Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\E x3_Cheprod_GS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.15285 -0.69791 -0.24293 C 1.94602 -1.40906 -0.17532 C 0.74316 -0.70965 -0.10556 C 0.74318 0.70964 -0.10559 C 1.94604 1.40902 -0.17538 C 3.15286 0.69785 -0.24296 H -0.65731 -2.06484 0.82991 H 4.09497 -1.24252 -0.29479 H 1.9514 -2.49747 -0.17532 C -0.60048 -1.3489 -0.01622 C -0.60045 1.34891 -0.01628 H 1.95144 2.49743 -0.17543 H 4.09499 1.24244 -0.29484 H -0.81708 1.96963 -0.91061 O -2.28041 0.00005 1.50746 S -1.74743 0.00002 0.16292 O -2.66772 0. -0.95325 H -0.81711 -1.96966 -0.91053 H -0.65727 2.06489 0.82983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 estimate D2E/DX2 ! ! R2 R(1,6) 1.3958 estimate D2E/DX2 ! ! R3 R(1,8) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4193 estimate D2E/DX2 ! ! R7 R(3,10) 1.4906 estimate D2E/DX2 ! ! R8 R(4,5) 1.3932 estimate D2E/DX2 ! ! R9 R(4,11) 1.4906 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0894 estimate D2E/DX2 ! ! R13 R(7,10) 1.1098 estimate D2E/DX2 ! ! R14 R(10,16) 1.7797 estimate D2E/DX2 ! ! R15 R(10,18) 1.11 estimate D2E/DX2 ! ! R16 R(11,14) 1.11 estimate D2E/DX2 ! ! R17 R(11,16) 1.7797 estimate D2E/DX2 ! ! R18 R(11,19) 1.1098 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(16,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4709 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.5364 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9926 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3952 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.1876 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.417 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1338 estimate D2E/DX2 ! ! A8 A(2,3,10) 124.4697 estimate D2E/DX2 ! ! A9 A(4,3,10) 115.3946 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1338 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.3946 estimate D2E/DX2 ! ! A12 A(5,4,11) 124.4696 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3952 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.4171 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.1876 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4709 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9926 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.5364 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.6225 estimate D2E/DX2 ! ! A20 A(3,10,16) 105.1838 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.5595 estimate D2E/DX2 ! ! A22 A(7,10,16) 112.2849 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.0929 estimate D2E/DX2 ! ! A24 A(16,10,18) 112.2847 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.5595 estimate D2E/DX2 ! ! A26 A(4,11,16) 105.1838 estimate D2E/DX2 ! ! A27 A(4,11,19) 111.6225 estimate D2E/DX2 ! ! A28 A(14,11,16) 112.2847 estimate D2E/DX2 ! ! A29 A(14,11,19) 104.0929 estimate D2E/DX2 ! ! A30 A(16,11,19) 112.2849 estimate D2E/DX2 ! ! A31 A(10,16,11) 98.5689 estimate D2E/DX2 ! ! A32 A(10,16,15) 109.3346 estimate D2E/DX2 ! ! A33 A(10,16,17) 109.4098 estimate D2E/DX2 ! ! A34 A(11,16,15) 109.3345 estimate D2E/DX2 ! ! A35 A(11,16,17) 109.4098 estimate D2E/DX2 ! ! A36 A(15,16,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.113 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9832 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8323 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0379 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9451 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9451 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0001 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.3574 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.9825 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.5125 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0001 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.5163 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.5164 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 54.043 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 176.0651 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -61.9489 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -125.4496 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -3.4275 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 118.5585 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1128 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9826 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.3574 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -0.5124 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -118.5585 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 3.4276 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 125.4497 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 61.9488 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -176.0652 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -54.0431 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1131 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.8323 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9832 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.0378 estimate D2E/DX2 ! ! D37 D(3,10,16,11) 4.7494 estimate D2E/DX2 ! ! D38 D(3,10,16,15) -109.3112 estimate D2E/DX2 ! ! D39 D(3,10,16,17) 118.9176 estimate D2E/DX2 ! ! D40 D(7,10,16,11) 126.341 estimate D2E/DX2 ! ! D41 D(7,10,16,15) 12.2804 estimate D2E/DX2 ! ! D42 D(7,10,16,17) -119.4908 estimate D2E/DX2 ! ! D43 D(18,10,16,11) -116.765 estimate D2E/DX2 ! ! D44 D(18,10,16,15) 129.1744 estimate D2E/DX2 ! ! D45 D(18,10,16,17) -2.5968 estimate D2E/DX2 ! ! D46 D(4,11,16,10) -4.7494 estimate D2E/DX2 ! ! D47 D(4,11,16,15) 109.3112 estimate D2E/DX2 ! ! D48 D(4,11,16,17) -118.9177 estimate D2E/DX2 ! ! D49 D(14,11,16,10) 116.765 estimate D2E/DX2 ! ! D50 D(14,11,16,15) -129.1744 estimate D2E/DX2 ! ! D51 D(14,11,16,17) 2.5967 estimate D2E/DX2 ! ! D52 D(19,11,16,10) -126.341 estimate D2E/DX2 ! ! D53 D(19,11,16,15) -12.2803 estimate D2E/DX2 ! ! D54 D(19,11,16,17) 119.4908 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152852 -0.697911 -0.242933 2 6 0 1.946021 -1.409062 -0.175320 3 6 0 0.743164 -0.709654 -0.105560 4 6 0 0.743176 0.709638 -0.105588 5 6 0 1.946043 1.409024 -0.175378 6 6 0 3.152863 0.697850 -0.242961 7 1 0 -0.657305 -2.064843 0.829910 8 1 0 4.094973 -1.242518 -0.294788 9 1 0 1.951400 -2.497471 -0.175324 10 6 0 -0.600475 -1.348899 -0.016221 11 6 0 -0.600453 1.348908 -0.016275 12 1 0 1.951441 2.497433 -0.175426 13 1 0 4.094993 1.242440 -0.294839 14 1 0 -0.817078 1.969634 -0.910606 15 8 0 -2.280405 0.000049 1.507456 16 16 0 -1.747432 0.000017 0.162915 17 8 0 -2.667722 0.000002 -0.953248 18 1 0 -0.817110 -1.969657 -0.910526 19 1 0 -0.657271 2.064887 0.829827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419292 0.000000 5 C 2.429018 2.818086 2.437332 1.393162 0.000000 6 C 1.395761 2.429016 2.794029 2.413628 1.402409 7 H 4.187695 2.866678 2.161702 3.245651 4.455982 8 H 1.089439 2.158704 3.399173 3.883459 3.415089 9 H 2.164827 1.088422 2.158933 3.427859 3.906499 10 C 3.816104 2.552170 1.490631 2.459870 3.757156 11 C 4.281138 3.757156 2.459869 1.490631 2.552170 12 H 3.414406 3.906499 3.427860 2.158933 1.088422 13 H 2.157611 3.415088 3.883459 3.399172 2.158705 14 H 4.829278 4.426166 3.203286 2.161027 2.913706 15 O 5.750764 4.762353 3.499638 3.499638 4.762353 16 S 4.966347 3.967556 2.603609 2.603610 3.967556 17 O 5.905143 4.886436 3.585572 3.585573 4.886436 18 H 4.221803 2.913707 2.161026 3.203286 4.426166 19 H 4.827101 4.455982 3.245650 2.161701 2.866677 6 7 8 9 10 6 C 0.000000 7 H 4.827101 0.000000 8 H 2.157611 4.952304 0.000000 9 H 3.414405 2.828958 2.486782 0.000000 10 C 4.281138 1.109839 4.704907 2.802962 0.000000 11 C 3.816103 3.517521 5.370296 4.618645 2.697807 12 H 2.164827 5.350759 4.312332 4.994904 4.618646 13 H 1.089440 5.898094 2.484958 4.312332 5.370297 14 H 4.221802 4.396809 5.901305 5.306613 3.443763 15 O 5.750764 2.712435 6.740734 5.193990 2.638829 16 S 4.966346 2.428355 5.990583 4.475847 1.779656 17 O 5.905143 3.388955 6.907349 5.308373 2.640277 18 H 4.829278 1.750347 5.003641 2.912689 1.109979 19 H 4.187695 4.129730 5.898094 5.350757 3.517522 11 12 13 14 15 11 C 0.000000 12 H 2.802963 0.000000 13 H 4.704907 2.486781 0.000000 14 H 1.109980 2.912689 5.003641 0.000000 15 O 2.638828 5.193991 6.740735 3.444940 0.000000 16 S 1.779656 4.475849 5.990583 2.428456 1.446323 17 O 2.640278 5.308374 6.907349 2.702989 2.491000 18 H 3.443762 5.306613 5.901304 3.939291 3.444940 19 H 1.109839 2.828959 4.952303 1.750348 2.712435 16 17 18 19 16 S 0.000000 17 O 1.446635 0.000000 18 H 2.428454 2.702988 0.000000 19 H 2.428356 3.388956 4.396808 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049345 3.110363 -0.697881 2 6 0 -0.054628 1.901657 -1.409043 3 6 0 -0.057501 0.696776 -0.709646 4 6 0 -0.057501 0.696776 0.709646 5 6 0 -0.054628 1.901657 1.409043 6 6 0 -0.049345 3.110363 0.697881 7 1 0 0.791806 -0.757532 -2.064865 8 1 0 -0.044316 4.053901 -1.242479 9 1 0 -0.054330 1.907037 -2.497452 10 6 0 -0.049345 -0.649799 -1.348903 11 6 0 -0.049345 -0.649799 1.348903 12 1 0 -0.054330 1.907037 2.497452 13 1 0 -0.044316 4.053901 1.242479 14 1 0 -0.955097 -0.812117 1.969646 15 8 0 1.370304 -2.418548 0.000000 16 16 0 0.060342 -1.805482 0.000000 17 8 0 -1.109275 -2.656805 0.000000 18 1 0 -0.955097 -0.812117 -1.969646 19 1 0 0.791806 -0.757532 2.064865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268028 0.6764056 0.6005483 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.093248676486 5.877733493999 -1.318803578718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.103232901075 3.593611130323 -2.662705052065 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 -0.108661973465 1.316715713325 -1.341036343698 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 -0.108661973465 1.316715713325 1.341036343698 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.103232901075 3.593611130323 2.662705052065 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 -0.093248676486 5.877733493999 1.318803578718 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 1.496297208400 -1.431528336652 -3.902029356781 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.083745735738 7.660762944274 -2.347945421547 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 -0.102668144073 3.603776878894 -4.719499900605 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 -0.093248676486 -1.227942533167 -2.549058070178 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 -0.093248676486 -1.227942533167 2.549058070178 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 -0.102668144073 3.603776878894 4.719499900605 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 -0.083745735738 7.660762944274 2.347945421547 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 -1.804871084532 -1.534677956605 3.722091368826 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 O15 Shell 15 SP 6 bf 39 - 42 2.589500103056 -4.570392714976 0.000000000000 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 S16 Shell 16 SPD 6 bf 43 - 51 0.114029876953 -3.411867033709 0.000000000000 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 O17 Shell 17 SP 6 bf 52 - 55 -2.096225132082 -5.020634067790 0.000000000000 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 -1.804871084532 -1.534677956605 -3.722091368826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.496297208400 -1.431528336652 3.902029356781 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 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9838286633 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101544935476 A.U. after 19 cycles NFock= 18 Conv=0.91D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 C 1S 0.03578 0.31594 0.02268 0.35750 0.15508 2 1PX -0.00001 -0.00044 -0.00057 -0.00016 -0.00029 3 1PY -0.02239 -0.11098 -0.00280 -0.02772 -0.07839 4 1PZ 0.00807 0.06030 0.00464 0.07502 -0.11349 5 2 C 1S 0.06692 0.33424 0.01118 0.13744 0.38424 6 1PX 0.00030 0.00014 -0.00265 0.00051 0.00013 7 1PY -0.03221 -0.01605 0.00797 0.14945 -0.05670 8 1PZ 0.02946 0.12996 0.00395 0.04876 0.00720 9 3 C 1S 0.19765 0.37283 -0.00917 -0.23016 0.28945 10 1PX 0.00201 0.00033 -0.01284 0.00030 0.00074 11 1PY -0.06153 0.09868 0.01088 0.17661 0.02750 12 1PZ 0.04093 0.06812 -0.00223 -0.04601 -0.20378 13 4 C 1S 0.19765 0.37283 -0.00917 -0.23016 -0.28945 14 1PX 0.00201 0.00033 -0.01284 0.00030 -0.00074 15 1PY -0.06153 0.09868 0.01088 0.17661 -0.02750 16 1PZ -0.04093 -0.06812 0.00223 0.04601 -0.20378 17 5 C 1S 0.06692 0.33424 0.01118 0.13744 -0.38424 18 1PX 0.00030 0.00014 -0.00265 0.00051 -0.00013 19 1PY -0.03221 -0.01605 0.00797 0.14945 0.05670 20 1PZ -0.02946 -0.12996 -0.00395 -0.04876 0.00720 21 6 C 1S 0.03578 0.31594 0.02268 0.35750 -0.15508 22 1PX -0.00001 -0.00044 -0.00057 -0.00016 0.00029 23 1PY -0.02239 -0.11098 -0.00280 -0.02772 0.07839 24 1PZ -0.00807 -0.06030 -0.00464 -0.07502 -0.11349 25 7 H 1S 0.08539 0.02933 -0.02340 -0.09673 0.13994 26 8 H 1S 0.00705 0.08878 0.00810 0.13319 0.06555 27 9 H 1S 0.01996 0.09567 0.00320 0.03822 0.17251 28 10 C 1S 0.24867 0.08735 -0.01062 -0.28019 0.30486 29 1PX 0.00655 -0.00228 -0.04963 0.00517 -0.00003 30 1PY -0.03744 0.09855 -0.00762 -0.07390 0.07720 31 1PZ 0.10565 0.02275 -0.00291 -0.06467 -0.02101 32 11 C 1S 0.24867 0.08735 -0.01062 -0.28019 -0.30486 33 1PX 0.00655 -0.00228 -0.04963 0.00517 0.00003 34 1PY -0.03744 0.09855 -0.00762 -0.07390 -0.07720 35 1PZ -0.10565 -0.02275 0.00291 0.06467 -0.02101 36 12 H 1S 0.01996 0.09567 0.00320 0.03822 -0.17251 37 13 H 1S 0.00705 0.08878 0.00810 0.13319 -0.06555 38 14 H 1S 0.08559 0.02941 0.01835 -0.10175 -0.13689 39 15 O 1S 0.32795 -0.17003 -0.57553 0.28040 0.00000 40 1PX -0.21624 0.09479 0.16427 -0.10870 0.00000 41 1PY 0.10066 -0.02493 -0.11992 0.00702 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02806 43 16 S 1S 0.62011 -0.17552 0.00337 0.05209 0.00000 44 1PX 0.00715 -0.00632 -0.45146 0.04620 0.00000 45 1PY -0.05255 0.13051 -0.05383 -0.25116 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12047 47 1D 0 -0.03541 0.02023 -0.00149 -0.03497 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00160 49 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01975 50 1D+2 0.02548 -0.02226 -0.01733 0.03779 0.00000 51 1D-2 0.00488 -0.00495 0.09829 0.00164 0.00000 52 17 O 1S 0.32486 -0.18138 0.59721 0.21945 0.00000 53 1PX 0.19218 -0.09138 0.14712 0.09088 0.00000 54 1PY 0.13882 -0.04630 0.15147 0.01290 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02764 56 18 H 1S 0.08559 0.02941 0.01835 -0.10175 0.13689 57 19 H 1S 0.08539 0.02933 -0.02340 -0.09673 -0.13994 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 C 1S -0.24105 0.32288 0.09268 0.28167 -0.06352 2 1PX 0.00035 0.00068 0.00052 0.00021 0.00003 3 1PY 0.06913 0.14488 0.11903 0.05315 -0.14075 4 1PZ 0.16971 0.12254 0.19274 -0.18935 -0.07415 5 2 C 1S -0.29541 -0.16081 -0.30735 -0.07742 0.08764 6 1PX -0.00029 0.00088 -0.00011 0.00123 0.00206 7 1PY -0.13204 0.17539 -0.02065 0.32338 0.06172 8 1PZ -0.00996 -0.02232 0.18923 -0.00584 0.02915 9 3 C 1S 0.05281 -0.22513 0.20015 -0.24557 -0.06336 10 1PX 0.00044 0.00088 -0.00009 0.00022 0.00629 11 1PY -0.17191 -0.19144 -0.07526 -0.09805 0.11074 12 1PZ -0.03526 -0.05667 0.31927 0.15746 0.09832 13 4 C 1S -0.05281 -0.22513 0.20015 0.24557 -0.06336 14 1PX -0.00044 0.00088 -0.00009 -0.00022 0.00629 15 1PY 0.17191 -0.19144 -0.07526 0.09805 0.11074 16 1PZ -0.03526 0.05667 -0.31927 0.15746 -0.09832 17 5 C 1S 0.29541 -0.16081 -0.30735 0.07742 0.08764 18 1PX 0.00029 0.00088 -0.00011 -0.00123 0.00206 19 1PY 0.13204 0.17539 -0.02065 -0.32338 0.06172 20 1PZ -0.00996 0.02232 -0.18923 -0.00584 -0.02915 21 6 C 1S 0.24105 0.32288 0.09268 -0.28167 -0.06352 22 1PX -0.00035 0.00068 0.00052 -0.00021 0.00003 23 1PY -0.06913 0.14488 0.11903 -0.05315 -0.14075 24 1PZ 0.16971 -0.12254 -0.19274 -0.18935 0.07415 25 7 H 1S 0.18025 0.10529 -0.13744 0.11030 -0.13512 26 8 H 1S -0.12165 0.18162 0.04462 0.21194 -0.08157 27 9 H 1S -0.12753 -0.05769 -0.25067 -0.02973 0.02036 28 10 C 1S 0.38444 0.24450 -0.16195 0.17564 -0.14987 29 1PX 0.00052 0.00077 0.00026 0.00273 0.01826 30 1PY -0.02030 -0.09934 0.06459 -0.20974 -0.18740 31 1PZ -0.02820 0.01709 0.16491 -0.04846 0.22154 32 11 C 1S -0.38444 0.24450 -0.16195 -0.17564 -0.14987 33 1PX -0.00052 0.00077 0.00026 -0.00273 0.01826 34 1PY 0.02030 -0.09934 0.06459 0.20974 -0.18740 35 1PZ -0.02820 -0.01709 -0.16491 -0.04846 -0.22154 36 12 H 1S 0.12753 -0.05769 -0.25067 0.02973 0.02036 37 13 H 1S 0.12165 0.18162 0.04462 -0.21194 -0.08157 38 14 H 1S -0.17932 0.10815 -0.13124 -0.11147 -0.13536 39 15 O 1S 0.00000 -0.21920 0.04741 0.00000 -0.38942 40 1PX 0.00000 0.02629 0.00481 0.00000 -0.17474 41 1PY 0.00000 0.03715 -0.00589 0.00000 0.11877 42 1PZ -0.05624 0.00000 0.00000 -0.08197 0.00000 43 16 S 1S 0.00000 0.12753 -0.02492 0.00000 0.39214 44 1PX 0.00000 -0.01954 0.00178 0.00000 -0.01261 45 1PY 0.00000 0.20883 -0.00844 0.00000 0.12824 46 1PZ -0.20750 0.00000 0.00000 -0.20965 0.00000 47 1D 0 0.00000 0.03805 -0.01826 0.00000 0.01745 48 1D+1 0.00315 0.00000 0.00000 0.00307 0.00000 49 1D-1 -0.03234 0.00000 0.00000 -0.02215 0.00000 50 1D+2 0.00000 -0.02489 -0.00235 0.00000 -0.01059 51 1D-2 0.00000 -0.00589 0.00088 0.00000 -0.00193 52 17 O 1S 0.00000 -0.22682 0.05463 0.00000 -0.38917 53 1PX 0.00000 -0.03425 -0.00283 0.00000 0.14972 54 1PY 0.00000 0.03125 -0.00821 0.00000 0.14973 55 1PZ -0.05625 0.00000 0.00000 -0.08351 0.00000 56 18 H 1S 0.17932 0.10815 -0.13124 0.11147 -0.13536 57 19 H 1S -0.18025 0.10529 -0.13744 -0.11030 -0.13512 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59363 -0.55614 1 1 C 1S -0.02052 0.19495 0.00201 0.00101 0.04973 2 1PX -0.00219 0.00042 0.05885 0.05586 