.822977 4.407590 6.155411 2.401370 0.000000 16 O 2.660006 4.752113 6.302228 3.567306 1.464076 17 O 2.636253 4.958471 6.191809 2.948268 1.687095 18 H 1.108224 2.433369 4.702486 1.773472 2.416328 19 H 3.897179 5.454661 5.886713 4.160771 3.548716 16 17 18 19 16 O 0.000000 17 O 2.580920 0.000000 18 H 2.873357 3.615417 0.000000 19 H 4.101313 1.985172 4.940929 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060938 0.528656 -0.270374 2 6 0 1.918954 1.319714 -0.159213 3 6 0 0.663524 0.740898 0.098421 4 6 0 0.559797 -0.652868 0.241602 5 6 0 1.719817 -1.443791 0.125525 6 6 0 2.959457 -0.860219 -0.128170 7 1 0 -0.745332 2.086093 -0.840284 8 1 0 4.027091 0.988286 -0.469368 9 1 0 2.001253 2.400171 -0.275750 10 6 0 -0.511900 1.678635 0.167665 11 6 0 -0.726936 -1.343954 0.538784 12 1 0 1.647106 -2.524935 0.232319 13 1 0 3.847650 -1.483590 -0.217645 14 1 0 -0.798685 -1.545961 1.627421 15 16 0 -2.202458 -0.385090 0.062692 16 8 0 -2.231954 -0.317552 -1.399529 17 8 0 -1.705713 1.099022 0.692728 18 1 0 -0.770729 -2.331410 0.037612 19 1 0 -0.329596 2.518606 0.871596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1508775 0.7363476 0.6149876 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 343.0960595125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000569 -0.000490 0.000116 Ang= -0.09 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) = -0.780080026814E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 6 -0.000031356 0.000109367 -0.000008901 2 6 0.000082544 -0.000020079 -0.000013479 3 6 -0.000057161 -0.000096280 0.000021956 4 6 -0.000047123 0.000116371 -0.000034242 5 6 0.000095247 -0.000019703 -0.000013630 6 6 -0.000064750 -0.000091995 0.000020728 7 1 0.000016151 -0.000008907 0.000013377 8 1 0.000006355 -0.000011039 0.000002980 9 1 -0.000013520 0.000006035 0.000001511 10 6 -0.000029643 -0.000036171 -0.000031530 11 6 0.000019842 0.000048487 0.000008754 12 1 -0.000011932 0.000000567 0.000009841 13 1 0.000009467 0.000007918 -0.000003898 14 1 -0.000010107 0.000005960 0.000009652 15 16 -0.000007878 -0.000029487 -0.000057999 16 8 -0.000008222 0.000003371 0.000016822 17 8 0.000049478 -0.000004529 0.000036607 18 1 0.000002350 -0.000003709 0.000002007 19 1 0.000000257 0.000023821 0.000019444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116371 RMS 0.000039757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098748 RMS 0.000018604 Search for a local minimum. Step number 21 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 13 15 16 17 18 19 20 21 DE= -3.45D-07 DEPred=-4.38D-07 R= 7.89D-01 Trust test= 7.89D-01 RLast= 4.96D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00034 0.00419 0.01077 0.01321 0.01479 Eigenvalues --- 0.02012 0.02031 0.02083 0.02102 0.02140 Eigenvalues --- 0.02165 0.03905 0.05401 0.05521 0.06362 Eigenvalues --- 0.06975 0.09603 0.10092 0.10582 0.11287 Eigenvalues --- 0.13145 0.14526 0.16000 0.16021 0.16029 Eigenvalues --- 0.19178 0.20740 0.21994 0.22337 0.22617 Eigenvalues --- 0.24050 0.24535 0.27342 0.29586 0.30832 Eigenvalues --- 0.32576 0.33059 0.34435 0.34869 0.34947 Eigenvalues --- 0.34969 0.35069 0.37021 0.41513 0.42563 Eigenvalues --- 0.44898 0.46092 0.46569 0.47826 0.53595 Eigenvalues --- 1.00516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.17488140D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99588 0.18492 -0.35500 0.18449 -0.01028 Iteration 1 RMS(Cart)= 0.00406120 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00005 0.00004 -0.00018 -0.00013 2.63348 R2 2.64528 0.00007 0.00004 0.00013 0.00017 2.64545 R3 2.05651 0.00000 0.00001 -0.00001 0.00000 2.05651 R4 2.65741 0.00004 0.00003 0.00008 0.00011 2.65752 R5 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R6 2.65494 -0.00010 -0.00003 -0.00015 -0.00019 2.65476 R7 2.84450 -0.00002 0.00009 -0.00011 -0.00002 2.84448 R8 2.66222 0.00005 -0.00005 0.00012 0.00006 2.66228 R9 2.81664 -0.00002 -0.00010 0.00004 -0.00007 2.81657 R10 2.63319 -0.00005 0.00005 -0.00017 -0.00012 2.63306 R11 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05760 R12 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05753 R13 2.10132 -0.00002 0.00002 -0.00005 -0.00003 2.10128 R14 2.69697 -0.00002 0.00001 0.00000 0.00001 2.69698 R15 2.09947 0.00003 -0.00001 0.00008 0.00007 2.09954 R16 2.09673 0.00001 -0.00003 0.00006 0.00003 2.09676 R17 3.44493 -0.00002 -0.00006 0.00002 -0.00003 3.44489 R18 2.09424 0.00000 -0.00016 0.00000 -0.00017 2.09407 R19 2.76670 -0.00002 -0.00006 -0.00002 -0.00008 2.76663 R20 3.18815 0.00001 0.00021 0.00006 0.00027 3.18842 A1 2.08940 -0.00001 0.00002 0.00002 0.00004 2.08944 A2 2.09709 0.00002 -0.00001 0.00009 0.00008 2.09717 A3 2.09669 -0.00001 -0.00001 -0.00011 -0.00012 2.09657 A4 2.10892 0.00000 -0.00001 -0.00004 -0.00006 2.10886 A5 2.08555 0.00002 0.00000 0.00013 0.00013 2.08568 A6 2.08871 -0.00001 0.00002 -0.00009 -0.00007 2.08864 A7 2.08624 0.00001 -0.00006 0.00004 -0.00002 2.08622 A8 2.03661 -0.00001 -0.00011 -0.00003 -0.00013 2.03648 A9 2.15998 0.00000 0.00017 -0.00002 0.00014 2.16013 A10 2.08033 0.00001 0.00012 0.00000 0.00013 2.08046 A11 2.14603 0.00000 -0.00060 -0.00001 -0.00062 2.14541 A12 2.05665 -0.00001 0.00047 0.00001 0.00049 2.05714 A13 2.10880 0.00000 -0.00006 -0.00004 -0.00010 2.10869 A14 2.08793 -0.00001 0.00002 -0.00008 -0.00006 2.08786 A15 2.08646 0.00002 0.00004 0.00012 0.00016 2.08662 A16 2.09269 -0.00001 -0.00001 0.00002 0.00001 2.09270 A17 2.09505 -0.00001 0.00000 -0.00011 -0.00011 2.09494 A18 2.09544 0.00002 0.00001 0.00009 0.00010 2.09555 A19 1.92891 -0.00001 -0.00011 -0.00006 -0.00017 1.92874 A20 2.00107 0.00000 0.00061 0.00002 0.00062 2.00169 A21 1.95198 0.00000 -0.00015 -0.00005 -0.00020 1.95178 A22 1.88252 0.00001 -0.00042 0.00009 -0.00032 1.88220 A23 1.90895 0.00000 0.00009 0.00000 0.00009 1.90903 A24 1.78361 -0.00001 -0.00003 0.00001 -0.00001 1.78359 A25 1.91332 0.00000 0.00008 0.00007 0.00016 1.91348 A26 1.98537 0.00002 -0.00122 -0.00003 -0.00127 1.98409 A27 1.93594 -0.00001 0.00059 -0.00002 0.00058 1.93651 A28 1.87514 -0.00001 0.00023 -0.00016 0.00007 1.87521 A29 1.85348 0.00000 0.00004 0.00001 0.00005 1.85353 A30 1.89503 -0.00001 0.00036 0.00012 0.00049 1.89551 A31 1.87696 0.00002 0.00035 0.00027 0.00063 1.87759 A32 1.69799 -0.00004 -0.00103 -0.00024 -0.00129 1.69671 A33 1.91593 0.00001 0.00044 0.00005 0.00050 1.91643 A34 2.05575 0.00000 0.00025 0.00009 0.00034 2.05608 D1 0.00332 0.00000 0.00010 0.00001 0.00011 0.00343 D2 -3.13602 0.00000 0.00007 0.00005 0.00012 -3.13590 D3 -3.14096 0.00000 0.00012 -0.00003 0.00009 -3.14088 D4 0.00288 0.00000 0.00008 0.00002 0.00010 0.00298 D5 -0.00182 0.00000 -0.00005 0.00001 -0.00004 -0.00186 D6 3.13768 0.00000 0.00004 -0.00012 -0.00008 3.13760 D7 -3.14072 0.00000 -0.00007 0.00005 -0.00001 -3.14074 D8 -0.00123 0.00000 0.00003 -0.00008 -0.00005 -0.00128 D9 -0.00318 0.00000 -0.00004 -0.00006 -0.00011 -0.00328 D10 -3.11701 -0.00001 -0.00008 0.00005 -0.00003 -3.11705 D11 3.13616 0.00000 -0.00001 -0.00011 -0.00012 3.13604 D12 0.02232 -0.00001 -0.00005 0.00000 -0.00005 0.02227 D13 0.00153 0.00001 -0.00006 0.00009 0.00003 0.00156 D14 3.12252 0.00000 -0.00046 0.00026 -0.00020 3.12233 D15 3.11329 0.00001 -0.00002 -0.00003 -0.00005 3.11324 D16 -0.04890 0.00001 -0.00042 0.00014 -0.00028 -0.04918 D17 1.22082 -0.00001 -0.00510 -0.00065 -0.00575 1.21507 D18 -2.93051 0.00001 -0.00529 -0.00057 -0.00586 -2.93637 D19 -0.91046 0.00000 -0.00503 -0.00057 -0.00560 -0.91606 D20 -1.89173 -0.00001 -0.00514 -0.00053 -0.00567 -1.89740 D21 0.24013 0.00000 -0.00533 -0.00045 -0.00578 0.23435 D22 2.26018 -0.00001 -0.00507 -0.00046 -0.00552 2.25466 D23 -0.00007 -0.00001 0.00011 -0.00007 0.00004 -0.00003 D24 -3.13846 -0.00001 0.00000 -0.00004 -0.00005 -3.13851 D25 -3.12212 0.00000 0.00050 -0.00023 0.00027 -3.12185 D26 0.02268 0.00000 0.00039 -0.00020 0.00018 0.02286 D27 -1.70106 0.00001 0.00677 0.00050 0.00727 -1.69379 D28 0.39855 0.00001 0.00630 0.00033 0.00662 0.40518 D29 2.54081 0.00001 0.00632 0.00046 0.00677 2.54758 D30 1.42019 0.00000 0.00637 0.00067 0.00705 1.42724 D31 -2.76338 0.00001 0.00590 0.00050 0.00640 -2.75698 D32 -0.62112 0.00000 0.00592 0.00062 0.00654 -0.61458 D33 0.00021 0.00000 -0.00005 0.00002 -0.00004 0.00017 D34 -3.13928 0.00000 -0.00015 0.00015 0.00000 -3.13928 D35 3.13860 0.00000 0.00006 -0.00001 0.00005 3.13865 D36 -0.00090 0.00000 -0.00003 0.00012 0.00009 -0.00081 D37 -0.85156 -0.00002 0.00447 0.00019 0.00466 -0.84689 D38 1.30529 -0.00002 0.00443 0.00018 0.00462 1.30991 D39 -2.96680 -0.00001 0.00435 0.00023 0.00458 -2.96221 D40 1.18979 -0.00001 -0.00585 -0.00033 -0.00618 1.18361 D41 -0.79050 -0.00001 -0.00602 -0.00037 -0.00638 -0.79688 D42 -2.97241 0.00000 -0.00637 -0.00037 -0.00674 -2.97915 D43 1.33050 0.00000 -0.00653 -0.00041 -0.00694 1.32355 D44 -0.97476 0.00000 -0.00603 -0.00037 -0.00640 -0.98117 D45 -2.95505 0.00000 -0.00620 -0.00041 -0.00660 -2.96165 D46 1.06329 0.00001 0.00092 0.00015 0.00106 1.06435 D47 -0.88531 0.00000 0.00086 -0.00006 0.00079 -0.88451 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016062 0.001800 NO RMS Displacement 0.004062 0.001200 NO Predicted change in Energy=-1.669107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.737750 -0.176528 -0.218470 2 6 0 -4.795177 0.728793 -0.152863 3 6 0 -6.109342 0.286243 0.081214 4 6 0 -6.358595 -1.086337 0.246925 5 6 0 -5.283077 -1.993597 0.176810 6 6 0 -3.984325 -1.544670 -0.053737 7 1 0 -7.344753 1.752030 -0.918881 8 1 0 -2.724906 0.177995 -0.399499 9 1 0 -4.599994 1.792594 -0.286927 10 6 0 -7.183929 1.340090 0.101353 11 6 0 -7.716577 -1.635651 0.521934 12 1 0 -5.468817 -3.059216 0.301371 13 1 0 -3.162519 -2.256849 -0.107731 14 1 0 -7.838699 -1.799352 1.612535 15 16 0 -9.071738 -0.544341 -0.021905 16 8 0 -9.048652 -0.506358 -1.485266 17 8 0 -8.446045 0.895090 0.597220 18 1 0 -7.847382 -2.626824 0.043990 19 1 0 -6.936778 2.168843 0.798824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393579 0.000000 3 C 2.434833 1.406297 0.000000 4 C 2.813036 2.428745 1.404836 0.000000 5 C 2.417854 2.785343 2.426834 1.408820 0.000000 6 C 1.399910 2.415769 2.808229 2.436723 1.393357 7 H 4.149745 2.852040 2.162165 3.223032 4.413702 8 H 1.088261 2.156439 3.420118 3.901294 3.404730 9 H 2.150719 1.089836 2.163966 3.415540 3.875164 10 C 3.778698 2.478798 1.505236 2.567083 3.838281 11 C 4.302127 3.818445 2.543839 1.490467 2.483778 12 H 3.402457 3.874162 3.413332 2.164929 1.088833 13 H 2.161223 3.403185 3.897022 3.422101 2.155698 14 H 4.775344 4.332571 3.112126 2.136350 2.937727 15 S 5.350266 4.463966 3.078359 2.779780 4.061253 16 O 5.469848 4.625250 3.423685 3.251656 4.376520 17 O 4.897117 3.730833 2.469238 2.899346 4.304140 18 H 4.791858 4.540360 3.392363 2.151922 2.644669 19 H 4.095050 2.750620 2.178027 3.351879 4.521896 6 7 8 9 10 6 C 0.000000 7 H 4.786353 0.000000 8 H 2.161773 4.908190 0.000000 9 H 3.401581 2.816862 2.477006 0.000000 10 C 4.310841 1.111951 4.635105 2.651837 0.000000 11 C 3.777482 3.700078 5.390280 4.703212 3.052153 12 H 2.150271 5.306245 4.301139 4.963970 4.726046 13 H 1.088797 5.849799 2.491004 4.300748 5.399391 14 H 4.206842 4.389118 5.840296 5.196079 3.545207 15 S 5.184924 3.010044 6.398954 5.052523 2.670224 16 O 5.364212 2.885200 6.452673 5.148956 3.066582 17 O 5.126706 2.060522 5.851419 4.047139 1.427181 18 H 4.012955 4.511554 5.856914 5.494204 4.022420 19 H 4.820168 1.814025 4.810335 2.604031 1.111027 11 12 13 14 15 11 C 0.000000 12 H 2.669758 0.000000 13 H 4.639160 2.475917 0.000000 14 H 1.109560 2.987097 5.003526 0.000000 15 S 1.822959 4.405694 6.152960 2.401423 0.000000 16 O 2.660560 4.745985 6.293519 3.568219 1.464036 17 O 2.634851 4.958624 6.192521 2.942746 1.687237 18 H 1.108135 2.431209 4.701897 1.773448 2.416635 19 H 3.893447 5.452978 5.886733 4.149959 3.548665 16 17 18 19 16 O 0.000000 17 O 2.581461 0.000000 18 H 2.877160 3.615016 0.000000 19 H 4.102899 1.985190 4.939372 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059476 0.528472 -0.272184 2 6 0 1.917854 1.319745 -0.159709 3 6 0 0.662724 0.741199 0.100294 4 6 0 0.559088 -0.652382 0.244358 5 6 0 1.718767 -1.443656 0.126854 6 6 0 2.958024 -0.860404 -0.129078 7 1 0 -0.743432 2.090630 -0.836040 8 1 0 4.025438 0.987748 -0.472918 9 1 0 2.000005 2.400127 -0.277046 10 6 0 -0.512359 1.679251 0.170840 11 6 0 -0.727591 -1.342318 0.544248 12 1 0 1.645918 -2.524713 0.234404 13 1 