Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7760. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3 _cheletropic_product1ts_tsopt_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 0.65021 -0.73121 -0.65805 C 0.65154 0.73553 -0.65462 C 1.79779 1.41468 -0.05566 C 2.84017 0.72293 0.45905 C 2.83872 -0.72795 0.45582 C 1.79498 -1.41531 -0.06202 C -0.4761 -1.41495 -1.0212 C -0.47328 1.42326 -1.01457 H 1.782 2.50456 -0.05513 H 3.7041 1.22675 0.89146 H 3.70161 -1.23542 0.88604 H 1.77699 -2.50515 -0.0663 H -1.19598 -1.07288 -1.75841 H -1.19498 1.08537 -1.75182 S -1.80943 -0.0008 0.38677 O -1.40739 -0.00616 1.75136 O -3.11758 0.00119 -0.17715 H -0.58609 -2.47382 -0.81586 H -0.5813 2.48133 -0.80435 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4667 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4607 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3667 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3667 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3528 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4509 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0856 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4035 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4754 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4761 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4226 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8181 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1083 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3296 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8129 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1231 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3231 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5273 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9813 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4856 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6463 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7035 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6498 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6462 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6502 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7032 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5263 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.983 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4849 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.6963 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.411 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.4577 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.6572 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 114.0791 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.7076 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.3342 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.4698 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.6662 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 114.1919 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.436 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.2887 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.7976 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 106.1859 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.2678 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.8526 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 106.1925 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.6833 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.4293 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 83.4031 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.465 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 83.4171 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 129.7365 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0152 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2556 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.2672 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0036 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2349 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6265 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3614 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.5 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 32.7139 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.6614 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -165.523 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -157.3828 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.2419 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 4.3803 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2132 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6479 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.361 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.5001 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -32.5769 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.5761 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 165.5257 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 157.5 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.347 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -4.3974 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2571 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.9627 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6428 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1374 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0037 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7856 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7926 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0033 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2597 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6405 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.9596 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1402 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.1949 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 78.0057 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -57.7092 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.4755 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 176.2825 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -156.9066 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) 67.3785 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) -81.4369 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.1918 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -78.022 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 57.6412 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.4636 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -176.2874 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 156.8825 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) -67.4543 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) 81.4409 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650214 -0.731212 -0.658051 2 6 0 0.651538 0.735529 -0.654624 3 6 0 1.797794 1.414682 -0.055661 4 6 0 2.840172 0.722934 0.459045 5 6 0 2.838718 -0.727948 0.455822 6 6 0 1.794981 -1.415314 -0.062021 7 6 0 -0.476095 -1.414951 -1.021204 8 6 0 -0.473279 1.423255 -1.014570 9 1 0 1.781998 2.504559 -0.055132 10 1 0 3.704101 1.226747 0.891463 11 1 0 3.701606 -1.235415 0.886041 12 1 0 1.776993 -2.505151 -0.066298 13 1 0 -1.195979 -1.072879 -1.758413 14 1 0 -1.194975 1.085371 -1.751818 15 16 0 -1.809431 -0.000800 0.386770 16 8 0 -1.407388 -0.006161 1.751357 17 8 0 -3.117578 0.001187 -0.177153 18 1 0 -0.586085 -2.473823 -0.815862 19 1 0 -0.581298 2.481331 -0.804350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466746 0.000000 3 C 2.506925 1.460790 0.000000 4 C 2.856284 2.455715 1.352771 0.000000 5 C 2.455662 2.856328 2.436391 1.450886 0.000000 6 C 1.460732 2.506944 2.830005 2.436399 1.352782 7 C 1.366730 2.455708 3.756284 4.214180 3.693449 8 C 2.455824 1.366653 2.465229 3.693365 4.214149 9 H 3.480612 2.183300 1.089992 2.135017 3.439016 10 H 3.944721 3.456851 2.136907 1.089581 2.181629 11 H 3.456795 3.944767 3.396221 2.181634 1.089581 12 H 2.183269 3.480630 3.919903 3.439021 2.135022 13 H 2.176226 2.811051 4.248529 4.942932 4.615257 14 H 2.810876 2.176197 3.455729 4.615375 4.942922 15 S 2.770380 2.771832 3.900180 4.706147 4.705189 16 O 3.250334 3.252388 3.944274 4.499268 4.497644 17 O 3.868324 3.869557 5.116015 6.034936 6.034050 18 H 2.142436 3.443494 4.623987 4.856324 4.049017 19 H 3.443611 2.142458 2.712629 4.049023 4.856338 6 7 8 9 10 6 C 0.000000 7 C 2.465323 0.000000 8 C 3.756305 2.838215 0.000000 9 H 3.919901 4.625455 2.678808 0.000000 10 H 3.396227 5.301972 4.595877 2.494659 0.000000 11 H 2.136915 4.595977 5.301935 4.307912 2.462169 12 H 1.089994 2.678953 4.625507 5.009725 4.307913 13 H 3.455553 1.085690 2.703014 4.956569 6.026683 14 H 4.248373 2.702257 1.085608 3.708801 5.568471 15 S 3.897954 2.400000 2.403537 4.401189 5.671034 16 O 3.940713 3.246397 3.250560 4.442893 5.327926 17 O 5.113997 3.113728 3.117028 5.503418 7.012791 18 H 2.712599 1.084192 3.903771 5.565143 5.917337 19 H 4.624024 3.903730 1.084152 2.479322 4.776443 11 12 13 14 15 11 H 0.000000 12 H 2.494657 0.000000 13 H 5.568294 3.708533 0.000000 14 H 6.026678 4.956351 2.158260 0.000000 15 S 5.669663 4.397668 2.475376 2.476062 0.000000 16 O 5.325566 4.437240 3.674380 3.675431 1.422591 17 O 7.011479 5.500077 2.710451 2.711352 1.424522 18 H 4.776445 2.479307 1.795276 3.730231 3.009774 19 H 5.917338 5.565183 3.731016 1.795271 3.014640 16 17 18 19 16 O 0.000000 17 O 2.577587 0.000000 18 H 3.654382 3.597510 0.000000 19 H 3.660830 3.602389 4.955170 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650214 -0.731212 -0.658051 2 6 0 0.651538 0.735529 -0.654624 3 6 0 1.797794 1.414682 -0.055661 4 6 0 2.840172 0.722934 0.459045 5 6 0 2.838718 -0.727948 0.455822 6 6 0 1.794981 -1.415314 -0.062021 7 6 0 -0.476095 -1.414951 -1.021204 8 6 0 -0.473279 1.423255 -1.014570 9 1 0 1.781998 2.504559 -0.055132 10 1 0 3.704101 1.226747 0.891463 11 1 0 3.701606 -1.235415 0.886041 12 1 0 1.776993 -2.505151 -0.066298 13 1 0 -1.195979 -1.072879 -1.758413 14 1 0 -1.194975 1.085371 -1.751818 15 16 0 -1.809431 -0.000800 0.386770 16 8 0 -1.407388 -0.006161 1.751357 17 8 0 -3.117578 0.001187 -0.177153 18 1 0 -0.586085 -2.473823 -0.815862 19 1 0 -0.581298 2.481331 -0.804350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9755418 0.7025685 0.6578681 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.228726506890 -1.381790371682 -1.243536149997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.231228480719 1.389948426214 -1.237060058540 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 3.397338387982 2.673361616962 -0.105184024808 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 5.367147346043 1.366147360742 0.867469354145 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 5.364399707562 -1.375622270415 0.861378766818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.392022633848 -2.674555780245 -0.117202683014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.899689033127 -2.673869846155 -1.929795864333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.894367609947 2.689562202603 -1.917259421168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.367488256472 4.732930665239 -0.104184359684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 6.999736546205 2.318215966813 1.684620949075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 6.995021719070 -2.334595908026 1.674374853982 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.358030257684 -4.734049240020 -0.125285041684 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 -2.260072646070 -2.027447459995 -3.322918977032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.258175395716 2.051053966321 -3.310456233185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.419328938970 -0.001511767036 0.730889397890 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.659577775240 -0.011642582373 3.309585112386 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.891368510558 0.002243097768 -0.334770632145 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 -1.107539993467 -4.674847937704 -1.541755720754 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 -1.098493954099 4.689036068646 -1.520001193512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5443100809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.365171893367E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 1.0001 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.86D-04 Max=5.