Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9552. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\Chele TS PM6.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 -0.32486 0.08475 0. C -0.32305 1.55197 -0.00441 C -1.46777 2.23693 0.59134 C -2.51158 1.55018 1.10966 C -2.5134 0.09904 1.11417 C -1.47139 -0.59361 0.60003 C 0.7992 -0.60306 -0.36062 C 0.80328 2.23453 -0.36862 H -1.44913 3.32678 0.58619 H -3.37424 2.05797 1.53996 H -3.37731 -0.40388 1.54771 H -1.45545 -1.68351 0.60158 H 1.522 -0.26503 -1.09656 S 2.13696 0.82315 1.0418 H 0.90783 -1.66121 -0.15063 O 3.44494 0.81906 0.47788 O 1.73283 0.82863 2.40563 H 0.91433 3.29375 -0.16511 H 1.52342 1.89102 -1.10487 Add virtual bond connecting atoms S14 and C7 Dist= 4.55D+00. Add virtual bond connecting atoms S14 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S14 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S14 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4611 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3663 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.461 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3664 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3527 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4511 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3527 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) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.4063 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,14) 2.4 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0843 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(13,14) 2.4769 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4244 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.4224 calculate D2E/DX2 analytically ! ! R22 R(14,19) 2.4749 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8063 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.107 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3511 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8165 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0883 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3551 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5224 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9645 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5073 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6533 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7127 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6335 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.656 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.632 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7116 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5222 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9583 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5137 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.7511 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 90.2966 calculate D2E/DX2 analytically ! ! A21 A(1,7,15) 121.5084 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 111.6234 calculate D2E/DX2 analytically ! ! A23 A(14,7,15) 114.1958 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 90.4389 calculate D2E/DX2 analytically ! ! A25 A(2,8,18) 121.491 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.7134 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 114.033 calculate D2E/DX2 analytically ! ! A28 A(18,8,19) 111.6185 calculate D2E/DX2 analytically ! ! A29 A(7,14,8) 72.369 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 106.1446 calculate D2E/DX2 analytically ! ! A31 A(7,14,17) 113.7736 calculate D2E/DX2 analytically ! ! A32 A(7,14,19) 67.1949 calculate D2E/DX2 analytically ! ! A33 A(8,14,13) 67.2341 calculate D2E/DX2 analytically ! ! A34 A(8,14,16) 106.219 calculate D2E/DX2 analytically ! ! A35 A(8,14,17) 113.7854 calculate D2E/DX2 analytically ! ! A36 A(13,14,16) 83.3922 calculate D2E/DX2 analytically ! ! A37 A(13,14,17) 139.3677 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 51.6236 calculate D2E/DX2 analytically ! ! A39 A(16,14,17) 129.8288 calculate D2E/DX2 analytically ! ! A40 A(16,14,19) 83.4238 calculate D2E/DX2 analytically ! ! A41 A(17,14,19) 139.4241 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0042 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.275 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.3124 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0332 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2372 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6186 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.4183 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.4375 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -32.392 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 46.6155 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,15) 165.5568 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 157.6499 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,14) -123.3427 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -4.4014 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.234 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.626 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.3833 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.4767 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -46.7358 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) -165.5722 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 32.6236 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 123.1927 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,18) 4.3564 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -157.4479 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2739 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.9812 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6252 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1197 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0063 