0 3.846050 -1.483848 -0.219672 14 1 0 -0.801086 -1.536945 1.634130 15 16 0 -2.201678 -0.385666 0.059414 16 8 0 -2.224594 -0.319588 -1.402950 17 8 0 -1.707967 1.098943 0.691042 18 1 0 -0.770675 -2.333039 0.049697 19 1 0 -0.330774 2.516418 0.878342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486196 0.7369821 0.6156353 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 343.1229573178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 0.000274 -0.000078 Ang= 0.05 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) = -0.780082368394E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 6 -0.000013156 0.000057024 -0.000003481 2 6 0.000054300 -0.000005934 -0.000008457 3 6 -0.000025644 -0.000042306 0.000003772 4 6 -0.000038573 0.000039101 0.000003098 5 6 0.000052519 -0.000015266 -0.000007455 6 6 -0.000033347 -0.000049310 0.000008193 7 1 0.000004876 -0.000001534 0.000009878 8 1 0.000004383 -0.000007126 0.000001521 9 1 -0.000007156 0.000003426 0.000001622 10 6 -0.000032721 -0.000016640 -0.000013365 11 6 0.000021264 0.000021776 -0.000010606 12 1 -0.000007007 0.000000052 0.000005058 13 1 0.000006375 0.000004828 -0.000002028 14 1 -0.000005916 0.000003688 0.000001897 15 16 -0.000013777 -0.000002848 -0.000040055 16 8 -0.000001608 0.000001604 0.000040810 17 8 0.000030212 -0.000002651 -0.000002429 18 1 0.000005341 -0.000005999 0.000000360 19 1 -0.000000364 0.000018115 0.000011668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057024 RMS 0.000021597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040775 RMS 0.000010076 Search for a local minimum. Step number 22 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 15 16 17 18 19 20 21 22 DE= -2.34D-07 DEPred=-1.67D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.83D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00034 0.00413 0.01034 0.01309 0.01484 Eigenvalues --- 0.02006 0.02030 0.02083 0.02102 0.02141 Eigenvalues --- 0.02166 0.03882 0.05361 0.05431 0.06353 Eigenvalues --- 0.06981 0.09283 0.10015 0.10628 0.11438 Eigenvalues --- 0.12526 0.13177 0.16000 0.16022 0.16030 Eigenvalues --- 0.19234 0.20830 0.21993 0.22308 0.22580 Eigenvalues --- 0.23993 0.24523 0.26545 0.27547 0.30061 Eigenvalues --- 0.32206 0.32772 0.33253 0.34858 0.34896 Eigenvalues --- 0.34971 0.35066 0.36993 0.40904 0.42714 Eigenvalues --- 0.44501 0.46193 0.46637 0.47236 0.53362 Eigenvalues --- 1.01386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.92177266D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49483 -0.32803 -0.19877 -0.00032 0.03229 Iteration 1 RMS(Cart)= 0.00023585 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 -0.00002 -0.00013 0.00000 -0.00013 2.63336 R2 2.64545 0.00004 0.00013 0.00006 0.00018 2.64563 R3 2.05651 0.00000 0.00000 0.00001 0.00000 2.05652 R4 2.65752 0.00003 0.00012 0.00004 0.00016 2.65767 R5 2.05949 0.00000 0.00001 0.00000 0.00001 2.05950 R6 2.65476 -0.00003 -0.00013 -0.00002 -0.00015 2.65461 R7 2.84448 0.00001 0.00002 0.00000 0.00002 2.84450 R8 2.66228 0.00003 0.00011 0.00007 0.00018 2.66246 R9 2.81657 -0.00002 -0.00004 -0.00002 -0.00006 2.81652 R10 2.63306 -0.00002 -0.00013 0.00001 -0.00013 2.63293 R11 2.05760 0.00000 0.00000 0.00001 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.10128 -0.00001 -0.00004 -0.00001 -0.00005 2.10124 R14 2.69698 -0.00002 0.00000 -0.00006 -0.00006 2.69693 R15 2.09954 0.00002 0.00004 0.00004 0.00007 2.09961 R16 2.09676 0.00000 0.00003 0.00000 0.00003 2.09679 R17 3.44489 0.00000 -0.00001 0.00000 0.00000 3.44489 R18 2.09407 0.00000 0.00001 0.00001 0.00002 2.09409 R19 2.76663 -0.00004 0.00002 -0.00006 -0.00003 2.76659 R20 3.18842 0.00000 0.00011 -0.00003 0.00008 3.18850 A1 2.08944 0.00000 0.00001 0.00000 0.00001 2.08945 A2 2.09717 0.00001 0.00008 0.00004 0.00012 2.09729 A3 2.09657 -0.00001 -0.00009 -0.00004 -0.00013 2.09644 A4 2.10886 0.00000 -0.00003 0.00000 -0.00003 2.10883 A5 2.08568 0.00001 0.00009 0.00004 0.00013 2.08581 A6 2.08864 -0.00001 -0.00007 -0.00004 -0.00010 2.08854 A7 2.08622 0.00000 0.00002 0.00001 0.00003 2.08625 A8 2.03648 0.00000 0.00004 -0.00001 0.00002 2.03650 A9 2.16013 -0.00001 -0.00006 0.00000 -0.00005 2.16008 A10 2.08046 0.00000 0.00001 0.00000 0.00000 2.08046 A11 2.14541 0.00000 0.00005 -0.00001 0.00005 2.14546 A12 2.05714 0.00000 -0.00006 0.00001 -0.00005 2.05709 A13 2.10869 0.00000 -0.00002 0.00000 -0.00002 2.10867 A14 2.08786 -0.00001 -0.00008 -0.00002 -0.00010 2.08776 A15 2.08662 0.00001 0.00010 0.00003 0.00012 2.08674 A16 2.09270 0.00000 0.00001 0.00000 0.00001 2.09270 A17 2.09494 -0.00001 -0.00009 -0.00003 -0.00013 2.09482 A18 2.09555 0.00001 0.00008 0.00004 0.00012 2.09566 A19 1.92874 0.00000 -0.00002 0.00003 0.00001 1.92874 A20 2.00169 0.00000 -0.00012 0.00004 -0.00007 2.00161 A21 1.95178 0.00000 0.00008 -0.00003 0.00005 1.95183 A22 1.88220 0.00000 0.00011 -0.00002 0.00009 1.88229 A23 1.90903 0.00000 0.00001 -0.00003 -0.00002 1.90901 A24 1.78359 0.00000 -0.00005 0.00001 -0.00005 1.78354 A25 1.91348 0.00000 0.00002 -0.00001 0.00001 1.91349 A26 1.98409 0.00001 0.00009 0.00004 0.00013 1.98422 A27 1.93651 -0.00001 -0.00007 0.00001 -0.00006 1.93645 A28 1.87521 -0.00001 -0.00013 -0.00004 -0.00017 1.87504 A29 1.85353 0.00000 0.00002 -0.00002 0.00000 1.85353 A30 1.89551 0.00000 0.00006 0.00002 0.00008 1.89559 A31 1.87759 0.00001 0.00012 -0.00006 0.00007 1.87765 A32 1.69671 -0.00002 -0.00012 -0.00002 -0.00012 1.69658 A33 1.91643 0.00000 -0.00004 0.00001 -0.00003 1.91640 A34 2.05608 0.00001 -0.00017 0.00012 -0.00004 2.05605 D1 0.00343 0.00000 -0.00003 0.00001 -0.00002 0.00341 D2 -3.13590 0.00000 -0.00003 -0.00004 -0.00007 -3.13597 D3 -3.14088 0.00000 0.00000 0.00004 0.00004 -3.14084 D4 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 D5 -0.00186 0.00000 0.00004 -0.00004 0.00000 -0.00185 D6 3.13760 0.00000 -0.00001 0.00006 0.00005 3.13765 D7 -3.14074 0.00000 0.00001 -0.00006 -0.00005 -3.14079 D8 -0.00128 0.00000 -0.00004 0.00003 -0.00001 -0.00129 D9 -0.00328 0.00000 -0.00005 0.00003 -0.00002 -0.00331 D10 -3.11705 0.00000 -0.00007 -0.00008 -0.00015 -3.11720 D11 3.13604 0.00000 -0.00005 0.00008 0.00003 3.13606 D12 0.02227 0.00000 -0.00007 -0.00003 -0.00010 0.02217 D13 0.00156 0.00000 0.00013 -0.00004 0.00008 0.00164 D14 3.12233 0.00000 0.00016 -0.00008 0.00008 3.12241 D15 3.11324 0.00000 0.00015 0.00007 0.00022 3.11347 D16 -0.04918 0.00000 0.00018 0.00004 0.00022 -0.04895 D17 1.21507 0.00000 0.00041 -0.00011 0.00030 1.21537 D18 -2.93637 0.00000 0.00046 -0.00009 0.00037 -2.93600 D19 -0.91606 0.00000 0.00036 -0.00007 0.00029 -0.91577 D20 -1.89740 0.00000 0.00039 -0.00023 0.00016 -1.89724 D21 0.23435 0.00000 0.00044 -0.00021 0.00023 0.23458 D22 2.25466 0.00000 0.00034 -0.00019 0.00015 2.25481 D23 -0.00003 0.00000 -0.00012 0.00002 -0.00010 -0.00013 D24 -3.13851 0.00000 -0.00012 -0.00007 -0.00019 -3.13870 D25 -3.12185 0.00000 -0.00016 0.00006 -0.00010 -3.12195 D26 0.02286 0.00000 -0.00015 -0.00004 -0.00019 0.02267 D27 -1.69379 0.00000 -0.00038 0.00009 -0.00029 -1.69408 D28 0.40518 0.00000 -0.00047 0.00006 -0.00041 0.40476 D29 2.54758 0.00001 -0.00038 0.00012 -0.00026 2.54732 D30 1.42724 0.00000 -0.00034 0.00005 -0.00029 1.42695 D31 -2.75698 0.00000 -0.00044 0.00002 -0.00041 -2.75740 D32 -0.61458 0.00000 -0.00034 0.00008 -0.00026 -0.61484 D33 0.00017 0.00000 0.00004 0.00002 0.00006 0.00023 D34 -3.13928 0.00000 0.00009 -0.00007 0.00002 -3.13927 D35 3.13865 0.00000 0.00004 0.00011 0.00015 3.13880 D36 -0.00081 0.00000 0.00009 0.00002 0.00010 -0.00070 D37 -0.84689 -0.00001 -0.00068 0.00024 -0.00044 -0.84734 D38 1.30991 0.00000 -0.00070 0.00028 -0.00042 1.30950 D39 -2.96221 -0.00001 -0.00067 0.00024 -0.00043 -2.96264 D40 1.18361 0.00000 0.00018 0.00001 0.00019 1.18380 D41 -0.79688 0.00000 0.00024 0.00002 0.00026 -0.79662 D42 -2.97915 0.00000 0.00017 0.00000 0.00017 -2.97898 D43 1.32355 0.00001 0.00023 0.00001 0.00023 1.32379 D44 -0.98117 0.00000 0.00016 -0.00004 0.00012 -0.98104 D45 -2.96165 0.00000 0.00022 -0.00003 0.00019 -2.96146 D46 1.06435 0.00000 0.00031 -0.00016 0.00015 1.06450 D47 -0.88451 0.00000 0.00024 -0.00009 0.00015 -0.88437 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.430255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.112 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4272 -DE/DX = 0.0 ! ! R15 R(10,19) 1.111 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,15) 1.823 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1081 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7163 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1589 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1246 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8288 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5006 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6704 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5314 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6817 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7661 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2013 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9228 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8656 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8193 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6258 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5547 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9026 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0313 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.066 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5086 -DE/DX = 0.0 ! ! A20 A(3,10,17) 114.6882 -DE/DX = 0.0 ! ! A21 A(3,10,19) 111.8288 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.8421 -DE/DX = 0.0 ! ! A23 A(7,10,19) 109.3794 -DE/DX = 0.0 ! ! A24 A(17,10,19) 102.1922 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6343 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.6801 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.954 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.4416 -DE/DX = 0.0 ! ! A29 A(14,11,18) 106.1992 -DE/DX = 0.0 ! ! A30 A(15,11,18) 108.605 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.5777 -DE/DX = 0.0 ! ! A32 A(11,15,17) 97.2141 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8035 -DE/DX = 0.0 ! ! A34 A(10,17,15) 117.805 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1965 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6737 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9589 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1709 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1063 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7713 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.951 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0734 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1882 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.5937 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6818 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2763 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0894 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.8961 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.3756 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8178 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6183 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -168.2416 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -52.4865 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.7128 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 13.4272 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 129.1824 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0018 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8231 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.8688 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.3099 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -97.047 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 23.2149 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 145.9657 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 81.7748 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -157.9634 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -35.2126 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0098 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8677 