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.99D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.39D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.71D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17796 -1.10895 -1.09296 -1.03211 -0.99884 Alpha occ. eigenvalues -- -0.91173 -0.85766 -0.78181 -0.73638 -0.73063 Alpha occ. eigenvalues -- -0.64129 -0.62062 -0.60252 -0.55272 -0.55241 Alpha occ. eigenvalues -- -0.54178 -0.53769 -0.53234 -0.52072 -0.51067 Alpha occ. eigenvalues -- -0.48245 -0.46646 -0.44273 -0.43357 -0.43044 Alpha occ. eigenvalues -- -0.41484 -0.40145 -0.33015 -0.32980 Alpha virt. eigenvalues -- -0.05268 -0.01503 0.01760 0.02747 0.04328 Alpha virt. eigenvalues -- 0.08166 0.10369 0.12924 0.13318 0.14634 Alpha virt. eigenvalues -- 0.15850 0.17096 0.17727 0.18396 0.19708 Alpha virt. eigenvalues -- 0.19769 0.20258 0.20416 0.20837 0.21371 Alpha virt. eigenvalues -- 0.21490 0.21494 0.22090 0.29303 0.29764 Alpha virt. eigenvalues -- 0.30432 0.30764 0.34147 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17796 -1.10895 -1.09296 -1.03211 -0.99884 1 1 C 1S 0.05955 0.41261 -0.05900 -0.25076 0.30275 2 1PX -0.02486 0.02791 -0.00136 0.18458 -0.00209 3 1PY 0.00951 0.05779 -0.00532 -0.02498 -0.20464 4 1PZ 0.00328 0.03234 0.00491 0.06824 0.01685 5 2 C 1S 0.05940 0.41253 -0.05910 -0.25052 -0.30313 6 1PX -0.02477 0.02783 -0.00132 0.18456 0.00183 7 1PY -0.00957 -0.05803 0.00523 0.02447 -0.20454 8 1PZ 0.00321 0.03205 0.00491 0.06836 -0.01771 9 3 C 1S 0.01779 0.32711 -0.04596 0.17583 -0.37942 10 1PX -0.00940 -0.01686 0.00056 0.15186 0.03779 11 1PY -0.00694 -0.11561 0.01540 -0.06462 0.00315 12 1PZ -0.00278 -0.00815 0.00203 0.07127 0.01808 13 4 C 1S 0.00842 0.29677 -0.04382 0.38849 -0.17126 14 1PX -0.00559 -0.09844 0.01318 -0.03822 0.07538 15 1PY -0.00156 -0.04385 0.00646 -0.06360 -0.11888 16 1PZ -0.00230 -0.04902 0.00710 -0.02068 0.03708 17 5 C 1S 0.00843 0.29679 -0.04379 0.38841 0.17157 18 1PX -0.00560 -0.09836 0.01315 -0.03805 -0.07561 19 1PY 0.00157 0.04426 -0.00653 0.06382 -0.11850 20 1PZ -0.00230 -0.04884 0.00707 -0.02038 -0.03762 21 6 C 1S 0.01785 0.32716 -0.04588 0.17560 0.37947 22 1PX -0.00943 -0.01665 0.00050 0.15204 -0.03762 23 1PY 0.00696 0.11569 -0.01541 0.06400 0.00334 24 1PZ -0.00276 -0.00765 0.00196 0.07159 -0.01800 25 7 C 1S 0.06514 0.20214 -0.05206 -0.31649 0.30563 26 1PX -0.00752 0.08865 0.00019 -0.05468 0.10084 27 1PY 0.02604 0.06582 -0.01400 -0.08000 -0.00049 28 1PZ 0.01769 0.03122 0.00565 -0.01077 0.03647 29 8 C 1S 0.06476 0.20207 -0.05210 -0.31612 -0.30595 30 1PX -0.00746 0.08848 0.00013 -0.05443 -0.10095 31 1PY -0.02607 -0.06614 0.01398 0.08017 -0.00001 32 1PZ 0.01740 0.03090 0.00563 -0.01037 -0.03650 33 9 H 1S 0.00601 0.10016 -0.01458 0.04600 -0.17348 34 10 H 1S 0.00150 0.08422 -0.01291 0.14443 -0.06881 35 11 H 1S 0.00150 0.08422 -0.01290 0.14440 0.06894 36 12 H 1S 0.00604 0.10018 -0.01454 0.04589 0.17348 37 13 H 1S 0.03825 0.07051 -0.03730 -0.14280 0.09341 38 14 H 1S 0.03812 0.07050 -0.03728 -0.14271 -0.09351 39 15 S 1S 0.63466 -0.02813 -0.00719 -0.01949 0.00001 40 1PX -0.15130 0.11746 0.30405 -0.09420 0.00011 41 1PY -0.00072 -0.00010 -0.00138 -0.00007 -0.04630 42 1PZ 0.14272 0.00093 0.36857 0.06945 -0.00033 43 1D 0 0.04227 0.00520 0.07538 0.00323 -0.00001 44 1D+1 0.07579 -0.01503 -0.00908 0.01560 -0.00004 45 1D-1 -0.00048 0.00002 -0.00035 -0.00007 0.00347 46 1D+2 0.05253 -0.01217 -0.04284 0.00722 0.00000 47 1D-2 -0.00029 0.00004 0.00002 -0.00003 -0.00411 48 16 O 1S 0.44616 0.02051 0.58771 0.05872 -0.00026 49 1PX -0.09939 0.01861 -0.03109 -0.02518 0.00006 50 1PY 0.00092 0.00001 0.00071 0.00007 -0.01099 51 1PZ -0.24399 -0.00832 -0.18057 -0.00456 -0.00001 52 17 O 1S 0.42931 -0.15392 -0.57032 0.08866 -0.00007 53 1PX 0.22565 -0.04645 -0.17763 0.00905 0.00000 54 1PY -0.00049 0.00010 0.00016 -0.00006 -0.01112 55 1PZ 0.12585 -0.03186 -0.04569 0.03027 -0.00008 56 18 H 1S 0.02202 0.06589 -0.01746 -0.10608 0.14127 57 19 H 1S 0.02184 0.06585 -0.01748 -0.10592 -0.14136 6 7 8 9 10 O O O O O Eigenvalues -- -0.91173 -0.85766 -0.78181 -0.73638 -0.73063 1 1 C 1S 0.13188 -0.19618 0.20841 -0.20988 -0.02848 2 1PX -0.15825 -0.21445 -0.03882 -0.13503 0.03083 3 1PY -0.08648 -0.06924 0.31074 0.12442 0.04351 4 1PZ -0.06120 -0.08595 -0.03132 -0.06390 0.05882 5 2 C 1S -0.13223 -0.19589 0.20835 0.20948 -0.03148 6 1PX 0.15801 -0.21443 -0.03940 0.13588 0.02857 7 1PY -0.08704 0.07023 -0.31056 0.12305 -0.04557 8 1PZ 0.06077 -0.08565 -0.03275 0.06536 0.05743 9 3 C 1S 0.28509 -0.19025 -0.28794 0.12846 0.03873 10 1PX 0.16705 0.14882 -0.01972 -0.25914 0.01302 11 1PY -0.01377 0.01598 -0.19897 0.01299 -0.00997 12 1PZ 0.07924 0.08108 -0.01447 -0.13294 0.01687 13 4 C 1S 0.28303 0.29398 0.10068 -0.24326 -0.03082 14 1PX -0.06430 0.15430 0.10628 -0.06871 -0.05434 15 1PY 0.18698 -0.11745 -0.20269 -0.14884 0.03312 16 1PZ -0.03261 0.07864 0.05050 -0.03538 -0.02222 17 5 C 1S -0.28273 0.29427 0.10061 0.24270 -0.03449 18 1PX 0.06476 0.15451 0.10668 0.06752 -0.05552 19 1PY 0.18678 0.11660 0.20229 -0.14959 -0.03066 20 1PZ 0.03349 0.07915 0.05140 0.03435 -0.02292 21 6 C 1S -0.28519 -0.19013 -0.28793 -0.12785 0.04080 22 1PX -0.16689 0.14902 -0.01939 0.25927 0.00913 23 1PY -0.01310 -0.01664 0.19906 0.01210 0.00969 24 1PZ -0.07921 0.08114 -0.01361 0.13323 0.01495 25 7 C 1S 0.35598 0.27985 -0.17004 0.24476 -0.08497 26 1PX 0.03142 -0.10698 0.06131 -0.20166 -0.06626 27 1PY -0.00099 -0.00958 0.17593 -0.06765 0.05107 28 1PZ 0.00382 -0.05028 0.01385 -0.08908 0.04403 29 8 C 1S -0.35595 0.28013 -0.17003 -0.24627 -0.08085 30 1PX -0.03155 -0.10685 0.06089 0.20061 -0.06911 31 1PY -0.00084 0.01001 -0.17608 -0.06921 -0.04990 32 1PZ -0.00388 -0.05020 0.01297 0.08938 0.04203 33 9 H 1S 0.11787 -0.07526 -0.24920 0.06811 0.01029 34 10 H 1S 0.13873 0.18890 0.05214 -0.19358 -0.03689 35 11 H 1S -0.13857 0.18906 0.05210 0.19293 -0.03987 36 12 H 1S -0.11791 -0.07521 -0.24919 -0.06799 0.01138 37 13 H 1S 0.14527 0.19367 -0.08306 0.20821 -0.01628 38 14 H 1S -0.14519 0.19381 -0.08299 -0.20863 -0.01279 39 15 S 1S 0.00017 0.08789 -0.00286 0.00393 0.50639 40 1PX 0.00022 0.07566 0.00561 0.00062 0.06603 41 1PY -0.06489 0.00004 0.00021 -0.08623 0.00087 42 1PZ -0.00044 -0.06800 0.00254 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47665 52 17 O 1S 0.00000 1.87402 53 1PX 0.00000 0.00000 1.52508 54 1PY 0.00000 0.00000 0.00000 1.63166 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62953 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 0.83428 57 19 H 1S 0.00000 0.83433 Gross orbital populations: 1 1 1 C 1S 1.09050 2 1PX 0.94234 3 1PY 0.95234 4 1PZ 0.95842 5 2 C 1S 1.09050 6 1PX 0.94246 7 1PY 0.95234 8 1PZ 0.95850 9 3 C 1S 1.11108 10 1PX 0.98492 11 1PY 1.07231 12 1PZ 1.00519 13 4 C 1S 1.10833 14 1PX 1.03420 15 1PY 0.99047 16 1PZ 0.99138 17 5 C 1S 1.10833 18 1PX 1.03404 19 1PY 0.99073 20 1PZ 0.99113 21 6 C 1S 1.11107 22 1PX 0.98497 23 1PY 1.07226 24 1PZ 1.00529 25 7 C 1S 1.13239 26 1PX 1.05901 27 1PY 1.13241 28 1PZ 1.08183 29 8 C 1S 1.13238 30 1PX 1.05906 31 1PY 1.13179 32 1PZ 1.08194 33 9 H 1S 0.84420 34 10 H 1S 0.84962 35 11 H 1S 0.84962 36 12 H 1S 0.84418 37 13 H 1S 0.82357 38 14 H 1S 0.82368 39 15 S 1S 1.83129 40 1PX 0.82220 41 1PY 0.75679 42 1PZ 0.81309 43 1D 0 0.10859 44 1D+1 0.21016 45 1D-1 0.05394 46 1D+2 0.06994 47 1D-2 0.04503 48 16 O 1S 1.87451 49 1PX 1.65729 50 1PY 1.62280 51 1PZ 1.47665 52 17 O 1S 1.87402 53 1PX 1.52508 54 1PY 1.63166 55 1PZ 1.62953 56 18 H 1S 0.83428 57 19 H 1S 0.83433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943598 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943809 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173506 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124369 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124237 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173600 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405644 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405172 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844200 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849615 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844181 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823572 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823683 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.711030 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631259 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.660289 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834283 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834331 Mulliken charges: 1 1 C 0.056402 2 C 0.056191 3 C -0.173506 4 C -0.124369 5 C -0.124237 6 C -0.173600 7 C -0.405644 8 C -0.405172 9 H 0.155800 10 H 0.150385 11 H 0.150378 12 H 0.155819 13 H 0.176428 14 H 0.176317 15 S 1.288970 16 O -0.631259 17 O -0.660289 18 H 0.165717 19 H 0.165669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056402 2 C 0.056191 3 C -0.017706 4 C 0.026016 5 C 0.026141 6 C -0.017781 7 C -0.063500 8 C -0.063187 15 S 1.288970 16 O -0.631259 17 O -0.660289 APT charges: 1 1 C 0.056402 2 C 0.056191 3 C -0.173506 4 C -0.124369 5 C -0.124237 6 C -0.173600 7 C -0.405644 8 C -0.405172 9 H 0.155800 10 H 0.150385 11 H 0.150378 12 H 0.155819 13 H 0.176428 14 H 0.176317 15 S 1.288970 16 O -0.631259 17 O -0.660289 18 H 0.165717 19 H 0.165669 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056402 2 C 0.056191 3 C -0.017706 4 C 0.026016 5 C 0.026141 6 C -0.017781 7 C -0.063500 8 C -0.063187 15 S 1.288970 16 O -0.631259 17 O -0.660289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2704 Y= 0.0083 Z= -1.9156 Tot= 3.7902 N-N= 3.375443100809D+02 E-N=-6.031964890189D+02 KE=-3.433746950681D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177957 -0.910529 2 O -1.108947 -1.100721 3 O -1.092963 -0.872789 4 O -1.032107 -1.025068 5 O -0.998837 -1.003618 6 O -0.911725 -0.910747 7 O -0.857663 -0.858731 8 O -0.781812 -0.776761 9 O -0.736379 -0.735715 10 O -0.730633 -0.606447 11 O -0.641288 -0.624162 12 O -0.620622 -0.576867 13 O -0.602521 -0.608025 14 O -0.552720 -0.468001 15 O -0.552413 -0.405107 16 O -0.541783 -0.436112 17 O -0.537693 -0.519543 18 O -0.532340 -0.418868 19 O -0.520720 -0.531249 20 O -0.510671 -0.481261 21 O -0.482453 -0.441417 22 O -0.466465 -0.448585 23 O -0.442728 -0.438134 24 O -0.433569 -0.269493 25 O -0.430436 -0.269674 26 O -0.414836 -0.386377 27 O -0.401452 -0.406929 28 O -0.330151 -0.344853 29 O -0.329796 -0.292949 30 V -0.052681 -0.298377 31 V -0.015029 -0.167333 32 V 0.017596 -0.260533 33 V 0.027468 -0.237342 34 V 0.043278 -0.100211 35 V 0.081657 -0.238679 36 V 0.103693 -0.033921 37 V 0.129240 -0.215985 38 V 0.133181 -0.208758 39 V 0.146343 -0.229997 40 V 0.158503 -0.196499 41 V 0.170961 -0.215660 42 V 0.177268 -0.197556 43 V 0.183960 -0.208531 44 V 0.197079 -0.235317 45 V 0.197686 -0.221282 46 V 0.202585 -0.239881 47 V 0.204155 -0.242399 48 V 0.208371 -0.268413 49 V 0.213715 -0.225658 50 V 0.214900 -0.230026 51 V 0.214943 -0.231299 52 V 0.220898 -0.230922 53 V 0.293033 -0.070726 54 V 0.297638 -0.123979 55 V 0.304316 -0.090542 56 V 0.307638 -0.106291 57 V 0.341466 -0.038217 Total kinetic energy from orbitals=-3.433746950681D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.589 -0.108 80.206 31.165 -0.025 56.457 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042754 0.000020464 -0.000005785 2 6 0.000007097 0.000025344 -0.000013124 3 6 0.000055060 0.000063081 0.000039218 4 6 0.000015226 0.000043813 -0.000033079 5 6 0.000016607 -0.000042618 -0.000032503 6 6 0.000053594 -0.000064522 0.000041394 7 6 0.002719540 -0.003026510 -0.002957165 8 6 0.002721308 0.002936465 -0.002876841 9 1 -0.000008318 0.000011457 -0.000009100 10 1 -0.000003291 0.000000718 0.000021829 11 1 -0.000003217 -0.000000783 0.000021539 12 1 -0.000008336 -0.000011376 -0.000009297 13 1 0.000017736 0.000022142 0.000004585 14 1 0.000013996 -0.000008087 -0.000001723 15 16 -0.005558684 0.000035159 0.005873240 16 8 0.000000287 0.000000773 -0.000026377 17 8 -0.000049283 -0.000000162 0.000003744 18 1 -0.000016782 -0.000012381 -0.000021713 19 1 -0.000015294 0.000007022 -0.000018842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873240 RMS 0.001420615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003708441 RMS 0.000568183 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02344 0.00518 0.00591 0.00693 0.00822 Eigenvalues --- 0.00865 0.01056 0.01383 0.01496 0.01607 Eigenvalues --- 0.01729 0.01965 0.02020 0.02226 0.02303 Eigenvalues --- 0.02552 0.02864 0.03012 0.03192 