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7493 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7613 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0057 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2669 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6279 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.9877 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1175 calculate D2E/DX2 analytically ! ! D37 D(1,7,14,8) -51.2462 calculate D2E/DX2 analytically ! ! D38 D(1,7,14,16) -153.5508 calculate D2E/DX2 analytically ! ! D39 D(1,7,14,17) 57.5639 calculate D2E/DX2 analytically ! ! D40 D(1,7,14,19) -78.0905 calculate D2E/DX2 analytically ! ! D41 D(15,7,14,8) -176.3663 calculate D2E/DX2 analytically ! ! D42 D(15,7,14,16) 81.3292 calculate D2E/DX2 analytically ! ! D43 D(15,7,14,17) -67.5562 calculate D2E/DX2 analytically ! ! D44 D(15,7,14,19) 156.7894 calculate D2E/DX2 analytically ! ! D45 D(2,8,14,7) 51.2394 calculate D2E/DX2 analytically ! ! D46 D(2,8,14,13) 78.0429 calculate D2E/DX2 analytically ! ! D47 D(2,8,14,16) 153.4445 calculate D2E/DX2 analytically ! ! D48 D(2,8,14,17) -57.5555 calculate D2E/DX2 analytically ! ! D49 D(18,8,14,7) 176.3655 calculate D2E/DX2 analytically ! ! D50 D(18,8,14,13) -156.831 calculate D2E/DX2 analytically ! ! D51 D(18,8,14,16) -81.4294 calculate D2E/DX2 analytically ! ! D52 D(18,8,14,17) 67.5706 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 -0.324859 0.084746 0.000000 2 6 0 -0.323051 1.551967 -0.004413 3 6 0 -1.467768 2.236926 0.591336 4 6 0 -2.511576 1.550177 1.109659 5 6 0 -2.513399 0.099038 1.114170 6 6 0 -1.471392 -0.593606 0.600027 7 6 0 0.799202 -0.603062 -0.360620 8 6 0 0.803276 2.234528 -0.368620 9 1 0 -1.449132 3.326782 0.586186 10 1 0 -3.374239 2.057966 1.539962 11 1 0 -3.377311 -0.403878 1.547712 12 1 0 -1.455451 -1.683507 0.601579 13 1 0 1.522002 -0.265031 -1.096556 14 16 0 2.136958 0.823147 1.041804 15 1 0 0.907831 -1.661211 -0.150634 16 8 0 3.444939 0.819061 0.477876 17 8 0 1.732833 0.828626 2.405625 18 1 0 0.914329 3.293749 -0.165112 19 1 0 1.523423 1.891025 -1.104868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467229 0.000000 3 C 2.507548 1.460980 0.000000 4 C 2.856670 2.455769 1.352708 0.000000 5 C 2.455868 2.856546 2.436650 1.451147 0.000000 6 C 1.461072 2.507492 2.830548 2.436701 1.352730 7 C 1.366250 2.455705 3.756448 4.214191 3.693410 8 C 2.455633 1.366437 2.465596 3.693493 4.214180 9 H 3.481149 2.183308 1.090027 2.135213 3.439442 10 H 3.945098 3.457004 2.136949 1.089586 2.181684 11 H 3.457113 3.944987 3.396300 2.181678 1.089600 12 H 2.183313 3.481070 3.920466 3.439514 2.135292 13 H 2.176161 2.810423 4.248234 4.942885 4.615660 14 S 2.773289 2.770811 3.898172 4.705533 4.706951 15 H 2.142564 3.443975 4.624874 4.857334 4.050064 16 O 3.870266 3.868786 5.114480 6.034381 6.035321 17 O 3.251843 3.249333 3.939391 4.496128 4.497848 18 H 3.443915 2.142601 2.713572 4.049927 4.857166 19 H 2.810609 2.176104 3.456006 4.615357 4.942801 6 7 8 9 10 6 C 0.000000 7 C 2.465467 0.000000 8 C 3.756426 2.837604 0.000000 9 H 3.920476 4.625486 2.679182 0.000000 10 H 3.396342 5.301971 4.596247 2.495119 0.000000 11 H 2.136968 4.596158 5.301964 4.308159 2.461858 12 H 1.090019 2.678927 4.625379 5.010317 4.308240 13 H 3.456409 1.085498 2.700787 4.955843 6.026667 14 S 3.901608 2.406337 2.400000 4.397251 5.669765 15 H 2.713664 1.084239 3.903234 5.565811 5.918320 16 O 5.116724 3.118563 3.114239 5.500212 7.011712 17 O 3.943347 3.251693 3.246086 4.435769 5.323799 18 H 4.624784 3.903411 1.084296 2.480219 4.777683 19 H 4.248409 2.701642 1.085664 3.709063 5.568670 11 12 13 14 15 11 H 0.000000 12 H 2.495228 0.000000 13 H 5.569084 3.709577 0.000000 14 S 5.671745 4.402558 2.476870 0.000000 15 H 4.777835 2.480206 1.794796 3.017399 0.000000 16 O 7.013075 5.503814 2.711416 1.424376 3.603289 17 O 5.326223 4.441908 3.675025 1.422447 3.662564 18 H 5.918140 5.565676 3.728508 3.009210 4.954985 19 H 6.026604 4.956100 2.156072 2.474872 3.729329 16 17 18 19 16 O 0.000000 17 O 2.578297 0.000000 18 H 3.597430 3.654514 0.000000 19 H 2.710426 3.673705 1.794929 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 0.651763 0.736527 -0.654368 2 6 0 0.649955 -0.730694 -0.658781 3 6 0 1.794672 -1.415653 -0.063032 4 6 0 2.838480 -0.728904 0.455291 5 6 0 2.840303 0.722235 0.459802 6 6 0 1.798296 1.414879 -0.054341 7 6 0 -0.472298 1.424335 -1.014988 8 6 0 -0.476372 -1.413255 -1.022988 9 1 0 1.776036 -2.505509 -0.068182 10 1 0 3.701143 -1.236693 0.885594 11 1 0 3.704215 1.225151 0.893344 12 1 0 1.782355 2.504780 -0.052789 13 1 0 -1.195098 1.086304 -1.750924 14 16 0 -1.810054 -0.001874 0.387436 15 1 0 -0.580927 2.482484 -0.805002 16 8 0 -3.118035 0.002212 -0.176492 17 8 0 -1.405929 -0.007353 1.751257 18 1 0 -0.587425 -2.472476 -0.819480 19 1 0 -1.196519 -1.069752 -1.759236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9748677 0.7024484 0.6578245 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.231653635158 1.391834367384 -1.236576116857 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 1.228236973134 -1.380811498989 -1.244915478281 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 3.391438585437 -2.675196450248 -0.119113024341 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 5.363949858153 -1.377428944663 0.860375494035 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 5.367394865662 1.364826346040 0.868900048621 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 3.398287024662 2.673733840029 -0.102689414520 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 -0.892513794072 2.691603147873 -1.918049154898 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 -0.900212610235 -2.670664829439 -1.933166963961 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 3.356221621610 -4.734725814058 -0.128845113925 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 6.994146660260 -2.337011109813 1.673530318194 