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8313 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0463 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -48.5235 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) 75.0524 -DE/DX = 0.0 ! ! D39 D(19,10,17,15) -169.7224 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) 67.8158 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -45.6576 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -170.6925 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 75.834 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) -56.2167 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -169.6901 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 60.9826 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) -50.6789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.737750 -0.176528 -0.218470 2 6 0 -4.795177 0.728793 -0.152863 3 6 0 -6.109342 0.286243 0.081214 4 6 0 -6.358595 -1.086337 0.246925 5 6 0 -5.283077 -1.993597 0.176810 6 6 0 -3.984325 -1.544670 -0.053737 7 1 0 -7.344753 1.752030 -0.918881 8 1 0 -2.724906 0.177995 -0.399499 9 1 0 -4.599994 1.792594 -0.286927 10 6 0 -7.183929 1.340090 0.101353 11 6 0 -7.716577 -1.635651 0.521934 12 1 0 -5.468817 -3.059216 0.301371 13 1 0 -3.162519 -2.256849 -0.107731 14 1 0 -7.838699 -1.799352 1.612535 15 16 0 -9.071738 -0.544341 -0.021905 16 8 0 -9.048652 -0.506358 -1.485266 17 8 0 -8.446045 0.895090 0.597220 18 1 0 -7.847382 -2.626824 0.043990 19 1 0 -6.936778 2.168843 0.798824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393579 0.000000 3 C 2.434833 1.406297 0.000000 4 C 2.813036 2.428745 1.404836 0.000000 5 C 2.417854 2.785343 2.426834 1.408820 0.000000 6 C 1.399910 2.415769 2.808229 2.436723 1.393357 7 H 4.149745 2.852040 2.162165 3.223032 4.413702 8 H 1.088261 2.156439 3.420118 3.901294 3.404730 9 H 2.150719 1.089836 2.163966 3.415540 3.875164 10 C 3.778698 2.478798 1.505236 2.567083 3.838281 11 C 4.302127 3.818445 2.543839 1.490467 2.483778 12 H 3.402457 3.874162 3.413332 2.164929 1.088833 13 H 2.161223 3.403185 3.897022 3.422101 2.155698 14 H 4.775344 4.332571 3.112126 2.136350 2.937727 15 S 5.350266 4.463966 3.078359 2.779780 4.061253 16 O 5.469848 4.625250 3.423685 3.251656 4.376520 17 O 4.897117 3.730833 2.469238 2.899346 4.304140 18 H 4.791858 4.540360 3.392363 2.151922 2.644669 19 H 4.095050 2.750620 2.178027 3.351879 4.521896 6 7 8 9 10 6 C 0.000000 7 H 4.786353 0.000000 8 H 2.161773 4.908190 0.000000 9 H 3.401581 2.816862 2.477006 0.000000 10 C 4.310841 1.111951 4.635105 2.651837 0.000000 11 C 3.777482 3.700078 5.390280 4.703212 3.052153 12 H 2.150271 5.306245 4.301139 4.963970 4.726046 13 H 1.088797 5.849799 2.491004 4.300748 5.399391 14 H 4.206842 4.389118 5.840296 5.196079 3.545207 15 S 5.184924 3.010044 6.398954 5.052523 2.670224 16 O 5.364212 2.885200 6.452673 5.148956 3.066582 17 O 5.126706 2.060522 5.851419 4.047139 1.427181 18 H 4.012955 4.511554 5.856914 5.494204 4.022420 19 H 4.820168 1.814025 4.810335 2.604031 1.111027 11 12 13 14 15 11 C 0.000000 12 H 2.669758 0.000000 13 H 4.639160 2.475917 0.000000 14 H 1.109560 2.987097 5.003526 0.000000 15 S 1.822959 4.405694 6.152960 2.401423 0.000000 16 O 2.660560 4.745985 6.293519 3.568219 1.464036 17 O 2.634851 4.958624 6.192521 2.942746 1.687237 18 H 1.108135 2.431209 4.701897 1.773448 2.416635 19 H 3.893447 5.452978 5.886733 4.149959 3.548665 16 17 18 19 16 O 0.000000 17 O 2.581461 0.000000 18 H 2.877160 3.615016 0.000000 19 H 4.102899 1.985190 4.939372 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059476 0.528472 -0.272184 2 6 0 1.917854 1.319745 -0.159709 3 6 0 0.662724 0.741199 0.100294 4 6 0 0.559088 -0.652382 0.244358 5 6 0 1.718767 -1.443656 0.126854 6 6 0 2.958024 -0.860404 -0.129078 7 1 0 -0.743432 2.090630 -0.836040 8 1 0 4.025438 0.987748 -0.472918 9 1 0 2.000005 2.400127 -0.277046 10 6 0 -0.512359 1.679251 0.170840 11 6 0 -0.727591 -1.342318 0.544248 12 1 0 1.645918 -2.524713 0.234404 13 1 0 3.846050 -1.483848 -0.219672 14 1 0 -0.801086 -1.536945 1.634130 15 16 0 -2.201678 -0.385666 0.059414 16 8 0 -2.224594 -0.319588 -1.402950 17 8 0 -1.707967 1.098943 0.691042 18 1 0 -0.770675 -2.333039 0.049697 19 1 0 -0.330774 2.516418 0.878342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486196 0.7369821 0.6156353 ********************************************************************** 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 -- -1.16457 -1.10358 -1.06583 -1.00318 -0.98082 Alpha occ. eigenvalues -- -0.92040 -0.86110 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54549 -0.53533 -0.52653 -0.51514 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39669 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01027 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11160 0.12329 0.13721 0.16164 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23399 0.26676 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16457 -1.10358 -1.06583 -1.00318 -0.98082 1 1 C 1S 0.02336 0.33006 -0.15130 -0.27936 0.21830 2 1PX -0.01521 -0.11705 0.02936 0.05481 0.04723 3 1PY -0.00478 -0.05081 0.03495 -0.03732 -0.14178 4 1PZ 0.00272 0.02394 -0.00789 -0.00546 0.00560 5 2 C 1S 0.04283 0.35056 -0.06837 -0.31490 -0.17509 6 1PX -0.02223 -0.02266 -0.05804 -0.03068 0.18253 7 1PY -0.01754 -0.12443 0.04705 0.02034 -0.03980 8 1PZ 0.00426 0.01579 0.00583 0.00341 -0.02527 9 3 C 1S 0.13483 0.37696 0.08394 -0.08717 -0.40039 10 1PX -0.04685 0.08878 -0.12514 -0.08309 0.03698 11 1PY -0.02769 -0.06020 0.06368 -0.18460 -0.07269 12 1PZ 0.00420 -0.00776 0.01761 0.03351 0.00506 13 4 C 1S 0.15958 0.36000 -0.04328 0.37761 -0.14117 14 1PX -0.05298 0.10722 -0.06747 -0.08005 0.09556 15 1PY 0.01737 0.05703 0.05010 -0.14389 -0.13091 16 1PZ -0.00121 -0.01816 0.01157 0.03332 -0.00318 17 5 C 1S 0.05642 0.33989 -0.14651 0.22403 0.23054 18 1PX -0.02785 0.00078 -0.02542 -0.14495 0.14620 19 1PY 0.02137 0.12818 -0.03648 -0.00811 0.01163 20 1PZ 0.00121 -0.01065 0.00838 0.02600 -0.02455 21 6 C 1S 0.02553 0.32918 -0.16867 -0.08294 0.39494 22 1PX -0.01646 -0.10606 0.03762 -0.05668 -0.02482 23 1PY 0.00579 0.07178 -0.02725 -0.10690 0.01225 24 1PZ 0.00192 0.01121 -0.00360 0.01930 0.00331 25 7 H 1S 0.06369 0.05320 0.13148 -0.08099 -0.11104 26 8 H 1S 0.00439 0.09411 -0.04931 -0.11146 0.08988 27 9 H 1S 0.01294 0.10548 -0.00929 -0.13638 -0.09340 28 10 C 1S 0.15980 0.14886 0.36711 -0.17341 -0.25617 29 1PX -0.05353 0.05724 -0.13874 -0.01003 -0.20524 30 1PY -0.07905 -0.04144 -0.08324 -0.02404 -0.00147 31 1PZ 0.00713 0.00310 0.06316 0.00168 0.04557 32 11 C 1S 0.22080 0.08671 -0.01504 0.45332 -0.10467 33 1PX -0.04332 0.08732 0.00320 0.09114 -0.03332 34 1PY 0.07359 0.02216 0.02649 0.01804 -0.02465 35 1PZ -0.04489 0.00091 0.02279 -0.00236 0.01043 36 12 H 1S 0.01988 0.09966 -0.04913 0.11598 0.09267 37 13 H 1S 0.00509 0.09405 -0.05569 -0.03067 0.16651 38 14 H 1S 0.07419 0.03831 0.00242 0.19826 -0.03812 39 15 S 1S 0.57490 -0.13895 -0.09921 0.05078 0.06383 40 1PX 0.13593 0.02075 0.06340 0.10840 -0.00653 41 1PY 0.07361 -0.00675 0.12821 -0.07527 0.11868 42 1PZ -0.20556 0.10460 0.20836 0.14436 0.06379 43 1D 0 0.05184 -0.02763 -0.05178 -0.03490 -0.00943 44 1D+1 0.01467 -0.00180 0.00191 0.00675 0.00253 45 1D-1 0.00303 -0.00015 0.01001 0.00014 0.01584 46 1D+2 -0.00667 0.00363 -0.00979 0.00604 -0.01818 47 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01173 48 16 O 1S 0.47680 -0.21005 -0.35822 -0.24812 -0.06454 49 1PX 0.03141 0.00186 0.00818 0.01975 -0.00556 50 1PY -0.00248 0.00488 0.03214 -0.01377 0.02038 51 1PZ 0.27572 -0.09665 -0.13310 -0.05800 -0.00459 52 17 O 1S 0.31777 0.03087 0.63197 -0.07059 0.41987 53 1PX 0.04872 0.05266 0.17332 -0.04223 -0.06529 54 1PY -0.10250 0.02507 0.02509 -0.06973 -0.07063 55 1PZ -0.11080 0.00216 -0.09444 0.03231 -0.02648 56 18 H 1S 0.08061 0.03202 -0.02513 0.19622 -0.03729 57 19 H 1S 0.04354 0.05948 0.13822 -0.08631 -0.11714 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86110 -0.81017 -0.78518 -0.70603 1 1 C 1S -0.30390 0.20408 -0.19994 -0.18949 -0.19939 2 1PX 0.04542 0.12796 0.01361 -0.14629 -0.07447 3 1PY -0.14225 -0.12142 -0.18582 0.18246 -0.14808 4 1PZ 0.00549 -0.00979 0.01322 0.00670 0.03110 5 2 C 1S -0.30933 -0.14318 -0.11102 0.32575 0.10961 6 1PX -0.13410 0.09449 -0.22513 -0.03816 -0.24273 7 1PY 0.01748 0.04455 -0.01647 0.17716 0.00783 8 1PZ 0.01979 -0.02021 0.03309 -0.01076 0.05332 9 3 C 1S 0.03924 -0.16138 0.23348 -0.15108 0.17303 10 1PX -0.12423 -0.18609 -0.04465 0.16048 0.14679 11 1PY -0.01199 0.16716 0.06168 0.30386 0.07634 12 1PZ 0.02027 0.01273 -0.01567 -0.05691 0.00952 13 4 C 1S 0.09518 -0.20251 -0.15170 -0.24699 -0.13559 14 1PX 0.15676 -0.17953 0.01729 0.10855 -0.12448 15 1PY -0.02410 -0.10231 0.20909 -0.26035 0.11078 16 1PZ -0.02600 0.03987 -0.03575 0.00274 0.04653 17 5 C 1S 0.35181 -0.09072 -0.01114 0.33026 -0.15379 18 1PX 0.04399 0.14604 0.23189 0.05522 0.21926 19 1PY 0.00382 -0.06534 0.01929 -0.17908 -0.00438 20 1PZ -0.00778 -0.01801 -0.04315 0.00648 -0.02358 21 6 C 1S 0.15426 0.27745 0.24157 -0.07826 0.20994 22 1PX -0.10783 0.12867 0.00818 -0.17038 0.08499 23 1PY -0.17452 0.04816 -0.11572 -0.22934 -0.11946 24 1PZ 0.03355 -0.02526 0.00830 0.04833 0.00195 25 7 H 1S 0.11734 0.17851 0.01146 0.06192 -0.18254 26 8 H 1S -0.14865 0.12896 -0.12962 -0.11670 -0.17519 27 9 H 1S -0.13637 -0.03099 -0.07231 0.25043 0.03920 28 10 C 1S 0.26724 0.36151 0.00288 0.05394 -0.19463 29 1PX -0.02472 0.00762 0.20675 0.02031 0.03684 30 1PY 0.02921 0.09680 -0.06649 0.12564 -0.10097 31 1PZ 0.01279 -0.00902 -0.09347 -0.02364 0.12221 32 11 C 1S -0.26761 0.31442 -0.13764 0.06775 0.23355 33 1PX 0.10362 -0.08407 -0.19900 -0.10282 -0.03266 34 1PY -0.01935 -0.06453 0.11158 -0.13229 -0.14134 35 1PZ -0.02038 0.02011 -0.01185 0.01814 0.11095 36 12 H 1S 0.15438 -0.00738 -0.02914 0.25348 -0.07622 37 13 H 1S 0.07445 0.17056 0.15006 -0.04162 0.18229 38 14 H 1S -0.13194 0.16040 -0.07203 0.05885 0.19167 39 15 S 1S -0.23111 0.01711 0.36659 0.12658 -0.27005 40 1PX -0.10931 0.07923 0.05863 -0.00424 0.01582 41 1PY 0.00994 -0.18427 0.05603 -0.02316 -0.07825 42 1PZ -0.17822 0.00194 0.13372 0.03990 0.01470 43 1D 0 0.03624 -0.00857 -0.02632 -0.00559 0.00675 44 1D+1 -0.01159 0.00265 0.00682 0.00200 0.00784 45 1D-1 -0.01081 -0.02525 0.01417 0.00081 0.00017 46 1D+2 0.00791 0.02108 -0.01240 -0.00873 0.00269 47 1D-2 0.01016 -0.02356 0.00515 -0.00660 -0.01473 48 16 O 1S 0.29075 -0.06043 -0.34084 -0.09742 0.30251 49 1PX -0.02054 0.02327 0.01829 -0.00441 -0.00849 50 1PY 0.00571 -0.03953 0.01444 -0.01008 -0.03458 51 1PZ 0.00464 -0.00239 0.09482 0.03717 -0.17967 52 17 O 1S -0.05562 -0.26157 -0.17266 0.02039 0.22708 53 1PX 0.13416 0.17682 -0.12972 -0.05773 -0.00510 54 1PY 0.18883 0.14539 -0.27959 -0.01300 0.07411 55 1PZ -0.02181 -0.01927 -0.03756 -0.00463 0.16477 56 18 H 1S -0.10372 0.16863 -0.11284 0.10004 0.15515 57 19 H 1S 0.12795 0.19476 -0.03866 0.07554 -0.08696 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57238 1 1 C 1S -0.05382 -0.01543 0.08236 -0.14413 -0.08702 2 1PX -0.27354 0.04989 0.25851 0.05959 -0.13671 3 1PY -0.09290 0.24803 -0.06090 -0.10839 0.02854 4 1PZ 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0.00000 41 42 43 44 45 41 1PY 0.76781 42 1PZ 0.00000 0.78729 43 1D 0 0.00000 0.00000 0.08239 44 1D+1 0.00000 0.00000 0.00000 0.10891 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10136 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02252 47 1D-2 0.00000 0.03921 48 16 O 1S 0.00000 0.00000 1.88527 49 1PX 0.00000 0.00000 0.00000 1.77381 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70569 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 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0.98388 25 7 H 1S 0.85289 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09746 29 1PX 0.82932 30 1PY 0.99122 31 1PZ 1.10142 32 11 C 1S 1.13369 33 1PX 1.11263 34 1PY 1.16923 35 1PZ 1.19143 36 12 H 1S 0.84792 37 13 H 1S 0.85440 38 14 H 1S 0.80516 39 15 S 1S 1.83090 40 1PX 1.04368 41 1PY 0.76781 42 1PZ 0.78729 43 1D 0 0.08239 44 1D+1 0.10891 45 1D-1 0.10136 46 1D+2 0.02252 47 1D-2 0.03921 48 16 O 1S 1.88527 49 1PX 1.77381 50 1PY 1.70569 51 1PZ 1.32684 52 17 O 1S 1.86812 53 1PX 1.47853 54 1PY 1.52035 55 1PZ 1.70524 56 18 H 1S 0.80712 57 19 H 1S 0.84479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158013 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896926 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201243 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852889 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852359 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019431 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805158 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784077 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691607 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572243 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807120 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844786 Mulliken charges: 1 1 C -0.158013 2 C -0.142164 3 C -0.092835 4 C 0.103074 5 C -0.201243 6 C -0.119030 7 H 0.147111 8 H 0.149183 9 H 0.147641 10 C -0.019431 11 C -0.606979 12 H 0.152076 13 H 0.145600 14 H 0.194842 15 S 1.215923 16 O -0.691607 17 O -0.572243 18 H 0.192880 19 H 0.155214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008830 2 C 0.005477 3 C -0.092835 4 C 0.103074 5 C -0.049167 6 C 0.026570 10 C 0.282894 11 C -0.219256 15 S 1.215923 16 O -0.691607 17 O -0.572243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4424 Y= -0.9217 Z= 2.6681 Tot= 3.1700 N-N= 3.431229573178D+02 E-N=-6.145764910358D+02 KE=-3.440782535036D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164572 -0.938738 2 O -1.103582 -1.088997 3 O -1.065827 -0.917307 4 O -1.003183 -0.996248 5 O -0.980817 -0.942776 6 O -0.920405 -0.884436 7 O -0.861100 -0.837759 8 O -0.810167 -0.726943 9 O -0.785175 -0.775386 10 O -0.706035 -0.673634 11 O -0.649445 -0.581840 12 O -0.616402 -0.549618 13 O -0.590195 -0.545527 14 O -0.587719 -0.554582 15 O -0.572384 -0.572021 16 O -0.545487 -0.494929 17 O -0.535334 -0.463276 18 O -0.526535 -0.505376 19 O -0.515145 -0.451769 20 O -0.487811 -0.437014 21 O -0.474610 -0.430572 22 O -0.468025 -0.414976 23 O -0.450892 -0.407824 24 O -0.445689 -0.378108 25 O -0.409658 -0.292036 26 O -0.396690 -0.290070 27 O -0.359022 -0.392919 28 O -0.348024 -0.387013 29 O -0.328878 -0.272221 30 V 0.004044 -0.286033 31 V 0.005491 -0.279947 32 V 0.010269 -0.112244 33 V 0.026766 -0.144413 34 V 0.049459 -0.127060 35 V 0.090076 -0.244025 36 V 0.111605 -0.130428 37 V 0.123290 -0.211541 38 V 0.137211 -0.203376 39 V 0.161640 -0.226206 40 V 0.170554 -0.208455 41 V 0.174434 -0.172382 42 V 0.178263 -0.223121 43 V 0.180088 -0.226225 44 V 0.185534 -0.201768 45 V 0.192961 -0.249428 46 V 0.200420 -0.249353 47 V 0.202209 -0.237131 48 V 0.206766 -0.196484 49 V 0.209258 -0.238078 50 V 0.210868 -0.180468 51 V 0.216951 -0.144628 52 V 0.220321 -0.229984 53 V 0.222539 -0.228577 54 V 0.226299 -0.190819 55 V 0.228756 -0.122968 56 V 0.233994 -0.106276 57 V 0.266761 -0.032242 Total kinetic energy from orbitals=-3.440782535036D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|SJH115|18-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-3.7377502973,-0.1765284 21,-0.2184696052|C,-4.7951774595,0.7287930483,-0.1528628725|C,-6.10934 18397,0.2862432316,0.0812135347|C,-6.3585946577,-1.0863371152,0.246924 5331|C,-5.2830772969,-1.9935969156,0.1768098207|C,-3.9843254341,-1.544 6701114,-0.0537374721|H,-7.3447528933,1.7520299432,-0.9188806121|H,-2. 7249061706,0.1779951645,-0.3994986144|H,-4.5999942995,1.7925938266,-0. 286926816|C,-7.1839285476,1.3400900111,0.1013527563|C,-7.716576567,-1. 6356509684,0.5219336585|H,-5.4688167606,-3.059215748,0.3013707844|H,-3 .1625191975,-2.2568488393,-0.1077313519|H,-7.8386987645,-1.7993520758, 1.6125346719|S,-9.0717378004,-0.5443412534,-0.0219050084|O,-9.04865188 87,-0.5063580964,-1.485266007|O,-8.446044884,0.8950900631,0.5972197474 |H,-7.8473815842,-2.6268238613,0.0439903797|H,-6.9367783268,2.16884347 76,0.7988242929||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD =6.208e-009|RMSF=2.160e-005|Dipole=0.4991725,-0.3967387,1.0718332|PG=C 01 [X(C8H8O2S1)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 18 16:36:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7377502973,-0.176528421,-0.2184696052 C,0,-4.7951774595,0.7287930483,-0.1528628725 C,0,-6.1093418397,0.2862432316,0.0812135347 C,0,-6.3585946577,-1.0863371152,0.2469245331 C,0,-5.2830772969,-1.9935969156,0.1768098207 C,0,-3.9843254341,-1.5446701114,-0.0537374721 H,0,-7.3447528933,1.7520299432,-0.9188806121 H,0,-2.7249061706,0.1779951645,-0.3994986144 H,0,-4.5999942995,1.7925938266,-0.286926816 C,0,-7.1839285476,1.3400900111,0.1013527563 C,0,-7.716576567,-1.6356509684,0.5219336585 H,0,-5.4688167606,-3.059215748,0.3013707844 H,0,-3.1625191975,-2.2568488393,-0.1077313519 H,0,-7.8386987645,-1.7993520758,1.6125346719 S,0,-9.0717378004,-0.5443412534,-0.0219050084 O,0,-9.0486518887,-0.5063580964,-1.485266007 O,0,-8.446044884,0.8950900631,0.5972197474 H,0,-7.8473815842,-2.6268238613,0.0439903797 H,0,-6.9367783268,2.1688434776,0.7988242929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.112 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.4272 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.111 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.823 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1081 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7163 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1589 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1246 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8288 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5006 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6704 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5314 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6817 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7661 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2013 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9228 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8656 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8193 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6258 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5547 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9026 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0313 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.066 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.5086 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 114.6882 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 111.8288 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.8421 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 109.3794 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 102.1922 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.6343 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.6801 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.954 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.4416 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 106.1992 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 108.605 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 107.5777 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 97.2141 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.8035 calculate D2E/DX2 analytically ! ! A34 A(10,17,15) 117.805 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1965 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6737 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9589 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1709 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1063 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7713 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.951 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0734 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1882 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.5937 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6818 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2763 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0894 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.8961 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.3756 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8178 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 69.6183 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -168.2416 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -52.4865 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -108.7128 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 13.4272 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 129.1824 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0018 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8231 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.8688 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.3099 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -97.047 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 23.2149 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 145.9657 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 81.7748 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -157.9634 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -35.2126 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0098 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.8677 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.8313 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0463 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -48.5235 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,15) 75.0524 calculate D2E/DX2 analytically ! ! D39 D(19,10,17,15) -169.7224 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) 67.8158 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -45.6576 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) -170.6925 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) 75.834 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,16) -56.2167 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -169.6901 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 60.9826 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,10) -50.6789 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.737750 -0.176528 -0.218470 2 6 0 -4.795177 0.728793 -0.152863 3 6 0 -6.109342 0.286243 0.081214 4 6 0 -6.358595 -1.086337 0.246925 5 6 0 -5.283077 -1.993597 0.176810 6 6 0 -3.984325 -1.544670 -0.053737 7 1 0 -7.344753 1.752030 -0.918881 8 1 0 -2.724906 0.177995 -0.399499 9 1 0 -4.599994 1.792594 -0.286927 10 6 0 -7.183929 1.340090 0.101353 11 6 0 -7.716577 -1.635651 0.521934 12 1 0 -5.468817 -3.059216 0.301371 13 1 0 -3.162519 -2.256849 -0.107731 14 1 0 -7.838699 -1.799352 1.612535 15 16 0 -9.071738 -0.544341 -0.021905 16 8 0 -9.048652 -0.506358 -1.485266 17 8 0 -8.446045 0.895090 0.597220 18 1 0 -7.847382 -2.626824 0.043990 19 1 0 -6.936778 2.168843 0.798824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393579 0.000000 3 C 2.434833 1.406297 0.000000 4 C 2.813036 2.428745 1.404836 0.000000 5 C 2.417854 2.785343 2.426834 1.408820 0.000000 6 C 1.399910 2.415769 2.808229 2.436723 1.393357 7 H 4.149745 2.852040 2.162165 3.223032 4.413702 8 H 1.088261 2.156439 3.420118 3.901294 3.404730 9 H 2.150719 1.089836 2.163966 3.415540 3.875164 10 C 3.778698 2.478798 1.505236 2.567083 3.838281 11 C 4.302127 3.818445 2.543839 1.490467 2.483778 12 H 3.402457 3.874162 3.413332 2.164929 1.088833 13 H 2.161223 3.403185 3.897022 3.422101 2.155698 14 H 4.775344 4.332571 3.112126 2.136350 2.937727 15 S 5.350266 4.463966 3.078359 2.779780 4.061253 16 O 5.469848 4.625250 3.423685 3.251656 4.376520 17 O 4.897117 3.730833 2.469238 2.899346 4.304140 18 H 4.791858 4.540360 3.392363 2.151922 2.644669 19 H 4.095050 2.750620 2.178027 3.351879 4.521896 6 7 8 9 10 6 C 0.000000 7 H 4.786353 0.000000 8 H 2.161773 4.908190 0.000000 9 H 3.401581 2.816862 2.477006 0.000000 10 C 4.310841 1.111951 4.635105 2.651837 0.000000 11 C 3.777482 3.700078 5.390280 4.703212 3.052153 12 H 2.150271 5.306245 4.301139 4.963970 4.726046 13 H 1.088797 5.849799 2.491004 4.300748 5.399391 14 H 4.206842 4.389118 5.840296 5.196079 3.545207 15 S 5.184924 3.010044 6.398954 5.052523 2.670224 16 O 5.364212 2.885200 6.452673 5.148956 3.066582 17 O 5.126706 2.060522 5.851419 4.047139 1.427181 18 H 4.012955 4.511554 5.856914 5.494204 4.022420 19 H 4.820168 1.814025 4.810335 2.604031 1.111027 11 12 13 14 15 11 C 0.000000 12 H 2.669758 0.000000 