0.00558 3 1PY -0.23845 0.16033 0.21187 -0.23772 -0.11644 4 1PZ 0.24082 -0.10126 0.11351 -0.10466 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S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1.76038 42 1PZ 0.00000 1.83924 43 16 S 1S 0.00000 0.00000 1.21581 44 1PX 0.00000 0.00000 0.00000 0.63907 45 1PY 0.00000 0.00000 0.00000 0.00000 0.65754 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 0.67443 47 1D 0 0.00000 0.03669 48 1D+1 0.00000 0.00000 0.05883 49 1D-1 0.00000 0.00000 0.00000 0.07345 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.10531 51 1D-2 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 1D-2 0.09476 52 17 O 1S 0.00000 1.87854 53 1PX 0.00000 0.00000 1.51903 54 1PY 0.00000 0.00000 0.00000 1.68783 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.83961 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 0.77291 57 19 H 1S 0.00000 0.77312 Gross orbital populations: 1 1 1 C 1S 1.10576 2 1PX 0.99624 3 1PY 1.03959 4 1PZ 0.99563 5 2 C 1S 1.10634 6 1PX 1.01689 7 1PY 0.97271 8 1PZ 1.07359 9 3 C 1S 1.08290 10 1PX 1.00448 11 1PY 0.92099 12 1PZ 0.94874 13 4 C 1S 1.08290 14 1PX 1.00448 15 1PY 0.92099 16 1PZ 0.94874 17 5 C 1S 1.10634 18 1PX 1.01689 19 1PY 0.97271 20 1PZ 1.07359 21 6 C 1S 1.10576 22 1PX 0.99624 23 1PY 1.03959 24 1PZ 0.99563 25 7 H 1S 0.77312 26 8 H 1S 0.84886 27 9 H 1S 0.84248 28 10 C 1S 1.14665 29 1PX 1.25898 30 1PY 1.15803 31 1PZ 1.23319 32 11 C 1S 1.14665 33 1PX 1.25898 34 1PY 1.15803 35 1PZ 1.23319 36 12 H 1S 0.84248 37 13 H 1S 0.84886 38 14 H 1S 0.77291 39 15 O 1S 1.87843 40 1PX 1.44491 41 1PY 1.76038 42 1PZ 1.83924 43 16 S 1S 1.21581 44 1PX 0.63907 45 1PY 0.65754 46 1PZ 0.67443 47 1D 0 0.03669 48 1D+1 0.05883 49 1D-1 0.07345 50 1D+2 0.10531 51 1D-2 0.09476 52 17 O 1S 1.87854 53 1PX 1.51903 54 1PY 1.68783 55 1PZ 1.83961 56 18 H 1S 0.77291 57 19 H 1S 0.77312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957102 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957102 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137210 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.773122 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.796858 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.796858 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.848856 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772911 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.922953 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.555893 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925010 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772911 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 C -0.137210 2 C -0.169532 3 C 0.042898 4 C 0.042898 5 C -0.169532 6 C -0.137210 7 H 0.226878 8 H 0.151144 9 H 0.157518 10 C -0.796858 11 C -0.796858 12 H 0.157518 13 H 0.151144 14 H 0.227089 15 O -0.922953 16 S 2.444107 17 O -0.925010 18 H 0.227089 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012014 3 C 0.042898 4 C 0.042898 5 C -0.012014 6 C 0.013934 10 C -0.342891 11 C -0.342891 15 O -0.922953 16 S 2.444107 17 O -0.925010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4673 Y= 4.9782 Z= 0.0000 Tot= 5.0001 N-N= 3.409838286633D+02 E-N=-6.098104641625D+02 KE=-3.445684025894D+01 Symmetry A' KE=-2.210987315573D+01 Symmetry A" KE=-1.234696710321D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008127 2 O -1.119292 -1.081360 3 O -1.044728 -0.846987 4 O -1.031744 -0.985555 5 O -0.998064 -1.003104 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778413 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585307 13 O -0.597409 -0.539529 14 O -0.593632 -0.529920 15 O -0.556136 -0.501881 16 O -0.548190 -0.540664 17 O -0.538973 -0.473413 18 O -0.533918 -0.487207 19 O -0.524230 -0.427019 20 O -0.521827 -0.403974 21 O -0.480342 -0.458479 22 O -0.476015 -0.442025 23 O -0.459237 -0.434162 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303956 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243477 34 V 0.096720 -0.192264 35 V 0.107110 -0.157519 36 V 0.122376 -0.172550 37 V 0.133451 -0.123816 38 V 0.138861 -0.114674 39 V 0.145592 -0.223779 40 V 0.159402 -0.193612 41 V 0.162860 -0.175439 42 V 0.164781 -0.184143 43 V 0.169659 -0.269853 44 V 0.172231 -0.201027 45 V 0.177296 -0.211913 46 V 0.187954 -0.248218 47 V 0.197886 -0.259568 48 V 0.204115 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211547 -0.229000 52 V 0.214973 -0.200603 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111734 56 V 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445684025894D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000016746 -0.000008575 -0.000128256 2 6 0.000004803 0.000018609 -0.000021770 3 6 0.000020799 -0.000011720 0.000079120 4 6 0.000020800 0.000011723 0.000079120 5 6 0.000004802 -0.000018610 -0.000021769 6 6 -0.000016746 0.000008570 -0.000128256 7 1 0.000003243 0.000027346 0.000000992 8 1 -0.000011769 0.000003177 -0.000017541 9 1 0.000000493 0.000001608 -0.000001855 10 6 0.000007528 -0.000010036 0.000167012 11 6 0.000007528 0.000010043 0.000167012 12 1 0.000000493 -0.000001609 -0.000001855 13 1 -0.000011769 -0.000003177 -0.000017541 14 1 0.000005974 -0.000006310 0.000042729 15 8 -0.000230865 -0.000000001 -0.000165430 16 16 -0.000052404 0.000000001 0.000025865 17 8 0.000254617 -0.000000004 -0.000101299 18 1 0.000005975 0.000006312 0.000042729 19 1 0.000003243 -0.000027346 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254617 RMS 0.000068885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242682 RMS 0.000079049 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.22971476D-05 EMin= 7.03099045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01030180 RMS(Int)= 0.00005669 Iteration 2 RMS(Cart)= 0.00007299 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R2 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R3 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R6 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R7 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R8 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R9 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R12 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R13 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R15 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R20 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A2 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A3 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A4 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A5 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A6 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A7 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A8 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17234 A9 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A10 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A11 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01412 A12 2.17241 0.00001 0.00000 -0.00007 -0.00006 2.17234 A13 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A14 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A15 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A16 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A17 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A18 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A19 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A20 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A21 1.94708 -0.00012 0.00000 -0.00209 -0.00209 1.94499 A22 1.95974 0.00005 0.00000 0.00163 0.00163 1.96138 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A25 1.94708 -0.00012 0.00000 -0.00209 -0.00209 1.94499 A26 1.83580 0.00003 0.00000 0.00051 0.00048 1.83628 A27 1.94818 0.00010 0.00000 0.00188 0.00188 1.95006 A28 1.95974 -0.00007 0.00000 -0.00187 -0.00187 1.95787 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 0.00005 0.00000 0.00163 0.00163 1.96138 A31 1.72035 -0.00002 0.00000 0.00030 0.00027 1.72062 A32 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00102 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00108 -0.00107 1.90849 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D2 -3.14130 -0.00003 0.00000 -0.00146 -0.00146 3.14043 D3 3.13867 0.00006 0.00000 0.00299 0.00299 -3.14153 D4 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00210 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14063 0.00000 0.00000 0.00002 0.00002 3.14066 D7 -3.14063 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00197 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D10 -3.13038 -0.00018 0.00000 -0.00849 -0.00848 -3.13886 D11 3.14129 0.00003 0.00000 0.00148 0.00148 -3.14042 D12 0.00895 -0.00008 0.00000 -0.00405 -0.00405 0.00489 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13315 -0.00010 0.00000 -0.00505 -0.00505 -3.13820 D15 3.13315 0.00010 0.00000 0.00505 0.00505 3.13820 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.94323 0.00007 0.00000 0.01174 0.01174 0.95497 D18 3.07292 0.00021 0.00000 0.01511 0.01511 3.08803 D19 -1.08121 0.00007 0.00000 0.01197 0.01197 -1.06924 D20 -2.18951 -0.00004 0.00000 0.00644 0.00645 -2.18306 D21 -0.05982 0.00010 0.00000 0.00982 0.00982 -0.05000 D22 2.06924 -0.00003 0.00000 0.00668 0.00668 2.07591 D23 -0.00197 0.00007 0.00000 0.00295 0.00295 0.00099 D24 -3.14129 -0.00003 0.00000 -0.00148 -0.00148 3.14042 D25 3.13038 0.00018 0.00000 0.00849 0.00848 3.13886 D26 -0.00895 0.00008 0.00000 0.00405 0.00405 -0.00489 D27 -2.06924 0.00003 0.00000 -0.00668 -0.00668 -2.07591 D28 0.05982 -0.00010 0.00000 -0.00982 -0.00982 0.05000 D29 2.18951 0.00004 0.00000 -0.00644 -0.00645 2.18306 D30 1.08121 -0.00007 0.00000 -0.01197 -0.01197 1.06924 D31 -3.07292 -0.00021 0.00000 -0.01511 -0.01511 -3.08803 D32 -0.94323 -0.00007 0.00000 -0.01174 -0.01174 -0.95497 D33 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D34 -3.13867 -0.00006 0.00000 -0.00299 -0.00299 3.14153 D35 3.14130 0.00003 0.00000 0.00146 0.00146 -3.14043 D36 0.00066 0.00003 0.00000 0.00143 0.00143 0.00210 D37 0.08289 -0.00014 0.00000 -0.01361 -0.01361 0.06929 D38 -1.90784 -0.00024 0.00000 -0.01520 -0.01519 -1.92303 D39 2.07550 -0.00024 0.00000 -0.01501 -0.01501 2.06049 D40 2.20507 0.00003 0.00000 -0.01005 -0.01005 2.19501 D41 0.21433 -0.00007 0.00000 -0.01164 -0.01164 0.20269 D42 -2.08551 -0.00007 0.00000 -0.01146 -0.01146 -2.09697 D43 -2.03793 0.00003 0.00000 -0.01031 -0.01031 -2.04825 D44 2.25452 -0.00007 0.00000 -0.01190 -0.01190 2.24262 D45 -0.04532 -0.00007 0.00000 -0.01172 -0.01172 -0.05704 D46 -0.08289 0.00014 0.00000 0.01361 0.01361 -0.06929 D47 1.90784 0.00024 0.00000 0.01520 0.01519 1.92303 D48 -2.07550 0.00024 0.00000 0.01501 0.01501 -2.06049 D49 2.03793 -0.00003 0.00000 0.01031 0.01031 2.04825 D50 -2.25452 0.00007 0.00000 0.01190 0.01190 -2.24262 D51 0.04532 0.00007 0.00000 0.01172 0.01172 0.05704 D52 -2.20507 -0.00003 0.00000 0.01005 0.01005 -2.19501 D53 -0.21433 0.00007 0.00000 0.01164 0.01164 -0.20269 D54 2.08551 0.00007 0.00000 0.01146 0.01146 2.09697 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044124 0.001800 NO RMS Displacement 0.010301 0.001200 NO Predicted change in Energy=-2.125700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152635 -0.697905 -0.249908 2 6 0 1.946406 -1.409030 -0.172583 3 6 0 0.743919 -0.709650 -0.096732 4 6 0 0.743930 0.709635 -0.096761 5 6 0 1.946429 1.408991 -0.172640 6 6 0 3.152646 0.697844 -0.249937 7 1 0 -0.660435 -2.060505 0.842216 8 1 0 4.094280 -1.242524 -0.309367 9 1 0 1.951705 -2.497436 -0.173999 10 6 0 -0.599646 -1.349040 -0.007374 11 6 0 -0.599624 1.349049 -0.007429 12 1 0 1.951745 2.497397 -0.174100 13 1 0 4.094300 1.242446 -0.309417 14 1 0 -0.811311 1.974662 -0.899454 15 8 0 -2.303754 0.000049 1.490666 16 16 0 -1.748893 0.000017 0.155049 17 8 0 -2.650915 0.000001 -0.975871 18 1 0 -0.811343 -1.974686 -0.899375 19 1 0 -0.660402 2.060550 0.842133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402378 0.000000 3 C 2.413610 1.393147 0.000000 4 C 2.794008 2.437301 1.419285 0.000000 5 C 2.428974 2.818021 2.437301 1.393147 0.000000 6 C 1.395750 2.428974 2.794008 2.413610 1.402378 7 H 4.193914 2.872256 2.163017 3.244625 4.456801 8 H 1.089423 2.158656 3.399130 3.883422 3.415040 9 H 2.164787 1.088420 2.158910 3.427825 3.906431 10 C 3.816072 2.552111 1.490627 2.459944 3.757199 11 C 4.281152 3.757199 2.459944 1.490627 2.552111 12 H 3.414358 3.906431 3.427825 2.158910 1.088420 13 H 2.157600 3.415040 3.883422 3.399130 2.158656 14 H 4.824665 4.425236 3.204472 2.159488 2.907468 15 O 5.769655 4.776584 3.508820 3.508820 4.776584 16 S 4.967500 3.968374 2.604061 2.604061 3.968374 17 O 5.890270 4.875038 3.577902 3.577902 4.875038 18 H 4.214866 2.907468 2.159488 3.204472 4.425236 19 H 4.831239 4.456801 3.244625 2.163017 2.872256 6 7 8 9 10 6 C 0.000000 7 H 4.831239 0.000000 8 H 2.157600 4.960096 0.000000 9 H 3.414358 2.836702 2.486715 0.000000 10 C 4.281152 1.109812 4.704836 2.802850 0.000000 11 C 3.816072 3.514349 5.370303 4.618709 2.698088 12 H 2.164787 5.350781 4.312281 4.994833 4.618709 13 H 1.089423 5.902817 2.484970 4.312281 5.370303 14 H 4.214866 4.397585 5.896043 5.306619 3.447840 15 O 5.769655 2.714197 6.761579 5.207444 2.639725 16 S 4.967500 2.429546 5.991850 4.476603 1.779636 17 O 5.890270 3.393101 6.890990 5.297575 2.639243 18 H 4.824665 1.750222 4.994928 2.904113 1.109916 19 H 4.193914 4.121055 5.902817 5.350781 3.514349 11 12 13 14 15 11 C 0.000000 12 H 2.802850 0.000000 13 H 4.704836 2.486715 0.000000 14 H 1.109916 2.904113 4.994928 0.000000 15 O 2.639725 5.207444 6.761579 3.440808 0.000000 16 S 1.779636 4.476603 5.991850 2.426986 1.446286 17 O 2.639243 5.297575 6.890990 2.699864 2.490847 18 H 3.447840 5.306619 5.896043 3.949348 3.440808 19 H 1.109812 2.836702 4.960096 1.750222 2.714197 16 17 18 19 16 S 0.000000 17 O 1.446590 0.000000 18 H 2.426986 2.699864 0.000000 19 H 2.429546 3.393101 4.397585 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017926 3.111363 -0.697875 2 6 0 -0.005312 1.902889 -1.409010 3 6 0 -0.029681 0.698252 -0.709642 4 6 0 -0.029681 0.698252 0.709642 5 6 0 -0.005312 1.902889 1.409010 6 6 0 0.017926 3.111363 0.697875 7 1 0 0.789237 -0.779288 -2.060527 8 1 0 0.036948 4.054697 -1.242485 9 1 0 -0.006304 1.908298 -2.497416 10 6 0 -0.052344 -0.648084 -1.349044 11 6 0 -0.052344 -0.648084 1.349044 12 1 0 -0.006304 1.908298 2.497416 13 1 0 0.036948 4.054697 1.242485 14 1 0 -0.958868 -0.784885 1.974674 15 8 0 1.298862 -2.470848 0.000000 16 16 0 0.013999 -1.806870 0.000000 17 8 0 -1.187997 -2.611748 0.000000 18 1 0 -0.958868 -0.784885 -1.974674 19 1 0 0.789237 -0.779288 2.060527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272458 0.6761590 0.6003143 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9720854421 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Ex3_Cheprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000000 0.000000 0.012864 Ang= 1.47 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101578410980 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000011422 -0.000008319 0.000040738 2 6 -0.000018877 -0.000007684 -0.000283572 3 6 -0.000014608 0.000007037 0.000132270 4 6 -0.000014609 -0.000007031 0.000132270 5 6 -0.000018877 0.000007673 -0.000283572 6 6 0.000011422 0.000008321 0.000040738 7 1 0.000059167 0.000172593 0.000008437 8 1 -0.000001161 0.000000222 -0.000010849 9 1 0.000005072 -0.000003147 0.000095302 10 6 0.000012335 0.000030316 0.000072997 11 6 0.000012335 -0.000030314 0.000072999 12 1 0.000005072 0.000003151 0.000095302 13 1 -0.000001161 -0.000000222 -0.000010849 14 1 -0.000059643 0.000173537 -0.000015998 15 8 -0.000126035 -0.000000002 -0.000143611 16 16 0.000012679 0.000000004 0.000201387 17 8 0.000125945 -0.000000004 -0.000136445 18 1 -0.000059645 -0.000173536 -0.000015991 19 1 0.000059164 -0.000172594 0.000008444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283572 RMS 0.000091618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122048 RMS 0.000046043 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.35D-05 DEPred=-2.13D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D-01 2.0125D-01 Trust test= 1.57D+00 RLast= 6.