0.03506 Eigenvalues --- 0.03569 0.04272 0.06522 0.07902 0.10212 Eigenvalues --- 0.10356 0.10916 0.11044 0.11056 0.11460 Eigenvalues --- 0.14752 0.14852 0.15963 0.22833 0.23465 Eigenvalues --- 0.25902 0.26183 0.26983 0.27102 0.27503 Eigenvalues --- 0.27976 0.30262 0.36687 0.38661 0.42336 Eigenvalues --- 0.49925 0.52542 0.57340 0.61441 0.64398 Eigenvalues --- 0.70786 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.51665 -0.51638 0.30471 -0.30430 0.24373 D22 R20 R19 A29 A41 1 -0.24351 -0.12781 -0.12757 0.10379 -0.08408 RFO step: Lambda0=1.089009191D-03 Lambda=-2.61833430D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02200930 RMS(Int)= 0.00059821 Iteration 2 RMS(Cart)= 0.00052691 RMS(Int)= 0.00019950 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00019950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77175 0.00071 0.00000 -0.01433 -0.01453 2.75722 R2 2.76038 0.00005 0.00000 -0.00696 -0.00699 2.75339 R3 2.58275 0.00045 0.00000 0.01532 0.01524 2.59799 R4 2.76049 0.00005 0.00000 -0.00704 -0.00707 2.75342 R5 2.58260 0.00040 0.00000 0.01540 0.01535 2.59795 R6 2.55637 0.00005 0.00000 0.00423 0.00427 2.56063 R7 2.05979 0.00001 0.00000 -0.00021 -0.00021 2.05958 R8 2.74178 0.00013 0.00000 -0.00573 -0.00566 2.73612 R9 2.05901 0.00001 0.00000 -0.00008 -0.00008 2.05893 R10 2.55639 0.00005 0.00000 0.00421 0.00425 2.56064 R11 2.05901 0.00001 0.00000 -0.00009 -0.00009 2.05892 R12 2.05979 0.00001 0.00000 -0.00021 -0.00021 2.05958 R13 2.05166 -0.00007 0.00000 0.00042 0.00057 2.05223 R14 4.53534 0.00371 0.00000 -0.07963 -0.07980 4.45554 R15 2.04883 0.00001 0.00000 -0.00010 -0.00010 2.04873 R16 2.05150 -0.00006 0.00000 0.00054 0.00071 2.05221 R17 4.54203 0.00365 0.00000 -0.08599 -0.08617 4.45585 R18 2.04875 0.00000 0.00000 -0.00005 -0.00005 2.04870 R19 4.67778 0.00094 0.00000 -0.00019 -0.00001 4.67777 R20 4.67908 0.00092 0.00000 -0.00129 -0.00111 4.67797 R21 2.68831 -0.00003 0.00000 0.00362 0.00362 2.69192 R22 2.69196 0.00004 0.00000 0.00314 0.00314 2.69510 A1 2.05631 -0.00005 0.00000 0.00308 0.00317 2.05949 A2 2.09629 0.00005 0.00000 -0.00665 -0.00720 2.08908 A3 2.11760 0.00002 0.00000 0.00137 0.00175 2.11935 A4 2.05622 -0.00005 0.00000 0.00315 0.00323 2.05945 A5 2.09654 0.00006 0.00000 -0.00685 -0.00739 2.08915 A6 2.11749 0.00002 0.00000 0.00147 0.00184 2.11933 A7 2.12105 -0.00003 0.00000 -0.00225 -0.00235 2.11870 A8 2.04171 0.00000 0.00000 0.00303 0.00308 2.04479 A9 2.12032 0.00003 0.00000 -0.00082 -0.00077 2.11956 A10 2.10568 0.00008 0.00000 -0.00096 -0.00095 2.10472 A11 2.12413 -0.00004 0.00000 -0.00147 -0.00148 2.12265 A12 2.05338 -0.00004 0.00000 0.00243 0.00242 2.05580 A13 2.10567 0.00008 0.00000 -0.00096 -0.00096 2.10472 A14 2.05338 -0.00004 0.00000 0.00242 0.00242 2.05580 A15 2.12412 -0.00004 0.00000 -0.00146 -0.00147 2.12266 A16 2.12103 -0.00003 0.00000 -0.00223 -0.00233 2.11870 A17 2.04174 0.00000 0.00000 0.00301 0.00306 2.04480 A18 2.12031 0.00003 0.00000 -0.00081 -0.00076 2.11955 A19 2.17636 0.00007 0.00000 -0.00910 -0.00983 2.16653 A20 1.57797 0.00069 0.00000 0.02097 0.02121 1.59918 A21 2.11984 0.00010 0.00000 -0.00556 -0.00554 2.11430 A22 1.94879 0.00001 0.00000 0.00166 0.00124 1.95003 A23 1.99106 -0.00019 0.00000 -0.01692 -0.01705 1.97401 A24 2.17656 0.00008 0.00000 -0.00917 -0.00995 2.16661 A25 1.57663 0.00071 0.00000 0.02216 0.02241 1.59904 A26 2.12005 0.00009 0.00000 -0.00571 -0.00571 2.11434 A27 1.94894 0.00000 0.00000 0.00153 0.00109 1.95003 A28 1.99302 -0.00021 0.00000 -0.01907 -0.01919 1.97383 A29 1.26425 -0.00081 0.00000 0.01879 0.01843 1.28268 A30 1.17441 -0.00045 0.00000 0.01597 0.01615 1.19056 A31 1.98614 0.00005 0.00000 -0.00598 -0.00585 1.98029 A32 1.85329 0.00020 0.00000 0.02178 0.02155 1.87484 A33 1.17404 -0.00045 0.00000 0.01636 0.01649 1.19053 A34 1.98710 0.00004 0.00000 -0.00726 -0.00714 1.97996 A35 1.85341 0.00021 0.00000 0.02163 0.02139 1.87480 A36 0.90204 -0.00009 0.00000 0.01313 0.01385 0.91589 A37 2.43350 -0.00017 0.00000 -0.00309 -0.00328 2.43022 A38 1.45566 0.00027 0.00000 0.02313 0.02308 1.47874 A39 2.43412 -0.00017 0.00000 -0.00404 -0.00427 2.42985 A40 1.45590 0.00026 0.00000 0.02286 0.02282 1.47872 A41 2.26433 -0.00004 0.00000 -0.02538 -0.02540 2.23893 D1 0.00027 0.00000 0.00000 -0.00040 -0.00040 -0.00013 D2 -2.97152 -0.00019 0.00000 0.01400 0.01385 -2.95767 D3 2.97172 0.00019 0.00000 -0.01451 -0.01437 2.95736 D4 -0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00018 D5 -0.02155 0.00006 0.00000 -0.00428 -0.00429 -0.02584 D6 3.13507 0.00006 0.00000 -0.00166 -0.00167 3.13341 D7 -2.99082 -0.00014 0.00000 0.01083 0.01084 -2.97998 D8 0.16581 -0.00014 0.00000 0.01346 0.01347 0.17928 D9 0.57097 -0.00092 0.00000 0.08679 0.08647 0.65744 D10 -0.81440 0.00009 0.00000 0.02647 0.02632 -0.78807 D11 -2.88892 -0.00020 0.00000 0.03433 0.03421 -2.85471 D12 -2.74685 -0.00072 0.00000 0.07230 0.07212 -2.67473 D13 2.15098 0.00028 0.00000 0.01198 0.01196 2.16294 D14 0.07645 -0.00001 0.00000 0.01984 0.01986 0.09631 D15 0.02117 -0.00006 0.00000 0.00485 0.00486 0.02603 D16 -3.13545 -0.00006 0.00000 0.00220 0.00221 -3.13324 D17 2.99081 0.00014 0.00000 -0.01059 -0.01060 2.98022 D18 -0.16581 0.00014 0.00000 -0.01323 -0.01324 -0.17905 D19 -0.56857 0.00090 0.00000 -0.08890 -0.08857 -0.65715 D20 0.81291 -0.00007 0.00000 -0.02481 -0.02469 0.78822 D21 2.88897 0.00021 0.00000 -0.03452 -0.03440 2.85456 D22 2.74889 0.00070 0.00000 -0.07411 -0.07391 2.67498 D23 -2.15281 -0.00027 0.00000 -0.01003 -0.01003 -2.16284 D24 -0.07675 0.00001 0.00000 -0.01973 -0.01974 -0.09649 D25 -0.02194 0.00006 0.00000 -0.00467 -0.00467 -0.02661 D26 3.12349 0.00003 0.00000 -0.00339 -0.00339 3.12010 D27 3.13536 0.00006 0.00000 -0.00194 -0.00194 3.13342 D28 -0.00240 0.00003 0.00000 -0.00066 -0.00066 -0.00306 D29 0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00004 D30 -3.13785 -0.00003 0.00000 0.00114 0.00114 -3.13671 D31 3.13797 0.00003 0.00000 -0.00134 -0.00135 3.13663 D32 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D33 0.02199 -0.00006 0.00000 0.00462 0.00462 0.02660 D34 -3.13532 -0.00006 0.00000 0.00191 0.00191 -3.13341 D35 -3.12343 -0.00003 0.00000 0.00333 0.00333 -3.12011 D36 0.00245 -0.00003 0.00000 0.00062 0.00062 0.00307 D37 0.89352 -0.00051 0.00000 -0.01674 -0.01681 0.87671 D38 1.36146 -0.00054 0.00000 -0.01686 -0.01707 1.34438 D39 -1.00722 -0.00026 0.00000 -0.01652 -0.01652 -1.02374 D40 2.67865 -0.00052 0.00000 0.00508 0.00528 2.68393 D41 3.07671 -0.00007 0.00000 -0.01699 -0.01714 3.05957 D42 -2.73854 -0.00011 0.00000 -0.01711 -0.01741 -2.75594 D43 1.17598 0.00018 0.00000 -0.01676 -0.01686 1.15912 D44 -1.42134 -0.00009 0.00000 0.00483 0.00495 -1.41640 D45 -0.89347 0.00050 0.00000 0.01667 0.01672 -0.87674 D46 -1.36174 0.00053 0.00000 0.01714 0.01730 -1.34444 D47 1.00603 0.00025 0.00000 0.01813 0.01809 1.02412 D48 -2.67845 0.00052 0.00000 -0.00536 -0.00558 -2.68402 D49 -3.07679 0.00007 0.00000 0.01709 0.01727 -3.05953 D50 2.73812 0.00011 0.00000 0.01756 0.01784 2.75596 D51 -1.17730 -0.00017 0.00000 0.01855 0.01864 -1.15866 D52 1.42141 0.00009 0.00000 -0.00494 -0.00503 1.41638 Item Value Threshold Converged? Maximum Force 0.003708 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.103303 0.001800 NO RMS Displacement 0.022024 0.001200 NO Predicted change in Energy= 4.362283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655824 -0.727858 -0.651620 2 6 0 0.656754 0.731193 -0.647855 3 6 0 1.800274 1.412932 -0.055758 4 6 0 2.849678 0.721343 0.450759 5 6 0 2.848794 -0.726544 0.446913 6 6 0 1.798517 -1.414140 -0.063225 7 6 0 -0.488135 -1.407302 -0.997707 8 6 0 -0.486213 1.413945 -0.990610 9 1 0 1.783065 2.502673 -0.053074 10 1 0 3.715441 1.227639 0.876449 11 1 0 3.713950 -1.236155 0.869868 12 1 0 1.779967 -2.503859 -0.066324 13 1 0 -1.173933 -1.088633 -1.777135 14 1 0 -1.172477 1.100167 -1.771601 15 16 0 -1.813079 0.000700 0.351786 16 8 0 -1.428835 -0.002684 1.723485 17 8 0 -3.129438 0.002999 -0.197031 18 1 0 -0.608669 -2.458689 -0.762297 19 1 0 -0.605480 2.464214 -0.749684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459056 0.000000 3 C 2.499559 1.457046 0.000000 4 C 2.851038 2.452747 1.355029 0.000000 5 C 2.452732 2.851062 2.435042 1.447893 0.000000 6 C 1.457031 2.499574 2.827082 2.435038 1.355032 7 C 1.374796 2.450781 3.752039 4.215469 3.699385 8 C 2.450812 1.374774 2.470216 3.699380 4.215500 9 H 3.473508 2.181853 1.089881 2.136503 3.437093 10 H 3.939570 3.453336 2.138038 1.089538 2.180461 11 H 3.453321 3.939593 3.396557 2.180463 1.089536 12 H 2.181845 3.473521 3.916857 3.437089 2.136504 13 H 2.178291 2.817526 4.250513 4.942567 4.610838 14 H 2.817573 2.178309 3.446620 4.610870 4.942601 15 S 2.762807 2.762784 3.900873 4.719155 4.719216 16 O 3.242345 3.242146 3.949280 4.522137 4.522358 17 O 3.881883 3.881850 5.129320 6.056854 6.056910 18 H 2.146385 3.433619 4.614287 4.852244 4.051736 19 H 3.433631 2.146384 2.715581 4.051763 4.852298 6 7 8 9 10 6 C 0.000000 7 C 2.470239 0.000000 8 C 3.752080 2.821257 0.000000 9 H 3.916857 4.619371 2.685875 0.000000 10 H 3.396554 5.303341 4.601577 2.494754 0.000000 11 H 2.138042 4.601591 5.303374 4.308012 2.463803 12 H 1.089881 2.685926 4.619422 5.006550 4.308010 13 H 3.446578 1.085991 2.711914 4.961219 6.025993 14 H 4.250541 2.711943 1.085985 3.695347 5.560590 15 S 3.900979 2.357770 2.357936 4.399549 5.687282 16 O 3.949727 3.203553 3.203387 4.444016 5.356746 17 O 5.129418 3.099438 3.099545 5.513781 7.035941 18 H 2.715572 1.084140 3.881291 5.553242 5.913749 19 H 4.614332 3.881227 1.084128 2.488352 4.779517 11 12 13 14 15 11 H 0.000000 12 H 2.494758 0.000000 13 H 5.560556 3.695303 0.000000 14 H 6.026021 4.961240 2.188807 0.000000 15 S 5.687378 4.399729 2.475370 2.475473 0.000000 16 O 5.357084 4.444738 3.674044 3.673911 1.424505 17 O 7.036031 5.513954 2.740874 2.740938 1.426186 18 H 4.779496 2.488374 1.796238 3.741928 2.956413 19 H 5.913811 5.553295 3.741859 1.796225 2.956422 16 17 18 19 16 O 0.000000 17 O 2.565241 0.000000 18 H 3.589393 3.568433 0.000000 19 H 3.588881 3.568384 4.922920 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656274 -0.729670 -0.644965 2 6 0 0.656210 0.729386 -0.645231 3 6 0 1.801701 1.413536 -0.059762 4 6 0 2.853673 0.724064 0.444309 5 6 0 2.853775 -0.723828 0.444463 6 6 0 1.801870 -1.413546 -0.059418 7 6 0 -0.488638 -1.410846 -0.984431 8 6 0 -0.488639 1.410411 -0.985129 9 1 0 1.783749 2.503269 -0.060015 10 1 0 3.720840 1.232124 0.865008 11 1 0 3.721028 -1.231680 0.865233 12 1 0 1.784061 -2.503281 -0.059432 13 1 0 -1.177879 -1.094798 -1.761886 14 1 0 -1.177916 1.094008 -1.762400 15 16 0 -1.808955 -0.000022 0.366650 16 8 0 -1.419029 0.000645 1.736749 17 8 0 -3.127577 -0.000136 -0.176710 18 1 0 -0.607469 -2.461660 -0.745622 19 1 0 -0.607634 2.461259 -0.746611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126156 0.7016974 0.6547411 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8277605875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_tsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001526 -0.000157 -0.000221 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397800573455E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001396211 0.001093501 0.000610538 2 6 0.001416795 -0.001097440 0.000607093 3 6 -0.000484632 -0.000016618 -0.000417565 4 6 0.000262019 -0.000556596 0.000107516 5 6 0.000261382 0.000555607 0.000109498 6 6 -0.000481684 0.000018287 -0.000411395 7 6 -0.002047753 -0.000131842 0.000530476 8 6 -0.002073793 0.000122919 0.000548418 9 1 -0.000005936 -0.000009785 0.000008256 10 1 -0.000014043 -0.000007884 0.000008806 11 1 -0.000013721 0.000007785 0.000008726 12 1 -0.000006173 0.000009922 0.000008247 13 1 0.000178505 -0.000069220 -0.000282148 14 1 0.000183804 0.000069611 -0.000285817 15 16 0.001247076 0.000011761 -0.000913509 16 8 -0.000097089 -0.000004901 -0.000165244 17 8 0.000166663 -0.000003013 0.000018924 18 1 0.000053014 -0.000038401 -0.000042385 19 1 0.000059356 0.000046306 -0.000048436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073793 RMS 0.000599756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327033 RMS 0.000248150 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03290 0.00518 0.00591 0.00694 0.00821 Eigenvalues --- 0.00865 0.01056 0.01383 0.01597 0.01607 Eigenvalues --- 0.01730 0.01965 0.02036 0.02226 0.02303 Eigenvalues --- 0.02551 0.02864 0.03012 0.03186 0.03505 Eigenvalues --- 0.03591 0.04317 0.06515 0.07889 0.10198 Eigenvalues --- 0.10356 0.10916 0.11044 0.11056 0.11455 Eigenvalues --- 0.14752 0.14851 0.15959 0.22826 0.23457 Eigenvalues --- 0.25900 0.26183 0.26977 0.27100 0.27502 Eigenvalues --- 0.27976 0.30250 0.36576 0.38660 0.42334 Eigenvalues --- 0.49925 0.52537 0.57336 0.61313 0.64397 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52285 -0.52122 -0.30041 0.30009 -0.24730 D12 R20 R19 A29 R3 1 0.24696 -0.11471 -0.11430 0.10685 0.08487 RFO step: Lambda0=8.308227420D-05 Lambda=-2.51596237D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458031 RMS(Int)= 0.00002312 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75722 -0.00066 0.00000 0.00183 0.00182 2.75904 R2 2.75339 -0.00036 0.00000 0.00066 0.00065 2.75404 R3 2.59799 0.00132 0.00000 -0.00125 -0.00126 2.59673 R4 2.75342 -0.00036 0.00000 0.00063 0.00063 2.75405 R5 2.59795 0.00133 0.00000 -0.00123 -0.00123 2.59672 R6 2.56063 0.00028 0.00000 -0.00030 -0.00030 2.56033 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73612 -0.00047 0.00000 0.00024 0.00024 2.73636 R9 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R10 2.56064 0.00028 0.00000 -0.00030 -0.00030 2.56034 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05223 0.00003 0.00000 -0.00023 -0.00022 2.05201 R14 4.45554 -0.00080 0.00000 0.02303 0.02303 4.47857 R15 2.04873 0.00002 0.00000 -0.00029 -0.00029 2.04844 R16 2.05221 0.00003 0.00000 -0.00022 -0.00022 2.05200 R17 4.45585 -0.00080 0.00000 0.02298 0.02298 4.47883 R18 2.04870 0.00003 0.00000 -0.00026 -0.00026 2.04844 R19 4.67777 -0.00004 0.00000 0.00913 0.00913 4.68690 R20 4.67797 -0.00004 0.00000 0.00897 0.00897 4.68694 R21 2.69192 -0.00019 0.00000 -0.00130 -0.00130 2.69063 R22 2.69510 -0.00016 0.00000 -0.00105 -0.00105 2.69405 A1 2.05949 0.00008 0.00000 -0.00048 -0.00048 2.05901 A2 2.08908 -0.00006 0.00000 0.00250 0.00248 2.09156 A3 2.11935 -0.00002 0.00000 -0.00102 -0.00101 2.11834 A4 2.05945 0.00008 0.00000 -0.00045 -0.00045 2.05900 A5 2.08915 -0.00007 0.00000 0.00244 0.00241 2.09157 A6 2.11933 -0.00002 0.00000 -0.00099 -0.00099 2.11834 A7 2.11870 0.00001 0.00000 0.00043 0.00042 2.11913 A8 2.04479 -0.00001 0.00000 -0.00033 -0.00033 2.04445 A9 2.11956 0.00000 0.00000 -0.00008 -0.00008 2.11947 A10 2.10472 -0.00009 0.00000 0.00005 0.00005 2.10477 A11 2.12265 0.00005 0.00000 0.00011 0.00011 2.12276 A12 2.05580 0.00004 0.00000 -0.00015 -0.00015 2.05565 A13 2.10472 -0.00009 0.00000 0.00006 0.00006 2.10477 A14 2.05580 0.00004 0.00000 -0.00016 -0.00016 2.05565 A15 2.12266 0.00005 0.00000 0.00010 0.00010 2.12276 A16 2.11870 0.00001 0.00000 0.00043 0.00043 2.11913 A17 2.04480 -0.00001 0.00000 -0.00034 -0.00034 2.04446 A18 2.11955 0.00000 0.00000 -0.00008 -0.00008 2.11947 A19 2.16653 -0.00020 0.00000 0.00045 0.00043 2.16696 A20 1.59918 -0.00020 0.00000 -0.00569 -0.00568 1.59350 A21 2.11430 -0.00002 0.00000 0.00108 0.00108 2.11538 A22 1.95003 0.00012 0.00000 0.00103 0.00102 1.95105 A23 1.97401 0.00015 0.00000 0.00467 0.00466 1.97867 A24 2.16661 -0.00020 0.00000 0.00039 0.00037 2.16698 A25 1.59904 -0.00020 0.00000 -0.00560 -0.00559 1.59346 A26 2.11434 -0.00002 0.00000 0.00103 0.00104 2.11538 A27 1.95003 0.00012 0.00000 0.00103 0.00102 1.95105 A28 1.97383 0.00016 0.00000 0.00493 0.00493 1.97876 A29 1.28268 0.00037 0.00000 -0.00442 -0.00443 1.27824 A30 1.19056 0.00017 0.00000 -0.00472 -0.00471 1.18585 A31 1.98029 0.00001 0.00000 0.00287 0.00288 1.98317 A32 1.87484 -0.00014 0.00000 -0.00691 -0.00692 1.86792 A33 1.19053 0.00017 0.00000 -0.00471 -0.00470 1.18583 A34 1.97996 0.00001 0.00000 0.00334 0.00334 1.98330 A35 1.87480 -0.00013 0.00000 -0.00685 -0.00686 1.86794 A36 0.91589 0.00003 0.00000 -0.00415 -0.00413 0.91177 A37 2.43022 0.00005 0.00000 0.00155 0.00155 2.43177 A38 1.47874 -0.00009 0.00000 -0.00654 -0.00655 1.47219 A39 2.42985 0.00005 0.00000 0.00205 0.00204 2.43189 A40 1.47872 -0.00009 0.00000 -0.00650 -0.00651 1.47221 A41 2.23893 0.00002 0.00000 0.00634 0.00634 2.24527 D1 -0.00013 0.00000 0.00000 0.00016 0.00016 0.00002 D2 -2.95767 0.00002 0.00000 -0.00567 -0.00568 -2.96335 D3 2.95736 -0.00001 0.00000 0.00602 0.00603 2.96339 D4 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00002 D5 -0.02584 -0.00001 0.00000 0.00054 0.00054 -0.02530 D6 3.13341 -0.00001 0.00000 -0.00002 -0.00003 3.13338 D7 -2.97998 0.00001 0.00000 -0.00582 -0.00581 -2.98579 D8 0.17928 0.00000 0.00000 -0.00639 -0.00638 0.17289 D9 0.65744 0.00034 0.00000 -0.01726 -0.01727 0.64017 D10 -0.78807 0.00004 0.00000 -0.00619 -0.00619 -0.79427 D11 -2.85471 0.00000 0.00000 -0.00829 -0.00829 -2.86300 D12 -2.67473 0.00033 0.00000 -0.01112 -0.01112 -2.68585 D13 2.16294 0.00004 0.00000 -0.00004 -0.00004 2.16290 D14 0.09631 0.00000 0.00000 -0.00214 -0.00214 0.09416 D15 0.02603 0.00000 0.00000 -0.00076 -0.00076 0.02527 D16 -3.13324 0.00001 0.00000 -0.00018 -0.00018 -3.13342 D17 2.98022 -0.00002 0.00000 0.00555 0.00555 2.98577 D18 -0.17905 -0.00001 0.00000 0.00614 0.00613 -0.17292 D19 -0.65715 -0.00034 0.00000 0.01704 0.01705 -0.64009 D20 0.78822 -0.00004 0.00000 0.00596 0.00597 0.79419 D21 2.85456 0.00000 0.00000 0.00843 0.00844 2.86300 D22 2.67498 -0.00034 0.00000 0.01093 0.01093 2.68592 D23 -2.16284 -0.00004 0.00000 -0.00015 -0.00015 -2.16299 D24 -0.09649 0.00001 0.00000 0.00232 0.00232 -0.09417 D25 -0.02661 0.00000 0.00000 0.00067 0.00066 -0.02594 D26 3.12010 0.00001 0.00000 0.00065 0.00065 3.12075 D27 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D28 -0.00306 0.00000 0.00000 0.00005 0.00005 -0.00302 D29 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D30 -3.13671 0.00001 0.00000 0.00003 0.00003 -3.13668 D31 3.13663 -0.00001 0.00000 0.00007 0.00006 3.13669 D32 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D33 0.02660 0.00000 0.00000 -0.00066 -0.00066 0.02595 D34 -3.13341 0.00001 0.00000 -0.00007 -0.00007 -3.13348 D35 -3.12011 -0.00001 0.00000 -0.00064 -0.00064 -3.12075 D36 0.00307 0.00000 0.00000 -0.00005 -0.00005 0.00302 D37 0.87671 0.00016 0.00000 0.00360 0.00359 0.88030 D38 1.34438 0.00011 0.00000 0.00285 0.00285 1.34723 D39 -1.02374 0.00002 0.00000 0.00197 0.00197 -1.02177 D40 2.68393 0.00014 0.00000 -0.00327 -0.00325 2.68068 D41 3.05957 0.00008 0.00000 0.00331 0.00330 3.06286 D42 -2.75594 0.00003 0.00000 0.00256 0.00255 -2.75339 D43 1.15912 -0.00006 0.00000 0.00168 0.00168 1.16080 D44 -1.41640 0.00006 0.00000 -0.00356 -0.00355 -1.41994 D45 -0.87674 -0.00016 0.00000 -0.00356 -0.00355 -0.88030 D46 -1.34444 -0.00011 0.00000 -0.00280 -0.00279 -1.34724 D47 1.02412 -0.00002 0.00000 -0.00252 -0.00252 1.02160 D48 -2.68402 -0.00014 0.00000 0.00339 0.00337 -2.68065 D49 -3.05953 -0.00008 0.00000 -0.00335 -0.00334 -3.06287 D50 2.75596 -0.00003 0.00000 -0.00259 -0.00258 2.75338 D51 -1.15866 0.00006 0.00000 -0.00231 -0.00231 -1.16097 D52 1.41638 -0.00006 0.00000 0.00360 0.00358 1.41996 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.021776 0.001800 NO RMS Displacement 0.004581 0.001200 NO Predicted change in Energy= 2.905744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654193 -0.728292 -0.650571 2 6 0 0.655170 0.731721 -0.646825 3 6 0 1.799659 1.413015 -0.055268 4 6 0 2.848865 0.721434 0.451248 5 6 0 2.847886 -0.726582 0.447549 6 6 0 1.797750 -1.414146 -0.062497 7 6 0 -0.485772 -1.410319 -1.002078 8 6 0 -0.483874 1.417071 -0.994803 9 1 0 1.782674 2.502775 -0.052683 10 1 0 3.714733 1.227567 0.876908 11 1 0 3.713063 -1.236054 0.870620 12 1 0 1.779290 -2.503882 -0.065476 13 1 0 -1.176417 -1.086106 -1.774748 14 1 0 -1.175007 1.097741 -1.769063 15 16 0 -1.815163 0.000655 0.361218 16 8 0 -1.430765 -0.003306 1.732159 17 8 0 -3.127641 0.002928 -0.195391 18 1 0 -0.602976 -2.463501 -0.773820 19 1 0 -0.599661 2.469223 -0.761138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460019 0.000000 3 C 2.500335 1.457380 0.000000 4 C 2.851718 2.453195 1.354871 0.000000 5 C 2.453194 2.851720 2.435052 1.448021 0.000000 6 C 1.457378 2.500335 2.827171 2.435053 1.354871 7 C 1.374131 2.452812 3.753778 4.216198 3.698943 8 C 2.452810 1.374123 2.469264 3.698935 4.216189 9 H 3.474296 2.181949 1.089896 2.136325 3.437100 10 H 3.940239 3.453773 2.137954 1.089534 2.180475 11 H 3.453771 3.940240 3.396461 2.180475 1.089534 12 H 2.181948 3.474297 3.916963 3.437100 2.136325 13 H 2.177828 2.816277 4.249617 4.942181 4.611168 14 H 2.816273 2.177828 3.447481 4.611174 4.942184 15 S 2.766369 2.766433 3.903224 4.720253 4.720206 16 O 3.248085 3.248223 3.954301 4.525617 4.525505 17 O 3.878678 3.878736 5.127014 6.054174 6.054129 18 H 2.146302 3.436350 4.616963 4.853845 4.051799 19 H 3.436347 2.146295 2.714879 4.051787 4.853831 6 7 8 9 10 6 C 0.000000 7 C 2.469271 0.000000 8 C 3.753770 2.827399 0.000000 9 H 3.916963 4.621633 2.683949 0.000000 10 H 3.396462 5.304080 4.600816 2.494623 0.000000 11 H 2.137955 4.600824 5.304070 4.307869 2.463630 12 H 1.089896 2.683953 4.621626 5.006674 4.307869 13 H 3.447475 1.085875 2.711794 4.960019 6.025587 14 H 4.249615 2.711766 1.085870 3.697020 5.561256 15 S 3.903119 2.369958 2.370096 4.401857 5.687793 16 O 3.954057 3.216946 3.217202 4.448853 5.359351 17 O 5.126913 3.102819 3.102961 5.511878 7.033324 18 H 2.714887 1.083989 3.888683 5.556551 5.915361 19 H 4.616951 3.888684 1.083988 2.485670 4.779006 11 12 13 14 15 11 H 0.000000 12 H 2.494623 0.000000 13 H 5.561247 3.697012 0.000000 14 H 6.025592 4.960016 2.183855 0.000000 15 S 5.687726 4.401689 2.480201 2.480220 0.000000 16 O 5.359187 4.448463 3.679068 3.679167 1.423817 17 O 7.033257 5.511710 2.736356 2.736392 1.425629 18 H 4.779017 2.485673 1.796638 3.741680 2.971494 19 H 5.915346 5.556539 3.741713 1.796635 2.971692 16 17 18 19 16 O 0.000000 17 O 2.568049 0.000000 18 H 3.608008 3.576561 0.000000 19 H 3.608416 3.576781 4.932742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655981 -0.729886 -0.645406 2 6 0 0.656048 0.730132 -0.645205 3 6 0 1.801705 1.413573 -0.058404 4 6 0 2.852714 0.723879 0.446945 5 6 0 2.852636 -0.724143 0.446762 6 6 0 1.801557 -1.413598 -0.058768 7 6 0 -0.484501 -1.413474 -0.992168 8 6 0 -0.484365 1.413925 -0.991758 9 1 0 1.784041 2.503326 -0.058417 10 1 0 3.719411 1.231583 0.869029 11 1 0 3.719277 -1.232047 0.868723 12 1 0 1.783775 -2.503348 -0.059054 13 1 0 -1.177439 -1.091569 -1.763749 14 1 0 -1.177390 1.092285 -1.763366 15 16 0 -1.811086 -0.000024 0.371296 16 8 0 -1.422976 -0.000417 1.741196 17 8 0 -3.125067 0.000080 -0.181760 18 1 0 -0.600424 -2.466172 -0.761039 19 1 0 -0.600182 2.466569 -0.760334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037121 0.7009992 0.6546239 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6879113978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_tsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000365 0.000019 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400077705007E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223181 -0.000184942 -0.000095205 2 6 -0.000221911 0.000184055 -0.000092914 3 6 0.000083052 0.000007890 0.000070501 4 6 -0.000041837 0.000093110 -0.000015468 5 6 -0.000042170 -0.000092955 -0.000015897 6 6 0.000083057 -0.000008306 0.000070102 7 6 0.000369747 -0.000011993 -0.000128324 8 6 0.000368207 0.000012946 -0.000127895 9 1 0.000000786 0.000001542 -0.000001532 10 1 0.000002573 0.000001007 -0.000001387 11 1 0.000002591 -0.000001022 -0.000001367 12 1 0.000000791 -0.000001551 -0.000001585 13 1 -0.000042093 0.000016888 0.000059937 14 1 -0.000042728 -0.000017345 0.000059686 15 16 -0.000259623 -0.000001446 0.000174071 16 8 0.000025175 0.000001483 0.000024524 17 8 -0.000034299 0.000000827 0.000002475 18 1 -0.000013715 0.000008978 0.000009947 19 1 -0.000014423 -0.000009165 0.000010328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369747 RMS 0.000106595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201082 RMS 0.000043320 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04075 0.00518 0.00591 0.00698 0.00828 Eigenvalues --- 0.00865 0.01056 0.01383 0.01586 0.01607 Eigenvalues --- 0.01737 0.01965 0.02118 0.02226 0.02305 Eigenvalues --- 0.02552 0.02864 0.03020 0.03201 0.03505 Eigenvalues --- 0.03608 0.04353 0.06517 0.07894 0.10234 Eigenvalues --- 0.10356 0.10916 0.11044 0.11056 0.11457 Eigenvalues --- 0.14752 0.14852 0.15962 0.22828 0.23458 Eigenvalues --- 0.25900 0.26183 0.26978 0.27100 0.27502 Eigenvalues --- 0.27976 0.30249 0.36567 0.38660 0.42333 Eigenvalues --- 0.49925 0.52536 0.57338 0.61293 0.64397 Eigenvalues --- 0.70780 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.52563 -0.52528 0.29762 -0.29753 0.24570 D22 R19 R20 A29 R3 1 -0.24562 -0.11085 -0.11079 0.10988 0.09156 RFO step: Lambda0=2.652738720D-06 Lambda=-8.03184880D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077023 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75904 0.00012 0.00000 -0.00032 -0.00032 2.75871 R2 2.75404 0.00007 0.00000 -0.00013 -0.00013 2.75391 R3 2.59673 -0.00020 0.00000 0.00029 0.00029 2.59702 R4 2.75405 0.00007 0.00000 -0.00014 -0.00014 2.75391 R5 2.59672 -0.00020 0.00000 0.00030 0.00030 2.59702 R6 2.56033 -0.00004 0.00000 0.00008 0.00008 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73636 0.00008 0.00000 -0.00007 -0.00007 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56034 -0.00004 0.00000 0.00007 0.00007 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 R14 4.47857 0.00017 0.00000 -0.00362 -0.00362 4.47495 R15 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R16 2.05200 0.00000 0.00000 0.00004 0.00004 2.05203 R17 4.47883 0.00017 0.00000 -0.00385 -0.00385 4.47498 R18 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R19 4.68690 0.00000 0.00000 -0.00160 -0.00160 4.68530 R20 4.68694 0.00000 0.00000 -0.00163 -0.00163 4.68531 R21 2.69063 0.00003 0.00000 0.00021 0.00021 2.69084 R22 2.69405 0.00003 0.00000 0.00016 0.00016 2.69421 A1 2.05901 -0.00001 0.00000 0.00009 0.00009 2.05909 A2 2.09156 0.00001 0.00000 -0.00040 -0.00040 2.09116 A3 2.11834 0.00001 0.00000 0.00017 0.00017 2.11851 A4 2.05900 -0.00001 0.00000 0.00009 0.00009 2.05909 A5 2.09157 0.00001 0.00000 -0.00040 -0.00040 2.09116 A6 2.11834 0.00001 0.00000 0.00017 0.00017 2.11851 A7 2.11913 0.00000 0.00000 -0.00008 -0.00008 2.11904 A8 2.04445 0.00000 0.00000 0.00007 0.00007 2.04452 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A11 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12276 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11913 0.00000 0.00000 -0.00008 -0.00008 2.11904 A17 2.04446 0.00000 0.00000 0.00007 0.00007 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16696 0.00004 0.00000 -0.00006 -0.00006 2.16689 A20 1.59350 0.00004 0.00000 0.00088 0.00088 1.59438 A21 2.11538 0.00000 0.00000 -0.00017 -0.00017 2.11521 A22 1.95105 -0.00002 0.00000 -0.00013 -0.00013 1.95092 A23 1.97867 -0.00003 0.00000 -0.00075 -0.00075 1.97792 A24 2.16698 0.00004 0.00000 -0.00008 -0.00008 2.16690 A25 1.59346 0.00004 0.00000 0.00092 0.00092 1.59437 A26 2.11538 0.00000 0.00000 -0.00017 -0.00017 2.11521 A27 1.95105 -0.00002 0.00000 -0.00013 -0.00013 1.95092 A28 1.97876 -0.00003 0.00000 -0.00083 -0.00084 1.97792 A29 1.27824 -0.00007 0.00000 0.00073 0.00073 1.27897 A30 1.18585 -0.00003 0.00000 0.00075 0.00075 1.18660 A31 1.98317 -0.00001 0.00000 -0.00074 -0.00074 1.98242 A32 1.86792 0.00003 0.00000 0.00146 0.00146 1.86938 A33 1.18583 -0.00003 0.00000 0.00076 0.00076 1.18660 A34 1.98330 -0.00001 0.00000 -0.00089 -0.00089 1.98241 A35 1.86794 0.00003 0.00000 0.00144 0.00144 1.86938 A36 0.91177 0.00000 0.00000 0.00064 0.00064 0.91241 A37 2.43177 -0.00001 0.00000 -0.00051 -0.00051 2.43125 A38 1.47219 0.00002 0.00000 0.00144 0.00144 1.47363 A39 2.43189 -0.00001 0.00000 -0.00066 -0.00066 2.43124 A40 1.47221 0.00002 0.00000 0.00143 0.00143 1.47363 A41 2.24527 0.00000 0.00000 -0.00104 -0.00104 2.24423 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.96335 0.00000 0.00000 0.00087 0.00087 -2.96248 D3 2.96339 0.00000 0.00000 -0.00091 -0.00091 2.96248 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.02530 0.00000 0.00000 -0.00004 -0.00004 -0.02534 D6 3.13338 0.00000 0.00000 0.00002 0.00002 3.13340 D7 -2.98579 0.00000 0.00000 0.00092 0.00092 -2.98487 D8 0.17289 0.00000 0.00000 0.00098 0.00098 0.17388 D9 0.64017 -0.00007 0.00000 0.00265 0.00265 0.64281 D10 -0.79427 0.00000 0.00000 0.00102 0.00102 -0.79325 D11 -2.86300 0.00000 0.00000 0.00137 0.00137 -2.86163 D12 -2.68585 -0.00007 0.00000 0.00172 0.00172 -2.68413 D13 2.16290 0.00000 0.00000 0.00009 0.00009 2.16299 D14 0.09416 0.00000 0.00000 0.00044 0.00044 0.09461 D15 0.02527 0.00000 0.00000 0.00007 0.00007 0.02534 D16 -3.13342 0.00000 0.00000 0.00001 0.00001 -3.13340 D17 2.98577 0.00000 0.00000 -0.00089 -0.00089 2.98487 D18 -0.17292 0.00000 0.00000 -0.00095 -0.00095 -0.17387 D19 -0.64009 0.00007 0.00000 -0.00271 -0.00271 -0.64280 D20 0.79419 0.00000 0.00000 -0.00094 -0.00094 0.79325 D21 2.86300 0.00000 0.00000 -0.00137 -0.00137 2.86163 D22 2.68592 0.00007 0.00000 -0.00177 -0.00177 2.68414 D23 -2.16299 0.00000 0.00000 -0.00001 -0.00001 -2.16299 D24 -0.09417 0.00000 0.00000 -0.00044 -0.00044 -0.09462 D25 -0.02594 0.00000 0.00000 -0.00006 -0.00006 -0.02600 D26 3.12075 0.00000 0.00000 -0.00007 -0.00007 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.13668 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13669 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02595 0.00000 0.00000 0.00006 0.00006 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12075 0.00000 0.00000 0.00006 0.00006 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88030 -0.00003 0.00000 -0.00056 -0.00056 0.87974 D38 1.34723 -0.00002 0.00000 -0.00042 -0.00042 1.34681 D39 -1.02177 0.00000 0.00000 0.00004 0.00004 -1.02173 D40 2.68068 -0.00002 0.00000 0.00082 0.00082 2.68150 D41 3.06286 -0.00002 0.00000 -0.00052 -0.00052 3.06235 D42 -2.75339 0.00000 0.00000 -0.00038 -0.00038 -2.75378 D43 1.16080 0.00002 0.00000 0.00008 0.00008 1.16088 D44 -1.41994 -0.00001 0.00000 0.00086 0.00086 -1.41908 D45 -0.88030 0.00003 0.00000 0.00055 0.00055 -0.87974 D46 -1.34724 0.00002 0.00000 0.00043 0.00043 -1.34681 D47 1.02160 0.00000 0.00000 0.00014 0.00014 1.02174 D48 -2.68065 0.00002 0.00000 -0.00084 -0.00085 -2.68150 D49 -3.06287 0.00002 0.00000 0.00052 0.00052 -3.06235 D50 2.75338 0.00000 0.00000 0.00039 0.00040 2.75378 D51 -1.16097 -0.00001 0.00000 0.00011 0.00011 -1.16086 D52 1.41996 0.00001 0.00000 -0.00088 -0.00088 1.41908 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003434 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy= 9.248619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654482 -0.728230 -0.650730 2 6 0 0.655439 0.731612 -0.646963 3 6 0 1.799741 1.412993 -0.055323 4 6 0 2.848972 0.721407 0.451240 5 6 0 2.848023 -0.726572 0.447503 6 6 0 1.797887 -1.414156 -0.062620 7 6 0 -0.486138 -1.409868 -1.001457 8 6 0 -0.484281 1.416548 -0.994166 9 1 0 1.782716 2.502748 -0.052721 10 1 0 3.714799 1.227578 0.876941 11 1 0 3.713183 -1.236068 0.870581 12 1 0 1.779433 -2.503888 -0.065644 13 1 0 -1.176018 -1.086472 -1.775175 14 1 0 -1.174588 1.098055 -1.769533 15 16 0 -1.814877 0.000702 0.359564 16 8 0 -1.429988 -0.003075 1.730485 17 8 0 -3.128196 0.002992 -0.195274 18 1 0 -0.603909 -2.462753 -0.772047 19 1 0 -0.600673 2.468387 -0.759321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500193 1.457308 0.000000 4 C 2.851592 2.453109 1.354911 0.000000 5 C 2.453108 2.851593 2.435050 1.447985 0.000000 6 C 1.457307 2.500193 2.827159 2.435049 1.354911 7 C 1.374283 2.452509 3.753526 4.216115 3.699055 8 C 2.452510 1.374282 2.469453 3.699054 4.216115 9 H 3.474154 2.181926 1.089892 2.136365 3.437094 10 H 3.940114 3.453686 2.137975 1.089534 2.180463 11 H 3.453685 3.940115 3.396481 2.180463 1.089534 12 H 2.181925 3.474155 3.916947 3.437094 2.136365 13 H 2.177945 2.816474 4.249748 4.942256 4.611153 14 H 2.816476 2.177945 3.447367 4.611154 4.942258 15 S 2.765822 2.765825 3.902840 4.720097 4.720095 16 O 3.246699 3.246696 3.952912 4.524472 4.524475 17 O 3.879533 3.879537 5.127597 6.054803 6.054801 18 H 2.146354 3.435924 4.616561 4.853628 4.051847 19 H 3.435924 2.146353 2.715044 4.051846 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469454 0.000000 8 C 3.753526 2.826426 0.000000 9 H 3.916947 4.621295 2.684292 0.000000 10 H 3.396481 5.303995 4.600981 2.494649 0.000000 11 H 2.137976 4.600982 5.303995 4.307893 2.463655 12 H 1.089892 2.684294 4.621295 5.006654 4.307893 13 H 3.447366 1.085890 2.711749 4.960187 6.025664 14 H 4.249749 2.711749 1.085890 3.696790 5.561179 15 S 3.902836 2.368044 2.368057 4.401465 5.687725 16 O 3.952918 3.214565 3.214564 4.447521 5.358346 17 O 5.127592 3.102672 3.102685 5.512364 7.033905 18 H 2.715045 1.084004 3.887496 5.556043 5.915145 19 H 4.616561 3.887494 1.084004 2.486164 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561177 3.696789 0.000000 14 H 6.025666 4.960188 2.184535 0.000000 15 S 5.687723 4.401458 2.479355 2.479357 0.000000 16 O 5.358351 4.447530 3.678030 3.678022 1.423930 17 O 7.033903 5.512356 2.737521 2.737524 1.425713 18 H 4.779150 2.486165 1.796586 3.741658 2.969107 19 H 5.915144 5.556043 3.741658 1.796585 2.969119 16 17 18 19 16 O 0.000000 17 O 2.567585 0.000000 18 H 3.604870 3.575554 0.000000 19 H 3.604862 3.575569 4.931158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656045 -0.729924 -0.645259 2 6 0 0.656047 0.729923 -0.645262 3 6 0 1.801648 1.413578 -0.058781 4 6 0 2.852835 0.723990 0.446448 5 6 0 2.852833 -0.723995 0.446449 6 6 0 1.801644 -1.413581 -0.058778 7 6 0 -0.485159 -1.413211 -0.990839 8 6 0 -0.485152 1.413215 -0.990846 9 1 0 1.783909 2.503325 -0.058940 10 1 0 3.719585 1.231824 0.868270 11 1 0 3.719582 -1.231831 0.868271 12 1 0 1.783902 -2.503328 -0.058936 13 1 0 -1.177545 -1.092266 -1.763337 14 1 0 -1.177545 1.092269 -1.763336 15 16 0 -1.810788 -0.000002 0.370477 16 8 0 -1.421831 0.000013 1.740254 17 8 0 -3.125748 -0.000004 -0.180464 18 1 0 -0.601552 -2.465577 -0.758364 19 1 0 -0.601543 2.465580 -0.758371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052699 0.7011190 0.6546358 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7114963332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_tsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000080 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173665446E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007747 -0.000006433 -0.000003421 2 6 -0.000006757 0.000006180 -0.000003143 3 6 0.000002727 0.000000505 0.000002591 4 6 -0.000001257 0.000003187 -0.000000421 5 6 -0.000001330 -0.000003191 -0.000000455 6 6 0.000002798 -0.000000550 0.000002722 7 6 0.000012202 -0.000000546 -0.000005732 8 6 0.000010981 0.000000497 -0.000005300 9 1 0.000000057 0.000000074 -0.000000093 10 1 0.000000094 0.000000039 -0.000000051 11 1 0.000000107 -0.000000043 -0.000000055 12 1 0.000000054 -0.000000064 -0.000000107 13 1 -0.000001202 0.000000289 0.000002234 14 1 -0.000001081 -0.000000352 0.000001949 15 16 -0.000007188 0.000000462 0.000006845 16 8 0.000000074 -0.000000226 0.000001420 17 8 -0.000001166 -0.000000078 -0.000000173 18 1 -0.000000752 0.000000596 0.000000675 19 1 -0.000000616 -0.000000346 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012202 RMS 0.000003524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006664 RMS 0.000001436 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03896 0.00518 0.00591 0.00696 0.00829 Eigenvalues --- 0.00864 0.01056 0.01383 0.01509 0.01607 Eigenvalues --- 0.01738 0.01965 0.02143 0.02226 0.02305 Eigenvalues --- 0.02552 0.02864 0.03023 0.03210 0.03505 Eigenvalues --- 0.03603 0.04332 0.06515 0.07893 0.10249 Eigenvalues --- 0.10355 0.10916 0.11044 0.11057 0.11457 Eigenvalues --- 0.14752 0.14852 0.15961 0.22828 0.23460 Eigenvalues --- 0.25901 0.26183 0.26980 0.27100 0.27502 Eigenvalues --- 0.27976 0.30254 0.36607 0.38660 0.42334 Eigenvalues --- 0.49925 0.52537 0.57338 0.61324 0.64397 Eigenvalues --- 0.70781 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52681 -0.52585 0.29629 -0.29570 0.24163 D22 R19 R20 A29 R3 1 -0.24119 -0.11715 -0.11660 0.10929 0.08966 RFO step: Lambda0=3.046004466D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47495 0.00001 0.00000 -0.00012 -0.00012 4.47483 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47498 0.00001 0.00000 -0.00014 -0.00014 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68527 R20 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68527 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97788 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16690 A25 1.59437 0.00000 0.00000 0.00003 0.00003 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97788 A29 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A32 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A35 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A38 1.47363 0.00000 0.00000 0.00002 0.00002 1.47365 A39 2.43124 0.00000 0.00000 0.00002 0.00002 2.43126 A40 1.47363 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.24423 0.00000 0.00000 -0.00004 -0.00004 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96248 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17388 0.00000 0.00000 0.00005 0.00005 0.17392 D9 0.64281 0.00000 0.00000 0.00009 0.00009 0.64291 D10 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D11 -2.86163 0.00000 0.00000 0.00006 0.00006 -2.86157 D12 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16297 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98487 