13 H 4.639160 2.475917 0.000000 14 H 1.109560 2.987097 5.003526 0.000000 15 S 1.822959 4.405694 6.152960 2.401423 0.000000 16 O 2.660560 4.745985 6.293519 3.568219 1.464036 17 O 2.634851 4.958624 6.192521 2.942746 1.687237 18 H 1.108135 2.431209 4.701897 1.773448 2.416635 19 H 3.893447 5.452978 5.886733 4.149959 3.548665 16 17 18 19 16 O 0.000000 17 O 2.581461 0.000000 18 H 2.877160 3.615016 0.000000 19 H 4.102899 1.985190 4.939372 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059476 0.528472 -0.272184 2 6 0 1.917854 1.319745 -0.159709 3 6 0 0.662724 0.741199 0.100294 4 6 0 0.559088 -0.652382 0.244358 5 6 0 1.718767 -1.443656 0.126854 6 6 0 2.958024 -0.860404 -0.129078 7 1 0 -0.743432 2.090630 -0.836040 8 1 0 4.025438 0.987748 -0.472918 9 1 0 2.000005 2.400127 -0.277046 10 6 0 -0.512359 1.679251 0.170840 11 6 0 -0.727591 -1.342318 0.544248 12 1 0 1.645918 -2.524713 0.234404 13 1 0 3.846050 -1.483848 -0.219672 14 1 0 -0.801086 -1.536945 1.634130 15 16 0 -2.201678 -0.385666 0.059414 16 8 0 -2.224594 -0.319588 -1.402950 17 8 0 -1.707967 1.098943 0.691042 18 1 0 -0.770675 -2.333039 0.049697 19 1 0 -0.330774 2.516418 0.878342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486196 0.7369821 0.6156353 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.781571325234 0.998667245489 -0.514352348725 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.624219146055 2.493956598603 -0.301806546216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.252365949793 1.400663332463 0.189528904429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.056524143217 -1.232824001858 0.461769921605 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.247998354026 -2.728113748757 0.239720198234 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.589855926409 -1.625927800887 -0.243922983329 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.404883127701 3.950718457915 -1.579886147395 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.606975080540 1.866573450325 -0.893685765805 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.779462168080 4.535582427804 -0.523541144818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.968217518042 3.173323585473 0.322840923243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.374948370509 -2.536613882471 1.028480036414 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.110335083012 -4.771015519309 0.442958895645 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.267982084025 -2.804065403121 -0.415119087637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.513832791073 -2.904404560655 3.088057484831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -4.160568819403 -0.728803535363 0.112276192308 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.203874088752 -0.603933764269 -2.651192010359 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.227590157475 2.076701488607 1.305880509175 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.456364189644 -4.408803848338 0.093914222453 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 -0.625072964084 4.755341798143 1.659825841346 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 343.1229573178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Product\ProdOpt2.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) = -0.780082368403E-01 A.U. after 2 cycles NFock= 1 Conv=0.86D-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=3.79D-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=2.39D-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=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-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=2.08D-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 -- -1.16457 -1.10358 -1.06583 -1.00318 -0.98082 Alpha occ. eigenvalues -- -0.92040 -0.86110 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54549 -0.53533 -0.52653 -0.51514 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39669 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00404 0.00549 0.01027 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11160 0.12329 0.13721 0.16164 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23399 0.26676 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16457 -1.10358 -1.06583 -1.00318 -0.98082 1 1 C 1S 0.02336 0.33006 -0.15130 -0.27936 0.21830 2 1PX -0.01521 -0.11705 0.02936 0.05481 0.04723 3 1PY -0.00478 -0.05081 0.03495 -0.03732 -0.14178 4 1PZ 0.00272 0.02394 -0.00789 -0.00546 0.00560 5 2 C 1S 0.04283 0.35055 -0.06837 -0.31490 -0.17509 6 1PX -0.02223 -0.02266 -0.05804 -0.03068 0.18253 7 1PY -0.01754 -0.12443 0.04705 0.02034 -0.03980 8 1PZ 0.00426 0.01579 0.00583 0.00341 -0.02527 9 3 C 1S 0.13483 0.37696 0.08394 -0.08717 -0.40039 10 1PX -0.04685 0.08878 -0.12514 -0.08309 0.03698 11 1PY -0.02769 -0.06020 0.06368 -0.18460 -0.07269 12 1PZ 0.00420 -0.00776 0.01761 0.03351 0.00506 13 4 C 1S 0.15958 0.36000 -0.04328 0.37761 -0.14117 14 1PX -0.05298 0.10722 -0.06747 -0.08005 0.09556 15 1PY 0.01737 0.05703 0.05010 -0.14389 -0.13091 16 1PZ -0.00121 -0.01816 0.01157 0.03332 -0.00318 17 5 C 1S 0.05642 0.33989 -0.14651 0.22403 0.23054 18 1PX -0.02785 0.00078 -0.02542 -0.14495 0.14620 19 1PY 0.02137 0.12818 -0.03648 -0.00811 0.01163 20 1PZ 0.00121 -0.01065 0.00838 0.02600 -0.02455 21 6 C 1S 0.02553 0.32918 -0.16867 -0.08294 0.39494 22 1PX -0.01646 -0.10606 0.03762 -0.05668 -0.02482 23 1PY 0.00579 0.07178 -0.02725 -0.10690 0.01225 24 1PZ 0.00192 0.01121 -0.00360 0.01930 0.00331 25 7 H 1S 0.06369 0.05320 0.13148 -0.08099 -0.11104 26 8 H 1S 0.00439 0.09411 -0.04931 -0.11146 0.08988 27 9 H 1S 0.01294 0.10548 -0.00929 -0.13638 -0.09340 28 10 C 1S 0.15980 0.14886 0.36711 -0.17341 -0.25617 29 1PX -0.05353 0.05724 -0.13874 -0.01003 -0.20524 30 1PY -0.07905 -0.04144 -0.08324 -0.02404 -0.00147 31 1PZ 0.00713 0.00310 0.06316 0.00168 0.04557 32 11 C 1S 0.22080 0.08671 -0.01504 0.45332 -0.10467 33 1PX -0.04332 0.08732 0.00320 0.09114 -0.03332 34 1PY 0.07359 0.02216 0.02649 0.01804 -0.02465 35 1PZ -0.04489 0.00091 0.02279 -0.00236 0.01043 36 12 H 1S 0.01988 0.09966 -0.04913 0.11598 0.09267 37 13 H 1S 0.00509 0.09405 -0.05569 -0.03067 0.16651 38 14 H 1S 0.07419 0.03831 0.00242 0.19826 -0.03812 39 15 S 1S 0.57490 -0.13895 -0.09921 0.05078 0.06383 40 1PX 0.13593 0.02075 0.06340 0.10840 -0.00653 41 1PY 0.07361 -0.00675 0.12821 -0.07527 0.11868 42 1PZ -0.20556 0.10460 0.20836 0.14436 0.06379 43 1D 0 0.05184 -0.02763 -0.05178 -0.03490 -0.00943 44 1D+1 0.01467 -0.00180 0.00191 0.00675 0.00253 45 1D-1 0.00303 -0.00015 0.01001 0.00014 0.01584 46 1D+2 -0.00667 0.00363 -0.00979 0.00604 -0.01818 47 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01173 48 16 O 1S 0.47680 -0.21005 -0.35822 -0.24812 -0.06454 49 1PX 0.03141 0.00186 0.00818 0.01975 -0.00556 50 1PY -0.00248 0.00488 0.03214 -0.01377 0.02038 51 1PZ 0.27572 -0.09665 -0.13310 -0.05800 -0.00459 52 17 O 1S 0.31777 0.03087 0.63197 -0.07059 0.41987 53 1PX 0.04872 0.05266 0.17332 -0.04223 -0.06529 54 1PY -0.10250 0.02507 0.02509 -0.06973 -0.07063 55 1PZ -0.11080 0.00216 -0.09444 0.03231 -0.02648 56 18 H 1S 0.08061 0.03202 -0.02513 0.19622 -0.03729 57 19 H 1S 0.04354 0.05948 0.13822 -0.08631 -0.11714 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86110 -0.81017 -0.78518 -0.70603 1 1 C 1S -0.30390 0.20408 -0.19994 -0.18949 -0.19939 2 1PX 0.04542 0.12796 0.01361 -0.14629 -0.07447 3 1PY -0.14225 -0.12142 -0.18582 0.18246 -0.14808 4 1PZ 0.00549 -0.00979 0.01322 0.00670 0.03110 5 2 C 1S -0.30933 -0.14318 -0.11102 0.32575 0.10961 6 1PX -0.13410 0.09449 -0.22513 -0.03816 -0.24273 7 1PY 0.01748 0.04455 -0.01647 0.17716 0.00783 8 1PZ 0.01979 -0.02021 0.03309 -0.01076 0.05332 9 3 C 1S 0.03924 -0.16138 0.23348 -0.15108 0.17303 10 1PX -0.12423 -0.18609 -0.04465 0.16048 0.14679 11 1PY -0.01199 0.16716 0.06168 0.30386 0.07634 12 1PZ 0.02027 0.01273 -0.01567 -0.05691 0.00952 13 4 C 1S 0.09518 -0.20251 -0.15170 -0.24699 -0.13559 14 1PX 0.15676 -0.17953 0.01729 0.10855 -0.12448 15 1PY -0.02410 -0.10231 0.20909 -0.26035 0.11078 16 1PZ -0.02600 0.03987 -0.03575 0.00274 0.04653 17 5 C 1S 0.35181 -0.09072 -0.01114 0.33026 -0.15379 18 1PX 0.04399 0.14604 0.23189 0.05522 0.21926 19 1PY 0.00382 -0.06534 0.01929 -0.17908 -0.00438 20 1PZ -0.00778 -0.01801 -0.04315 0.00648 -0.02358 21 6 C 1S 0.15426 0.27745 0.24157 -0.07826 0.20994 22 1PX -0.10783 0.12867 0.00818 -0.17038 0.08499 23 1PY -0.17452 0.04816 -0.11572 -0.22934 -0.11946 24 1PZ 0.03355 -0.02526 0.00830 0.04833 0.00195 25 7 H 1S 0.11734 0.17851 0.01146 0.06192 -0.18254 26 8 H 1S -0.14865 0.12896 -0.12962 -0.11670 -0.17519 27 9 H 1S -0.13637 -0.03099 -0.07231 0.25043 0.03920 28 10 C 1S 0.26724 0.36151 0.00288 0.05394 -0.19463 29 1PX -0.02472 0.00762 0.20675 0.02031 0.03684 30 1PY 0.02921 0.09680 -0.06649 0.12564 -0.10097 31 1PZ 0.01279 -0.00902 -0.09347 -0.02364 0.12221 32 11 C 1S -0.26761 0.31442 -0.13764 0.06775 0.23355 33 1PX 0.10362 -0.08407 -0.19900 -0.10282 -0.03266 34 1PY -0.01935 -0.06453 0.11158 -0.13229 -0.14134 35 1PZ -0.02038 0.02011 -0.01185 0.01814 0.11095 36 12 H 1S 0.15438 -0.00738 -0.02914 0.25348 -0.07622 37 13 H 1S 0.07445 0.17056 0.15006 -0.04162 0.18229 38 14 H 1S -0.13194 0.16040 -0.07203 0.05885 0.19167 39 15 S 1S -0.23111 0.01711 0.36659 0.12658 -0.27005 40 1PX -0.10931 0.07923 0.05863 -0.00424 0.01582 41 1PY 0.00994 -0.18427 0.05603 -0.02316 -0.07825 42 1PZ -0.17822 0.00194 0.13372 0.03990 0.01470 43 1D 0 0.03624 -0.00857 -0.02632 -0.00559 0.00675 44 1D+1 -0.01159 0.00265 0.00682 0.00200 0.00784 45 1D-1 -0.01081 -0.02525 0.01417 0.00081 0.00017 46 1D+2 0.00791 0.02108 -0.01240 -0.00873 0.00269 47 1D-2 0.01016 -0.02356 0.00515 -0.00660 -0.01473 48 16 O 1S 0.29075 -0.06043 -0.34084 -0.09742 0.30251 49 1PX -0.02054 0.02327 0.01829 -0.00441 -0.00849 50 1PY 0.00571 -0.03953 0.01444 -0.01008 -0.03458 51 1PZ 0.00464 -0.00239 0.09482 0.03717 -0.17967 52 17 O 1S -0.05562 -0.26157 -0.17266 0.02039 0.22708 53 1PX 0.13416 0.17682 -0.12972 -0.05773 -0.00510 54 1PY 0.18883 0.14539 -0.27959 -0.01300 0.07411 55 1PZ -0.02181 -0.01927 -0.03756 -0.00463 0.16477 56 18 H 1S -0.10372 0.16863 -0.11284 0.10004 0.15515 57 19 H 1S 0.12795 0.19476 -0.03866 0.07554 -0.08696 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57238 1 1 C 1S -0.05382 -0.01543 0.08236 -0.14413 -0.08702 2 1PX -0.27354 0.04989 0.25851 0.05959 -0.13671 3 1PY -0.09290 0.24803 -0.06090 -0.10839 0.02854 4 1PZ 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0.00000 41 42 43 44 45 41 1PY 0.76781 42 1PZ 0.00000 0.78729 43 1D 0 0.00000 0.00000 0.08239 44 1D+1 0.00000 0.00000 0.00000 0.10891 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10136 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02252 47 1D-2 0.00000 0.03921 48 16 O 1S 0.00000 0.00000 1.88527 49 1PX 0.00000 0.00000 0.00000 1.77381 50 1PY 0.00000 0.00000 0.00000 0.00000 1.70569 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.32684 52 17 O 1S 0.00000 1.86812 53 1PX 0.00000 0.00000 1.47853 54 1PY 0.00000 0.00000 0.00000 1.52035 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.70524 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 0.80712 57 19 H 1S 0.00000 0.84479 Gross orbital populations: 1 1 1 C 1S 1.10438 2 1PX 1.04547 3 1PY 0.99290 4 1PZ 1.01526 5 2 C 1S 1.10518 6 1PX 0.97016 7 1PY 1.06470 8 1PZ 1.00211 9 3 C 1S 1.10259 10 1PX 0.97857 11 1PY 0.98097 12 1PZ 1.03070 13 4 C 1S 1.07825 14 1PX 0.91971 15 1PY 0.93782 16 1PZ 0.96114 17 5 C 1S 1.10918 18 1PX 0.98328 19 1PY 1.07185 20 1PZ 1.03694 21 6 C 1S 1.10460 22 1PX 1.02898 23 1PY 1.00157 24 1PZ 0.98388 25 7 H 1S 0.85289 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09746 29 1PX 0.82932 30 1PY 0.99122 31 1PZ 1.10142 32 11 C 1S 1.13369 33 1PX 1.11263 34 1PY 1.16923 35 1PZ 1.19143 36 12 H 1S 0.84792 37 13 H 1S 0.85440 38 14 H 1S 0.80516 39 15 S 1S 1.83090 40 1PX 1.04368 41 1PY 0.76781 42 1PZ 0.78729 43 1D 0 0.08239 44 1D+1 0.10891 45 1D-1 0.10136 46 1D+2 0.02252 47 1D-2 0.03921 48 16 O 1S 1.88527 49 1PX 1.77381 50 1PY 1.70569 51 1PZ 1.32684 52 17 O 1S 1.86812 53 1PX 1.47853 54 1PY 1.52035 55 1PZ 1.70524 56 18 H 1S 0.80712 57 19 H 1S 0.84479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158013 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896926 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201243 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852889 