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33102 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.45238591D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39839 -1.39839 Iteration 1 RMS(Cart)= 0.02391923 RMS(Int)= 0.00030417 Iteration 2 RMS(Cart)= 0.00037647 RMS(Int)= 0.00005851 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005851 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R2 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R3 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R6 2.68206 -0.00001 -0.00002 -0.00006 -0.00007 2.68199 R7 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R8 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R9 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R12 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R13 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09640 R14 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09640 R19 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00012 0.00000 2.73365 A1 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A2 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A3 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A4 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A5 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A6 2.10166 0.00000 -0.00001 -0.00003 -0.00004 2.10163 A7 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A8 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A9 2.01412 0.00000 0.00015 0.00019 0.00019 2.01432 A10 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A11 2.01412 0.00000 0.00015 0.00019 0.00019 2.01432 A12 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A13 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A14 2.10166 0.00000 -0.00001 -0.00003 -0.00004 2.10163 A15 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A16 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A17 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A18 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A19 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A20 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A21 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94290 A22 1.96138 -0.00001 0.00228 -0.00072 0.00162 1.96300 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A25 1.94499 -0.00002 -0.00292 0.00075 -0.00210 1.94290 A26 1.83628 0.00001 0.00067 0.00042 0.00085 1.83713 A27 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95177 A28 1.95787 0.00000 -0.00261 0.00050 -0.00204 1.95583 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.96138 -0.00001 0.00228 -0.00072 0.00162 1.96300 A31 1.72062 0.00000 0.00038 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A33 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A34 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A35 1.90849 -0.00003 -0.00149 -0.00060 -0.00201 1.90648 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00099 -0.00002 0.00415 -0.00360 0.00055 0.00154 D2 3.14043 0.00004 -0.00204 0.00502 0.00298 -3.13978 D3 -3.14153 -0.00002 0.00418 -0.00360 0.00058 -3.14095 D4 -0.00210 0.00004 -0.00201 0.00502 0.00301 0.00092 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14066 0.00000 0.00003 0.00000 0.00004 3.14069 D7 -3.14066 0.00000 -0.00003 0.00000 -0.00004 -3.14069 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D10 -3.13886 -0.00001 -0.01186 0.00443 -0.00744 3.13689 D11 -3.14042 -0.00004 0.00207 -0.00505 -0.00298 3.13978 D12 0.00489 -0.00006 -0.00567 -0.00421 -0.00988 -0.00498 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13820 -0.00002 -0.00706 0.00077 -0.00629 3.13870 D15 3.13820 0.00002 0.00706 -0.00077 0.00629 -3.13870 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.95497 0.00007 0.01642 0.01297 0.02942 0.98439 D18 3.08803 0.00007 0.02113 0.01179 0.03293 3.12096 D19 -1.06924 0.00007 0.01674 0.01309 0.02981 -1.03943 D20 -2.18306 0.00004 0.00901 0.01378 0.02282 -2.16025 D21 -0.05000 0.00004 0.01373 0.01260 0.02633 -0.02367 D22 2.07591 0.00004 0.00934 0.01389 0.02321 2.09912 D23 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D24 3.14042 0.00004 -0.00207 0.00505 0.00298 -3.13978 D25 3.13886 0.00001 0.01186 -0.00443 0.00744 -3.13689 D26 -0.00489 0.00006 0.00567 0.00421 0.00988 0.00498 D27 -2.07591 -0.00004 -0.00934 -0.01389 -0.02321 -2.09912 D28 0.05000 -0.00004 -0.01373 -0.01260 -0.02633 0.02367 D29 2.18306 -0.00004 -0.00901 -0.01378 -0.02282 2.16025 D30 1.06924 -0.00007 -0.01674 -0.01309 -0.02981 1.03943 D31 -3.08803 -0.00007 -0.02113 -0.01179 -0.03293 -3.12096 D32 -0.95497 -0.00007 -0.01642 -0.01297 -0.02942 -0.98439 D33 -0.00099 0.00002 -0.00415 0.00360 -0.00055 -0.00154 D34 3.14153 0.00002 -0.00418 0.00360 -0.00058 3.14095 D35 -3.14043 -0.00004 0.00204 -0.00502 -0.00298 3.13978 D36 0.00210 -0.00004 0.00201 -0.00502 -0.00301 -0.00092 D37 0.06929 -0.00006 -0.01903 -0.01746 -0.03649 0.03280 D38 -1.92303 -0.00009 -0.02125 -0.01820 -0.03942 -1.96245 D39 2.06049 -0.00010 -0.02100 -0.01810 -0.03913 2.02136 D40 2.19501 -0.00005 -0.01406 -0.01881 -0.03289 2.16212 D41 0.20269 -0.00008 -0.01628 -0.01955 -0.03582 0.16687 D42 -2.09697 -0.00009 -0.01603 -0.01946 -0.03554 -2.13251 D43 -2.04825 -0.00005 -0.01442 -0.01892 -0.03332 -2.08157 D44 2.24262 -0.00008 -0.01664 -0.01966 -0.03625 2.20637 D45 -0.05704 -0.00009 -0.01639 -0.01957 -0.03596 -0.09301 D46 -0.06929 0.00006 0.01903 0.01746 0.03649 -0.03280 D47 1.92303 0.00009 0.02125 0.01820 0.03942 1.96245 D48 -2.06049 0.00010 0.02100 0.01810 0.03913 -2.02136 D49 2.04825 0.00005 0.01442 0.01892 0.03332 2.08157 D50 -2.24262 0.00008 0.01664 0.01966 0.03625 -2.20637 D51 0.05704 0.00009 0.01639 0.01957 0.03596 0.09301 D52 -2.19501 0.00005 0.01406 0.01881 0.03289 -2.16212 D53 -0.20269 0.00008 0.01628 0.01955 0.03582 -0.16687 D54 2.09697 0.00009 0.01603 0.01946 0.03554 2.13251 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098409 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-3.552579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151849 -0.697918 -0.265012 2 6 0 1.946602 -1.409001 -0.173321 3 6 0 0.745036 -0.709633 -0.083809 4 6 0 0.745047 0.709617 -0.083837 5 6 0 1.946624 1.408962 -0.173378 6 6 0 3.151860 0.697856 -0.265040 7 1 0 -0.663332 -2.043339 0.875284 8 1 0 4.092685 -1.242560 -0.335715 9 1 0 1.952070 -2.497415 -0.172003 10 6 0 -0.597864 -1.349250 0.012350 11 6 0 -0.597843 1.349260 0.012295 12 1 0 1.952110 2.497377 -0.172104 13 1 0 4.092705 1.242480 -0.335765 14 1 0 -0.802157 1.993433 -0.868695 15 8 0 -2.355710 0.000048 1.449559 16 16 0 -1.751545 0.000017 0.135665 17 8 0 -2.610976 0.000000 -1.027947 18 1 0 -0.802189 -1.993455 -0.868614 19 1 0 -0.663299 2.043385 0.875202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402379 0.000000 3 C 2.413653 1.393157 0.000000 4 C 2.794042 2.437269 1.419250 0.000000 5 C 2.428972 2.817963 2.437269 1.393157 0.000000 6 C 1.395774 2.428972 2.794042 2.413653 1.402379 7 H 4.203098 2.883350 2.163823 3.237625 4.453083 8 H 1.089406 2.158645 3.399150 3.883441 3.415040 9 H 2.164789 1.088429 2.158906 3.427788 3.906381 10 C 3.815955 2.551931 1.490550 2.460000 3.757213 11 C 4.281124 3.757213 2.460000 1.490550 2.551931 12 H 3.414368 3.906381 3.427788 2.158906 1.088429 13 H 2.157629 3.415040 3.883441 3.399150 2.158645 14 H 4.820992 4.428970 3.211918 2.158246 2.894973 15 O 5.810345 4.809266 3.531216 3.531216 4.809266 16 S 4.968996 3.969520 2.604743 2.604743 3.969520 17 O 5.854854 4.846358 3.557779 3.557779 4.846358 18 H 4.204422 2.894973 2.158246 3.211918 4.428970 19 H 4.834271 4.453083 3.237625 2.163823 2.883350 6 7 8 9 10 6 C 0.000000 7 H 4.834271 0.000000 8 H 2.157629 4.972671 0.000000 9 H 3.414368 2.853650 2.486704 0.000000 10 C 4.281124 1.109370 4.704656 2.802576 0.000000 11 C 3.815955 3.501252 5.370260 4.618758 2.698510 12 H 2.164789 5.343749 4.312303 4.994792 4.618758 13 H 1.089406 5.906194 2.485040 4.312303 5.370260 14 H 4.204422 4.399575 5.891960 5.314025 3.462875 15 O 5.810345 2.714657 6.805371 5.236769 2.641249 16 S 4.968996 2.430339 5.993431 4.477564 1.779524 17 O 5.854854 3.404532 6.852898 5.271727 2.637292 18 H 4.820992 1.750129 4.980724 2.885339 1.110336 19 H 4.203098 4.086723 5.906194 5.343749 3.501252 11 12 13 14 15 11 C 0.000000 12 H 2.802576 0.000000 13 H 4.704656 2.486704 0.000000 14 H 1.110336 2.885339 4.980724 0.000000 15 O 2.641249 5.236769 6.805371 3.429491 0.000000 16 S 1.779524 4.477564 5.993431 2.425651 1.446144 17 O 2.637292 5.271727 6.852898 2.696472 2.490621 18 H 3.462875 5.314025 5.891960 3.986888 3.429491 19 H 1.109370 2.853650 4.972671 1.750129 2.714657 16 17 18 19 16 S 0.000000 17 O 1.446587 0.000000 18 H 2.425651 2.696472 0.000000 19 H 2.430339 3.404532 4.399575 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006216 3.112261 -0.697887 2 6 0 -0.000502 1.903557 -1.408982 3 6 0 -0.009065 0.698685 -0.709625 4 6 0 -0.009065 0.698685 0.709625 5 6 0 -0.000502 1.903557 1.408982 6 6 0 0.006216 3.112261 0.697887 7 1 0 0.832198 -0.783055 -2.043362 8 1 0 0.012309 4.055736 -1.242520 9 1 0 0.001235 1.908910 -2.497396 10 6 0 -0.022532 -0.647580 -1.349255 11 6 0 -0.022532 -0.647580 1.349255 12 1 0 0.001235 1.908910 2.497396 13 1 0 0.012309 4.055736 1.242520 14 1 0 -0.917215 -0.779522 1.993444 15 8 0 1.266871 -2.516577 0.000000 16 16 0 0.006506 -1.807482 0.000000 17 8 0 -1.223191 -2.569360 0.000000 18 1 0 -0.917215 -0.779522 -1.993444 19 1 0 0.832198 -0.783055 2.043362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277512 0.6758372 0.6000042 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9569621673 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Ex3_Cheprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002255 Ang= 0.26 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.73D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101622646076 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000004448 0.000007070 0.000081251 2 6 0.000023492 -0.000012076 0.000031147 3 6 -0.000018955 0.000041663 0.000035205 4 6 -0.000018955 -0.000041662 0.000035207 5 6 0.000023492 0.000012077 0.000031147 6 6 -0.000004448 -0.000007067 0.000081251 7 1 0.000103281 0.000168559 0.000152589 8 1 0.000004314 -0.000000508 -0.000018070 9 1 -0.000003017 0.000000362 -0.000040468 10 6 -0.000025694 0.000005801 -0.000298590 11 6 -0.000025694 -0.000005812 -0.000298590 12 1 -0.000003017 -0.000000363 -0.000040468 13 1 0.000004314 0.000000507 -0.000018070 14 1 -0.000091460 0.000215484 0.000084164 15 8 0.000067261 0.000000000 0.000030249 16 16 0.000063420 -0.000000001 -0.000000185 17 8 -0.000105703 -0.000000001 -0.000084536 18 1 -0.000091463 -0.000215480 0.000084172 19 1 0.000103279 -0.000168554 0.000152596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298590 RMS 0.000092081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165695 RMS 0.000064871 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.42D-05 DEPred=-3.55D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4658D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32993 0.33102 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45686 0.46113 0.46665 0.97561 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.07999879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47583 -0.79895 0.32313 Iteration 1 RMS(Cart)= 0.01273327 RMS(Int)= 0.00008498 Iteration 2 RMS(Cart)= 0.00010275 RMS(Int)= 0.00002579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002579 ClnCor: largest displacement from symmetrization is 1.54D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R2 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R3 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R6 2.68199 0.00000 -0.00003 0.00000 -0.00003 2.68197 R7 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R8 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R9 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R11 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R12 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R13 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09626 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R16 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09862 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09640 0.00001 -0.00038 0.00023 -0.00015 2.09626 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 A1 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A2 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A3 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A4 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A6 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A7 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A8 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A9 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A10 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A11 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A12 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A13 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A14 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A15 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A16 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A17 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A18 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A19 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A22 1.96300 -0.00005 0.00024 -0.00118 -0.00090 1.96210 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A25 1.94290 0.00014 -0.00032 0.00183 0.00154 1.94444 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.95177 -0.00012 0.00021 -0.00181 -0.00157 1.95020 A28 1.95583 0.00007 -0.00037 0.00118 0.00084 1.95667 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.96300 -0.00005 0.00024 -0.00118 -0.00090 1.96210 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A33 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A34 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91070 A35 1.90648 0.00006 -0.00061 0.00090 0.00032 1.90680 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00154 -0.00001 -0.00070 0.00207 0.00138 0.00291 D2 -3.13978 0.00000 0.00189 -0.00235 -0.00046 -3.14024 D3 -3.14095 0.00000 -0.00069 0.00304 0.00235 -3.13860 D4 0.00092 0.00001 0.00190 -0.00138 0.00051 0.00143 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14069 0.00002 0.00001 0.00097 0.00098 -3.14151 D7 -3.14069 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D10 3.13689 0.00009 -0.00080 0.00014 -0.00066 3.13623 D11 3.13978 0.00000 -0.00190 0.00237 0.00047 3.14025 D12 -0.00498 0.00008 -0.00339 0.00457 0.00118 -0.00380 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D15 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.98439 0.00006 0.01020 0.00583 0.01605 1.00043 D18 3.12096 -0.00009 0.01079 0.00330 0.01409 3.13505 D19 -1.03943 0.00005 0.01032 0.00572 0.01603 -1.02340 D20 -2.16025 0.00013 0.00877 0.00794 0.01673 -2.14352 D21 -0.02367 -0.00002 0.00936 0.00542 0.01477 -0.00890 D22 2.09912 0.00012 0.00889 0.00784 0.01671 2.11583 D23 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00290 D24 -3.13978 0.00000 0.00190 -0.00237 -0.00047 -3.14025 D25 -3.13689 -0.00009 0.00080 -0.00014 0.00066 -3.13623 D26 0.00498 -0.00008 0.00339 -0.00457 -0.00118 0.00380 D27 -2.09912 -0.00012 -0.00889 -0.00784 -0.01671 -2.11583 D28 0.02367 0.00002 -0.00936 -0.00542 -0.01477 0.00890 D29 2.16025 -0.00013 -0.00877 -0.00794 -0.01673 2.14352 D30 1.03943 -0.00005 -0.01032 -0.00572 -0.01603 1.02340 D31 -3.12096 0.00009 -0.01079 -0.00330 -0.01409 -3.13505 D32 -0.98439 -0.00006 -0.01020 -0.00583 -0.01605 -1.00043 D33 -0.00154 0.00001 0.00070 -0.00207 -0.00138 -0.00291 D34 3.14095 0.00000 0.00069 -0.00304 -0.00235 3.13860 D35 3.13978 0.00000 -0.00189 0.00235 0.00046 3.14024 D36 -0.00092 -0.00001 -0.00190 0.00138 -0.00051 -0.00143 D37 0.03280 0.00003 -0.01296 -0.00750 -0.02047 0.01233 D38 -1.96245 0.00014 -0.01385 -0.00610 -0.01994 -1.98239 D39 2.02136 0.00013 -0.01377 -0.00610 -0.01988 2.00148 D40 2.16212 -0.00017 -0.01240 -0.01045 -0.02286 2.13925 D41 0.16687 -0.00005 -0.01328 -0.00905 -0.02234 0.14453 D42 -2.13251 -0.00006 -0.01321 -0.00905 -0.02228 -2.15479 D43 -2.08157 -0.00016 -0.01252 -0.01035 -0.02287 -2.10444 D44 2.20637 -0.00004 -0.01340 -0.00896 -0.02234 2.18403 D45 -0.09301 -0.00005 -0.01333 -0.00896 -0.02228 -0.11529 D46 -0.03280 -0.00003 0.01296 0.00750 0.02047 -0.01233 D47 1.96245 -0.00014 0.01385 0.00610 0.01994 1.98239 D48 -2.02136 -0.00013 0.01377 0.00610 0.01988 -2.00148 D49 2.08157 0.00016 0.01252 0.01035 0.02287 2.10444 D50 -2.20637 0.00004 0.01340 0.00896 0.02234 -2.18403 D51 0.09301 0.00005 0.01333 0.00896 0.02228 0.11529 D52 -2.16212 0.00017 0.01240 0.01045 0.02286 -2.13925 D53 -0.16687 0.00005 0.01328 0.00905 0.02234 -0.14453 D54 2.13251 0.00006 0.01321 0.00905 0.02228 2.15479 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050283 0.001800 NO RMS Displacement 0.012733 0.001200 NO Predicted change in Energy=-9.689408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151378 -0.697913 -0.271238 2 6 0 1.946599 -1.408985 -0.173875 3 6 0 0.745307 -0.709626 -0.080368 4 6 0 0.745319 0.709611 -0.080397 5 6 0 1.946621 1.408947 -0.173932 6 6 0 3.151389 0.697851 -0.271267 7 1 0 -0.662897 -2.030054 0.894558 8 1 0 4.091799 -1.242545 -0.347291 9 1 0 1.952047 -2.497399 -0.173016 10 6 0 -0.597135 -1.349385 0.021122 11 6 0 -0.597113 1.349395 0.021067 12 1 0 1.952087 2.497361 -0.173117 13 1 0 4.091819 1.242465 -0.347341 14 1 0 -0.799404 2.007511 -0.850289 15 8 0 -2.379304 0.000048 1.427020 16 16 0 -1.752633 0.000016 0.123766 17 8 0 -2.591905 -0.000001 -1.054555 18 1 0 -0.799436 -2.007533 -0.850207 19 1 0 -0.662865 2.030101 0.894476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402354 0.000000 3 C 2.413658 1.393179 0.000000 4 C 2.794041 2.437265 1.419237 0.000000 5 C 2.428943 2.817932 2.437265 1.393179 0.000000 6 C 1.395764 2.428943 2.794041 2.413658 1.402354 7 H 4.205042 2.887342 2.162649 3.231002 4.447245 8 H 1.089404 2.158625 3.399155 3.883436 3.415004 9 H 2.164761 1.088428 2.158921 3.427781 3.906350 10 C 3.815919 2.551893 1.490551 2.460071 3.757277 11 C 4.281133 3.757277 2.460071 1.490551 2.551893 12 H 3.414337 3.906350 3.427781 2.158921 1.088428 13 H 2.157612 3.415004 3.883436 3.399155 2.158625 14 H 4.823204 4.435145 3.218967 2.159502 2.890743 15 O 5.827493 4.823035 3.541052 3.541052 4.823035 16 S 4.969150 3.969658 2.604797 2.604797 3.969658 17 O 5.838319 4.833100 3.548182 3.548182 4.833100 18 H 4.202290 2.890743 2.159502 3.218967 4.435145 19 H 4.832121 4.447245 3.231002 2.162649 2.887342 6 7 8 9 10 6 C 0.000000 7 H 4.832121 0.000000 8 H 2.157612 4.976896 0.000000 9 H 3.414337 2.862877 2.486678 0.000000 10 C 4.281133 1.109291 4.704598 2.802491 0.000000 11 C 3.815919 3.491130 5.370264 4.618843 2.698779 12 H 2.164761 5.336250 4.312261 4.994760 4.618843 13 H 1.089404 5.904153 2.485010 4.312261 5.370264 14 H 4.202290 4.400575 5.894043 5.321974 3.474050 15 O 5.827493 2.711251 6.824030 5.249568 2.640766 16 S 4.969150 2.429574 5.993600 4.477702 1.779493 17 O 5.838319 3.411925 6.834913 5.259431 2.637618 18 H 4.823204 1.750245 4.976175 2.875625 1.110541 19 H 4.205042 4.060155 5.904153 5.336250 3.491130 11 12 13 14 15 11 C 0.000000 12 H 2.802491 0.000000 13 H 4.704598 2.486678 0.000000 14 H 1.110541 2.875625 4.976175 0.000000 15 O 2.640766 5.249568 6.824030 3.422299 0.000000 16 S 1.779493 4.477702 5.993600 2.426409 1.446094 