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 6.999951961318 2.315199831997 1.688175695724 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 3.368162927993 4.733348242391 -0.099756559561 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 -2.258407851487 2.052817151762 -3.308766646229 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 S14 Shell 14 SPD 6 bf 38 - 46 -3.420506302833 -0.003541236488 0.732148127288 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 H15 Shell 15 S 6 bf 47 - 47 -1.097792827350 4.691214968412 -1.521233123158 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 O16 Shell 16 SP 6 bf 48 - 51 -5.892232179748 0.004180217632 -0.333521351378 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.656820729520 -0.013895056210 3.309396311566 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 -1.110072393309 -4.672302430826 -1.548592578110 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.261093206951 -2.021538215367 -3.324474049846 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 337.5297369592 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) = 0.362542075374E-02 A.U. after 21 cycles NFock= 20 Conv=0.61D-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=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=8.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.85D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.94D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.33D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.93D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=6.75D-08 Max=7.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.41D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.92D-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 -- -1.17793 -1.10880 -1.09311 -1.03207 -0.99877 Alpha occ. eigenvalues -- -0.91173 -0.85758 -0.78170 -0.73634 -0.73059 Alpha occ. eigenvalues -- -0.64129 -0.62057 -0.60257 -0.55262 -0.55241 Alpha occ. eigenvalues -- -0.54181 -0.53771 -0.53230 -0.52057 -0.51057 Alpha occ. eigenvalues -- -0.48245 -0.46643 -0.44263 -0.43355 -0.43043 Alpha occ. eigenvalues -- -0.41477 -0.40151 -0.33027 -0.32969 Alpha virt. eigenvalues -- -0.05255 -0.01498 0.01768 0.02748 0.04315 Alpha virt. eigenvalues -- 0.08167 0.10386 0.12919 0.13319 0.14624 Alpha virt. eigenvalues -- 0.15848 0.17104 0.17739 0.18402 0.19711 Alpha virt. eigenvalues -- 0.19772 0.20263 0.20419 0.20841 0.21374 Alpha virt. eigenvalues -- 0.21490 0.21495 0.22096 0.29329 0.29792 Alpha virt. eigenvalues -- 0.30453 0.30798 0.34171 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.10880 -1.09311 -1.03207 -0.99877 1 1 C 1S 0.05926 0.41234 -0.06036 -0.25027 -0.30338 2 1PX -0.02474 0.02762 -0.00143 0.18454 0.00186 3 1PY -0.00955 -0.05798 0.00539 0.02436 -0.20441 4 1PZ 0.00318 0.03189 0.00481 0.06854 -0.01775 5 2 C 1S 0.05943 0.41248 -0.06023 -0.25069 0.30262 6 1PX -0.02485 0.02773 -0.00148 0.18465 -0.00218 7 1PY 0.00948 0.05763 -0.00550 -0.02495 -0.20462 8 1PZ 0.00327 0.03228 0.00482 0.06836 0.01666 9 3 C 1S 0.01779 0.32697 -0.04691 0.17575 0.37948 10 1PX -0.00941 -0.01660 0.00052 0.15202 -0.03748 11 1PY 0.00694 0.11559 -0.01578 0.06396 0.00340 12 1PZ -0.00275 -0.00755 0.00196 0.07165 -0.01795 13 4 C 1S 0.00838 0.29661 -0.04477 0.38844 0.17175 14 1PX -0.00558 -0.09828 0.01346 -0.03809 -0.07565 15 1PY 0.00157 0.04424 -0.00668 0.06379 -0.11845 16 1PZ -0.00229 -0.04875 0.00721 -0.02032 -0.03771 17 5 C 1S 0.00838 0.29656 -0.04480 0.38852 -0.17122 18 1PX -0.00557 -0.09836 0.01349 -0.03830 0.07536 19 1PY -0.00155 -0.04371 0.00658 -0.06350 -0.11897 20 1PZ -0.00229 -0.04902 0.00726 -0.02074 0.03699 21 6 C 1S 0.01772 0.32684 -0.04701 0.17606 -0.37940 22 1PX -0.00937 -0.01687 0.00060 0.15172 0.03779 23 1PY -0.00690 -0.11549 0.01577 -0.06479 0.00317 24 1PZ -0.00278 -0.00826 0.00206 0.07122 0.01813 25 7 C 1S 0.06457 0.20213 -0.05264 -0.31598 -0.30603 26 1PX -0.00741 0.08846 -0.00020 -0.05433 -0.10101 27 1PY -0.02600 -0.06621 0.01416 0.08020 0.00010 28 1PZ 0.01732 0.03097 0.00549 -0.01039 -0.03663 29 8 C 1S 0.06508 0.20231 -0.05263 -0.31672 0.30555 30 1PX -0.00752 0.08871 -0.00009 -0.05470 0.10080 31 1PY 0.02599 0.06578 -0.01419 -0.07997 -0.00061 32 1PZ 0.01770 0.03133 0.00554 -0.01085 0.03651 33 9 H 1S 0.00603 0.10014 -0.01485 0.04591 0.17347 34 10 H 1S 0.00150 0.08419 -0.01318 0.14441 0.06900 35 11 H 1S 0.00149 0.08417 -0.01319 0.14444 -0.06877 36 12 H 1S 0.00599 0.10009 -0.01490 0.04606 -0.17345 37 13 H 1S 0.03807 0.07050 -0.03742 -0.14270 -0.09348 38 14 S 1S 0.63471 -0.02809 -0.00708 -0.01936 0.00014 39 1PX -0.15108 0.11833 0.30410 -0.09390 0.00019 40 1PY -0.00041 -0.00022 -0.00178 0.00004 -0.04618 41 1PZ 0.14273 0.00209 0.36841 0.06943 -0.00047 42 1D 0 0.04221 0.00544 0.07526 0.00323 -0.00001 43 1D+1 0.07600 -0.01504 -0.00890 0.01558 -0.00006 44 1D-1 -0.00056 0.00004 -0.00030 -0.00010 0.00345 45 1D+2 0.05262 -0.01229 -0.04275 0.00720 0.00001 46 1D-2 -0.00045 0.00008 0.00017 -0.00005 -0.00409 47 15 H 1S 0.02177 0.06582 -0.01766 -0.10582 -0.14131 48 16 O 1S 0.42938 -0.15557 -0.56986 0.08835 -0.00012 49 1PX 0.22561 -0.04692 -0.17741 0.00899 0.00001 50 1PY -0.00084 0.00019 0.00046 -0.00010 -0.01110 51 1PZ 0.12585 -0.03199 -0.04565 0.03022 -0.00011 52 17 O 1S 0.44619 0.02245 0.58757 0.05869 -0.00035 53 1PX -0.09976 0.01847 -0.03147 -0.02517 0.00008 54 1PY 0.00099 0.00000 0.00068 0.00008 -0.01097 55 1PZ -0.24380 -0.00897 -0.18042 -0.00453 -0.00002 56 18 H 1S 0.02201 0.06591 -0.01765 -0.10615 0.14120 57 19 H 1S 0.03824 0.07056 -0.03750 -0.14294 0.09335 6 7 8 9 10 O O O O O Eigenvalues -- -0.91173 -0.85758 -0.78170 -0.73634 -0.73059 1 1 C 1S -0.13259 -0.19572 0.20838 0.20924 -0.03292 2 1PX 0.15794 -0.21439 -0.03936 0.13623 0.02731 3 1PY -0.08711 0.07029 -0.31046 0.12240 -0.04657 4 1PZ 0.06086 -0.08578 -0.03291 0.06603 0.05671 5 2 C 1S 0.13178 -0.19639 0.20866 -0.21003 -0.02670 6 1PX -0.15837 -0.21434 -0.03856 -0.13468 0.03190 7 1PY -0.08646 -0.06878 0.31059 0.12489 0.04255 8 1PZ -0.06133 -0.08605 -0.03103 -0.06332 0.05934 9 3 C 1S -0.28525 -0.19026 -0.28780 -0.12758 0.04171 10 1PX -0.16675 0.14922 -0.01952 0.25928 0.00700 11 1PY -0.01302 -0.01660 0.19910 0.01217 0.00964 12 1PZ -0.07917 0.08123 -0.01356 0.13334 0.01385 13 4 C 1S -0.28252 0.29447 0.10046 0.24239 -0.03632 14 1PX 0.06488 0.15460 0.10667 0.06704 -0.05596 15 1PY 0.18678 0.11644 0.20227 -0.14979 -0.02927 16 1PZ 0.03366 0.07933 0.05155 0.03408 -0.02318 17 5 C 1S 0.28328 0.29382 0.10064 -0.24352 -0.02878 18 1PX -0.06420 0.15436 0.10618 -0.06920 -0.05358 19 1PY 0.18693 -0.11775 -0.20274 -0.14849 0.03417 20 1PZ -0.03240 0.07863 0.05032 -0.03576 -0.02183 21 6 C 1S 0.28505 -0.19054 -0.28788 0.12876 0.03745 22 1PX 0.16712 0.14869 -0.01981 -0.25899 0.01500 23 1PY -0.01394 0.01574 -0.19896 0.01313 -0.01017 24 1PZ 0.07934 0.08104 -0.01468 -0.13284 0.01785 25 7 C 1S -0.35588 0.28014 -0.17008 -0.24706 -0.07855 26 1PX -0.03169 -0.10688 0.06108 0.20009 -0.07042 27 1PY -0.00076 0.01005 -0.17610 -0.06971 -0.04910 28 1PZ -0.00401 -0.05026 0.01299 0.08977 0.04094 29 8 C 1S 0.35604 0.27944 -0.17010 0.24392 -0.08694 30 1PX 0.03137 -0.10720 0.06175 -0.20222 -0.06459 31 1PY -0.00103 -0.00948 0.17596 -0.06707 0.05160 32 1PZ 0.00387 -0.05039 0.01416 -0.08879 0.04478 33 9 H 1S -0.11789 -0.07538 -0.24914 -0.06807 0.01184 34 10 H 1S -0.13842 0.18924 0.05203 0.19256 -0.04136 35 11 H 1S 0.13882 0.18887 0.05216 -0.19388 -0.03524 36 12 H 1S 0.11779 -0.07549 -0.24918 0.06826 0.00959 37 13 H 1S -0.14505 0.19390 -0.08313 -0.20883 -0.01087 38 14 S 1S 0.00042 0.08760 -0.00305 0.00813 0.50636 39 1PX 0.00040 0.07543 0.00552 0.00124 0.06583 40 1PY -0.06469 -0.00005 0.00037 -0.08599 0.00138 41 1PZ -0.00067 -0.06790 0.00263 -0.00157 -0.05632 42 1D 0 0.00002 0.00208 -0.00235 -0.00005 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1.11114 22 1PX 0.98490 23 1PY 1.07232 24 1PZ 1.00524 25 7 C 1S 1.13228 26 1PX 1.05918 27 1PY 1.13192 28 1PZ 1.08197 29 8 C 1S 1.13232 30 1PX 1.05899 31 1PY 1.13259 32 1PZ 1.08160 33 9 H 1S 0.84418 34 10 H 1S 0.84962 35 11 H 1S 0.84963 36 12 H 1S 0.84416 37 13 H 1S 0.82369 38 14 S 1S 1.83232 39 1PX 0.82223 40 1PY 0.75682 41 1PZ 0.81332 42 1D 0 0.10847 43 1D+1 0.21062 44 1D-1 0.05385 45 1D+2 0.07017 46 1D-2 0.04503 47 15 H 1S 0.83432 48 16 O 1S 1.87399 49 1PX 1.52544 50 1PY 1.63115 51 1PZ 1.62913 52 17 O 1S 1.87447 53 1PX 1.65645 54 1PY 1.62229 55 1PZ 1.47753 56 18 H 1S 0.83432 57 19 H 1S 0.82357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124244 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173601 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 4.405362 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405503 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844181 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849621 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849625 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844161 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 0.823686 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.712826 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834323 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659695 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630734 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834317 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 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823567 Mulliken charges: 1 1 C 0.056809 2 C 0.056437 3 C -0.173514 4 C -0.124285 5 C -0.124244 6 C -0.173601 7 C -0.405362 8 C -0.405503 9 H 0.155819 10 H 0.150379 11 H 0.150375 12 H 0.155839 13 H 0.176314 14 S 1.287174 15 H 0.165677 16 O -0.659695 17 O -0.630734 18 H 0.165683 19 H 0.176433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056809 2 C 0.056437 3 C -0.017695 4 C 0.026094 5 C 0.026131 6 C -0.017762 7 C -0.063371 8 C -0.063387 14 S 1.287174 16 O -0.659695 17 O -0.630734 APT charges: 1 1 C 0.056809 2 C 0.056437 3 C -0.173514 4 C -0.124285 5 C -0.124244 6 C -0.173601 7 C -0.405362 8 C -0.405503 9 H 0.155819 10 H 0.150379 11 H 0.150375 12 H 0.155839 13 H 0.176314 14 S 1.287174 15 H 0.165677 16 O -0.659695 17 O -0.630734 18 H 0.165683 19 H 0.176433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056809 2 C 0.056437 3 C -0.017695 4 C 0.026094 5 C 0.026131 6 C -0.017762 7 C -0.063371 8 C -0.063387 14 S 1.287174 16 O -0.659695 17 O -0.630734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2647 Y= 0.0019 Z= -1.9115 Tot= 3.7831 N-N= 3.375297369592D+02 E-N=-6.031696565274D+02 KE=-3.433708601049D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177929 -0.910511 2 O -1.108803 -1.100412 3 O -1.093110 -0.873144 4 O -1.032070 -1.025079 5 O -0.998765 -1.003568 6 O -0.911725 -0.910757 7 O -0.857579 -0.858716 8 O -0.781699 -0.776710 9 O -0.736339 -0.735707 10 O -0.730593 -0.606376 11 O -0.641286 -0.624136 12 O -0.620574 -0.576908 13 O -0.602569 -0.608078 14 O -0.552619 -0.465318 15 O -0.552412 -0.407391 16 O -0.541815 -0.436468 17 O -0.537706 -0.519614 18 O -0.532299 -0.418622 19 O -0.520573 -0.531134 20 O -0.510566 -0.481315 21 O -0.482449 -0.441473 22 O -0.466427 -0.448621 23 O -0.442627 -0.438009 24 O -0.433545 -0.269522 25 O -0.430429 -0.269825 26 O -0.414774 -0.386531 27 O -0.401505 -0.407011 28 O -0.330265 -0.335821 29 O -0.329687 -0.301767 30 V -0.052549 -0.298505 31 V -0.014976 -0.166953 32 V 0.017675 -0.260237 33 V 0.027484 -0.237604 34 V 0.043149 -0.100558 35 V 0.081666 -0.238697 36 V 0.103862 -0.033662 37 V 0.129195 -0.216080 38 V 0.133188 -0.208870 39 V 0.146245 -0.230061 40 V 0.158476 -0.196579 41 V 0.171041 -0.215531 42 V 0.177390 -0.197587 43 V 0.184015 -0.208632 44 V 0.197111 -0.235291 45 V 0.197724 -0.221168 46 V 0.202629 -0.239846 47 V 0.204189 -0.242289 48 V 0.208415 -0.268414 49 V 0.213737 -0.225396 50 V 0.214903 -0.230028 51 V 0.214954 -0.231213 52 V 0.220962 -0.231271 53 V 0.293287 -0.070482 54 V 0.297920 -0.123992 55 V 0.304535 -0.090654 56 V 0.307975 -0.106250 57 V 0.341707 -0.038343 