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852359 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019431 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805158 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784077 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691607 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572243 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807120 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.844786 Mulliken charges: 1 1 C -0.158013 2 C -0.142164 3 C -0.092835 4 C 0.103074 5 C -0.201243 6 C -0.119030 7 H 0.147111 8 H 0.149183 9 H 0.147641 10 C -0.019431 11 C -0.606979 12 H 0.152076 13 H 0.145600 14 H 0.194842 15 S 1.215923 16 O -0.691607 17 O -0.572243 18 H 0.192880 19 H 0.155214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008830 2 C 0.005477 3 C -0.092835 4 C 0.103074 5 C -0.049167 6 C 0.026570 10 C 0.282894 11 C -0.219256 15 S 1.215923 16 O -0.691607 17 O -0.572243 APT charges: 1 1 C -0.241834 2 C -0.124457 3 C -0.109767 4 C 0.192396 5 C -0.242750 6 C -0.133440 7 H 0.113377 8 H 0.188375 9 H 0.170481 10 C 0.083879 11 C -0.813791 12 H 0.178512 13 H 0.180706 14 H 0.200793 15 S 1.564350 16 O -0.775185 17 O -0.781193 18 H 0.217858 19 H 0.131702 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053460 2 C 0.046024 3 C -0.109767 4 C 0.192396 5 C -0.064238 6 C 0.047267 10 C 0.328958 11 C -0.395140 15 S 1.564350 16 O -0.775185 17 O -0.781193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4424 Y= -0.9217 Z= 2.6681 Tot= 3.1700 N-N= 3.431229573178D+02 E-N=-6.145764910310D+02 KE=-3.440782535118D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164572 -0.938738 2 O -1.103582 -1.088997 3 O -1.065827 -0.917307 4 O -1.003183 -0.996248 5 O -0.980817 -0.942776 6 O -0.920405 -0.884436 7 O -0.861100 -0.837759 8 O -0.810167 -0.726943 9 O -0.785175 -0.775386 10 O -0.706035 -0.673634 11 O -0.649445 -0.581840 12 O -0.616402 -0.549618 13 O -0.590195 -0.545527 14 O -0.587719 -0.554582 15 O -0.572384 -0.572021 16 O -0.545487 -0.494929 17 O -0.535334 -0.463276 18 O -0.526535 -0.505376 19 O -0.515145 -0.451769 20 O -0.487811 -0.437014 21 O -0.474610 -0.430572 22 O -0.468025 -0.414976 23 O -0.450892 -0.407824 24 O -0.445689 -0.378108 25 O -0.409658 -0.292036 26 O -0.396690 -0.290070 27 O -0.359022 -0.392919 28 O -0.348024 -0.387013 29 O -0.328878 -0.272221 30 V 0.004044 -0.286033 31 V 0.005491 -0.279947 32 V 0.010269 -0.112244 33 V 0.026766 -0.144413 34 V 0.049459 -0.127060 35 V 0.090076 -0.244025 36 V 0.111605 -0.130428 37 V 0.123290 -0.211541 38 V 0.137211 -0.203376 39 V 0.161640 -0.226206 40 V 0.170554 -0.208455 41 V 0.174434 -0.172382 42 V 0.178263 -0.223121 43 V 0.180088 -0.226225 44 V 0.185534 -0.201768 45 V 0.192961 -0.249428 46 V 0.200420 -0.249353 47 V 0.202209 -0.237131 48 V 0.206766 -0.196484 49 V 0.209258 -0.238078 50 V 0.210868 -0.180468 51 V 0.216951 -0.144628 52 V 0.220321 -0.229984 53 V 0.222539 -0.228577 54 V 0.226299 -0.190819 55 V 0.228756 -0.122968 56 V 0.233994 -0.106276 57 V 0.266761 -0.032242 Total kinetic energy from orbitals=-3.440782535118D+01 Exact polarizability: 119.836 -0.596 102.531 -1.177 -0.673 50.097 Approx polarizability: 87.920 0.839 93.855 -2.999 -0.603 44.297 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 --- -0.8225 -0.3008 -0.1211 0.2682 1.3292 1.6983 Low frequencies --- 27.9590 97.2370 141.2866 Diagonal vibrational polarizability: 183.8516696 48.8481224 58.8766363 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 -- 27.9583 97.2370 141.2866 Red. masses -- 4.1150 5.3595 2.9716 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6943 9.0566 11.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.14 0.06 0.00 0.14 0.02 -0.01 -0.09 2 6 0.04 0.01 0.03 0.09 0.03 0.24 0.02 -0.01 -0.09 3 6 0.02 -0.01 -0.09 0.05 0.04 0.08 0.03 0.01 0.02 4 6 0.03 -0.01 -0.09 0.01 0.03 -0.05 0.03 0.01 0.03 5 6 0.05 0.01 0.02 -0.04 -0.01 -0.22 0.04 0.02 0.11 6 6 0.07 0.03 0.13 -0.01 -0.02 -0.14 0.04 0.00 0.07 7 1 -0.09 -0.24 -0.26 0.20 0.10 -0.02 0.17 0.39 0.34 8 1 0.07 0.04 0.22 0.09 0.00 0.27 0.00 -0.02 -0.19 9 1 0.03 0.01 0.03 0.14 0.05 0.42 0.01 -0.02 -0.18 10 6 0.00 -0.04 -0.19 0.06 0.05 -0.01 0.08 0.05 0.22 11 6 0.02 -0.06 -0.21 0.01 0.07 0.06 0.01 -0.01 -0.11 12 1 0.06 0.01 0.02 -0.09 -0.02 -0.41 0.05 0.03 0.21 13 1 0.09 0.04 0.22 -0.05 -0.05 -0.29 0.05 0.01 0.15 14 1 0.07 -0.31 -0.25 0.07 0.17 0.08 -0.04 -0.16 -0.14 15 16 -0.03 0.00 0.08 -0.01 0.02 0.03 -0.01 0.02 -0.03 16 8 -0.25 0.06 0.08 -0.14 -0.29 0.03 -0.18 -0.11 -0.03 17 8 0.08 -0.01 0.02 -0.03 0.10 -0.19 -0.02 0.01 -0.06 18 1 0.01 0.05 -0.43 -0.02 0.02 0.16 0.03 0.06 -0.25 19 1 0.01 0.11 -0.37 0.00 0.03 0.04 0.10 -0.19 0.50 4 5 6 A A A Frequencies -- 225.5136 254.8942 294.3810 Red. masses -- 3.1030 3.3808 7.3370 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3578 3.3065 19.6144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 2 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 3 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 4 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 5 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 6 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 7 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 8 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 9 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 10 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 11 6 0.00 -0.03 -0.04 0.02 0.13 0.16 -0.04 0.08 -0.09 12 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 13 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 14 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 15 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 16 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 17 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 18 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 19 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.08 0.23 -0.21 7 8 9 A A A Frequencies -- 338.9784 393.0202 410.0596 Red. masses -- 5.8818 9.0017 2.4860 Frc consts -- 0.3982 0.8192 0.2463 IR Inten -- 20.3398 26.3144 12.0892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.01 0.20 -0.05 -0.11 0.03 0.00 0.03 2 6 -0.11 -0.02 0.02 0.20 -0.03 0.02 0.00 -0.01 -0.15 3 6 -0.01 -0.21 0.03 0.12 0.04 0.00 0.05 0.03 0.20 4 6 0.03 -0.22 0.02 0.09 0.05 -0.13 0.03 0.03 0.18 5 6 0.15 -0.05 -0.01 0.13 0.05 0.00 -0.02 0.00 -0.16 6 6 0.09 0.14 -0.02 0.19 -0.04 0.02 0.02 0.00 0.06 7 1 0.04 -0.26 -0.07 -0.09 -0.24 0.01 0.05 -0.26 -0.12 8 1 -0.08 0.26 -0.02 0.18 -0.07 -0.24 0.03 -0.01 0.05 9 1 -0.28 -0.01 0.05 0.25 -0.03 0.11 -0.06 -0.05 -0.54 10 6 0.07 -0.13 -0.01 -0.09 -0.17 0.05 -0.01 -0.03 0.00 11 6 -0.10 0.00 0.05 -0.02 0.20 -0.10 0.00 0.00 0.00 12 1 0.32 -0.06 -0.03 0.10 0.06 0.09 -0.09 -0.04 -0.55 13 1 0.16 0.24 -0.04 0.17 -0.08 0.13 0.02 0.00 0.12 14 1 -0.18 0.19 0.08 0.12 0.14 -0.10 -0.11 -0.19 -0.05 15 16 -0.07 0.19 -0.06 -0.31 0.01 0.07 -0.01 0.00 -0.01 16 8 -0.02 -0.16 -0.08 0.22 -0.02 0.04 -0.01 0.00 -0.01 17 8 0.09 0.02 0.16 -0.25 -0.01 0.01 -0.02 0.00 0.00 18 1 -0.26 -0.04 0.18 -0.07 0.24 -0.19 0.06 0.08 -0.18 19 1 0.20 -0.02 -0.18 -0.16 -0.14 0.03 -0.12 0.14 -0.17 10 11 12 A A A Frequencies -- 437.0454 454.8166 568.7232 Red. masses -- 6.2572 2.6997 6.2541 Frc consts -- 0.7042 0.3290 1.1918 IR Inten -- 21.7392 1.4297 1.5812 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 0.07 0.05 -0.02 0.19 -0.25 0.03 0.08 2 6 0.07 0.07 -0.06 -0.01 -0.04 -0.09 -0.04 0.29 -0.06 3 6 0.11 -0.05 -0.06 -0.04 0.00 -0.12 0.14 -0.01 0.03 4 6 -0.14 -0.02 0.12 0.06 0.02 0.13 0.18 0.00 -0.05 5 6 -0.08 0.10 0.03 0.06 0.01 0.08 -0.03 -0.31 0.07 6 6 -0.11 0.14 -0.08 0.02 -0.05 -0.19 -0.22 -0.02 0.00 7 1 0.28 0.24 0.08 -0.14 0.09 0.07 0.14 -0.18 -0.01 8 1 0.15 0.09 0.24 0.10 0.04 0.56 -0.14 -0.14 0.14 9 1 -0.05 0.07 -0.12 0.00 -0.06 -0.23 -0.06 0.26 -0.17 10 6 0.21 -0.03 -0.02 -0.06 -0.01 0.00 0.08 -0.16 0.02 11 6 -0.16 -0.11 0.05 0.03 0.03 0.00 0.10 0.21 -0.10 12 1 0.02 0.09 0.02 0.04 0.02 0.19 -0.05 -0.28 0.11 13 1 -0.17 0.06 -0.25 -0.04 -0.08 -0.57 -0.09 0.17 -0.13 14 1 -0.19 -0.27 0.01 -0.06 -0.13 -0.04 0.16 0.22 -0.09 15 16 -0.16 -0.06 0.04 0.00 0.02 -0.01 -0.01 0.01 0.03 16 8 0.09 0.07 0.04 -0.01 -0.01 -0.02 0.03 0.00 0.03 17 8 0.22 -0.13 -0.17 -0.07 0.01 0.05 0.01 -0.06 -0.06 18 1 -0.08 -0.04 -0.09 0.07 0.10 -0.16 0.06 0.21 -0.12 19 1 0.16 -0.22 0.25 0.02 -0.08 0.07 0.02 -0.15 0.03 13 14 15 A A A Frequencies -- 613.9274 639.1885 663.1954 Red. masses -- 6.2168 3.4190 5.8253 Frc consts -- 1.3805 0.8230 1.5096 IR Inten -- 36.0451 26.2156 68.2218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 0.02 -0.01 0.00 0.08 0.05 -0.02 0.05 2 6 -0.18 -0.07 0.07 -0.05 -0.05 -0.07 -0.02 -0.07 -0.05 3 6 -0.17 0.06 0.02 0.00 0.02 0.22 -0.01 0.04 0.19 4 6 0.14 0.03 0.09 -0.03 -0.03 -0.19 -0.08 0.00 -0.19 5 6 0.15 -0.04 -0.05 0.03 0.01 0.08 -0.02 0.10 0.06 6 6 0.20 -0.12 0.01 0.02 -0.01 -0.08 0.02 0.00 -0.06 7 1 -0.03 0.48 0.05 0.19 -0.14 -0.10 -0.03 -0.23 -0.06 8 1 -0.30 0.09 -0.10 -0.01 0.06 0.20 0.04 0.04 0.13 9 1 -0.07 -0.08 0.04 -0.10 -0.07 -0.39 -0.05 -0.09 -0.32 10 6 -0.03 0.24 -0.07 0.06 0.12 0.04 -0.08 -0.08 0.03 11 6 0.08 0.08 -0.01 -0.03 0.00 -0.10 -0.01 -0.03 -0.02 12 1 0.02 -0.05 -0.24 0.09 0.04 0.36 0.01 0.12 0.34 13 1 0.28 0.02 -0.01 0.00 -0.01 -0.22 -0.05 -0.09 -0.12 14 1 0.05 0.07 -0.02 0.11 0.34 0.00 0.12 0.21 0.04 15 16 -0.13 0.02 0.02 -0.05 -0.10 -0.01 0.09 0.18 0.05 16 8 0.05 0.02 0.02 0.02 -0.01 0.00 0.00 0.01 0.05 17 8 0.21 -0.17 -0.10 0.07 0.14 0.04 -0.03 -0.32 -0.17 18 1 0.12 0.12 -0.07 -0.06 -0.15 0.23 -0.17 -0.10 0.20 19 1 -0.13 0.07 0.18 0.00 0.32 -0.19 -0.46 -0.01 0.02 16 17 18 A A A Frequencies -- 746.9513 792.7526 828.0784 Red. masses -- 4.9295 1.2671 4.6009 Frc consts -- 1.6204 0.4692 1.8588 IR Inten -- 22.7718 47.8538 13.0769 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 2 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 3 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 4 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 5 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 6 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 7 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 8 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 9 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 10 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 11 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 12 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 13 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 14 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 15 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 16 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 17 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 18 1 -0.22 0.32 -0.16 0.01 -0.15 0.17 0.02 0.04 -0.07 19 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 20 21 A A A Frequencies -- 854.8246 873.4454 897.4903 Red. masses -- 1.9699 2.7139 1.4064 Frc consts -- 0.8481 1.2199 0.6675 IR Inten -- 41.2299 16.6464 10.1453 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 -0.03 2 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 -0.02 -0.01 -0.09 3 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 4 6 0.00 0.02 -0.09 0.02 0.09 0.05 -0.01 -0.01 -0.05 5 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 0.02 -0.01 0.09 6 6 -0.06 0.04 0.02 -0.10 0.03 0.01 0.02 0.01 0.06 7 1 0.04 0.00 0.00 0.12 -0.08 -0.01 0.04 -0.19 -0.05 8 1 -0.03 0.03 -0.31 0.03 0.08 0.26 0.03 0.02 0.18 9 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.32 0.09 0.05 0.53 10 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 0.06 11 6 0.10 0.10 0.15 0.22 -0.03 -0.11 -0.02 0.02 0.05 12 1 0.00 0.02 0.20 -0.19 0.07 -0.25 -0.06 -0.06 -0.51 13 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.06 -0.05 -0.02 -0.43 14 1 0.38 -0.47 0.03 0.22 0.38 -0.02 0.12 -0.18 0.02 15 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 -0.02 0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 17 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 -0.02 18 1 0.02 0.33 -0.40 0.43 -0.16 0.22 -0.12 0.10 -0.11 19 1 0.05 -0.04 0.01 0.16 -0.12 0.01 -0.11 0.19 -0.12 22 23 24 A A A Frequencies -- 943.8287 971.1462 984.4202 Red. masses -- 1.6090 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2862 8.7296 0.