17 O 2.637618 5.259431 6.834913 2.699053 2.490665 18 H 3.474050 5.321974 5.894043 4.015045 3.422299 19 H 1.109291 2.862877 4.976896 1.750245 2.711251 16 17 18 19 16 S 0.000000 17 O 1.446658 0.000000 18 H 2.426409 2.699053 0.000000 19 H 2.429574 3.411925 4.400575 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002671 3.112353 -0.697882 2 6 0 0.002671 1.903652 -1.408966 3 6 0 -0.000864 0.698726 -0.709618 4 6 0 -0.000864 0.698726 0.709618 5 6 0 0.002671 1.903652 1.408966 6 6 0 0.002671 3.112353 0.697882 7 1 0 0.857452 -0.783412 -2.030077 8 1 0 0.002596 4.055849 -1.242505 9 1 0 0.003944 1.909025 -2.497380 10 6 0 -0.007837 -0.647523 -1.349390 11 6 0 -0.007837 -0.647523 1.349390 12 1 0 0.003944 1.909025 2.497380 13 1 0 0.002596 4.055849 1.242505 14 1 0 -0.892642 -0.778984 2.007522 15 8 0 1.249984 -2.537147 0.000000 16 16 0 0.001435 -1.807547 0.000000 17 8 0 -1.240653 -2.549191 0.000000 18 1 0 -0.892642 -0.778984 -2.007522 19 1 0 0.857452 -0.783412 2.030077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277333 0.6758073 0.5999653 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9542450682 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Ex3_Cheprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001262 Ang= 0.14 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101637628970 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000005542 -0.000005401 0.000068225 2 6 -0.000004452 -0.000015542 -0.000115016 3 6 -0.000017639 0.000039647 0.000089685 4 6 -0.000017640 -0.000039643 0.000089687 5 6 -0.000004452 0.000015537 -0.000115017 6 6 0.000005542 0.000005404 0.000068225 7 1 0.000050212 0.000040160 0.000192206 8 1 0.000010595 -0.000002485 0.000027099 9 1 -0.000002181 -0.000000776 -0.000002131 10 6 -0.000029827 -0.000020617 -0.000406542 11 6 -0.000029827 0.000020601 -0.000406543 12 1 -0.000002181 0.000000776 -0.000002131 13 1 0.000010596 0.000002486 0.000027099 14 1 -0.000019723 0.000051752 0.000170427 15 8 0.000037282 0.000000003 0.000159312 16 16 0.000036445 -0.000000005 -0.000249060 17 8 -0.000058779 0.000000001 0.000041840 18 1 -0.000019723 -0.000051745 0.000170429 19 1 0.000050211 -0.000040153 0.000192208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406543 RMS 0.000105372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127420 RMS 0.000056293 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.50D-05 DEPred=-9.69D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2196D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33604 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.39164370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77572 -0.68671 -0.69088 0.60187 Iteration 1 RMS(Cart)= 0.00747694 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00003996 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 ClnCor: largest displacement from symmetrization is 2.65D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R2 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R3 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R7 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R8 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R9 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R10 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R13 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R16 2.09862 -0.00010 0.00044 -0.00100 -0.00055 2.09806 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73290 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73379 A1 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A2 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A3 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A4 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A6 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A9 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A10 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A11 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A12 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A13 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A14 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A15 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A16 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A17 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A18 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A19 1.95020 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A22 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.95667 0.00005 0.00160 0.00028 0.00186 1.95854 A25 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.95020 -0.00008 -0.00220 -0.00022 -0.00244 1.94777 A28 1.95667 0.00005 0.00160 0.00028 0.00186 1.95854 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.96210 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A31 1.72140 0.00002 0.00010 0.00003 0.00019 1.72159 A32 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A33 1.90680 0.00006 0.00071 0.00062 0.00132 1.90812 A34 1.91070 -0.00008 -0.00080 -0.00065 -0.00147 1.90923 A35 1.90680 0.00006 0.00071 0.00062 0.00132 1.90812 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D2 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D3 -3.13860 -0.00006 0.00008 -0.00217 -0.00209 -3.14069 D4 0.00143 0.00001 0.00153 -0.00173 -0.00020 0.00123 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D7 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00290 0.00005 0.00067 0.00144 0.00211 -0.00080 D10 3.13623 0.00011 0.00394 0.00059 0.00452 3.14075 D11 3.14025 -0.00001 -0.00079 0.00100 0.00021 3.14046 D12 -0.00380 0.00004 0.00248 0.00015 0.00263 -0.00117 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13935 0.00005 0.00298 -0.00078 0.00221 3.14155 D15 -3.13935 -0.00005 -0.00298 0.00078 -0.00221 -3.14155 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.00043 0.00004 0.00800 0.00254 0.01053 1.01096 D18 3.13505 -0.00007 0.00477 0.00208 0.00684 -3.14130 D19 -1.02340 0.00003 0.00788 0.00251 0.01040 -1.01300 D20 -2.14352 0.00009 0.01113 0.00173 0.01285 -2.13067 D21 -0.00890 -0.00002 0.00789 0.00127 0.00916 0.00026 D22 2.11583 0.00009 0.01101 0.00170 0.01272 2.12855 D23 0.00290 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D24 -3.14025 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D25 -3.13623 -0.00011 -0.00394 -0.00059 -0.00452 -3.14075 D26 0.00380 -0.00004 -0.00248 -0.00015 -0.00263 0.00117 D27 -2.11583 -0.00009 -0.01101 -0.00170 -0.01272 -2.12855 D28 0.00890 0.00002 -0.00789 -0.00127 -0.00916 -0.00026 D29 2.14352 -0.00009 -0.01113 -0.00173 -0.01285 2.13067 D30 1.02340 -0.00003 -0.00788 -0.00251 -0.01040 1.01300 D31 -3.13505 0.00007 -0.00477 -0.00208 -0.00684 3.14130 D32 -1.00043 -0.00004 -0.00800 -0.00254 -0.01053 -1.01096 D33 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D34 3.13860 0.00006 -0.00008 0.00217 0.00209 3.14069 D35 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D36 -0.00143 -0.00001 -0.00153 0.00173 0.00020 -0.00123 D37 0.01233 0.00002 -0.01093 -0.00175 -0.01269 -0.00036 D38 -1.98239 0.00013 -0.00983 -0.00083 -0.01067 -1.99306 D39 2.00148 0.00012 -0.00987 -0.00086 -0.01072 1.99076 D40 2.13925 -0.00012 -0.01461 -0.00219 -0.01680 2.12245 D41 0.14453 -0.00002 -0.01351 -0.00127 -0.01478 0.12975 D42 -2.15479 -0.00002 -0.01355 -0.00130 -0.01484 -2.16962 D43 -2.10444 -0.00011 -0.01450 -0.00213 -0.01664 -2.12107 D44 2.18403 -0.00001 -0.01339 -0.00121 -0.01462 2.16941 D45 -0.11529 -0.00001 -0.01343 -0.00124 -0.01467 -0.12996 D46 -0.01233 -0.00002 0.01093 0.00175 0.01269 0.00036 D47 1.98239 -0.00013 0.00983 0.00083 0.01067 1.99306 D48 -2.00148 -0.00012 0.00987 0.00086 0.01072 -1.99076 D49 2.10444 0.00011 0.01450 0.00213 0.01664 2.12107 D50 -2.18403 0.00001 0.01339 0.00121 0.01462 -2.16941 D51 0.11529 0.00001 0.01343 0.00124 0.01467 0.12996 D52 -2.13925 0.00012 0.01461 0.00219 0.01680 -2.12245 D53 -0.14453 0.00002 0.01351 0.00127 0.01478 -0.12975 D54 2.15479 0.00002 0.01355 0.00130 0.01484 2.16962 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026114 0.001800 NO RMS Displacement 0.007477 0.001200 NO Predicted change in Energy=-4.488951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151156 -0.697921 -0.273614 2 6 0 1.946321 -1.408985 -0.176956 3 6 0 0.745154 -0.709612 -0.081593 4 6 0 0.745165 0.709597 -0.081621 5 6 0 1.946343 1.408946 -0.177013 6 6 0 3.151167 0.697859 -0.273642 7 1 0 -0.660942 -2.019703 0.906986 8 1 0 4.091640 -1.242546 -0.349138 9 1 0 1.951730 -2.497398 -0.176299 10 6 0 -0.596836 -1.349495 0.024926 11 6 0 -0.596814 1.349506 0.024872 12 1 0 1.951770 2.497360 -0.176400 13 1 0 4.091660 1.242466 -0.349188 14 1 0 -0.799348 2.018181 -0.837974 15 8 0 -2.389500 0.000048 1.414899 16 16 0 -1.753161 0.000016 0.116230 17 8 0 -2.583540 -0.000001 -1.068374 18 1 0 -0.799381 -2.018202 -0.837892 19 1 0 -0.660909 2.019750 0.906905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402349 0.000000 3 C 2.413681 1.393204 0.000000 4 C 2.794058 2.437263 1.419209 0.000000 5 C 2.428950 2.817931 2.437263 1.393204 0.000000 6 C 1.395781 2.428950 2.794058 2.413681 1.402349 7 H 4.203928 2.888897 2.161188 3.225455 4.441692 8 H 1.089417 2.158644 3.399201 3.883467 3.415016 9 H 2.164766 1.088427 2.158929 3.427766 3.906348 10 C 3.815903 2.551850 1.490548 2.460118 3.757331 11 C 4.281160 3.757331 2.460118 1.490548 2.551850 12 H 3.414352 3.906348 3.427766 2.158929 1.088427 13 H 2.157629 3.415016 3.883467 3.399201 2.158644 14 H 4.827235 4.440846 3.224664 2.161015 2.889093 15 O 5.834133 4.828946 3.545301 3.545301 4.828946 16 S 4.969047 3.969560 2.604666 2.604666 3.969560 17 O 5.831422 4.826956 3.543655 3.543655 4.826956 18 H 4.203367 2.889093 2.161015 3.224664 4.440846 19 H 4.828168 4.441692 3.225455 2.161188 2.888897 6 7 8 9 10 6 C 0.000000 7 H 4.828168 0.000000 8 H 2.157629 4.976832 0.000000 9 H 3.414352 2.868406 2.486713 0.000000 10 C 4.281160 1.109647 4.704590 2.802385 0.000000 11 C 3.815903 3.483361 5.370309 4.618898 2.699001 12 H 2.164766 5.329526 4.312282 4.994758 4.618898 13 H 1.089417 5.899741 2.485012 4.312282 5.370309 14 H 4.203367 4.400972 5.898565 5.328856 3.482363 15 O 5.834133 2.706526 6.830889 5.255038 2.639495 16 S 4.969047 2.428478 5.993516 4.477597 1.779496 17 O 5.831422 3.417255 6.827829 5.253710 2.638832 18 H 4.827235 1.750363 4.976204 2.869834 1.110248 19 H 4.203928 4.039453 5.899741 5.329526 3.483361 11 12 13 14 15 11 C 0.000000 12 H 2.802385 0.000000 13 H 4.704590 2.486713 0.000000 14 H 1.110248 2.869834 4.976204 0.000000 15 O 2.639495 5.255038 6.830889 3.417145 0.000000 16 S 1.779496 4.477597 5.993516 2.427603 1.446191 17 O 2.638832 5.253710 6.827829 2.703606 2.490842 18 H 3.482363 5.328856 5.898565 4.036383 3.417145 19 H 1.109647 2.868406 4.976832 1.750363 2.706526 16 17 18 19 16 S 0.000000 17 O 1.446657 0.000000 18 H 2.427603 2.703606 0.000000 19 H 2.428478 3.417255 4.400972 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000476 3.112305 -0.697890 2 6 0 0.000543 1.903605 -1.408966 3 6 0 0.000589 0.698652 -0.709604 4 6 0 0.000589 0.698652 0.709604 5 6 0 0.000543 1.903605 1.408966 6 6 0 -0.000476 3.112305 0.697890 7 1 0 0.874799 -0.781236 -2.019726 8 1 0 -0.001367 4.055821 -1.242506 9 1 0 0.001605 1.908956 -2.497379 10 6 0 0.000589 -0.647552 -1.349501 11 6 0 0.000589 -0.647552 1.349501 12 1 0 0.001605 1.908956 2.497379 13 1 0 -0.001367 4.055821 1.242506 14 1 0 -0.875563 -0.781193 2.018192 15 8 0 1.244403 -2.544579 0.000000 16 16 0 0.000149 -1.807490 0.000000 17 8 0 -1.246438 -2.541544 0.000000 18 1 0 -0.875563 -0.781193 -2.018192 19 1 0 0.874799 -0.781236 2.019726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275506 0.6758378 0.5999867 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9540771272 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Ex3_Cheprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000122 Ang= 0.01 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=3.10D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101644661797 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002215 -0.000003722 -0.000005397 2 6 0.000006143 -0.000002999 0.000014746 3 6 0.000000960 0.000014445 0.000029222 4 6 0.000000960 -0.000014444 0.000029223 5 6 0.000006143 0.000002999 0.000014746 6 6 -0.000002215 0.000003722 -0.000005397 7 1 -0.000013181 -0.000027440 0.000092316 8 1 0.000002411 0.000000397 0.000013128 9 1 -0.000003612 -0.000000588 -0.000030559 10 6 -0.000016106 -0.000012817 -0.000217925 11 6 -0.000016106 0.000012808 -0.000217925 12 1 -0.000003612 0.000000587 -0.000030559 13 1 0.000002411 -0.000000396 0.000013128 14 1 0.000029348 -0.000037933 0.000097560 15 8 -0.000048239 0.000000004 0.000174432 16 16 -0.000017179 -0.000000006 -0.000292516 17 8 0.000057920 0.000000002 0.000131907 18 1 0.000029349 0.000037937 0.000097558 19 1 -0.000013181 0.000027444 0.000092315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292516 RMS 0.000070429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177864 RMS 0.000030937 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.03D-06 DEPred=-4.49D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 8.4853D-01 2.1476D-01 Trust test= 1.57D+00 RLast= 7.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33634 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.12426391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48320 -0.71763 0.09016 0.42636 -0.28210 Iteration 1 RMS(Cart)= 0.00077628 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000432 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R2 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R3 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R6 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R7 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R8 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R9 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R12 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R13 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R16 2.09806 -0.00010 -0.00051 -0.00004 -0.00055 2.09752 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09693 0.00009 0.00047 0.00002 0.00048 2.09741 R19 2.73290 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73379 -0.00014 -0.00006 -0.00016 -0.00022 2.73357 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A3 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A4 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A5 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A6 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A8 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A9 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A12 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A13 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A15 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A18 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A19 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A22 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A25 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94739 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A28 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00080 -0.00001 -0.00059 -0.00019 -0.00078 0.00002 D2 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D3 -3.14069 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D4 0.00123 -0.00001 -0.00106 -0.00008 -0.00113 0.00010 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D7 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D10 3.14075 0.00002 0.00102 -0.00014 0.00088 -3.14155 D11 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D12 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D15 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01096 0.00002 0.00040 0.00051 0.00091 1.01187 D18 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D19 -1.01300 0.00002 0.00035 0.00052 0.00087 -1.01214 D20 -2.13067 0.00003 0.00081 0.00020 0.00101 -2.12966 D21 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D22 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D23 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D24 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D25 -3.14075 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D26 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D27 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D28 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D29 2.13067 -0.00003 -0.00081 -0.00020 -0.00101 2.12966 D30 1.01300 -0.00002 -0.00035 -0.00052 -0.00087 1.01214 D31 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D32 -1.01096 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D33 -0.00080 0.00001 0.00059 0.00019 0.00078 -0.00002 D34 3.14069 0.00001 0.00080 0.00000 0.00080 3.14149 D35 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D36 -0.00123 0.00001 0.00106 0.00008 0.00113 -0.00010 D37 -0.00036 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 -1.99306 0.00003 0.00092 0.00008 0.00100 -1.99206 D39 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D40 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D41 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D42 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D43 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D44 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D45 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 D46 0.00036 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 1.99306 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D48 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D49 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D50 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D51 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 D52 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D53 