Total kinetic energy from orbitals=-3.433708601049D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.430 -0.153 80.055 31.322 -0.033 56.420 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 -0.000096181 0.000143059 0.000031432 2 6 -0.000163734 -0.000150919 0.000038855 3 6 0.000054790 -0.000004767 -0.000011557 4 6 0.000023847 -0.000039800 -0.000010342 5 6 0.000053933 0.000000478 -0.000027949 6 6 0.000017321 0.000033949 -0.000001329 7 6 -0.002723769 -0.003201187 -0.002906955 8 6 -0.002778596 0.003309512 -0.003076224 9 1 -0.000013899 -0.000016958 0.000000067 10 1 0.000004982 0.000006729 -0.000001705 11 1 0.000010744 -0.000005706 -0.000004316 12 1 -0.000023783 0.000016465 0.000001977 13 1 -0.000004249 0.000058281 -0.000014350 14 16 0.005611036 -0.000146592 0.005993712 15 1 -0.000048487 0.000029215 -0.000025631 16 8 0.000088469 0.000026435 0.000011397 17 8 0.000035536 0.000025366 0.000033258 18 1 -0.000040002 -0.000026713 -0.000016127 19 1 -0.000007958 -0.000056847 -0.000014212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005993712 RMS 0.001461809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003839970 RMS 0.000583625 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 --- -0.02283 0.00515 0.00589 0.00693 0.00821 Eigenvalues --- 0.00864 0.01055 0.01370 0.01495 0.01604 Eigenvalues --- 0.01725 0.01964 0.02017 0.02225 0.02302 Eigenvalues --- 0.02551 0.02864 0.03012 0.03188 0.03503 Eigenvalues --- 0.03563 0.04260 0.06518 0.07903 0.10193 Eigenvalues --- 0.10354 0.10914 0.11041 0.11053 0.11449 Eigenvalues --- 0.14748 0.14845 0.15955 0.22839 0.23469 Eigenvalues --- 0.25894 0.26179 0.26982 0.27099 0.27498 Eigenvalues --- 0.27974 0.30227 0.36704 0.38628 0.42291 Eigenvalues --- 0.49947 0.52560 0.57393 0.61530 0.64412 Eigenvalues --- 0.70783 Eigenvectors required to have negative eigenvalues: R16 R14 D21 D9 D24 1 -0.51612 -0.51596 0.30523 -0.30435 0.24379 D12 R19 R22 A29 A39 1 -0.24320 -0.12851 -0.12785 0.10377 -0.08486 RFO step: Lambda0=1.176446921D-03 Lambda=-2.79631599D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02288860 RMS(Int)= 0.00064758 Iteration 2 RMS(Cart)= 0.00057131 RMS(Int)= 0.00021610 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00021610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77266 0.00060 0.00000 -0.01535 -0.01559 2.75707 R2 2.76103 -0.00008 0.00000 -0.00760 -0.00763 2.75340 R3 2.58184 0.00044 0.00000 0.01620 0.01614 2.59798 R4 2.76085 -0.00009 0.00000 -0.00748 -0.00752 2.75333 R5 2.58219 0.00048 0.00000 0.01600 0.01591 2.59810 R6 2.55625 0.00000 0.00000 0.00437 0.00441 2.56066 R7 2.05985 -0.00002 0.00000 -0.00028 -0.00028 2.05958 R8 2.74227 0.00001 0.00000 -0.00625 -0.00617 2.73610 R9 2.05902 0.00000 0.00000 -0.00009 -0.00009 2.05892 R10 2.55629 -0.00006 0.00000 0.00432 0.00436 2.56065 R11 2.05904 -0.00001 0.00000 -0.00012 -0.00012 2.05893 R12 2.05984 -0.00002 0.00000 -0.00026 -0.00026 2.05957 R13 2.05129 -0.00003 0.00000 0.00072 0.00091 2.05220 R14 4.54732 0.00371 0.00000 -0.09260 -0.09281 4.45451 R15 2.04891 -0.00004 0.00000 -0.00020 -0.00020 2.04872 R16 4.53534 0.00384 0.00000 -0.08193 -0.08210 4.45325 R17 2.04902 -0.00003 0.00000 -0.00025 -0.00025 2.04877 R18 2.05161 -0.00004 0.00000 0.00050 0.00065 2.05226 R19 4.68061 0.00095 0.00000 -0.00351 -0.00332 4.67729 R20 2.69168 0.00008 0.00000 0.00352 0.00352 2.69520 R21 2.68803 0.00002 0.00000 0.00400 0.00400 2.69204 R22 4.67683 0.00100 0.00000 0.00001 0.00020 4.67702 A1 2.05611 -0.00005 0.00000 0.00327 0.00336 2.05946 A2 2.09626 0.00011 0.00000 -0.00665 -0.00723 2.08903 A3 2.11798 -0.00003 0.00000 0.00099 0.00140 2.11937 A4 2.05629 -0.00005 0.00000 0.00315 0.00325 2.05954 A5 2.09594 0.00009 0.00000 -0.00643 -0.00704 2.08889 A6 2.11805 0.00000 0.00000 0.00095 0.00137 2.11942 A7 2.12097 -0.00002 0.00000 -0.00218 -0.00229 2.11867 A8 2.04142 0.00003 0.00000 0.00335 0.00340 2.04482 A9 2.12070 0.00000 0.00000 -0.00120 -0.00115 2.11955 A10 2.10580 0.00007 0.00000 -0.00110 -0.00109 2.10471 A11 2.12429 -0.00004 0.00000 -0.00163 -0.00164 2.12265 A12 2.05309 -0.00003 0.00000 0.00273 0.00273 2.05582 A13 2.10584 0.00007 0.00000 -0.00113 -0.00112 2.10472 A14 2.05307 -0.00002 0.00000 0.00275 0.00274 2.05581 A15 2.12427 -0.00005 0.00000 -0.00162 -0.00162 2.12265 A16 2.12096 -0.00001 0.00000 -0.00217 -0.00228 2.11868 A17 2.04131 0.00003 0.00000 0.00344 0.00350 2.04480 A18 2.12082 -0.00002 0.00000 -0.00131 -0.00126 2.11956 A19 2.17732 0.00003 0.00000 -0.00981 -0.01067 2.16665 A20 1.57597 0.00068 0.00000 0.02306 0.02333 1.59930 A21 2.12072 0.00010 0.00000 -0.00644 -0.00645 2.11427 A22 1.94820 0.00003 0.00000 0.00225 0.00175 1.94995 A23 1.99309 -0.00018 0.00000 -0.01934 -0.01946 1.97364 A24 1.57846 0.00066 0.00000 0.02094 0.02118 1.59963 A25 2.12042 0.00011 0.00000 -0.00624 -0.00624 2.11418 A26 2.17666 0.00004 0.00000 -0.00943 -0.01021 2.16645 A27 1.99025 -0.00016 0.00000 -0.01645 -0.01658 1.97367 A28 1.94811 0.00004 0.00000 0.00227 0.00182 1.94993 A29 1.26308 -0.00081 0.00000 0.02037 0.01999 1.28307 A30 1.85257 0.00023 0.00000 0.02317 0.02292 1.87550 A31 1.98572 0.00006 0.00000 -0.00574 -0.00561 1.98011 A32 1.17277 -0.00045 0.00000 0.01801 0.01813 1.19090 A33 1.17346 -0.00046 0.00000 0.01734 0.01755 1.19101 A34 1.85387 0.00021 0.00000 0.02146 0.02119 1.87506 A35 1.98593 0.00004 0.00000 -0.00609 -0.00598 1.97995 A36 1.45547 0.00029 0.00000 0.02388 0.02384 1.47931 A37 2.43243 -0.00015 0.00000 -0.00208 -0.00234 2.43009 A38 0.90100 -0.00009 0.00000 0.01449 0.01526 0.91626 A39 2.26594 -0.00007 0.00000 -0.02759 -0.02762 2.23832 A40 1.45602 0.00028 0.00000 0.02303 0.02296 1.47898 A41 2.43341 -0.00017 0.00000 -0.00320 -0.00341 2.42999 D1 -0.00007 0.00001 0.00000 -0.00004 -0.00004 -0.00012 D2 2.97186 0.00020 0.00000 -0.01508 -0.01492 2.95694 D3 -2.97251 -0.00020 0.00000 0.01540 0.01525 -2.95727 D4 -0.00058 0.00000 0.00000 0.00037 0.00037 -0.00021 D5 0.02159 -0.00007 0.00000 0.00444 0.00446 0.02605 D6 -3.13494 -0.00007 0.00000 0.00167 