0.00000 0.00000 -0.00005 -0.00005 2.98483 D18 -0.17387 0.00000 0.00000 -0.00005 -0.00005 -0.17392 D19 -0.64280 0.00000 0.00000 -0.00010 -0.00010 -0.64290 D20 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D21 2.86163 0.00000 0.00000 -0.00006 -0.00006 2.86157 D22 2.68414 0.00000 0.00000 -0.00006 -0.00006 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02173 0.00000 0.00000 -0.00004 -0.00004 -1.02176 D40 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16088 0.00000 0.00000 -0.00004 -0.00004 1.16084 D44 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02174 0.00000 0.00000 0.00001 0.00001 1.02175 D48 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16086 0.00000 0.00000 0.00001 0.00001 -1.16084 D52 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy= 1.099025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8147 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9773 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1539 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3512 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7795 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3266 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1542 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3509 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7795 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3266 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2797 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.987 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5844 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1074 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9869 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5836 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1075 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2773 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.3006 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4329 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.2997 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.433 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5849 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7376 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.452 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0205 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9623 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8305 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.45 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9593 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7894 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.93 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4207 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0207 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9621 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8298 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4499 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9591 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7901 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9302 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4211 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7194 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1663 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5406 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6386 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4596 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7797 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) 66.5134 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) -81.3074 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5416 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6385 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4595 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7797 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) -66.5123 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) 81.3076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654482 -0.728230 -0.650730 2 6 0 0.655439 0.731612 -0.646963 3 6 0 1.799741 1.412993 -0.055323 4 6 0 2.848972 0.721407 0.451240 5 6 0 2.848023 -0.726572 0.447503 6 6 0 1.797887 -1.414156 -0.062620 7 6 0 -0.486138 -1.409868 -1.001457 8 6 0 -0.484281 1.416548 -0.994166 9 1 0 1.782716 2.502748 -0.052721 10 1 0 3.714799 1.227578 0.876941 11 1 0 3.713183 -1.236068 0.870581 12 1 0 1.779433 -2.503888 -0.065644 13 1 0 -1.176018 -1.086472 -1.775175 14 1 0 -1.174588 1.098055 -1.769533 15 16 0 -1.814877 0.000702 0.359564 16 8 0 -1.429988 -0.003075 1.730485 17 8 0 -3.128196 0.002992 -0.195274 18 1 0 -0.603909 -2.462753 -0.772047 19 1 0 -0.600673 2.468387 -0.759321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500193 1.457308 0.000000 4 C 2.851592 2.453109 1.354911 0.000000 5 C 2.453108 2.851593 2.435050 1.447985 0.000000 6 C 1.457307 2.500193 2.827159 2.435049 1.354911 7 C 1.374283 2.452509 3.753526 4.216115 3.699055 8 C 2.452510 1.374282 2.469453 3.699054 4.216115 9 H 3.474154 2.181926 1.089892 2.136365 3.437094 10 H 3.940114 3.453686 2.137975 1.089534 2.180463 11 H 3.453685 3.940115 3.396481 2.180463 1.089534 12 H 2.181925 3.474155 3.916947 3.437094 2.136365 13 H 2.177945 2.816474 4.249748 4.942256 4.611153 14 H 2.816476 2.177945 3.447367 4.611154 4.942258 15 S 2.765822 2.765825 3.902840 4.720097 4.720095 16 O 3.246699 3.246696 3.952912 4.524472 4.524475 17 O 3.879533 3.879537 5.127597 6.054803 6.054801 18 H 2.146354 3.435924 4.616561 4.853628 4.051847 19 H 3.435924 2.146353 2.715044 4.051846 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469454 0.000000 8 C 3.753526 2.826426 0.000000 9 H 3.916947 4.621295 2.684292 0.000000 10 H 3.396481 5.303995 4.600981 2.494649 0.000000 11 H 2.137976 4.600982 5.303995 4.307893 2.463655 12 H 1.089892 2.684294 4.621295 5.006654 4.307893 13 H 3.447366 1.085890 2.711749 4.960187 6.025664 14 H 4.249749 2.711749 1.085890 3.696790 5.561179 15 S 3.902836 2.368044 2.368057 4.401465 5.687725 16 O 3.952918 3.214565 3.214564 4.447521 5.358346 17 O 5.127592 3.102672 3.102685 5.512364 7.033905 18 H 2.715045 1.084004 3.887496 5.556043 5.915145 19 H 4.616561 3.887494 1.084004 2.486164 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561177 3.696789 0.000000 14 H 6.025666 4.960188 2.184535 0.000000 15 S 5.687723 4.401458 2.479355 2.479357 0.000000 16 O 5.358351 4.447530 3.678030 3.678022 1.423930 17 O 7.033903 5.512356 2.737521 2.737524 1.425713 18 H 4.779150 2.486165 1.796586 3.741658 2.969107 19 H 5.915144 5.556043 3.741658 1.796585 2.969119 16 17 18 19 16 O 0.000000 17 O 2.567585 0.000000 18 H 3.604870 3.575554 0.000000 19 H 3.604862 3.575569 4.931158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656045 -0.729924 -0.645259 2 6 0 0.656047 0.729923 -0.645262 3 6 0 1.801648 1.413578 -0.058781 4 6 0 2.852835 0.723990 0.446448 5 6 0 2.852833 -0.723995 0.446449 6 6 0 1.801644 -1.413581 -0.058778 7 6 0 -0.485159 -1.413211 -0.990839 8 6 0 -0.485152 1.413215 -0.990846 9 1 0 1.783909 2.503325 -0.058940 10 1 0 3.719585 1.231824 0.868270 11 1 0 3.719582 -1.231831 0.868271 12 1 0 1.783902 -2.503328 -0.058936 13 1 0 -1.177545 -1.092266 -1.763337 14 1 0 -1.177545 1.092269 -1.763336 15 16 0 -1.810788 -0.000002 0.370477 16 8 0 -1.421831 0.000013 1.740254 17 8 0 -3.125748 -0.000004 -0.180464 18 1 0 -0.601552 -2.465577 -0.758364 19 1 0 -0.601543 2.465580 -0.758371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052699 0.7011190 0.6546358 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 3 1PY 0.01004 0.06034 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY -0.01004 -0.06034 0.00581 0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00847 0.29617 -0.04784 0.38777 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00847 0.29617 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 23 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06749 0.19936 -0.05041 -0.31641 -0.30272 26 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09979 27 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03428 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30272 30 1PX -0.00850 0.08852 0.00021 -0.05477 0.09979 31 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03428 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02778 -0.00743 -0.02250 0.00000 40 1PX -0.15142 0.12078 0.30235 -0.09624 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.04853 42 1PZ 0.14321 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H 1S 0.82430 38 14 H 1S 0.82430 39 15 S 1S 1.80181 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04650 48 16 O 1S 1.87481 49 1PX 1.66809 50 1PY 1.63616 51 1PZ 1.46483 52 17 O 1S 1.87419 53 1PX 1.51518 54 1PY 1.64439 55 1PZ 1.63909 56 18 H 1S 0.83412 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 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0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051209 2 C 0.051212 3 C -0.172171 4 C -0.125512 5 C -0.125511 6 C -0.172171 7 C -0.412622 8 C -0.412624 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340344 16 O -0.643894 17 O -0.672860 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051212 3 C -0.016685 4 C 0.024715 5 C 0.024716 6 C -0.016685 7 C -0.071035 8 C -0.071037 15 S 1.340344 16 O -0.643894 17 O -0.672860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377114963332D+02 E-N=-6.035219236982D+02 KE=-3.434124691407D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091791 -0.871275 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910145 -0.910249 7 O -0.858970 -0.859475 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607862 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554954 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426810 17 O -0.537174 -0.519992 18 O -0.532716 -0.426753 19 O -0.521923 -0.533827 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381823 27 O -0.398903 -0.404882 28 O -0.329451 -0.289265 29 O -0.329426 -0.354995 30 V -0.054839 -0.293516 31 V -0.015583 -0.176824 32 V 0.016252 -0.263521 33 V 0.027783 -0.230591 34 V 0.046739 -0.097467 35 V 0.082053 -0.238586 36 V 0.102045 -0.037329 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148557 -0.229274 40 V 0.159655 -0.195998 41 V 0.169938 -0.217924 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235347 45 V 0.197517 -0.222739 46 V 0.201914 -0.240599 47 V 0.204241 -0.244154 48 V 0.208172 -0.268417 49 V 0.213879 -0.230409 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220597 -0.224941 53 V 0.289541 -0.077370 54 V 0.292949 -0.123734 55 V 0.301233 -0.085611 56 V 0.302122 -0.106762 57 V 0.337429 -0.036238 Total kinetic energy from orbitals=-3.434124691407D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|MH4815|06-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.654482167,- 0.7282301037,-0.6507300191|C,0.6554392754,0.731612068,-0.6469632201|C, 1.7997413781,1.4129929223,-0.0553229549|C,2.8489724023,0.72140745,0.45 12403817|C,2.8480231093,-0.7265719652,0.4475027596|C,1.7978872845,-1.4 141564465,-0.0626200683|C,-0.4861382,-1.4098679318,-1.001456964|C,-0.4 842811745,1.4165483271,-0.9941664053|H,1.7827159591,2.502748362,-0.052 72117|H,3.7147985587,1.2275776855,0.876941034|H,3.7131834632,-1.236068 1013,0.8705812466|H,1.7794326053,-2.5038875377,-0.065643779|H,-1.17601 77418,-1.0864721332,-1.775174621|H,-1.1745884769,1.0980546993,-1.76953 33148|S,-1.8148768871,0.0007017829,0.3595643951|O,-1.4299882451,-0.003 0749291,1.7304853632|O,-3.1281956957,0.0029922349,-0.1952735071|H,-0.6 039093978,-2.4627528154,-0.7720467213|H,-0.600673384,2.4683874319,-0.7 593214353||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=8.959e -009|RMSF=3.524e-006|Dipole=1.270051,0.0011269,-0.7645608|PG=C01 [X(C8 H8O2S1)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:24:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_tsopt_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.654482167,-0.7282301037,-0.6507300191 C,0,0.6554392754,0.731612068,-0.6469632201 C,0,1.7997413781,1.4129929223,-0.0553229549 C,0,2.8489724023,0.72140745,0.4512403817 C,0,2.8480231093,-0.7265719652,0.4475027596 C,0,1.7978872845,-1.4141564465,-0.0626200683 C,0,-0.4861382,-1.4098679318,-1.001456964 C,0,-0.4842811745,1.4165483271,-0.9941664053 H,0,1.7827159591,2.502748362,-0.05272117 H,0,3.7147985587,1.2275776855,0.876941034 H,0,3.7131834632,-1.2360681013,0.8705812466 H,0,1.7794326053,-2.5038875377,-0.065643779 H,0,-1.1760177418,-1.0864721332,-1.775174621 