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D54 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002867 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-3.226358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151204 -0.697924 -0.273026 2 6 0 1.946284 -1.408986 -0.177438 3 6 0 0.745105 -0.709602 -0.082199 4 6 0 0.745116 0.709586 -0.082227 5 6 0 1.946307 1.408948 -0.177495 6 6 0 3.151215 0.697862 -0.273054 7 1 0 -0.660799 -2.018939 0.907287 8 1 0 4.091764 -1.242540 -0.347695 9 1 0 1.951595 -2.497401 -0.177816 10 6 0 -0.596886 -1.349500 0.024308 11 6 0 -0.596864 1.349510 0.024254 12 1 0 1.951635 2.497362 -0.177917 13 1 0 4.091784 1.242461 -0.347745 14 1 0 -0.799433 2.018902 -0.837657 15 8 0 -2.388139 0.000048 1.415521 16 16 0 -1.753198 0.000016 0.115999 17 8 0 -2.584783 -0.000001 -1.067617 18 1 0 -0.799466 -2.018923 -0.837575 19 1 0 -0.660767 2.018987 0.907206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428952 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428952 2.794056 2.413683 1.402347 7 H 4.203521 2.888868 2.161022 3.224994 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757338 11 C 4.281165 3.757338 2.460112 1.490554 2.551853 12 H 3.414362 3.906352 3.427753 2.158932 1.088428 13 H 2.157630 3.415017 3.883468 3.399212 2.158651 14 H 4.827782 4.441314 3.225065 2.161160 2.889108 15 O 5.832896 4.828056 3.544571 3.544571 4.828056 16 S 4.969066 3.969580 2.604680 2.604680 3.969580 17 O 5.832668 4.827860 3.544395 3.544395 4.827860 18 H 4.203753 2.889108 2.161160 3.225065 4.441314 19 H 4.827595 4.441190 3.224994 2.161022 2.888868 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868968 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 C 3.815905 3.482856 5.370317 4.618896 2.699010 12 H 2.164774 5.329114 4.312291 4.994763 4.618896 13 H 1.089420 5.899058 2.485001 4.312291 5.370317 14 H 4.203753 4.400933 5.899227 5.329215 3.482834 15 O 5.832896 2.705238 6.829502 5.254452 2.639193 16 S 4.969066 2.428097 5.993542 4.477601 1.779511 17 O 5.832668 3.417320 6.829237 5.254282 2.639163 18 H 4.827782 1.750364 4.976633 2.869243 1.109959 19 H 4.203521 4.037926 5.899058 5.329114 3.482856 11 12 13 14 15 11 C 0.000000 12 H 2.802371 0.000000 13 H 4.704600 2.486737 0.000000 14 H 1.109959 2.869243 4.976633 0.000000 15 O 2.639193 5.254452 6.829502 3.417099 0.000000 16 S 1.779511 4.477601 5.993542 2.427967 1.446343 17 O 2.639163 5.254282 6.829237 2.704870 2.490913 18 H 3.482834 5.329215 5.899227 4.037824 3.417099 19 H 1.109904 2.868968 4.976408 1.750364 2.705238 16 17 18 19 16 S 0.000000 17 O 1.446541 0.000000 18 H 2.427967 2.704870 0.000000 19 H 2.428097 3.417320 4.400933 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 3.112308 -0.697893 2 6 0 -0.000007 1.903610 -1.408967 3 6 0 -0.000007 0.698654 -0.709594 4 6 0 -0.000007 0.698654 0.709594 5 6 0 -0.000007 1.903610 1.408967 6 6 0 -0.000032 3.112308 0.697893 7 1 0 0.875219 -0.781058 -2.018963 8 1 0 -0.000125 4.055833 -1.242500 9 1 0 0.000014 1.908944 -2.497382 10 6 0 0.000068 -0.647551 -1.349505 11 6 0 0.000068 -0.647551 1.349505 12 1 0 0.000014 1.908944 2.497382 13 1 0 -0.000125 4.055833 1.242500 14 1 0 -0.875145 -0.781357 2.018912 15 8 0 1.245354 -2.543188 0.000000 16 16 0 0.000091 -1.807506 0.000000 17 8 0 -1.245559 -2.542922 0.000000 18 1 0 -0.875145 -0.781357 -2.018912 19 1 0 0.875219 -0.781058 2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535870927 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Ex3_Cheprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000073 Ang= -0.01 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645179036 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003489 -0.000004602 -0.000005018 2 6 0.000004715 -0.000000166 0.000000154 3 6 -0.000001269 -0.000000182 -0.000001916 4 6 -0.000001269 0.000000182 -0.000001916 5 6 0.000004715 0.000000166 0.000000154 6 6 -0.000003489 0.000004602 -0.000005019 7 1 -0.000008146 -0.000006220 0.000009736 8 1 -0.000000243 0.000000500 0.000003361 9 1 -0.000000348 0.000000342 -0.000000812 10 6 -0.000000595 0.000001498 -0.000010097 11 6 -0.000000595 -0.000001498 -0.000010097 12 1 -0.000000348 -0.000000342 -0.000000812 13 1 -0.000000243 -0.000000500 0.000003361 14 1 0.000008913 -0.000005551 0.000007046 15 8 -0.000031610 0.000000002 0.000070761 16 16 -0.000007342 -0.000000003 -0.000146873 17 8 0.000039875 0.000000001 0.000071206 18 1 0.000008913 0.000005551 0.000007046 19 1 -0.000008146 0.000006221 0.000009736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146873 RMS 0.000024927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081187 RMS 0.000011107 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.17D-07 DEPred=-3.23D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.89D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30560 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46656 0.92310 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.63045729D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18753 -0.20166 -0.00438 0.03176 -0.01324 Iteration 1 RMS(Cart)= 0.00008311 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 4.94D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R15 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A3 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A5 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A6 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A14 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A15 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A18 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A19 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A22 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A25 1.94739 0.00000 0.00000 -0.00005 -0.00004 1.94735 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A28 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D2 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14154 D3 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D4 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D7 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D10 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D11 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D12 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D15 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01196 D18 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D19 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D20 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D21 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D22 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D23 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D24 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D25 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D26 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D27 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D28 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D29 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D30 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D31 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D32 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01196 D33 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D34 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D35 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14154 D36 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D37 -0.00003 0.00000 0.00014 -0.00008 0.00005 0.00002 D38 -1.99206 0.00000 0.00019 -0.00004 0.00015 -1.99191 D39 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D40 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D41 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D42 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D43 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D44 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D45 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D46 0.00003 0.00000 -0.00014 0.00008 -0.00005 -0.00002 D47 1.99206 0.00000 -0.00019 0.00004 -0.00015 1.99191 D48 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D49 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D50 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D51 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D52 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D53 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D54 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.426960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,16) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,18) 1.11 -DE/DX = 0.0 ! ! R16 R(11,14) 1.11 -DE/DX = 0.0 ! ! R17 R(11,16) 1.7795 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5381 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5692 -DE/DX = 0.0 ! ! A20 A(3,10,16) 105.2566 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.5769 -DE/DX = 0.0 ! ! A22 A(7,10,16) 112.2717 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(16,10,18) 112.2587 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(4,11,16) 105.2566 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,11,16) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(16,11,19) 112.2717 -DE/DX = 0.0 ! ! A31 A(10,16,11) 98.6392 -DE/DX = 0.0 ! ! A32 A(10,16,15) 109.364 -DE/DX = 0.0 ! ! A33 A(10,16,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(11,16,15) 109.364 -DE/DX = 0.0 ! ! A35 A(11,16,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(15,16,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0013 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0056 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0045 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0045 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9977 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9968 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9968 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.976 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.9981 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -57.9912 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.0206 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 0.0014 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 122.0121 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0013 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9977 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -122.0121 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -0.0014 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 122.0206 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 57.9912 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -179.9981 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -57.976 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -180.0056 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -180.0013 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0058 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) -0.002 -DE/DX = 0.0 ! ! D38 D(3,10,16,15) -114.1365 -DE/DX = 0.0 ! ! D39 D(3,10,16,17) 114.1163 -DE/DX = 0.0 ! ! D40 D(7,10,16,11) 121.5641 -DE/DX = 0.0 ! ! D41 D(7,10,16,15) 7.4295 -DE/DX = 0.0 ! ! D42 D(7,10,16,17) -124.3176 -DE/DX = 0.0 ! ! D43 D(18,10,16,11) -121.5701 -DE/DX = 0.0 ! ! D44 D(18,10,16,15) 124.2954 -DE/DX = 0.0 ! ! D45 D(18,10,16,17) -7.4518 -DE/DX = 0.0 ! ! D46 D(4,11,16,10) 0.002 -DE/DX = 0.0 ! ! D47 D(4,11,16,15) 114.1365 -DE/DX = 0.0 ! ! D48 D(4,11,16,17) -114.1163 -DE/DX = 0.0 ! ! D49 D(14,11,16,10) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,11,16,15) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,11,16,17) 7.4518 -DE/DX = 0.0 ! ! D52 D(19,11,16,10) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,11,16,15) -7.4295 -DE/DX = 0.0 ! ! D54 D(19,11,16,17) 124.3176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151204 -0.697924 -0.273026 2 6 0 1.946284 -1.408986 -0.177438 3 6 0 0.745105 -0.709602 -0.082199 4 6 0 0.745116 0.709586 -0.082227 5 6 0 1.946307 1.408948 -0.177495 6 6 0 3.151215 0.697862 -0.273054 7 1 0 -0.660799 -2.018939 0.907287 8 1 0 4.091764 -1.242540 -0.347695 9 1 0 1.951595 -2.497401 -0.177816 10 6 0 -0.596886 -1.349500 0.024308 11 6 0 -0.596864 1.349510 0.024254 12 1 0 1.951635 2.497362 -0.177917 13 1 0 4.091784 1.242461 -0.347745 14 1 0 -0.799433 2.018902 -0.837657 15 8 0 -2.388139 0.000048 1.415521 16 16 0 -1.753198 0.000016 0.115999 17 8 0 -2.584783 -0.000001 -1.067617 18 1 0 -0.799466 -2.018923 -0.837575 19 1 0 -0.660767 2.018987 0.907206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428952 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428952 2.794056 2.413683 1.402347 7 H 4.203521 2.888868 2.161022 3.224994 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757338 11 C 4.281165 3.757338 2.460112 1.490554 2.551853 12 H 3.414362 3.906352 3.427753 2.158932 1.088428 13 H 2.157630 3.415017 3.883468 3.399212 2.158651 14 H 4.827782 4.441314 3.225065 2.161160 2.889108 15 O 5.832896 4.828056 3.544571 3.544571 4.828056 16 S 4.969066 3.969580 2.604680 2.604680 3.969580 17 O 5.832668 4.827860 3.544395 3.544395 4.827860 18 H 4.203753 2.889108 2.161160 3.225065 4.441314 19 H 4.827595 4.441190 3.224994 2.161022 2.888868 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868968 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 C 3.815905 3.482856 5.370317 4.618896 2.699010 12 H 2.164774 5.329114 4.312291 4.994763 4.618896 13 H 1.089420 5.899058 2.485001 4.312291 5.370317 14 H 4.203753 4.400933 5.899227 5.329215 3.482834 15 O 5.832896 2.705238 6.829502 5.254452 2.639193 16 S 4.969066 2.428097 5.993542 4.477601 1.779511 17 O 5.832668 3.417320 6.829237 5.254282 2.639163 18 H 4.827782 1.750364 4.976633 2.869243 1.109959 19 H 4.203521 4.037926 5.899058 5.329114 3.482856 11 12 13 14 15 11 C 0.000000 12 H 2.802371 0.000000 13 H 4.704600 2.486737 0.000000 14 H 1.109959 2.869243 4.976633 0.000000 15 O 2.639193 5.254452 6.829502 3.417099 0.000000 16 S 1.779511 4.477601 5.993542 2.427967 1.446343 17 O 2.639163 5.254282 6.829237 2.704870 2.490913 18 H 3.482834 5.329215 5.899227 4.037824 3.417099 19 H 1.109904 2.868968 4.976408 1.750364 2.705238 16 17 18 19 16 S 0.000000 17 O 1.446541 0.000000 18 H 2.427967 2.704870 0.000000 19 H 2.428097 3.417320 4.400933 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 3.112308 -0.697893 2 6 0 -0.000007 1.903610 -1.408967 3 6 0 -0.000007 0.698654 -0.709594 4 6 0 -0.000007 0.698654 0.709594 5 6 0 -0.000007 1.903610 1.408967 6 6 0 -0.000032 3.112308 0.697893 7 1 0 0.875219 -0.781058 -2.018963 8 1 0 -0.000125 4.055833 -1.242500 9 1 0 0.000014 1.908944 -2.497382 10 6 0 0.000068 -0.647551 -1.349505 11 6 0 0.000068 -0.647551 1.349505 12 1 0 0.000014 1.908944 2.497382 13 1 0 -0.000125 4.055833 1.242500 14 1 0 -0.875145 -0.781357 2.018912 15 8 0 1.245354 -2.543188 0.000000 16 16 0 0.000091 -1.807506 0.000000 17 8 0 -1.245559 -2.542922 0.000000 18 1 0 -0.875145 -0.781357 -2.018912 19 1 0 0.875219 -0.781058 2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 2 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 3 1PY -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 4 1PZ 0.00805 0.06032 0.00027 0.07518 -0.11341 5 2 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 6 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 7 1PY -0.03216 -0.01606 0.00049 0.14982 -0.05676 8 1PZ 0.02940 0.13000 0.00022 0.04886 0.00718 9 3 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 10 1PX 0.00001 0.00000 0.01281 -0.00006 0.00001 11 1PY -0.06148 0.09871 0.00071 0.17684 0.02740 12 1PZ 0.04082 0.06813 -0.00014 -0.04605 -0.20382 13 4 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 14 1PX 0.00001 0.00000 0.01281 -0.00006 -0.00001 15 1PY -0.06148 0.09871 0.00071 0.17684 -0.02740 16 1PZ -0.04082 -0.06813 0.00014 0.04605 -0.20382 17 5 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 18 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 19 1PY -0.03216 -0.01606 0.00049 0.14982 0.05676 20 1PZ -0.02940 -0.13000 -0.00022 -0.04886 0.00718 21 6 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 22 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 23 1PY -0.02234 -0.11103 -0.00015 -0.02775 0.07835 24 1PZ -0.00805 -0.06032 -0.00027 -0.07518 -0.11341 25 7 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 26 8 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 27 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 28 10 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 29 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 30 1PY -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PZ 0.10562 0.02277 -0.00028 -0.06471 -0.02097 32 11 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 33 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 34 1PY -0.03784 0.09860 -0.00015 -0.07437 -0.07720 35 1PZ -0.10562 -0.02277 0.00028 0.06471 -0.02097 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 39 15 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 40 1PX -0.20529 0.09359 -0.15687 -0.09912 0.00000 41 1PY 0.12048 -0.03563 0.13606 0.01033 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 43 16 S 1S 0.62022 -0.17516 -0.00024 0.05211 0.00000 44 1PX 0.00023 -0.00021 0.45512 -0.00156 0.00000 45 1PY -0.05321 0.13033 -0.00088 -0.25446 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12056 47 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01982 50 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 51 1D-2 -0.00008 0.00006 -0.09997 0.00032 0.00000 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 53 1PX 0.20512 -0.09343 -0.15655 0.10016 0.00000 54 1PY 0.12027 -0.03547 -0.13609 0.01123 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S -0.24115 0.32270 0.09273 0.28161 -0.06362 2 1PX 0.00000 -0.00001 -0.00001 -0.00001 