0.00168 -3.13326 D7 2.99181 0.00015 0.00000 -0.01198 -0.01199 2.97982 D8 -0.16472 0.00015 0.00000 -0.01475 -0.01477 -0.17949 D9 -0.56535 0.00095 0.00000 -0.09320 -0.09285 -0.65819 D10 0.81359 -0.00006 0.00000 -0.02603 -0.02592 0.78768 D11 2.88951 0.00024 0.00000 -0.03569 -0.03558 2.85393 D12 2.75151 0.00074 0.00000 -0.07739 -0.07717 2.67434 D13 -2.15274 -0.00027 0.00000 -0.01022 -0.01024 -2.16298 D14 -0.07682 0.00003 0.00000 -0.01987 -0.01990 -0.09672 D15 -0.02154 0.00006 0.00000 -0.00434 -0.00435 -0.02589 D16 3.13507 0.00006 0.00000 -0.00166 -0.00167 3.13340 D17 -2.99120 -0.00015 0.00000 0.01164 0.01166 -2.97955 D18 0.16540 -0.00015 0.00000 0.01432 0.01434 0.17974 D19 -0.81569 0.00009 0.00000 0.02814 0.02799 -0.78771 D20 -2.88978 -0.00021 0.00000 0.03569 0.03557 -2.85421 D21 0.56939 -0.00098 0.00000 0.08988 0.08955 0.65894 D22 2.15012 0.00029 0.00000 0.01275 0.01273 2.16285 D23 0.07603 -0.00001 0.00000 0.02029 0.02031 0.09635 D24 -2.74798 -0.00078 0.00000 0.07449 0.07429 -2.67369 D25 0.02223 -0.00007 0.00000 0.00440 0.00440 0.02664 D26 -3.12381 -0.00002 0.00000 0.00375 0.00375 -3.12007 D27 -3.13505 -0.00007 0.00000 0.00164 0.00164 -3.13341 D28 0.00209 -0.00002 0.00000 0.00098 0.00098 0.00307 D29 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D30 3.13722 0.00004 0.00000 -0.00058 -0.00058 3.13663 D31 -3.13743 -0.00004 0.00000 0.00071 0.00071 -3.13672 D32 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D33 -0.02211 0.00007 0.00000 -0.00453 -0.00453 -0.02664 D34 3.13510 0.00007 0.00000 -0.00166 -0.00166 3.13343 D35 3.12392 0.00002 0.00000 -0.00386 -0.00386 3.12006 D36 -0.00205 0.00002 0.00000 -0.00100 -0.00100 -0.00305 D37 -0.89442 0.00053 0.00000 0.01789 0.01793 -0.87648 D38 -2.67997 0.00055 0.00000 -0.00370 -0.00396 -2.68393 D39 1.00468 0.00028 0.00000 0.01947 0.01945 1.02413 D40 -1.36294 0.00057 0.00000 0.01853 0.01869 -1.34425 D41 -3.07817 0.00009 0.00000 0.01873 0.01892 -3.05925 D42 1.41946 0.00011 0.00000 -0.00286 -0.00298 1.41649 D43 -1.17908 -0.00016 0.00000 0.02032 0.02043 -1.15865 D44 2.73649 0.00013 0.00000 0.01938 0.01967 2.75617 D45 0.89430 -0.00053 0.00000 -0.01777 -0.01785 0.87645 D46 1.36210 -0.00056 0.00000 -0.01772 -0.01795 1.34416 D47 2.67811 -0.00052 0.00000 0.00614 0.00635 2.68446 D48 -1.00453 -0.00030 0.00000 -0.01982 -0.01983 -1.02436 D49 3.07816 -0.00009 0.00000 -0.01868 -0.01885 3.05931 D50 -2.73722 -0.00012 0.00000 -0.01863 -0.01895 -2.75617 D51 -1.42121 -0.00008 0.00000 0.00523 0.00535 -1.41586 D52 1.17933 0.00013 0.00000 -0.02074 -0.02083 1.15850 Item Value Threshold Converged? Maximum Force 0.003840 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.109135 0.001800 NO RMS Displacement 0.022904 0.001200 NO Predicted change in Energy= 4.754595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330105 0.089446 0.006823 2 6 0 -0.328754 1.548418 0.001984 3 6 0 -1.471127 2.235512 0.589975 4 6 0 -2.521591 1.548616 1.100700 5 6 0 -2.522915 0.100741 1.105609 6 6 0 -1.473748 -0.591537 0.599522 7 6 0 0.812861 -0.593748 -0.335126 8 6 0 0.815686 2.227078 -0.344280 9 1 0 -1.452235 3.325223 0.586072 10 1 0 -3.386557 2.058814 1.523335 11 1 0 -3.388799 -0.404989 1.531724 12 1 0 -1.456868 -1.681280 0.602988 13 1 0 1.498938 -0.281168 -1.116755 14 16 0 2.139841 0.820260 1.005105 15 1 0 0.932050 -1.643729 -0.092882 16 8 0 3.456439 0.817763 0.456726 17 8 0 1.755933 0.825406 2.376955 18 1 0 0.936717 3.278503 -0.109198 19 1 0 1.500853 1.908109 -1.124163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458981 0.000000 3 C 2.499520 1.457000 0.000000 4 C 2.851027 2.452695 1.355042 0.000000 5 C 2.452728 2.850982 2.435032 1.447884 0.000000 6 C 1.457034 2.499494 2.827067 2.435038 1.355037 7 C 1.374793 2.450674 3.751950 4.215435 3.699383 8 C 2.450629 1.374853 2.470308 3.699419 4.215417 9 H 3.473465 2.181835 1.089881 2.136515 3.437085 10 H 3.939558 3.453284 2.138049 1.089536 2.180464 11 H 3.453318 3.939515 3.396558 2.180460 1.089538 12 H 2.181852 3.473442 3.916840 3.437090 2.136512 13 H 2.178343 2.817697 4.250635 4.942658 4.610862 14 S 2.762478 2.762322 3.900559 4.718960 4.719014 15 H 2.146363 3.433428 4.614117 4.852148 4.051708 16 O 3.882109 3.881794 5.129198 6.056871 6.057048 17 O 3.242024 3.241782 3.949129 4.522065 4.522167 18 H 3.433421 2.146386 2.715583 4.051698 4.852110 19 H 2.817636 2.178312 3.446466 4.610781 4.942587 6 7 8 9 10 6 C 0.000000 7 C 2.470253 0.000000 8 C 3.751914 2.820843 0.000000 9 H 3.916842 4.619264 2.686064 0.000000 10 H 3.396562 5.303308 4.601646 2.494765 0.000000 11 H 2.138042 4.601599 5.303289 4.308018 2.463819 12 H 1.089880 2.685973 4.619208 5.006534 4.308021 13 H 3.446562 1.085979 2.711983 4.961360 6.026081 14 S 3.900729 2.357226 2.356557 4.399254 5.687148 15 H 2.715583 1.084135 3.880708 5.553042 5.913658 16 O 5.129645 3.099661 3.098605 5.513543 7.035940 17 O 3.949409 3.202931 3.202167 4.443950 5.356787 18 H 4.614090 3.880813 1.084161 2.488509 4.779488 19 H 4.250596 2.712047 1.086007 3.695110 5.560461 11 12 13 14 15 11 H 0.000000 12 H 2.494761 0.000000 13 H 5.560553 3.695215 0.000000 14 S 5.687216 4.399513 2.475114 0.000000 15 H 4.779494 2.488488 1.796177 2.955601 0.000000 16 O 7.036194 5.514272 2.741405 1.426238 3.568411 17 O 5.356917 4.444381 3.673767 1.424565 3.588246 18 H 5.913614 5.553009 3.741994 2.955018 4.922261 19 H 6.026015 4.961338 2.189291 2.474975 3.742009 16 17 18 19 16 O 0.000000 17 O 2.564968 0.000000 18 H 3.567142 3.587445 0.000000 19 H 2.740872 3.673573 1.796213 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 0.656320 0.729731 -0.644908 2 6 0 0.656120 -0.729250 -0.645234 3 6 0 1.801574 -1.413620 -0.060066 4 6 0 2.853682 -0.724319 0.443989 5 6 0 2.853864 0.723565 0.444420 6 6 0 1.801965 1.413446 -0.059264 7 6 0 -0.488660 1.410961 -0.984024 8 6 0 -0.489260 -1.409881 -0.984451 9 1 0 1.783540 -2.503352 -0.060522 10 1 0 3.720874 -1.232524 0.864457 11 1 0 3.721175 1.231294 0.865225 12 1 0 1.784225 2.503181 -0.059091 13 1 0 -1.177855 1.095424 -1.761710 