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 -0.15 2 6 0.02 0.02 0.05 0.00 0.00 -0.10 0.01 0.00 0.11 3 6 0.02 0.01 0.08 0.02 0.01 0.12 -0.01 0.00 -0.06 4 6 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.02 0.01 0.10 -0.01 -0.01 -0.09 -0.01 -0.01 -0.07 6 6 0.00 -0.01 -0.04 0.02 0.00 0.10 0.02 0.01 0.13 7 1 -0.05 0.35 0.08 -0.01 0.38 0.08 -0.01 -0.14 -0.03 8 1 0.09 0.03 0.50 0.02 -0.02 0.01 0.09 0.06 0.58 9 1 -0.03 -0.01 -0.29 0.08 0.05 0.43 -0.08 -0.05 -0.43 10 6 -0.04 -0.03 -0.11 -0.05 -0.04 -0.13 0.02 0.01 0.05 11 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.04 -0.47 0.06 0.04 0.41 0.04 0.02 0.25 13 1 0.04 0.01 0.19 -0.08 -0.05 -0.47 -0.09 -0.04 -0.52 14 1 0.17 -0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 -0.01 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.03 0.01 0.02 0.03 0.00 -0.01 -0.01 18 1 -0.15 0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 19 1 0.12 -0.29 0.22 0.10 -0.33 0.25 -0.03 0.12 -0.09 25 26 27 A A A Frequencies -- 1057.9589 1070.2411 1092.8213 Red. masses -- 2.3436 5.3094 1.7053 Frc consts -- 1.5455 3.5831 1.1999 IR Inten -- 95.7548 124.3511 39.6369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 0.05 0.00 2 6 -0.07 0.01 0.01 0.17 0.00 -0.03 0.05 0.02 -0.01 3 6 0.05 0.05 -0.03 -0.12 -0.16 0.03 -0.04 -0.05 0.00 4 6 0.06 -0.07 0.09 -0.11 0.17 0.03 -0.02 0.04 0.07 5 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 0.04 0.00 -0.03 6 6 0.02 0.07 0.00 -0.05 -0.18 0.02 -0.01 -0.05 0.01 7 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 -0.02 -0.01 0.00 8 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 9 1 0.15 -0.01 0.01 -0.40 0.05 0.06 -0.13 0.04 0.03 10 6 0.02 0.00 0.00 0.06 0.08 -0.02 -0.01 0.01 0.01 11 6 0.00 -0.01 -0.06 -0.06 0.00 -0.03 -0.01 -0.01 -0.03 12 1 0.13 0.04 0.10 -0.38 0.00 0.10 -0.16 0.03 0.10 13 1 -0.12 -0.14 0.03 0.27 0.29 -0.07 0.05 0.03 0.00 14 1 0.66 0.13 0.05 0.14 0.10 0.02 0.71 0.06 0.04 15 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 0.13 17 8 -0.01 0.00 0.00 -0.06 -0.05 0.02 0.00 0.00 0.00 18 1 -0.58 -0.05 0.08 0.17 -0.09 0.13 -0.59 0.01 0.02 19 1 -0.06 0.01 0.01 0.08 0.04 -0.03 0.07 0.04 -0.05 28 29 30 A A A Frequencies -- 1114.4670 1151.4998 1155.3815 Red. masses -- 5.7821 1.2202 1.3545 Frc consts -- 4.2312 0.9533 1.0653 IR Inten -- 37.1144 4.8448 4.0817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.02 0.01 0.00 0.00 0.08 0.05 -0.02 2 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 3 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 0.03 0.00 0.01 4 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 0.02 0.00 -0.01 5 6 -0.02 0.11 -0.01 0.00 0.04 0.00 -0.05 -0.05 0.01 6 6 -0.02 0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 -0.01 7 1 -0.26 0.10 0.00 0.59 0.07 -0.14 -0.19 -0.01 0.04 8 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 -0.16 0.52 -0.02 9 1 0.07 -0.01 0.03 -0.28 0.07 0.01 -0.39 0.09 0.06 10 6 0.33 0.26 -0.15 0.00 0.04 -0.03 0.02 0.02 0.00 11 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 -0.01 0.01 12 1 0.24 0.07 -0.05 0.03 0.03 -0.02 -0.48 -0.02 0.08 13 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 -0.17 -0.40 0.06 14 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 -0.09 0.01 0.00 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 -0.01 -0.01 -0.01 18 1 0.03 0.10 -0.12 -0.01 0.04 -0.07 -0.02 0.00 -0.01 19 1 0.61 0.10 -0.18 -0.58 0.00 0.17 0.15 0.01 -0.04 31 32 33 A A A Frequencies -- 1162.4905 1204.4158 1235.0181 Red. masses -- 1.3674 1.1581 1.1519 Frc consts -- 1.0887 0.9898 1.0352 IR Inten -- 22.1875 39.4284 44.0800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 3 6 0.02 0.06 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 5 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 8 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 9 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 10 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 11 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 12 1 -0.27 -0.03 0.05 -0.27 0.04 0.02 0.35 -0.05 -0.05 13 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 14 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 15 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 19 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 34 35 36 A A A Frequencies -- 1242.6878 1245.3109 1275.7773 Red. masses -- 1.1661 1.2194 1.4362 Frc consts -- 1.0610 1.1142 1.3772 IR Inten -- 19.1387 4.1028 45.6945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 -0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 0.01 0.07 -0.04 0.00 4 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.05 0.01 0.01 5 6 -0.05 0.01 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 6 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.04 0.01 7 1 -0.14 0.48 0.25 0.18 0.47 0.18 -0.48 -0.03 0.10 8 1 0.04 -0.08 0.00 -0.03 0.07 0.00 -0.22 0.35 0.00 9 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 -0.20 -0.01 0.04 10 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.10 0.02 -0.02 12 1 -0.14 0.01 0.02 0.02 0.00 0.00 0.32 0.00 -0.05 13 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 0.02 0.06 -0.01 14 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 -0.24 -0.11 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.01 18 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 -0.35 -0.03 0.12 19 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 -0.41 -0.01 0.14 37 38 39 A A A Frequencies -- 1282.1336 1304.2877 1347.7378 Red. masses -- 2.0772 1.3124 4.2137 Frc consts -- 2.0118 1.3154 4.5094 IR Inten -- 32.9666 16.4747 1.8284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 2 6 0.03 0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 4 6 -0.06 -0.13 0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 5 6 -0.01 0.06 0.00 -0.06 0.00 0.01 0.14 0.11 -0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 7 1 0.06 -0.01 -0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 8 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 9 1 0.65 -0.02 -0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 10 6 -0.14 0.07 0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 11 6 0.09 0.07 -0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 12 1 -0.60 0.10 0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 13 1 0.06 0.10 -0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 14 1 -0.01 -0.10 -0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 15 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 0.09 -0.01 0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 19 1 0.09 0.04 -0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 40 41 42 A A A Frequencies -- 1477.8964 1535.4471 1645.0503 Red. masses -- 4.6876 4.9082 10.4023 Frc consts -- 6.0324 6.8177 16.5858 IR Inten -- 18.4554 35.5612 0.9553 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 -0.01 0.04 0.22 -0.03 -0.26 0.41 0.01 2 6 0.06 0.18 -0.03 -0.20 -0.04 0.04 0.34 -0.19 -0.04 3 6 -0.26 -0.05 0.05 0.17 -0.19 -0.01 -0.11 0.32 -0.01 4 6 0.24 -0.11 -0.03 0.23 0.16 -0.05 0.17 -0.44 0.01 5 6 0.00 0.18 -0.02 -0.20 0.08 0.03 -0.26 0.13 0.03 6 6 -0.20 -0.12 0.04 0.00 -0.23 0.02 0.08 -0.20 0.01 7 1 -0.06 -0.04 -0.01 -0.08 0.06 0.04 0.08 -0.05 -0.06 8 1 -0.17 0.52 -0.02 0.18 -0.15 -0.02 0.03 -0.14 0.01 9 1 -0.09 0.15 0.00 0.48 -0.09 -0.07 -0.18 -0.07 0.03 10 6 0.07 -0.01 -0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 11 6 -0.08 0.00 0.01 -0.07 -0.05 0.02 0.00 0.03 0.00 12 1 0.05 0.14 -0.02 0.49 0.01 -0.08 0.02 0.04 -0.01 13 1 0.22 0.47 -0.08 0.21 0.14 -0.05 0.07 -0.06 -0.01 14 1 0.03 -0.04 0.00 -0.07 -0.03 -0.01 0.07 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.00 0.00 -0.09 -0.02 0.03 0.20 0.00 -0.04 19 1 -0.07 -0.02 0.05 -0.11 0.05 -0.02 0.12 -0.04 0.03 43 44 45 A A A Frequencies -- 1647.5931 2647.9886 2663.5730 Red. masses -- 10.6792 1.0840 1.0861 Frc consts -- 17.0800 4.4782 4.5399 IR Inten -- 16.6804 51.2005 102.2674 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 -0.01 -0.02 0.17 -0.34 0.73 0.00 0.00 0.01 8 1 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 11 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 12 1 -0.16 0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 0.27 19 1 0.14 -0.02 -0.01 0.09 0.45 0.33 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6908 2732.1562 2747.7664 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5291 4.6096 4.7578 IR Inten -- 65.6385 102.8168 26.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -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 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.12 -0.20 0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 9 1 0.00 0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 10 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 14 1 0.00 0.00 0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 19 1 -0.15 -0.62 -0.51 0.01 0.03 0.02 0.00 0.02 0.02 49 50 51 A A A Frequencies -- 2752.4960 2757.7716 2767.3026 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.1818 206.0709 130.6034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 2 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 9 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 13 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 14 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 19 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.953782448.826322931.51009 X 0.99998 -0.00115 -0.00654 Y 0.00098 0.99966 -0.02610 Z 0.00657 0.02609 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) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14862 0.73698 0.61564 Zero-point vibrational energy 355782.1 (Joules/Mol) 85.03396 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.23 139.90 203.28 324.46 366.74 (Kelvin) 423.55 487.71 565.47 589.98 628.81 654.38 818.26 883.30 919.65 954.19 1074.70 1140.59 1191.42 1229.90 1256.69 1291.29 1357.96 1397.26 1416.36 1522.16 1539.84 1572.32 1603.47 1656.75 1662.33 1672.56 1732.88 1776.91 1787.95 1791.72 1835.56 1844.70 1876.58 1939.09 2126.36 2209.16 2366.86 2370.52 3809.86 3832.28 3901.51 3930.96 3953.42 3960.22 3967.81 3981.53 Zero-point correction= 0.135510 (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= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021699 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 5.969 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.696 Vibration 6 0.689 1.684 1.449 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137320D-45 -45.862266 -105.601770 Total V=0 0.293757D+17 16.467989 37.918945 Vib (Bot) 0.182482D-59 -59.738779 -137.553622 Vib (Bot) 1 0.740630D+01 0.869601 2.002331 Vib (Bot) 2 0.211171D+01 0.324633 0.747496 Vib (Bot) 3 0.143867D+01 0.157961 0.363719 Vib (Bot) 4 0.875077D+00 -0.057954 -0.133444 Vib (Bot) 5 0.763907D+00 -0.116959 -0.269309 Vib (Bot) 6 0.648051D+00 -0.188391 -0.433786 Vib (Bot) 7 0.548132D+00 -0.261115 -0.601240 Vib (Bot) 8 0.455809D+00 -0.341217 -0.785681 Vib (Bot) 9 0.431436D+00 -0.365084 -0.840637 Vib (Bot) 10 0.396474D+00 -0.401786 -0.925146 Vib (Bot) 11 0.375570D+00 -0.425310 -0.979312 Vib (Bot) 12 0.270957D+00 -0.567100 -1.305796 Vib (Bot) 13 0.239730D+00 -0.620277 -1.428240 Vib (V=0) 0.390369D+03 2.591476 5.967093 Vib (V=0) 1 0.792316D+01 0.898898 2.069790 Vib (V=0) 2 0.267009D+01 0.426526 0.982113 Vib (V=0) 3 0.202308D+01 0.306013 0.704621 Vib (V=0) 4 0.150785D+01 0.178358 0.410684 Vib (V=0) 5 0.141299D+01 0.150140 0.345709 Vib (V=0) 6 0.131852D+01 0.120086 0.276508 Vib (V=0) 7 0.124192D+01 0.094094 0.216660 Vib (V=0) 8 0.117658D+01 0.070622 0.162613 Vib (V=0) 9 0.116041D+01 0.064610 0.148770 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112534D+01 0.051284 0.118087 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105450D+01 0.023047 0.053067 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879020D+06 5.943999 13.686563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013157 0.000057024 -0.000003480 2 6 0.000054301 -0.000005933 -0.000008458 3 6 -0.000025643 -0.000042306 0.000003773 4 6 -0.000038574 0.000039101 0.000003097 5 6 0.000052519 -0.000015265 -0.000007456 6 6 -0.000033347 -0.000049310 0.000008193 7 1 0.000004877 -0.000001534 0.000009878 8 1 0.000004384 -0.000007126 0.000001521 9 1 -0.000007156 0.000003426 0.000001622 10 6 -0.000032722 -0.000016641 -0.000013364 11 6 0.000021265 0.000021775 -0.000010605 12 1 -0.000007007 0.000000052 0.000005058 13 1 0.000006375 0.000004828 -0.000002028 14 1 -0.000005916 0.000003688 0.000001897 15 16 -0.000013778 -0.000002847 -0.000040055 16 8 -0.000001608 0.000001604 0.000040809 17 8 0.000030212 -0.000002651 -0.000002428 18 1 0.000005340 -0.000005999 0.000000359 19 1 -0.000000364 0.000018115 0.000011668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057024 RMS 0.000021597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040774 RMS 0.000010076 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 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03426 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09104 Eigenvalues --- 0.09385 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24997 Eigenvalues --- 0.25242 0.25461 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37865 0.40876 Eigenvalues --- 0.48194 0.49692 0.52485 0.53147 0.53980 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 73.