0.00001 3 1PY 0.06918 0.14486 0.11907 0.05310 -0.14104 4 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1PZ 0.16977 -0.12247 -0.19274 -0.18931 0.07427 25 7 H 1S 0.17969 0.10675 -0.13436 0.11077 -0.13515 26 8 H 1S -0.12169 0.18156 0.04466 0.21187 -0.08173 27 9 H 1S -0.12763 -0.05764 -0.25066 -0.02971 0.02039 28 10 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 29 1PX 0.00001 0.00002 -0.00002 0.00000 -0.00001 30 1PY -0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PZ -0.02815 0.01702 0.16500 -0.04846 0.22168 32 11 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 33 1PX -0.00001 0.00002 -0.00002 0.00000 -0.00001 34 1PY 0.02044 -0.09926 0.06434 0.20999 -0.18813 35 1PZ -0.02815 -0.01702 -0.16500 -0.04846 -0.22168 36 12 H 1S 0.12763 -0.05764 -0.25066 0.02971 0.02039 37 13 H 1S 0.12169 0.18156 0.04466 -0.21187 -0.08173 38 14 H 1S -0.17968 0.10674 -0.13433 -0.11079 -0.13510 39 15 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 40 1PX 0.00000 0.03047 0.00386 0.00000 -0.16292 41 1PY 0.00000 0.03447 -0.00710 0.00000 0.13486 42 1PZ -0.05631 0.00000 0.00000 -0.08297 0.00000 43 16 S 1S 0.00000 0.12757 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0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.23314 32 11 C 1S 0.00000 1.14666 33 1PX 0.00000 0.00000 1.25915 34 1PY 0.00000 0.00000 0.00000 1.15816 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.23314 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.84885 38 14 H 1S 0.00000 0.00000 0.77286 39 15 O 1S 0.00000 0.00000 0.00000 1.87841 40 1PX 0.00000 0.00000 0.00000 0.00000 1.47989 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 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1.72634 42 1PZ 0.00000 1.83948 43 16 S 1S 0.00000 0.00000 1.21566 44 1PX 0.00000 0.00000 0.00000 0.63878 45 1PY 0.00000 0.00000 0.00000 0.00000 0.65772 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 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 1PZ 0.67442 47 1D 0 0.00000 0.03671 48 1D+1 0.00000 0.00000 0.05866 49 1D-1 0.00000 0.00000 0.00000 0.07360 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.10578 51 1D-2 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 1D-2 0.09426 52 17 O 1S 0.00000 1.87850 53 1PX 0.00000 0.00000 1.47969 54 1PY 0.00000 0.00000 0.00000 1.72651 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.83956 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 0.77286 57 19 H 1S 0.00000 0.77289 Gross orbital populations: 1 1 1 C 1S 1.10575 2 1PX 0.99624 3 1PY 1.03959 4 1PZ 0.99563 5 2 C 1S 1.10634 6 1PX 1.01697 7 1PY 0.97272 8 1PZ 1.07362 9 3 C 1S 1.08286 10 1PX 1.00443 11 1PY 0.92099 12 1PZ 0.94869 13 4 C 1S 1.08286 14 1PX 1.00443 15 1PY 0.92099 16 1PZ 0.94869 17 5 C 1S 1.10634 18 1PX 1.01697 19 1PY 0.97272 20 1PZ 1.07362 21 6 C 1S 1.10575 22 1PX 0.99624 23 1PY 1.03959 24 1PZ 0.99563 25 7 H 1S 0.77289 26 8 H 1S 0.84885 27 9 H 1S 0.84247 28 10 C 1S 1.14666 29 1PX 1.25915 30 1PY 1.15816 31 1PZ 1.23314 32 11 C 1S 1.14666 33 1PX 1.25915 34 1PY 1.15816 35 1PZ 1.23314 36 12 H 1S 0.84247 37 13 H 1S 0.84885 38 14 H 1S 0.77286 39 15 O 1S 1.87841 40 1PX 1.47989 41 1PY 1.72634 42 1PZ 1.83948 43 16 S 1S 1.21566 44 1PX 0.63878 45 1PY 0.65772 46 1PZ 0.67442 47 1D 0 0.03671 48 1D+1 0.05866 49 1D-1 0.07360 50 1D+2 0.10578 51 1D-2 0.09426 52 17 O 1S 1.87850 53 1PX 1.47969 54 1PY 1.72651 55 1PZ 1.83956 56 18 H 1S 0.77286 57 19 H 1S 0.77289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797111 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924114 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.555580 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.227112 8 H 0.151145 9 H 0.157525 10 C -0.797111 11 C -0.797111 12 H 0.157525 13 H 0.151145 14 H 0.227139 15 O -0.924114 16 S 2.444420 17 O -0.924259 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 10 C -0.342860 11 C -0.342860 15 O -0.924114 16 S 2.444420 17 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535870927D+02 E-N=-6.097491832806D+02 KE=-3.445633085762D+01 Symmetry A' KE=-2.210929857966D+01 Symmetry A" KE=-1.234703227796D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633085762D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C8H8O2S1|AMS1015|12-Feb-2 018|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,3.1512038214,-0.6979238984,-0.2 730261026|C,1.9462844773,-1.4089860904,-0.1774376869|C,0.7451048185,-0 .7096015738,-0.0821986748|C,0.7451161817,0.7095862254,-0.0822273794|C, 1.9463070401,1.4089476533,-0.1774946826|C,3.1512149973,0.6978623001,-0 .2730543339|H,-0.6607992623,-2.0189393675,0.9072872891|H,4.0917640826, -1.2425402727,-0.3476947411|H,1.9515945871,-2.4974008497,-0.1778159415 |C,-0.5968857736,-1.3494995791,0.0243083901|C,-0.5968641631,1.34951002 87,0.0242537998|H,1.9516345794,2.4973623113,-0.1779169658|H,4.09178397 97,1.2424605915,-0.3477450029|H,-0.7994333209,2.0189015016,-0.83765668 56|O,-2.3881391132,0.0000477065,1.4155214794|S,-1.7531981886,0.0000163 384,0.1159989895|O,-2.5847830417,-0.0000009431,-1.0676169836|H,-0.7994 656511,-2.0189226736,-0.8375750164|H,-0.6607669313,2.0189865583,0.9072 056178||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1016452|RMSD=4.229e- 009|RMSF=2.493e-005|Dipole=1.968032,-0.0000189,-0.1552745|PG=CS [SG(O2 S1),X(C8H8)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:53:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Ex3_Cheprod_GS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.1512038214,-0.6979238984,-0.2730261026 C,0,1.9462844773,-1.4089860904,-0.1774376869 C,0,0.7451048185,-0.7096015738,-0.0821986748 C,0,0.7451161817,0.7095862254,-0.0822273794 C,0,1.9463070401,1.4089476533,-0.1774946826 C,0,3.1512149973,0.6978623001,-0.2730543339 H,0,-0.6607992623,-2.0189393675,0.9072872891 H,0,4.0917640826,-1.2425402727,-0.3476947411 H,0,1.9515945871,-2.4974008497,-0.1778159415 C,0,-0.5968857736,-1.3494995791,0.0243083901 C,0,-0.5968641631,1.3495100287,0.0242537998 H,0,1.9516345794,2.4973623113,-0.1779169658 H,0,4.0917839797,1.2424605915,-0.3477450029 H,0,-0.7994333209,2.0189015016,-0.8376566856 O,0,-2.3881391132,0.0000477065,1.4155214794 S,0,-1.7531981886,0.0000163384,0.1159989895 O,0,-2.5847830417,-0.0000009431,-1.0676169836 H,0,-0.7994656511,-2.0189226736,-0.8375750164 H,0,-0.6607669313,2.0189865583,0.9072056178 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.11 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4682 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5381 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9938 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1874 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4122 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1315 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4447 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4238 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1315 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4238 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4447 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4004 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.4122 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1874 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4682 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9938 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5381 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5692 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 111.5769 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 112.2717 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 112.2587 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.5769 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.5692 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 112.2587 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 112.2717 calculate D2E/DX2 analytically ! ! A31 A(10,16,11) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 109.364 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 109.364 calculate D2E/DX2 analytically ! ! A35 A(11,16,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9944 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0058 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9955 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9955 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9977 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9987 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0022 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9968 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9968 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 57.976 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.9981 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -57.9912 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -122.0206 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 0.0014 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 122.0121 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9987 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9977 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -0.0022 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -122.0121 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -0.0014 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 122.0206 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 57.9912 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -179.9981 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -57.976 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9944 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.9987 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,11) -0.002 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,15) -114.1365 calculate D2E/DX2 analytically ! ! D39 D(3,10,16,17) 114.1163 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,11) 121.5641 calculate D2E/DX2 analytically ! ! D41 D(7,10,16,15) 7.4295 calculate D2E/DX2 analytically ! ! D42 D(7,10,16,17) -124.3176 calculate D2E/DX2 analytically ! ! D43 D(18,10,16,11) -121.5701 calculate D2E/DX2 analytically ! ! D44 D(18,10,16,15) 124.2954 calculate D2E/DX2 analytically ! ! D45 D(18,10,16,17) -7.4518 calculate D2E/DX2 analytically ! ! D46 D(4,11,16,10) 0.002 calculate D2E/DX2 analytically ! ! D47 D(4,11,16,15) 114.1365 calculate D2E/DX2 analytically ! ! D48 D(4,11,16,17) -114.1163 calculate D2E/DX2 analytically ! ! D49 D(14,11,16,10) 121.5701 calculate D2E/DX2 analytically ! ! D50 D(14,11,16,15) -124.2954 calculate D2E/DX2 analytically ! ! D51 D(14,11,16,17) 7.4518 calculate D2E/DX2 analytically ! ! D52 D(19,11,16,10) -121.5641 calculate D2E/DX2 analytically ! ! D53 D(19,11,16,15) -7.4295 calculate D2E/DX2 analytically ! ! D54 D(19,11,16,17) 124.3176 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 3.151204 -0.697924 -0.273026 2 6 0 1.946284 -1.408986 -0.177438 3 6 0 0.745105 -0.709602 -0.082199 4 6 0 0.745116 0.709586 -0.082227 5 6 0 1.946307 1.408948 -0.177495 6 6 0 3.151215 0.697862 -0.273054 7 1 0 -0.660799 -2.018939 0.907287 8 1 0 4.091764 -1.242540 -0.347695 9 1 0 1.951595 -2.497401 -0.177816 10 6 0 -0.596886 -1.349500 0.024308 11 6 0 -0.596864 1.349510 0.024254 12 1 0 1.951635 2.497362 -0.177917 13 1 0 4.091784 1.242461 -0.347745 14 1 0 -0.799433 2.018902 -0.837657 15 8 0 -2.388139 0.000048 1.415521 16 16 0 -1.753198 0.000016 0.115999 17 8 0 -2.584783 -0.000001 -1.067617 18 1 0 -0.799466 -2.018923 -0.837575 19 1 0 -0.660767 2.018987 0.907206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428952 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428952 2.794056 2.413683 1.402347 7 H 4.203521 2.888868 2.161022 3.224994 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757338 11 C 4.281165 3.757338 2.460112 1.490554 2.551853 12 H 3.414362 3.906352 3.427753 2.158932 1.088428 13 H 2.157630 3.415017 3.883468 3.399212 2.158651 14 H 4.827782 4.441314 3.225065 2.161160 2.889108 15 O 5.832896 4.828056 3.544571 3.544571 4.828056 16 S 4.969066 3.969580 2.604680 2.604680 3.969580 17 O 5.832668 4.827860 3.544395 3.544395 4.827860 18 H 4.203753 2.889108 2.161160 3.225065 4.441314 19 H 4.827595 4.441190 3.224994 2.161022 2.888868 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868968 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 C 3.815905 3.482856 5.370317 4.618896 2.699010 12 H 2.164774 5.329114 4.312291 4.994763 4.618896 13 H 1.089420 5.899058 2.485001 4.312291 5.370317 14 H 4.203753 4.400933 5.899227 5.329215 3.482834 15 O 5.832896 2.705238 6.829502 5.254452 2.639193 16 S 4.969066 2.428097 5.993542 4.477601 1.779511 17 O 5.832668 3.417320 6.829237 5.254282 2.639163 18 H 4.827782 1.750364 4.976633 2.869243 1.109959 19 H 4.203521 4.037926 5.899058 5.329114 3.482856 11 12 13 14 15 11 C 0.000000 12 H 2.802371 0.000000 13 H 4.704600 2.486737 0.000000 14 H 1.109959 2.869243 4.976633 0.000000 15 O 2.639193 5.254452 6.829502 3.417099 0.000000 16 S 1.779511 4.477601 5.993542 2.427967 1.446343 17 O 2.639163 5.254282 6.829237 2.704870 2.490913 18 H 3.482834 5.329215 5.899227 4.037824 3.417099 19 H 1.109904 2.868968 4.976408 1.750364 2.705238 16 17 18 19 16 S 0.000000 17 O 1.446541 0.000000 18 H 2.427967 2.704870 0.000000 19 H 2.428097 3.417320 4.400933 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 3.112308 -0.697893 2 6 0 -0.000007 1.903610 -1.408967 3 6 0 -0.000007 0.698654 -0.709594 4 6 0 -0.000007 0.698654 0.709594 5 6 0 -0.000007 1.903610 1.408967 6 6 0 -0.000032 3.112308 0.697893 7 1 0 0.875219 -0.781058 -2.018963 8 1 0 -0.000125 4.055833 -1.242500 9 1 0 0.000014 1.908944 -2.497382 10 6 0 0.000068 -0.647551 -1.349505 11 6 0 0.000068 -0.647551 1.349505 12 1 0 0.000014 1.908944 2.497382 13 1 0 -0.000125 4.055833 1.242500 14 1 0 -0.875145 -0.781357 2.018912 15 8 0 1.245354 -2.543188 0.000000 16 16 0 0.000091 -1.807506 0.000000 17 8 0 -1.245559 -2.542922 0.000000 18 1 0 -0.875145 -0.781357 -2.018912 19 1 0 0.875219 -0.781058 2.018963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275185 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.000060644598 5.881409661516 -1.318826827886 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.000013140531 3.597301115734 -2.662561518754 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 -0.000013140531 1.320264095045 -1.340938136139 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 -0.000013140531 1.320264095045 1.340938136139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.000013140531 3.597301115734 2.662561518754 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 -0.000060644598 5.881409661516 1.318826827886 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 1.653923417938 -1.475986044958 -3.815287073302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.000236840909 7.664412934461 -2.347985537149 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 0.000027380689 3.607380577302 -4.719367237522 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 0.000129285990 -1.223693331812 -2.550194494947 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 0.000129285990 -1.223693331812 2.550194494947 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 0.000027380689 3.607380577302 4.719367237522 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 -0.000236840909 7.664412934461 2.347985537149 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 -1.653784423621 -1.476551223891 3.815190932779 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 O15 Shell 15 SP 6 bf 39 - 42 2.353377089860 -4.805929315330 0.000000000000 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 S16 Shell 16 SPD 6 bf 43 - 51 0.000171229874 -3.415690575313 0.000000000000 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 O17 Shell 17 SP 6 bf 52 - 55 -2.353765473625 -4.805425905497 0.000000000000 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 -1.653784423621 -1.476551223891 -3.815190932779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.653923417938 -1.475986044958 3.815287073302 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 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 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 340.9535870927 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= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 3\Cheletropic\TS\Ex3_Cheprod_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. 