14 16 0 -1.808703 0.000057 0.366292 15 1 0 -0.607645 2.461592 -0.744511 16 8 0 -3.127659 -0.000182 -0.176397 17 8 0 -1.418869 -0.000543 1.736480 18 1 0 -0.608430 -2.460669 -0.745602 19 1 0 -1.178044 -1.093867 -1.762347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132430 0.7017690 0.6547680 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 337.8391095977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\Chele TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001701 -0.000144 -0.000250 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.397323330799E-02 A.U. after 17 cycles NFock= 16 Conv=0.75D-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 -0.001577893 0.001206811 0.000665785 2 6 -0.001533849 -0.001197195 0.000666617 3 6 0.000527728 -0.000018878 -0.000449751 4 6 -0.000286969 -0.000610032 0.000120618 5 6 -0.000288873 0.000610085 0.000117676 6 6 0.000534276 0.000017536 -0.000457711 7 6 0.002288977 -0.000133956 0.000608007 8 6 0.002238412 0.000141469 0.000575566 9 1 0.000006942 -0.000010910 0.000009069 10 1 0.000014759 -0.000008368 0.000009629 11 1 0.000015637 0.000008720 0.000009423 12 1 0.000006342 0.000010757 0.000009186 13 1 -0.000200305 -0.000075730 -0.000319478 14 16 -0.001347674 0.000009009 -0.000992721 15 1 -0.000064147 -0.000053376 -0.000052474 16 8 -0.000185204 -0.000007085 0.000017269 17 8 0.000099192 -0.000004454 -0.000185076 18 1 -0.000054166 0.000038642 -0.000043981 19 1 -0.000193186 0.000076958 -0.000307654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288977 RMS 0.000658377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471910 RMS 0.000272799 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 --- -0.03270 0.00515 0.00589 0.00696 0.00820 Eigenvalues --- 0.00864 0.01055 0.01370 0.01594 0.01606 Eigenvalues --- 0.01726 0.01964 0.02037 0.02225 0.02302 Eigenvalues --- 0.02550 0.02864 0.03012 0.03181 0.03501 Eigenvalues --- 0.03581 0.04309 0.06511 0.07889 0.10176 Eigenvalues --- 0.10354 0.10914 0.11041 0.11052 0.11444 Eigenvalues --- 0.14748 0.14844 0.15951 0.22830 0.23461 Eigenvalues --- 0.25892 0.26179 0.26976 0.27097 0.27497 Eigenvalues --- 0.27974 0.30213 0.36586 0.38627 0.42288 Eigenvalues --- 0.49947 0.52555 0.57389 0.61392 0.64412 Eigenvalues --- 0.70778 Eigenvectors required to have negative eigenvalues: R14 R16 D9 D21 D12 1 -0.52320 -0.52065 -0.30057 0.30015 -0.24736 D24 R19 R22 A29 R5 1 0.24687 -0.11513 -0.11410 0.10699 0.08451 RFO step: Lambda0=1.002546390D-04 Lambda=-3.00547007D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00501289 RMS(Int)= 0.00002782 Iteration 2 RMS(Cart)= 0.00002885 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75707 -0.00073 0.00000 0.00202 0.00201 2.75908 R2 2.75340 -0.00040 0.00000 0.00068 0.00068 2.75407 R3 2.59798 0.00147 0.00000 -0.00131 -0.00131 2.59667 R4 2.75333 -0.00039 0.00000 0.00073 0.00073 2.75406 R5 2.59810 0.00145 0.00000 -0.00140 -0.00140 2.59669 R6 2.56066 0.00031 0.00000 -0.00033 -0.00033 2.56033 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05961 R8 2.73610 -0.00052 0.00000 0.00027 0.00027 2.73637 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56065 0.00031 0.00000 -0.00033 -0.00033 2.56032 R11 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05961 R13 2.05220 0.00004 0.00000 -0.00022 -0.00021 2.05199 R14 4.45451 -0.00088 0.00000 0.02491 0.02491 4.47942 R15 2.04872 0.00003 0.00000 -0.00028 -0.00028 2.04843 R16 4.45325 -0.00087 0.00000 0.02584 0.02584 4.47909 R17 2.04877 0.00002 0.00000 -0.00033 -0.00033 2.04844 R18 2.05226 0.00004 0.00000 -0.00026 -0.00025 2.05200 R19 4.67729 -0.00004 0.00000 0.00992 0.00992 4.68721 R20 2.69520 -0.00018 0.00000 -0.00118 -0.00118 2.69402 R21 2.69204 -0.00020 0.00000 -0.00145 -0.00145 2.69059 R22 4.67702 -0.00005 0.00000 0.01007 0.01007 4.68710 A1 2.05946 0.00010 0.00000 -0.00048 -0.00047 2.05899 A2 2.08903 -0.00008 0.00000 0.00263 0.00260 2.09163 A3 2.11937 -0.00002 0.00000 -0.00107 -0.00106 2.11832 A4 2.05954 0.00009 0.00000 -0.00054 -0.00054 2.05900 A5 2.08889 -0.00007 0.00000 0.00275 0.00272 2.09161 A6 2.11942 -0.00002 0.00000 -0.00111 -0.00110 2.11832 A7 2.11867 0.00001 0.00000 0.00047 0.00047 2.11914 A8 2.04482 -0.00001 0.00000 -0.00038 -0.00038 2.04445 A9 2.11955 0.00000 0.00000 -0.00008 -0.00008 2.11947 A10 2.10471 -0.00010 0.00000 0.00007 0.00007 2.10477 A11 2.12265 0.00005 0.00000 0.00011 0.00011 2.12276 A12 2.05582 0.00005 0.00000 -0.00018 -0.00018 2.05564 A13 2.10472 -0.00010 0.00000 0.00005 0.00005 2.10477 A14 2.05581 0.00005 0.00000 -0.00017 -0.00017 2.05564 A15 2.12265 0.00006 0.00000 0.00011 0.00011 2.12276 A16 2.11868 0.00001 0.00000 0.00046 0.00046 2.11914 A17 2.04480 -0.00001 0.00000 -0.00036 -0.00036 2.04444 A18 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A19 2.16665 -0.00022 0.00000 0.00038 0.00035 2.16699 A20 1.59930 -0.00021 0.00000 -0.00599 -0.00598 1.59332 A21 2.11427 -0.00003 0.00000 0.00113 0.00114 2.11541 A22 1.94995 0.00013 0.00000 0.00113 0.00112 1.95107 A23 1.97364 0.00017 0.00000 0.00523 0.00522 1.97886 A24 1.59963 -0.00021 0.00000 -0.00625 -0.00624 1.59339 A25 2.11418 -0.00002 0.00000 0.00122 0.00122 2.11540 A26 2.16645 -0.00022 0.00000 0.00054 0.00051 2.16696 A27 1.97367 0.00016 0.00000 0.00511 0.00511 1.97878 A28 1.94993 0.00013 0.00000 0.00115 0.00113 1.95107 A29 1.28307 0.00040 0.00000 -0.00492 -0.00494 1.27813 A30 1.87550 -0.00015 0.00000 -0.00780 -0.00782 1.86768 A31 1.98011 0.00001 0.00000 0.00319 0.00320 1.98331 A32 1.19090 0.00019 0.00000 -0.00520 -0.00519 1.18571 A33 1.19101 0.00018 0.00000 -0.00528 -0.00527 1.18573 A34 1.87506 -0.00014 0.00000 -0.00724 -0.00726 1.86780 A35 1.97995 0.00001 0.00000 0.00338 0.00338 1.98333 A36 1.47931 -0.00010 0.00000 -0.00732 -0.00733 1.47197 A37 2.43009 0.00005 0.00000 0.00178 0.00177 2.43186 A38 0.91626 0.00003 0.00000 -0.00463 -0.00459 0.91167 A39 2.23832 0.00003 0.00000 0.00711 0.00711 2.24544 A40 1.47898 -0.00010 0.00000 -0.00692 -0.00693 1.47205 A41 2.42999 