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033720 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 -0.00002 0.00000 -0.00016 -0.00016 2.63332 R2 2.64545 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65752 0.00003 0.00000 0.00017 0.00017 2.65769 R5 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R6 2.65476 -0.00003 0.00000 -0.00017 -0.00017 2.65458 R7 2.84448 0.00001 0.00000 0.00002 0.00002 2.84451 R8 2.66228 0.00003 0.00000 0.00020 0.00020 2.66248 R9 2.81657 -0.00002 0.00000 -0.00005 -0.00005 2.81652 R10 2.63306 -0.00002 0.00000 -0.00017 -0.00017 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.10128 -0.00001 0.00000 -0.00005 -0.00005 2.10124 R14 2.69698 -0.00002 0.00000 -0.00008 -0.00008 2.69690 R15 2.09954 0.00002 0.00000 0.00009 0.00009 2.09963 R16 2.09676 0.00000 0.00000 0.00003 0.00003 2.09679 R17 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R18 2.09407 0.00000 0.00000 0.00002 0.00002 2.09409 R19 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 R20 3.18842 0.00000 0.00000 0.00006 0.00006 3.18848 A1 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A2 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A3 2.09657 -0.00001 0.00000 -0.00015 -0.00015 2.09642 A4 2.10886 0.00000 0.00000 -0.00003 -0.00003 2.10883 A5 2.08568 0.00001 0.00000 0.00016 0.00016 2.08584 A6 2.08864 -0.00001 0.00000 -0.00012 -0.00012 2.08852 A7 2.08622 0.00000 0.00000 0.00004 0.00004 2.08626 A8 2.03648 0.00000 0.00000 0.00003 0.00003 2.03651 A9 2.16013 -0.00001 0.00000 -0.00006 -0.00006 2.16006 A10 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A11 2.14541 0.00000 0.00000 0.00008 0.00008 2.14548 A12 2.05714 0.00000 0.00000 -0.00007 -0.00007 2.05707 A13 2.10869 0.00000 0.00000 -0.00002 -0.00002 2.10868 A14 2.08786 -0.00001 0.00000 -0.00012 -0.00012 2.08774 A15 2.08662 0.00001 0.00000 0.00014 0.00014 2.08676 A16 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A18 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A19 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A20 2.00169 0.00000 0.00000 -0.00011 -0.00011 2.00157 A21 1.95178 0.00000 0.00000 0.00005 0.00005 1.95183 A22 1.88220 0.00000 0.00000 0.00014 0.00014 1.88234 A23 1.90903 0.00000 0.00000 -0.00006 -0.00006 1.90897 A24 1.78359 0.00000 0.00000 -0.00003 -0.00003 1.78357 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.98409 0.00001 0.00000 0.00016 0.00016 1.98425 A27 1.93651 -0.00001 0.00000 -0.00007 -0.00007 1.93645 A28 1.87521 -0.00001 0.00000 -0.00018 -0.00018 1.87503 A29 1.85353 0.00000 0.00000 -0.00001 -0.00001 1.85352 A30 1.89551 0.00000 0.00000 0.00008 0.00008 1.89559 A31 1.87759 0.00001 0.00000 0.00009 0.00009 1.87767 A32 1.69671 -0.00002 0.00000 -0.00012 -0.00012 1.69659 A33 1.91643 0.00000 0.00000 -0.00005 -0.00005 1.91639 A34 2.05608 0.00001 0.00000 -0.00006 -0.00006 2.05603 D1 0.00343 0.00000 0.00000 -0.00003 -0.00003 0.00340 D2 -3.13590 0.00000 0.00000 -0.00006 -0.00006 -3.13596 D3 -3.14088 0.00000 0.00000 0.00002 0.00002 -3.14086 D4 0.00298 0.00000 0.00000 -0.00002 -0.00002 0.00297 D5 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D6 3.13760 0.00000 0.00000 0.00002 0.00002 3.13762 D7 -3.14074 0.00000 0.00000 -0.00004 -0.00004 -3.14078 D8 -0.00128 0.00000 0.00000 -0.00003 -0.00003 -0.00131 D9 -0.00328 0.00000 0.00000 -0.00002 -0.00002 -0.00330 D10 -3.11705 0.00000 0.00000 -0.00009 -0.00009 -3.11714 D11 3.13604 0.00000 0.00000 0.00002 0.00002 3.13606 D12 0.02227 0.00000 0.00000 -0.00005 -0.00005 0.02222 D13 0.00156 0.00000 0.00000 0.00008 0.00008 0.00164 D14 3.12233 0.00000 0.00000 0.00008 0.00008 3.12240 D15 3.11324 0.00000 0.00000 0.00016 0.00016 3.11340 D16 -0.04918 0.00000 0.00000 0.00016 0.00016 -0.04902 D17 1.21507 0.00000 0.00000 0.00046 0.00046 1.21553 D18 -2.93637 0.00000 0.00000 0.00057 0.00057 -2.93580 D19 -0.91606 0.00000 0.00000 0.00050 0.00050 -0.91557 D20 -1.89740 0.00000 0.00000 0.00038 0.00038 -1.89702 D21 0.23435 0.00000 0.00000 0.00049 0.00049 0.23484 D22 2.25466 0.00000 0.00000 0.00042 0.00042 2.25507 D23 -0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00014 D24 -3.13851 0.00000 0.00000 -0.00017 -0.00017 -3.13867 D25 -3.12185 0.00000 0.00000 -0.00010 -0.00010 -3.12195 D26 0.02286 0.00000 0.00000 -0.00017 -0.00017 0.02270 D27 -1.69379 0.00000 0.00000 -0.00044 -0.00044 -1.69423 D28 0.40518 0.00000 0.00000 -0.00056 -0.00056 0.40462 D29 2.54758 0.00001 0.00000 -0.00039 -0.00039 2.54719 D30 1.42724 0.00000 0.00000 -0.00044 -0.00044 1.42680 D31 -2.75698 0.00000 0.00000 -0.00056 -0.00056 -2.75754 D32 -0.61458 0.00000 0.00000 -0.00039 -0.00039 -0.61497 D33 0.00017 0.00000 0.00000 0.00007 0.00007 0.00024 D34 -3.13928 0.00000 0.00000 0.00005 0.00005 -3.13924 D35 3.13865 0.00000 0.00000 0.00013 0.00013 3.13877 D36 -0.00081 0.00000 0.00000 0.00011 0.00011 -0.00070 D37 -0.84689 -0.00001 0.00000 -0.00067 -0.00067 -0.84757 D38 1.30991 0.00000 0.00000 -0.00063 -0.00063 1.30928 D39 -2.96221 -0.00001 0.00000 -0.00066 -0.00066 -2.96287 D40 1.18361 0.00000 0.00000 0.00034 0.00034 1.18395 D41 -0.79688 0.00000 0.00000 0.00041 0.00041 -0.79646 D42 -2.97915 0.00000 0.00000 0.00032 0.00032 -2.97883 D43 1.32355 0.00001 0.00000 0.00039 0.00039 1.32395 D44 -0.98117 0.00000 0.00000 0.00026 0.00026 -0.98091 D45 -2.96165 0.00000 0.00000 0.00033 0.00033 -2.96132 D46 1.06435 0.00000 0.00000 0.00019 0.00019 1.06454 D47 -0.88451 0.00000 0.00000 0.00016 0.00016 -0.88435 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-3.407673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.112 -DE/DX = 0.0 ! ! R14 R(10,17) 1.4272 -DE/DX = 0.0 ! ! R15 R(10,19) 1.111 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,15) 1.823 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1081 -DE/DX = 0.0 ! ! R19 R(15,16) 1.464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7163 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1589 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1246 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8288 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5006 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6704 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5314 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6817 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7661 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2013 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9228 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8656 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8193 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6258 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5547 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9026 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0313 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.066 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5086 -DE/DX = 0.0 ! ! A20 A(3,10,17) 114.6882 -DE/DX = 0.0 ! ! A21 A(3,10,19) 111.8288 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.8421 -DE/DX = 0.0 ! ! A23 A(7,10,19) 109.3794 -DE/DX = 0.0 ! ! A24 A(17,10,19) 102.1922 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6343 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.6801 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.954 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.4416 -DE/DX = 0.0 ! ! A29 A(14,11,18) 106.1992 -DE/DX = 0.0 ! ! A30 A(15,11,18) 108.605 -DE/DX = 0.0 ! ! A31 A(11,15,16) 107.5777 -DE/DX = 0.0 ! ! A32 A(11,15,17) 97.2141 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.8035 -DE/DX = 0.0 ! ! A34 A(10,17,15) 117.805 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1965 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6737 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9589 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1709 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1063 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7713 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.951 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0734 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1882 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.5937 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6818 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2763 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0894 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.8961 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.3756 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8178 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6183 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -168.2416 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -52.4865 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.7128 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 13.4272 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 129.1824 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0018 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8231 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.8688 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.3099 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -97.047 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 23.2149 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 145.9657 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 81.7748 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -157.9634 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -35.2126 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0098 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8677 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8313 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0463 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -48.5235 -DE/DX = 0.0 ! ! D38 D(7,10,17,15) 75.0524 -DE/DX = 0.0 ! ! D39 D(19,10,17,15) -169.7224 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) 67.8158 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -45.6576 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) -170.6925 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) 75.834 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) -56.2167 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) -169.6901 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 60.9826 -DE/DX = 0.0 ! ! D47 D(16,15,17,10) -50.6789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|SJH115|18-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.7377502973,-0.176528421,-0.2184696052|C,- 4.7951774595,0.7287930483,-0.1528628725|C,-6.1093418397,0.2862432316,0 .0812135347|C,-6.3585946577,-1.0863371152,0.2469245331|C,-5.2830772969 ,-1.9935969156,0.1768098207|C,-3.9843254341,-1.5446701114,-0.053737472 1|H,-7.3447528933,1.7520299432,-0.9188806121|H,-2.7249061706,0.1779951 645,-0.3994986144|H,-4.5999942995,1.7925938266,-0.286926816|C,-7.18392 85476,1.3400900111,0.1013527563|C,-7.716576567,-1.6356509684,0.5219336 585|H,-5.4688167606,-3.059215748,0.3013707844|H,-3.1625191975,-2.25684 88393,-0.1077313519|H,-7.8386987645,-1.7993520758,1.6125346719|S,-9.07 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 18 16:36:54 2018.