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) = -0.101645179035 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9971 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=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.42D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 18 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 2 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 3 1PY -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 4 1PZ 0.00805 0.06032 0.00027 0.07518 -0.11341 5 2 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 6 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 7 1PY -0.03216 -0.01606 0.00049 0.14982 -0.05676 8 1PZ 0.02940 0.13000 0.00022 0.04886 0.00718 9 3 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 10 1PX 0.00001 0.00000 0.01281 -0.00006 0.00001 11 1PY -0.06148 0.09871 0.00071 0.17684 0.02740 12 1PZ 0.04082 0.06813 -0.00014 -0.04605 -0.20382 13 4 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 14 1PX 0.00001 0.00000 0.01281 -0.00006 -0.00001 15 1PY -0.06148 0.09871 0.00071 0.17684 -0.02740 16 1PZ -0.04082 -0.06813 0.00014 0.04605 -0.20382 17 5 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 18 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 19 1PY -0.03216 -0.01606 0.00049 0.14982 0.05676 20 1PZ -0.02940 -0.13000 -0.00022 -0.04886 0.00718 21 6 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 22 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 23 1PY -0.02234 -0.11103 -0.00015 -0.02775 0.07835 24 1PZ -0.00805 -0.06032 -0.00027 -0.07518 -0.11341 25 7 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 26 8 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 27 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 28 10 C 1S 0.24859 0.08742 -0.00108 -0.28034 0.30510 29 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 30 1PY -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PZ 0.10562 0.02277 -0.00028 -0.06471 -0.02097 32 11 C 1S 0.24859 0.08742 -0.00108 -0.28034 -0.30510 33 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 34 1PY -0.03784 0.09860 -0.00015 -0.07437 -0.07720 35 1PZ -0.10562 -0.02277 0.00028 0.06471 -0.02097 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 38 14 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 39 15 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 40 1PX -0.20529 0.09359 -0.15687 -0.09912 0.00000 41 1PY 0.12048 -0.03563 0.13606 0.01033 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 43 16 S 1S 0.62022 -0.17516 -0.00024 0.05211 0.00000 44 1PX 0.00023 -0.00021 0.45512 -0.00156 0.00000 45 1PY -0.05321 0.13033 -0.00088 -0.25446 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12056 47 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01982 50 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 51 1D-2 -0.00008 0.00006 -0.09997 0.00032 0.00000 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25196 0.00000 53 1PX 0.20512 -0.09343 -0.15655 0.10016 0.00000 54 1PY 0.12027 -0.03547 -0.13609 0.01123 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 57 19 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S -0.24115 0.32270 0.09273 0.28161 -0.06362 2 1PX 0.00000 -0.00001 -0.00001 -0.00001 0.00001 3 1PY 0.06918 0.14486 0.11907 0.05310 -0.14104 4 1PZ 0.16977 0.12247 0.19274 -0.18931 -0.07427 5 2 C 1S -0.29562 -0.16074 -0.30736 -0.07734 0.08780 6 1PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 7 1PY -0.13202 0.17529 -0.02059 0.32334 0.06184 8 1PZ -0.00996 -0.02236 0.18922 -0.00583 0.02923 9 3 C 1S 0.05263 -0.22495 0.20015 -0.24559 -0.06336 10 1PX 0.00001 0.00001 -0.00001 0.00000 -0.00001 11 1PY -0.17187 -0.19152 -0.07531 -0.09794 0.11082 12 1PZ -0.03516 -0.05678 0.31934 0.15748 0.09852 13 4 C 1S -0.05263 -0.22495 0.20015 0.24559 -0.06336 14 1PX -0.00001 0.00001 -0.00001 0.00000 -0.00001 15 1PY 0.17187 -0.19152 -0.07531 0.09794 0.11082 16 1PZ -0.03516 0.05678 -0.31934 0.15748 -0.09852 17 5 C 1S 0.29562 -0.16074 -0.30736 0.07734 0.08780 18 1PX 0.00000 0.00000 -0.00001 0.00001 0.00000 19 1PY 0.13202 0.17529 -0.02059 -0.32334 0.06184 20 1PZ -0.00996 0.02236 -0.18922 -0.00583 -0.02923 21 6 C 1S 0.24115 0.32270 0.09273 -0.28161 -0.06362 22 1PX 0.00000 -0.00001 -0.00001 0.00001 0.00001 23 1PY -0.06918 0.14486 0.11907 -0.05310 -0.14104 24 1PZ 0.16977 -0.12247 -0.19274 -0.18931 0.07427 25 7 H 1S 0.17969 0.10675 -0.13436 0.11077 -0.13515 26 8 H 1S -0.12169 0.18156 0.04466 0.21187 -0.08173 27 9 H 1S -0.12763 -0.05764 -0.25066 -0.02971 0.02039 28 10 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 29 1PX 0.00001 0.00002 -0.00002 0.00000 -0.00001 30 1PY -0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PZ -0.02815 0.01702 0.16500 -0.04846 0.22168 32 11 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 33 1PX -0.00001 0.00002 -0.00002 0.00000 -0.00001 34 1PY 0.02044 -0.09926 0.06434 0.20999 -0.18813 35 1PZ -0.02815 -0.01702 -0.16500 -0.04846 -0.22168 36 12 H 1S 0.12763 -0.05764 -0.25066 0.02971 0.02039 37 13 H 1S 0.12169 0.18156 0.04466 -0.21187 -0.08173 38 14 H 1S -0.17968 0.10674 -0.13433 -0.11079 -0.13510 39 15 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 40 1PX 0.00000 0.03047 0.00386 0.00000 -0.16292 41 1PY 0.00000 0.03447 -0.00710 0.00000 0.13486 42 1PZ -0.05631 0.00000 0.00000 -0.08297 0.00000 43 16 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 44 1PX 0.00000 0.00008 -0.00001 0.00000 0.00002 45 1PY 0.00000 0.20992 -0.00847 0.00000 0.12891 46 1PZ -0.20758 0.00000 0.00000 -0.21007 0.00000 47 1D 0 0.00000 0.03815 -0.01825 0.00000 0.01747 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 -0.03248 0.00000 0.00000 -0.02235 0.00000 50 1D+2 0.00000 -0.02557 -0.00218 0.00000 -0.01077 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00001 52 17 O 1S 0.00000 -0.22342 0.05096 0.00000 -0.38922 53 1PX 0.00000 -0.03050 -0.00385 0.00000 0.16289 54 1PY 0.00000 0.03442 -0.00709 0.00000 0.13474 55 1PZ -0.05629 0.00000 0.00000 -0.08293 0.00000 56 18 H 1S 0.17968 0.10674 -0.13433 0.11079 -0.13510 57 19 H 1S -0.17969 0.10675 -0.13436 -0.11077 -0.13515 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S -0.02046 0.19510 0.00000 -0.00061 0.05042 2 1PX 0.00002 -0.00001 0.08117 0.00004 -0.00002 3 1PY -0.23822 0.16058 0.00008 -0.31850 -0.12781 4 1PZ 0.24113 -0.10136 0.00005 -0.15399 0.00228 5 2 C 1S -0.07110 -0.18958 -0.00001 0.02935 0.02305 6 1PX 0.00000 0.00000 0.14016 0.00004 -0.00008 7 1PY -0.06022 0.00754 -0.00008 0.33086 -0.04597 8 1PZ 0.29968 0.21579 -0.00001 0.06104 0.37273 9 3 C 1S -0.06703 0.18957 0.00001 -0.09026 0.10920 10 1PX 0.00000 0.00002 0.27423 0.00007 -0.00014 11 1PY 0.20887 -0.16464 0.00004 -0.14147 0.15260 12 1PZ -0.02675 -0.08512 -0.00005 0.17984 -0.01107 13 4 C 1S -0.06703 -0.18957 0.00001 -0.09026 -0.10920 14 1PX 0.00000 -0.00002 0.27423 0.00007 0.00014 15 1PY 0.20887 0.16464 0.00004 -0.14147 -0.15260 16 1PZ 0.02675 -0.08512 0.00005 -0.17984 -0.01107 17 5 C 1S -0.07110 0.18958 -0.00001 0.02935 -0.02305 18 1PX 0.00000 0.00000 0.14016 0.00004 0.00008 19 1PY -0.06022 -0.00754 -0.00008 0.33086 0.04597 20 1PZ -0.29968 0.21579 0.00001 -0.06104 0.37273 21 6 C 1S -0.02046 -0.19510 0.00000 -0.00061 -0.05042 22 1PX 0.00002 0.00001 0.08117 0.00004 0.00002 23 1PY -0.23822 -0.16058 0.00008 -0.31850 0.12781 24 1PZ -0.24113 -0.10136 -0.00005 0.15399 0.00228 25 7 H 1S 0.14227 -0.04331 0.22777 -0.01225 -0.09002 26 8 H 1S -0.22355 0.22920 0.00002 -0.13612 -0.05306 27 9 H 1S -0.22663 -0.24504 0.00000 -0.02681 -0.25638 28 10 C 1S 0.09139 0.03116 -0.00004 0.05939 -0.02787 29 1PX 0.00002 0.00004 0.45639 0.00011 -0.00058 30 1PY -0.15539 0.31265 0.00006 -0.07525 -0.16513 31 1PZ -0.23936 0.08008 0.00000 0.12271 0.22398 32 11 C 1S 0.09139 -0.03116 -0.00004 0.05939 0.02787 33 1PX 0.00002 -0.00004 0.45639 0.00011 0.00058 34 1PY -0.15539 -0.31265 0.00006 -0.07525 0.16513 35 1PZ 0.23936 0.08008 0.00000 -0.12271 0.22398 36 12 H 1S -0.22663 0.24504 0.00000 -0.02681 0.25638 37 13 H 1S -0.22355 -0.22920 0.00002 -0.13612 0.05306 38 14 H 1S 0.14226 0.04339 -0.22782 -0.01235 0.08937 39 15 O 1S -0.04988 0.00000 -0.18790 0.21678 0.00000 40 1PX -0.03616 0.00000 -0.08920 0.28220 0.00000 41 1PY -0.00499 0.00000 0.17036 -0.00458 0.00000 42 1PZ 0.00000 0.16441 0.00000 0.00000 -0.28705 43 16 S 1S 0.00400 0.00000 0.00004 -0.09694 0.00000 44 1PX 0.00000 0.00000 0.16705 0.00007 0.00000 45 1PY -0.05859 0.00000 -0.00002 0.22274 0.00000 46 1PZ 0.00000 0.22148 0.00000 0.00000 -0.34348 47 1D 0 0.01968 0.00000 -0.00001 0.02600 0.00000 48 1D+1 0.00000 0.00001 0.00000 0.00000 0.00002 49 1D-1 0.00000 -0.00580 0.00000 0.00000 -0.00293 50 1D+2 0.00750 0.00000 0.00002 -0.00614 0.00000 51 1D-2 0.00000 0.00000 0.02438 0.00002 0.00000 52 17 O 1S -0.04988 0.00000 0.18784 0.21680 0.00000 53 1PX 0.03615 0.00000 -0.08915 -0.28208 0.00000 54 1PY -0.00500 0.00000 -0.17023 -0.00458 0.00000 55 1PZ 0.00000 0.16429 0.00000 0.00000 -0.28695 56 18 H 1S 0.14226 -0.04339 -0.22782 -0.01235 -0.08937 57 19 H 1S 0.14227 0.04331 0.22777 -0.01225 0.09002 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00004 0.02235 -0.01819 0.04700 -0.00020 2 1PX 0.02318 0.00000 0.00000 0.00062 0.13629 3 1PY -0.00020 -0.05560 0.16792 -0.23341 0.00102 4 1PZ 0.00001 0.36921 -0.01431 0.09813 -0.00037 5 2 C 1S 0.00004 0.03625 -0.03194 -0.01222 0.00006 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924114 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 3.555580 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924260 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772888 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.227112 8 H 0.151145 9 H 0.157525 10 C -0.797111 11 C -0.797111 12 H 0.157525 13 H 0.151145 14 H 0.227139 15 O -0.924114 16 S 2.444420 17 O -0.924260 18 H 0.227139 19 H 0.227112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 10 C -0.342860 11 C -0.342860 15 O -0.924114 16 S 2.444420 17 O -0.924260 APT charges: 1 1 C -0.187213 2 C -0.190015 3 C 0.143811 4 C 0.143811 5 C -0.190015 6 C -0.187213 7 H 0.270492 8 H 0.190203 9 H 0.187672 10 C -1.157966 11 C -1.157966 12 H 0.187672 13 H 0.190203 14 H 0.270518 15 O -1.256604 16 S 3.458279 17 O -1.256594 18 H 0.270518 19 H 0.270492 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002990 2 C -0.002342 3 C 0.143811 4 C 0.143811 5 C -0.002342 6 C 0.002990 10 C -0.616956 11 C -0.616956 15 O -1.256604 16 S 3.458279 17 O -1.256594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535870927D+02 E-N=-6.097491832912D+02 KE=-3.445633085404D+01 Symmetry A' KE=-2.210929857718D+01 Symmetry A" KE=-1.234703227686D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633085404D+01 Exact polarizability: 44.201 -0.001 112.244 0.000 0.000 85.578 Approx polarizability: 34.355 -0.001 83.321 0.000 0.000 76.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8256 -0.9755 -0.0867 -0.0094 0.4728 1.7106 Low frequencies --- 51.5820 127.8421 230.4199 Diagonal vibrational polarizability: 100.3588768 45.6475947 41.5357782 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 51.5820 127.8421 230.4199 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9442 0.0000 11.8032 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 2 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 3 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 4 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 5 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 6 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 7 1 -0.33 -0.01 -0.14 -0.23 -0.07 -0.13 -0.19 -0.15 -0.13 8 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 9 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 10 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 11 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 12 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 13 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 14 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 15 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 17 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 18 1 -0.33 0.01 0.14 -0.23 0.07 0.13 -0.19 0.15 0.13 19 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 4 5 6 A" A' A" Frequencies -- 263.4052 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.8228 19.6850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 -0.16 2 6 -0.02 0.00 0.00 0.00 0.21 0.03 0.00 -0.16 0.04 3 6 0.03 0.00 0.00 0.00 0.17 0.01 0.00 -0.03 0.25 4 6 -0.03 0.00 0.00 0.00 0.17 -0.01 0.00 0.03 0.25 5 6 0.02 0.00 0.00 0.00 0.21 -0.03 0.00 0.16 0.04 6 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 -0.16 7 1 0.38 0.03 0.24 0.00 0.10 0.11 0.00 0.10 0.13 8 1 -0.09 0.00 0.00 0.00 0.22 -0.02 0.00 -0.14 -0.28 9 1 -0.03 0.00 0.00 0.00 0.21 0.03 0.00 -0.37 0.04 10 6 0.18 0.00 0.00 0.00 0.08 0.12 0.00 0.05 0.16 11 6 -0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 12 1 0.03 0.00 0.00 0.00 0.21 -0.03 0.00 0.37 0.04 13 1 0.09 0.00 0.00 0.00 0.22 0.02 0.00 0.14 -0.28 14 1 -0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 15 8 0.00 0.00 -0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 16 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 18 1 0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 19 1 -0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 7 8 9 A' A' A" Frequencies -- 324.9287 403.9903 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.3908 14.1432 154.1439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 -0.05 2 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 0.08 3 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 0.18 4 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 0.18 5 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 0.08 6 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 -0.05 7 1 0.36 -0.01 0.30 -0.12 -0.13 -0.12 0.00 0.30 -0.17 8 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 -0.15 9 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 0.08 10 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.13 11 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.13 12 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 0.08 13 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 -0.15 14 1 0.36 0.01 0.30 -0.12 0.13 -0.12 0.00 -0.30 -0.17 15 8 -0.02 0.17 0.00 -0.01 0.02 0.00 0.00 0.00 0.23 16 16 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.27 17 8 -0.02 -0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 0.23 18 1 0.36 0.01 -0.30 -0.12 0.13 0.12 0.00 0.30 -0.17 19 1 0.36 -0.01 -0.30 -0.12 -0.13 0.12 0.00 -0.30 -0.17 10 11 12 A" A' A" Frequencies -- 454.9640 495.8711 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0195 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 0.25 0.00 0.00 -0.20 0.17 2 6 -0.09 0.00 0.00 0.00 0.13 0.16 0.00 -0.18 0.10 3 6 -0.13 0.00 0.00 0.00 -0.01 0.01 0.00 -0.22 -0.05 4 6 0.13 0.00 0.00 0.00 -0.01 -0.01 0.00 0.22 -0.05 5 6 0.09 0.00 0.00 0.00 0.13 -0.16 0.00 0.18 0.10 6 6 -0.19 0.00 0.00 0.00 0.25 0.00 0.00 0.20 0.17 7 1 0.13 0.10 0.13 0.02 -0.09 0.15 -0.01 -0.27 -0.12 8 1 0.56 0.00 0.00 0.00 0.19 -0.09 0.00 -0.28 0.00 9 1 -0.20 0.00 0.00 0.00 0.14 0.15 0.00 -0.04 0.10 10 6 0.00 0.00 0.00 0.00 -0.12 0.12 0.00 -0.23 -0.11 11 6 0.00 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 12 1 0.20 0.00 0.00 0.00 0.14 -0.15 0.00 0.04 0.10 13 1 -0.56 0.00 0.00 0.00 0.19 0.09 0.00 0.28 0.00 14 1 -0.13 0.10 -0.13 -0.02 -0.09 -0.15 -0.01 0.27 -0.12 15 8 0.00 0.00 0.00 0.36 0.17 0.00 0.00 0.00 -0.06 16 16 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 -0.36 0.17 0.00 0.00 0.00 -0.06 18 1 0.13 -0.10 -0.13 -0.02 -0.09 0.15 0.01 -0.27 -0.12 19 1 -0.13 -0.10 0.13 0.02 -0.09 -0.15 0.01 0.27 -0.12 13 14 15 A' A" A' Frequencies -- 586.9466 637.9519 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 18.4446 0.0000 43.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.02 0.08 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.31 -0.10 0.00 0.00 0.05 0.00 0.00 3 6 0.00 -0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.00 -0.31 0.10 0.00 0.00 0.05 0.00 0.00 6 6 0.00 0.20 -0.02 -0.08 0.00 0.00 0.06 0.00 0.00 7 1 -0.02 -0.16 -0.21 -0.15 -0.18 -0.22 0.06 0.06 0.09 8 1 0.00 0.08 -0.17 0.23 0.00 0.00 -0.56 0.00 0.00 9 1 0.00 0.01 0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 10 6 0.00 -0.11 -0.20 0.06 0.00 0.00 -0.04 0.00 0.00 11 6 0.00 -0.11 0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 12 1 0.00 0.01 -0.29 0.41 0.00 0.00 -0.39 0.00 0.00 13 1 0.00 0.08 0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 14 1 0.02 -0.16 0.21 0.15 -0.18 0.22 0.06 -0.06 0.09 15 8 -0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 16 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.09 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 18 1 0.02 -0.16 -0.21 -0.15 0.18 0.22 0.06 -0.06 -0.09 19 1 -0.02 -0.16 0.21 0.15 0.18 -0.22 0.06 0.06 -0.09 16 17 18 A' A" A" Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 40.0749 15.4580 198.