H,0,-1.1745884769,1.0980546993,-1.7695333148 S,0,-1.8148768871,0.0007017829,0.3595643951 O,0,-1.4299882451,-0.0030749291,1.7304853632 O,0,-3.1281956957,0.0029922349,-0.1952735071 H,0,-0.6039093978,-2.4627528154,-0.7720467213 H,0,-0.600673384,2.4683874319,-0.7593214353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8147 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9773 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8148 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3815 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1539 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3512 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1927 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7795 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3266 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1542 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3509 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1928 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7795 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3266 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2797 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.987 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.5844 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1074 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9869 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5836 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1075 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2773 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.3006 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 84.4329 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.2997 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 84.433 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5849 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7378 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7376 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.452 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5308 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0205 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9623 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8305 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.45 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9593 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7894 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.93 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4207 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0207 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9621 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8298 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4499 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9591 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7901 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9302 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4211 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7194 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7193 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1663 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5406 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6386 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.4596 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7797 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) 66.5134 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) -81.3074 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4056 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5416 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6385 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4595 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7797 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) -66.5123 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) 81.3076 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654482 -0.728230 -0.650730 2 6 0 0.655439 0.731612 -0.646963 3 6 0 1.799741 1.412993 -0.055323 4 6 0 2.848972 0.721407 0.451240 5 6 0 2.848023 -0.726572 0.447503 6 6 0 1.797887 -1.414156 -0.062620 7 6 0 -0.486138 -1.409868 -1.001457 8 6 0 -0.484281 1.416548 -0.994166 9 1 0 1.782716 2.502748 -0.052721 10 1 0 3.714799 1.227578 0.876941 11 1 0 3.713183 -1.236068 0.870581 12 1 0 1.779433 -2.503888 -0.065644 13 1 0 -1.176018 -1.086472 -1.775175 14 1 0 -1.174588 1.098055 -1.769533 15 16 0 -1.814877 0.000702 0.359564 16 8 0 -1.429988 -0.003075 1.730485 17 8 0 -3.128196 0.002992 -0.195274 18 1 0 -0.603909 -2.462753 -0.772047 19 1 0 -0.600673 2.468387 -0.759321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500193 1.457308 0.000000 4 C 2.851592 2.453109 1.354911 0.000000 5 C 2.453108 2.851593 2.435050 1.447985 0.000000 6 C 1.457307 2.500193 2.827159 2.435049 1.354911 7 C 1.374283 2.452509 3.753526 4.216115 3.699055 8 C 2.452510 1.374282 2.469453 3.699054 4.216115 9 H 3.474154 2.181926 1.089892 2.136365 3.437094 10 H 3.940114 3.453686 2.137975 1.089534 2.180463 11 H 3.453685 3.940115 3.396481 2.180463 1.089534 12 H 2.181925 3.474155 3.916947 3.437094 2.136365 13 H 2.177945 2.816474 4.249748 4.942256 4.611153 14 H 2.816476 2.177945 3.447367 4.611154 4.942258 15 S 2.765822 2.765825 3.902840 4.720097 4.720095 16 O 3.246699 3.246696 3.952912 4.524472 4.524475 17 O 3.879533 3.879537 5.127597 6.054803 6.054801 18 H 2.146354 3.435924 4.616561 4.853628 4.051847 19 H 3.435924 2.146353 2.715044 4.051846 4.853627 6 7 8 9 10 6 C 0.000000 7 C 2.469454 0.000000 8 C 3.753526 2.826426 0.000000 9 H 3.916947 4.621295 2.684292 0.000000 10 H 3.396481 5.303995 4.600981 2.494649 0.000000 11 H 2.137976 4.600982 5.303995 4.307893 2.463655 12 H 1.089892 2.684294 4.621295 5.006654 4.307893 13 H 3.447366 1.085890 2.711749 4.960187 6.025664 14 H 4.249749 2.711749 1.085890 3.696790 5.561179 15 S 3.902836 2.368044 2.368057 4.401465 5.687725 16 O 3.952918 3.214565 3.214564 4.447521 5.358346 17 O 5.127592 3.102672 3.102685 5.512364 7.033905 18 H 2.715045 1.084004 3.887496 5.556043 5.915145 19 H 4.616561 3.887494 1.084004 2.486164 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561177 3.696789 0.000000 14 H 6.025666 4.960188 2.184535 0.000000 15 S 5.687723 4.401458 2.479355 2.479357 0.000000 16 O 5.358351 4.447530 3.678030 3.678022 1.423930 17 O 7.033903 5.512356 2.737521 2.737524 1.425713 18 H 4.779150 2.486165 1.796586 3.741658 2.969107 19 H 5.915144 5.556043 3.741658 1.796585 2.969119 16 17 18 19 16 O 0.000000 17 O 2.567585 0.000000 18 H 3.604870 3.575554 0.000000 19 H 3.604862 3.575569 4.931158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656045 -0.729924 -0.645259 2 6 0 0.656047 0.729923 -0.645262 3 6 0 1.801648 1.413578 -0.058781 4 6 0 2.852835 0.723990 0.446448 5 6 0 2.852833 -0.723995 0.446449 6 6 0 1.801644 -1.413581 -0.058778 7 6 0 -0.485159 -1.413211 -0.990839 8 6 0 -0.485152 1.413215 -0.990846 9 1 0 1.783909 2.503325 -0.058940 10 1 0 3.719585 1.231824 0.868270 11 1 0 3.719582 -1.231831 0.868271 12 1 0 1.783902 -2.503328 -0.058936 13 1 0 -1.177545 -1.092266 -1.763337 14 1 0 -1.177545 1.092269 -1.763336 15 16 0 -1.810788 -0.000002 0.370477 16 8 0 -1.421831 0.000013 1.740254 17 8 0 -3.125748 -0.000004 -0.180464 18 1 0 -0.601552 -2.465577 -0.758364 19 1 0 -0.601543 2.465580 -0.758371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052699 0.7011190 0.6546358 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239745824355 -1.379356527874 -1.219363264685 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239749129136 1.379355150268 -1.219367981048 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 3.404621120147 2.671275663416 -0.111079606405 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 5.391076457589 1.368142352221 0.843665161611 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 5.391073243098 -1.368151892373 0.843667132644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404613677377 -2.671281325191 -0.111074780653 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916817777585 -2.670582625931 -1.872414362942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916803913913 2.670588962472 -1.872428017171 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371099031455 4.730599330857 -0.111380619697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028996516878 2.327809914396 1.640791892326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.028991171399 -2.327822423748 1.640794378824 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371086011071 -4.730604916516 -0.111372178702 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 -2.225237447671 -2.064083600787 -3.332224384742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225238078637 2.064088491026 -3.332222696927 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421892960076 -0.000004114466 0.700099642150 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.686871701953 0.000023973985 3.288604169460 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.906807810663 -0.000007128529 -0.341028048499 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 -1.136768607384 -4.659265947178 -1.433101171918 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 -1.136751696194 4.659271677701 -1.433114149350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7114963332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex3_cheletropic_product1ts_tsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173665417E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 3 1PY 0.01004 0.06034 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 7 1PY -0.01004 -0.06034 0.00581 0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00847 0.29617 -0.04784 0.38777 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00847 0.29617 -0.04784 0.38777 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 22 1PX -0.00965 -0.01727 -0.00023 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H 1S 0.82430 38 14 H 1S 0.82430 39 15 S 1S 1.80181 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04650 48 16 O 1S 1.87481 49 1PX 1.66809 50 1PY 1.63616 51 1PZ 1.46483 52 17 O 1S 1.87419 53 1PX 1.51518 54 1PY 1.64439 55 1PZ 1.63909 56 18 H 1S 0.83412 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 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0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659656 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643894 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051209 2 C 0.051212 3 C -0.172171 4 C -0.125512 5 C -0.125512 6 C -0.172171 7 C -0.412622 8 C -0.412624 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340344 16 O -0.643894 17 O -0.672860 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051212 3 C -0.016685 4 C 0.024715 5 C 0.024715 6 C -0.016685 7 C -0.071035 8 C -0.071037 15 S 1.340344 16 O -0.643894 17 O -0.672860 APT charges: 1 1 C -0.081971 2 C -0.081960 3 C -0.166472 4 C -0.161545 5 C -0.161547 6 C -0.166471 7 C -0.264709 8 C -0.264716 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.123270 14 H 0.123270 15 S 1.671503 16 O -0.792350 17 O -0.955799 18 H 0.220284 19 H 0.220284 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081971 2 C -0.081960 3 C 0.012532 4 C 0.028918 5 C 0.028916 6 C 0.012533 7 C 0.078845 8 C 0.078838 15 S 1.671503 16 O -0.792350 17 O -0.955799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377114963332D+02 E-N=-6.035219236879D+02 KE=-3.434124691421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091791 -0.871275 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910145 -0.910249 7 O -0.858970 -0.859475 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607862 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554954 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426810 17 O -0.537174 -0.519992 18 O -0.532716 -0.426753 19 O -0.521923 -0.533827 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381823 27 O -0.398903 -0.404882 28 O -0.329451 -0.289265 29 O -0.329426 -0.354995 30 V -0.054839 -0.293516 31 V -0.015583 -0.176824 32 V 0.016252 -0.263521 33 V 0.027783 -0.230591 34 V 0.046739 -0.097467 35 V 0.082053 -0.238586 36 V 0.102045 -0.037329 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148557 -0.229274 40 V 0.159655 -0.195998 41 V 0.169938 -0.217924 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235347 45 V 0.197517 -0.222739 46 V 0.201914 -0.240599 47 V 0.204241 -0.244154 48 V 0.208172 -0.268417 49 V 0.213879 -0.230409 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220597 -0.224941 53 V 0.289541 -0.077370 54 V 0.292949 -0.123734 55 V 0.301233 -0.085611 56 V 0.302122 -0.106762 57 V 0.337429 -0.036238 Total kinetic energy from orbitals=-3.434124691421D+01 Exact polarizability: 160.778 0.000 107.373 19.760 0.000 61.761 Approx polarizability: 131.064 0.000 83.332 27.284 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5470 -1.7139 -1.5421 -0.2760 -0.0181 0.7905 Low frequencies --- 1.3888 73.6290 77.7347 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121896 77.6763285 29.4635174 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 -- -486.5470 73.6290 77.7347 Red. masses -- 5.9707 7.6310 6.2037 Frc consts -- 0.8328 0.0244 0.0221 IR Inten -- 10.1985 3.4688 1.5964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 18 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9578 149.9177 165.3607 Red. masses -- 6.5299 10.1535 4.0966 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9903 16.5031 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6177 241.4211 287.6614 Red. masses -- 5.2896 13.2147 3.8464 Frc consts -- 0.1615 0.4538 0.1875 IR Inten -- 5.2495 83.8011 24.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2037 410.2182 442.5041 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4876 0.5065 0.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2652 486.3344 558.3639 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0993 0.3609 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2464 729.4145 741.3056 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3457 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 -0.27 0.15 0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 0.19 0.10 -0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0147 820.6273 859.5243 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9780 2.3849 6.3430 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3094 944.5339 955.8834 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6564 7.1861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 19 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 25 26 27 A A A Frequencies -- 956.6685 976.2052 985.6467 Red. masses -- 1.6689 2.9050 1.6946 Frc consts -- 0.8999 1.6311 0.9700 IR Inten -- 21.3250 194.9208 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 19 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1439 1049.1255 1103.5163 Red. masses -- 1.7308 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3391 2.1928 3.3092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0157 1193.3614 1223.2012 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2421 1.5616 220.8412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8149 1304.7070 1314.1241 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4112 56.0199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 19 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7707 1381.9468 1449.3280 Red. masses -- 2.0053 1.9509 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1100 1.9040 28.9122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4326 1640.6251 1652.0212 Red. masses -- 7.0157 9.5787 9.8629 Frc consts -- 9.7070 15.1906 15.8593 IR Inten -- 73.3376 3.5654 2.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2846 2698.7275 2702.1286 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2372 90.0381 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 -0.38 0.14 -0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0353 2748.4193 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4859 53.1451 58.9169 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0130 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1171 249.4032 21.1309 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.999152574.086982756.86289 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00527 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.3 (Joules/Mol) 82.55386 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.84 140.94 215.70 237.92 (Kelvin) 327.49 347.35 413.88 526.88 590.21 636.66 646.39 699.73 803.36 1019.01 1049.46 1066.57 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.83 2360.49 2376.89 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188676D-43 -43.724284 -100.678886 Total V=0 0.613820D+17 16.788041 38.655893 Vib (Bot) 0.243621D-57 -57.613285 -132.659492 Vib (Bot) 1 0.279970D+01 0.447111 1.029511 Vib (Bot) 2 0.265023D+01 0.423284 0.974647 Vib (Bot) 3 0.209588D+01 0.321367 0.739975 Vib (Bot) 4 0.135257D+01 0.131159 0.302005 Vib (Bot) 5 0.122053D+01 0.086547 0.199283 Vib (Bot) 6 0.866202D+00 -0.062381 -0.143638 Vib (Bot) 7 0.811667D+00 -0.090622 -0.208665 Vib (Bot) 8 0.665631D+00 -0.176766 -0.407020 Vib (Bot) 9 0.498436D+00 -0.302390 -0.696279 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389886D+00 -0.409063 -0.941901 Vib (Bot) 12 0.381934D+00 -0.418012 -0.962508 Vib (Bot) 13 0.342019D+00 -0.465950 -1.072889 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277273 Vib (V=0) 0.792575D+03 2.899040 6.675287 Vib (V=0) 1 0.334399D+01 0.524265 1.207166 Vib (V=0) 2 0.319698D+01 0.504741 1.162208 Vib (V=0) 3 0.265470D+01 0.424015 0.976331 Vib (V=0) 4 0.194203D+01 0.288255 0.663732 Vib (V=0) 5 0.181897D+01 0.259826 0.598271 Vib (V=0) 6 0.150015D+01 0.176135 0.405567 Vib (V=0) 7 0.145331D+01 0.162359 0.373845 Vib (V=0) 8 0.133251D+01 0.124669 0.287061 Vib (V=0) 9 0.120600D+01 0.081348 0.187311 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054630 0.125789 Vib (V=0) 12 0.112918D+01 0.052765 0.121496 Vib (V=0) 13 0.110579D+01 0.043671 0.100557 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904663D+06 5.956487 13.715317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007748 -0.000006430 -0.000003421 2 6 -0.000006759 0.000006179 -0.000003142 3 6 0.000002728 0.000000505 0.000002591 4 6 -0.000001258 0.000003189 -0.000000420 5 6 -0.000001331 -0.000003193 -0.000000455 6 6 0.000002800 -0.000000550 0.000002724 7 6 0.000012203 -0.000000546 -0.000005733 8 6 0.000010982 0.000000497 -0.000005302 9 1 0.000000057 0.000000073 -0.000000093 10 1 0.000000095 0.000000039 -0.000000051 11 1 0.000000107 -0.000000042 -0.000000055 12 1 0.000000055 -0.000000064 -0.000000108 13 1 -0.000001203 0.000000290 0.000002234 14 1 -0.000001081 -0.000000352 0.000001949 15 16 -0.000007188 0.000000457 0.000006844 16 8 0.000000075 -0.000000224 0.000001420 17 8 -0.000001166 -0.000000077 -0.000000171 18 1 -0.000000752 0.000000595 0.000000676 19 1 -0.000000616 -0.000000346 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012203 RMS 0.000003524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006664 RMS 0.000001436 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52912 -0.52912 0.29145 -0.29145 0.24289 D22 R19 R20 A29 R3 1 -0.24289 -0.11451 -0.11451 0.10810 0.09880 Angle between quadratic step and forces= 117.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47495 0.00001 0.00000 -0.00012 -0.00012 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47498 0.00001 0.00000 -0.00014 -0.00014 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68530 0.00000 0.00000 -0.00004 -0.00004 4.68526 R20 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97789 A24 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59437 0.00000 0.00000 0.00003 0.00003 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97789 A29 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A32 1.86938 0.00000 0.00000 0.00003 0.00003 1.86940 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A35 1.86938 0.00000 0.00000 0.00003 0.00003 1.86940 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A38 1.47363 0.00000 0.00000 0.00002 0.00002 1.47366 A39 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A40 1.47363 0.00000 0.00000 0.00002 0.00002 1.47366 A41 2.24423 0.00000 0.00000 -0.00004 -0.00004 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96248 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D9 0.64281 0.00000 0.00000 0.00009 0.00009 0.64290 D10 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D11 -2.86163 0.00000 0.00000 0.00006 0.00006 -2.86157 D12 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D18 -0.17387 0.00000 0.00000 -0.00005 -0.00005 -0.17392 D19 -0.64280 0.00000 0.00000 -0.00010 -0.00010 -0.64290 D20 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D21 2.86163 0.00000 0.00000 -0.00005 -0.00005 2.86157 D22 2.68414 0.00000 0.00000 -0.00006 -0.00006 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D40 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75378 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D43 1.16088 0.00000 0.00000 -0.00003 -0.00003 1.16084 D44 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02174 0.00000 0.00000 0.00001 0.00001 1.02176 D48 -2.68150 0.00000 0.00000 -0.00002 -0.00002 -2.68151 D49 -3.06235 0.00000 0.00000 0.00001 0.00001 -3.06233 D50 2.75378 0.00000 0.00000 0.00001 0.00001 2.75379 D51 -1.16086 0.00000 0.00000 0.00001 0.00001 -1.16084 D52 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy= 1.101170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8147 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9773 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8148 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1539 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3512 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1927 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7795 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3266 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1542 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3509 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7795 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3266 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2797 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.987 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5844 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1074 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9869 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5836 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1075 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2773 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.3006 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4329 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.2997 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.433 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5849 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7376 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.452 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5308 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0205 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9623 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8305 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.45 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9593 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7894 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.93 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4207 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0207 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9621 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8298 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4499 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9591 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7901 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9302 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4211 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7194 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1663 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5406 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6386 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4596 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7797 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) 66.5134 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) -81.3074 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5416 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6385 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4595 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7797 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) -66.5123 -DE/DX = 0.0 ! ! 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IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 14:24:38 2018.