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 2 6 0.00 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.01 3 6 0.00 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 4 6 0.00 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 5 6 0.00 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 6 6 0.00 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 7 1 0.02 -0.26 0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 8 1 0.00 -0.01 -0.06 0.00 0.30 -0.08 0.00 0.13 0.09 9 1 0.00 -0.04 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 10 6 0.00 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 11 6 0.00 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 12 1 0.00 -0.04 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 13 1 0.00 -0.01 0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 14 1 -0.02 -0.26 -0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 15 8 -0.07 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 16 16 0.00 0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 17 8 0.07 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 18 1 -0.02 -0.26 0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 19 1 0.02 -0.26 -0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 19 20 21 A" A' A' Frequencies -- 874.6259 885.0646 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 9.9400 60.1249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 2 6 -0.06 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 0.00 3 6 -0.06 0.00 0.00 0.00 -0.03 0.11 -0.05 0.00 0.00 4 6 0.06 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 0.00 5 6 0.06 0.00 0.00 0.00 -0.08 -0.17 -0.02 0.00 0.00 6 6 0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 7 1 -0.16 0.07 -0.32 0.03 0.37 0.08 -0.18 0.06 -0.39 8 1 0.18 0.00 0.00 0.00 -0.13 -0.10 -0.29 0.00 0.00 9 1 0.42 0.00 0.00 0.00 -0.26 0.16 0.07 0.00 0.00 10 6 0.12 0.00 0.00 0.00 0.17 0.08 0.15 0.00 0.00 11 6 -0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 12 1 -0.42 0.00 0.00 0.00 -0.26 -0.16 0.07 0.00 0.00 13 1 -0.18 0.00 0.00 0.00 -0.13 0.10 -0.29 0.00 0.00 14 1 0.16 0.07 0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.00 16 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 18 1 -0.16 -0.07 0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 19 1 0.16 -0.07 -0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 22 23 24 A" A' A" Frequencies -- 913.2306 956.4805 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.8419 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 2 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 3 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 4 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 6 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 7 1 0.09 -0.16 0.21 0.03 -0.17 0.10 0.00 0.07 -0.02 8 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 9 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 10 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 11 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 12 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 13 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 14 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 15 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 18 1 0.09 0.16 -0.21 0.03 0.17 -0.10 0.00 -0.07 0.02 19 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 25 26 27 A' A' A" Frequencies -- 1028.4416 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 428.4257 94.1961 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.08 0.04 0.03 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.03 -0.05 -0.06 0.00 0.00 0.08 0.00 0.00 4 6 0.00 0.03 0.05 -0.06 0.00 0.00 -0.08 0.00 0.00 5 6 0.00 -0.08 -0.04 0.03 0.00 0.00 0.02 0.00 0.00 6 6 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.10 -0.07 -0.05 -0.48 0.00 0.04 0.49 -0.02 8 1 0.00 -0.10 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.03 0.04 -0.16 0.00 0.00 0.08 0.00 0.00 10 6 0.00 0.03 0.03 0.04 0.00 0.00 -0.04 0.00 0.00 11 6 0.00 0.03 -0.03 0.04 0.00 0.00 0.04 0.00 0.00 12 1 0.00 0.03 -0.04 -0.16 0.00 0.00 -0.08 0.00 0.00 13 1 0.00 -0.10 0.14 0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.05 -0.12 0.07 -0.05 0.48 0.00 -0.04 0.49 0.02 15 8 0.50 -0.32 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 16 16 0.00 0.35 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 8 -0.50 -0.32 0.00 0.03 0.02 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 -0.07 -0.05 0.48 0.00 0.04 -0.49 0.02 19 1 -0.05 -0.10 0.07 -0.05 -0.48 0.00 -0.04 -0.49 -0.02 28 29 30 A' A' A" Frequencies -- 1076.2886 1136.9221 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 73.3527 16.4509 9.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 2 6 0.00 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 3 6 0.00 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 4 6 0.00 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 5 6 0.00 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 6 6 0.00 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 7 1 -0.01 0.00 -0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 8 1 0.00 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 9 1 0.00 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 10 6 0.00 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 11 6 0.00 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 12 1 0.00 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 13 1 0.00 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 14 1 0.01 0.00 0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 15 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 19 1 -0.01 0.00 0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 31 32 33 A' A" A' Frequencies -- 1185.7187 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 648.4212 128.8479 29.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 7 1 0.10 -0.33 0.26 0.26 -0.18 0.34 0.27 -0.19 0.34 8 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.15 9 1 0.01 0.00 0.00 0.00 -0.24 0.01 0.00 -0.11 0.01 10 6 -0.07 0.00 0.00 0.00 0.04 -0.06 0.00 0.05 -0.06 11 6 -0.07 0.00 0.00 0.00 -0.04 -0.06 0.00 0.05 0.06 12 1 0.01 0.00 0.00 0.00 0.24 0.01 0.00 -0.11 -0.01 13 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.15 14 1 0.09 0.33 0.26 0.26 0.18 0.34 -0.27 -0.19 -0.35 15 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.30 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.33 -0.26 -0.26 -0.18 0.34 -0.27 -0.19 0.35 19 1 0.10 -0.33 -0.26 -0.26 0.18 0.34 0.27 -0.19 -0.34 34 35 36 A" A' A' Frequencies -- 1219.2355 1232.4375 1246.4577 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 60.1696 116.1405 286.5309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 2 6 0.00 -0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 3 6 0.00 -0.07 -0.03 0.00 0.02 -0.03 0.00 0.03 0.03 4 6 0.00 0.07 -0.03 0.00 0.02 0.03 0.00 0.03 -0.03 5 6 0.00 0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 6 6 0.00 -0.02 -0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 7 1 0.18 0.39 0.14 -0.16 -0.14 -0.16 -0.15 -0.39 -0.09 8 1 0.00 0.15 0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 9 1 0.00 0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 10 6 0.00 -0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 11 6 0.00 0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 12 1 0.00 -0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 13 1 0.00 -0.15 0.22 0.00 0.25 -0.44 0.00 -0.21 0.26 14 1 0.18 -0.39 0.14 0.16 -0.14 0.16 0.15 -0.39 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.18 0.39 0.14 0.16 -0.14 -0.16 0.15 -0.39 -0.09 19 1 -0.18 -0.39 0.14 -0.16 -0.14 0.16 -0.15 -0.39 0.09 37 38 39 A" A" A' Frequencies -- 1256.0960 1288.6221 1374.3368 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 61.8034 0.9969 56.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 2 6 0.00 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 3 6 0.00 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 4 6 0.00 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 5 6 0.00 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 6 6 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 7 1 0.13 -0.03 0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 8 1 0.00 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 9 1 0.00 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 10 6 0.00 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 11 6 0.00 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 12 1 0.00 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 13 1 0.00 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 14 1 0.13 0.03 0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 15 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 16 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 18 1 -0.13 -0.03 0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 19 1 -0.13 0.03 0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 40 41 42 A" A' A' Frequencies -- 1498.3635 1519.2196 1642.0487 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.8891 75.9076 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 2 6 0.00 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.07 -0.21 3 6 0.00 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 4 6 0.00 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 5 6 0.00 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 6 6 0.00 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 7 1 0.01 -0.05 0.03 -0.02 -0.13 -0.02 -0.02 -0.09 0.02 8 1 0.00 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 9 1 0.00 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 10 6 0.00 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 11 6 0.00 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 12 1 0.00 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 13 1 0.00 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 14 1 0.01 0.05 0.03 0.02 -0.13 0.02 0.02 -0.09 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.03 0.02 -0.13 -0.02 0.02 -0.09 0.02 19 1 -0.01 0.05 0.03 -0.02 -0.13 0.02 -0.02 -0.09 -0.02 43 44 45 A" A" A' Frequencies -- 1660.0084 2657.8712 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.9065 0.0004 325.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.03 -0.02 0.38 -0.07 -0.32 -0.38 0.07 0.32 8 1 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 -0.01 -0.06 0.00 0.00 0.06 0.00 0.00 11 6 0.00 0.05 -0.01 0.06 0.00 0.00 0.06 0.00 0.00 12 1 0.00 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.03 -0.02 -0.38 -0.07 0.32 -0.38 -0.07 0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 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 0.03 0.03 -0.02 0.38 0.07 0.32 -0.38 -0.07 -0.32 19 1 0.03 -0.03 -0.02 -0.38 0.07 -0.32 -0.38 0.07 -0.32 46 47 48 A" A' A" Frequencies -- 2740.0806 2745.4391 2747.2007 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 257.3677 24.6339 4.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 7 1 0.39 -0.06 -0.29 -0.38 0.06 0.29 0.06 -0.01 -0.05 8 1 0.00 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 9 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 10 6 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 11 6 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 12 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 13 1 0.00 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 14 1 0.39 0.06 -0.29 0.38 0.06 -0.29 0.06 0.01 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.39 -0.06 -0.29 0.38 0.06 0.29 -0.06 -0.01 -0.05 19 1 -0.39 0.06 -0.29 -0.38 0.06 -0.29 -0.06 0.01 -0.05 49 50 51 A' A" A' Frequencies -- 2753.8326 2758.3001 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8888 329.5429 80.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 6 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 7 1 -0.06 0.01 0.05 -0.05 0.01 0.04 -0.08 0.01 0.06 8 1 0.00 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 9 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 13 1 0.00 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 14 1 0.06 0.01 -0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.01 0.05 0.05 0.01 0.04 0.08 0.01 0.06 19 1 -0.06 0.01 -0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 714.036792670.392033007.97335 X -0.00001 0.00000 1.00000 Y 1.00000 0.00000 0.00001 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752528 -107.651674 Total V=0 0.786098D+16 15.895477 36.600687 Vib (Bot) 0.240894D-60 -60.618173 -139.578503 Vib (Bot) 1 0.400703D+01 0.602823 1.388051 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854623D+00 -0.068225 -0.157095 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029831 4.673859 Vib (V=0) 1 0.453811D+01 0.656875 1.512510 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003491 -0.000004606 -0.000005018 2 6 0.000004720 -0.000000166 0.000000153 3 6 -0.000001272 -0.000000178 -0.000001916 4 6 -0.000001272 0.000000178 -0.000001916 5 6 0.000004720 0.000000166 0.000000153 6 6 -0.000003491 0.000004606 -0.000005018 7 1 -0.000008146 -0.000006221 0.000009736 8 1 -0.000000243 0.000000500 0.000003361 9 1 -0.000000348 0.000000342 -0.000000812 10 6 -0.000000595 0.000001499 -0.000010097 11 6 -0.000000595 -0.000001499 -0.000010097 12 1 -0.000000348 -0.000000342 -0.000000812 13 1 -0.000000243 -0.000000500 0.000003361 14 1 0.000008913 -0.000005551 0.000007047 15 8 -0.000031610 0.000000002 0.000070760 16 16 -0.000007341 -0.000000003 -0.000146873 17 8 0.000039876 0.000000001 0.000071207 18 1 0.000008913 0.000005551 0.000007046 19 1 -0.000008146 0.000006221 0.000009735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146873 RMS 0.000024927 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081188 RMS 0.000011107 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007857 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A3 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A6 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A14 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A15 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A18 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A19 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A22 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A28 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D7 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D11 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D15 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D18 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D19 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D20 -2.12966 0.00000 0.00000 0.00008 0.00008 -2.12959 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D23 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D26 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D27 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D30 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D31 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D32 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D35 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D39 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D40 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D41 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D42 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D43 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D44 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D45 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D48 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D49 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D50 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D51 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D52 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D53 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D54 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.256130D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,16) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,18) 1.11 -DE/DX = 0.0 ! ! R16 R(11,14) 1.11 -DE/DX = 0.0 ! ! R17 R(11,16) 1.7795 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5381 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5692 -DE/DX = 0.0 ! ! A20 A(3,10,16) 105.2566 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.5769 -DE/DX = 0.0 ! ! A22 A(7,10,16) 112.2717 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(16,10,18) 112.2587 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5769 -DE/DX = 0.0 ! ! A26 A(4,11,16) 105.2566 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.5692 -DE/DX = 0.0 ! ! A28 A(14,11,16) 112.2587 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.0913 -DE/DX = 0.0 ! ! A30 A(16,11,19) 112.2717 -DE/DX = 0.0 ! ! A31 A(10,16,11) 98.6392 -DE/DX = 0.0 ! ! A32 A(10,16,15) 109.364 -DE/DX = 0.0 ! ! A33 A(10,16,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(11,16,15) 109.364 -DE/DX = 0.0 ! ! A35 A(11,16,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(15,16,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0013 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0056 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9955 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9955 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0023 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9987 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0032 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -180.0032 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.976 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -180.0019 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -57.9912 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.0206 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 0.0014 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 122.0121 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0013 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0023 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -122.0121 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -0.0014 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 122.0206 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 57.9912 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 180.0019 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -57.976 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9944 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -180.0013 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0058 -DE/DX = 0.0 ! ! D37 D(3,10,16,11) -0.002 -DE/DX = 0.0 ! ! D38 D(3,10,16,15) -114.1365 -DE/DX = 0.0 ! ! D39 D(3,10,16,17) 114.1163 -DE/DX = 0.0 ! ! D40 D(7,10,16,11) 121.5641 -DE/DX = 0.0 ! ! D41 D(7,10,16,15) 7.4295 -DE/DX = 0.0 ! ! D42 D(7,10,16,17) -124.3176 -DE/DX = 0.0 ! ! D43 D(18,10,16,11) -121.5701 -DE/DX = 0.0 ! ! D44 D(18,10,16,15) 124.2954 -DE/DX = 0.0 ! ! D45 D(18,10,16,17) -7.4518 -DE/DX = 0.0 ! ! D46 D(4,11,16,10) 0.002 -DE/DX = 0.0 ! ! D47 D(4,11,16,15) 114.1365 -DE/DX = 0.0 ! ! D48 D(4,11,16,17) -114.1163 -DE/DX = 0.0 ! ! D49 D(14,11,16,10) 121.5701 -DE/DX = 0.0 ! ! D50 D(14,11,16,15) -124.2954 -DE/DX = 0.0 ! ! D51 D(14,11,16,17) 7.4518 -DE/DX = 0.0 ! ! D52 D(19,11,16,10) -121.5641 -DE/DX = 0.0 ! ! D53 D(19,11,16,15) -7.4295 -DE/DX = 0.0 ! ! 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,-0.00000015,0.00000349,-0.00000461,0.00000502,0.00000815,0.00000622,- 0.00000974,0.00000024,-0.00000050,-0.00000336,0.00000035,-0.00000034,0 .00000081,0.00000060,-0.00000150,0.00001010,0.00000060,0.00000150,0.00 001010,0.00000035,0.00000034,0.00000081,0.00000024,0.00000050,-0.00000 336,-0.00000891,0.00000555,-0.00000705,0.00003161,0.,-0.00007076,0.000 00734,0.,0.00014687,-0.00003988,0.,-0.00007121,-0.00000891,-0.00000555 ,-0.00000705,0.00000815,-0.00000622,-0.00000974|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:53:26 2018.