0.00005 0.00000 0.00192 0.00191 2.43191 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 2.95694 -0.00001 0.00000 0.00654 0.00655 2.96349 D3 -2.95727 0.00002 0.00000 -0.00623 -0.00624 -2.96350 D4 -0.00021 0.00000 0.00000 0.00020 0.00020 -0.00002 D5 0.02605 0.00000 0.00000 -0.00078 -0.00078 0.02527 D6 -3.13326 0.00002 0.00000 -0.00015 -0.00014 -3.13340 D7 2.97982 -0.00002 0.00000 0.00609 0.00609 2.98591 D8 -0.17949 -0.00001 0.00000 0.00673 0.00672 -0.17277 D9 -0.65819 -0.00038 0.00000 0.01850 0.01850 -0.63969 D10 0.78768 -0.00005 0.00000 0.00665 0.00666 0.79434 D11 2.85393 0.00001 0.00000 0.00925 0.00925 2.86319 D12 2.67434 -0.00037 0.00000 0.01185 0.01185 2.68619 D13 -2.16298 -0.00004 0.00000 0.00000 0.00001 -2.16297 D14 -0.09672 0.00001 0.00000 0.00260 0.00260 -0.09412 D15 -0.02589 -0.00001 0.00000 0.00062 0.00062 -0.02527 D16 3.13340 -0.00002 0.00000 0.00001 0.00001 3.13340 D17 -2.97955 0.00001 0.00000 -0.00635 -0.00635 -2.98589 D18 0.17974 0.00001 0.00000 -0.00696 -0.00696 0.17278 D19 -0.78771 0.00005 0.00000 -0.00668 -0.00669 -0.79440 D20 -2.85421 0.00001 0.00000 -0.00898 -0.00899 -2.86320 D21 0.65894 0.00037 0.00000 -0.01913 -0.01914 0.63980 D22 2.16285 0.00004 0.00000 0.00005 0.00005 2.16290 D23 0.09635 0.00000 0.00000 -0.00225 -0.00225 0.09410 D24 -2.67369 0.00036 0.00000 -0.01240 -0.01240 -2.68610 D25 0.02664 0.00000 0.00000 -0.00071 -0.00071 0.02593 D26 -3.12007 -0.00001 0.00000 -0.00069 -0.00069 -3.12076 D27 -3.13341 0.00001 0.00000 -0.00007 -0.00007 -3.13348 D28 0.00307 0.00000 0.00000 -0.00006 -0.00006 0.00302 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 3.13663 -0.00001 0.00000 0.00005 0.00005 3.13669 D31 -3.13672 0.00001 0.00000 0.00003 0.00003 -3.13669 D32 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D33 -0.02664 0.00000 0.00000 0.00071 0.00071 -0.02593 D34 3.13343 -0.00001 0.00000 0.00005 0.00005 3.13348 D35 3.12006 0.00001 0.00000 0.00070 0.00070 3.12076 D36 -0.00305 0.00000 0.00000 0.00004 0.00004 -0.00301 D37 -0.87648 -0.00018 0.00000 -0.00391 -0.00390 -0.88038 D38 -2.68393 -0.00016 0.00000 0.00332 0.00329 -2.68064 D39 1.02413 -0.00002 0.00000 -0.00246 -0.00246 1.02166 D40 -1.34425 -0.00012 0.00000 -0.00306 -0.00306 -1.34730 D41 -3.05925 -0.00009 0.00000 -0.00370 -0.00368 -3.06294 D42 1.41649 -0.00007 0.00000 0.00352 0.00350 1.41999 D43 -1.15865 0.00007 0.00000 -0.00226 -0.00225 -1.16090 D44 2.75617 -0.00003 0.00000 -0.00286 -0.00284 2.75332 D45 0.87645 0.00018 0.00000 0.00394 0.00393 0.88038 D46 1.34416 0.00012 0.00000 0.00313 0.00313 1.34728 D47 2.68446 0.00015 0.00000 -0.00401 -0.00399 2.68048 D48 -1.02436 0.00003 0.00000 0.00273 0.00273 -1.02163 D49 3.05931 0.00009 0.00000 0.00365 0.00364 3.06295 D50 -2.75617 0.00003 0.00000 0.00285 0.00283 -2.75333 D51 -1.41586 0.00006 0.00000 -0.00430 -0.00428 -1.42014 D52 1.15850 -0.00006 0.00000 0.00244 0.00244 1.16094 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.024080 0.001800 NO RMS Displacement 0.005014 0.001200 NO Predicted change in Energy= 3.524115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328350 0.088977 0.007987 2 6 0 -0.327045 1.549011 0.003065 3 6 0 -1.470430 2.235587 0.590651 4 6 0 -2.520676 1.548675 1.101332 5 6 0 -2.521974 0.100657 1.106217 6 6 0 -1.472966 -0.591568 0.600188 7 6 0 0.810408 -0.596971 -0.339651 8 6 0 0.812964 2.230545 -0.349172 9 1 0 -1.451733 3.325317 0.586777 10 1 0 -3.385714 2.058679 1.524048 11 1 0 -3.387923 -0.404932 1.532358 12 1 0 -1.456225 -1.681330 0.603662 13 1 0 1.501671 -0.278300 -1.114062 14 16 0 2.142243 0.820312 1.015475 15 1 0 0.925899 -1.649002 -0.105310 16 8 0 3.454564 0.817141 0.458535 17 8 0 1.757971 0.825286 2.386429 18 1 0 0.930345 3.283927 -0.121941 19 1 0 1.503592 1.905430 -1.121476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460043 0.000000 3 C 2.500357 1.457387 0.000000 4 C 2.851739 2.453204 1.354866 0.000000 5 C 2.453209 2.851734 2.435053 1.448027 0.000000 6 C 1.457391 2.500354 2.827173 2.435053 1.354865 7 C 1.374098 2.452853 3.753808 4.216201 3.698917 8 C 2.452850 1.374110 2.469247 3.698928 4.216206 9 H 3.474318 2.181950 1.089896 2.136320 3.437101 10 H 3.940260 3.453782 2.137952 1.089534 2.180477 11 H 3.453786 3.940254 3.396459 2.180477 1.089534 12 H 2.181953 3.474315 3.916965 3.437101 2.136319 13 H 2.177811 2.816245 4.249596 4.942174 4.611178 14 S 2.766534 2.766470 3.903189 4.720244 4.720281 15 H 2.146287 3.436408 4.617011 4.853865 4.051781 16 O 3.878615 3.878614 5.126891 6.054075 6.054077 17 O 3.248365 3.248306 3.954282 4.525659 4.525700 18 H 3.436409 2.146297 2.714871 4.051796 4.853874 19 H 2.816238 2.177810 3.447490 4.611169 4.942165 6 7 8 9 10 6 C 0.000000 7 C 2.469235 0.000000 8 C 3.753809 2.827533 0.000000 9 H 3.916965 4.621676 2.683911 0.000000 10 H 3.396459 5.304083 4.600803 2.494620 0.000000 11 H 2.137951 4.600791 5.304087 4.307866 2.463626 12 H 1.089896 2.683897 4.621675 5.006678 4.307866 13 H 3.447500 1.085868 2.711766 4.959990 6.025581 14 S 3.903281 2.370409 2.370233 4.401760 5.687751 15 H 2.714857 1.083985 3.888844 5.556615 5.915379 16 O 5.126897 3.102962 3.102927 5.511728 7.033217 17 O 3.954376 3.217484 3.217345 4.448719 5.359334 18 H 4.617016 3.888850 1.083987 2.485617 4.779004 19 H 4.249590 2.711782 1.085873 3.697046 5.561258 11 12 13 14 15 11 H 0.000000 12 H 2.494619 0.000000 13 H 5.561268 3.697056 0.000000 14 S 5.687805 4.401906 2.480364 0.000000 15 H 4.778988 2.485599 1.796641 2.972064 0.000000 16 O 7.033220 5.511739 2.736209 1.425615 3.576861 17 O 5.359393 4.448870 3.679270 1.423800 3.608769 18 H 5.915389 5.556618 3.741682 2.971837 4.932960 19 H 6.025572 4.959986 2.183743 2.480305 3.741699 16 17 18 19 16 O 0.000000 17 O 2.568125 0.000000 18 H 3.576824 3.608574 0.000000 19 H 2.736257 3.679241 1.796646 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 0.656029 0.730091 -0.645261 2 6 0 0.655999 -0.729952 -0.645370 3 6 0 1.801599 -1.413589 -0.058669 4 6 0 2.852636 -0.724079 0.446858 5 6 0 2.852669 0.723948 0.446969 6 6 0 1.801665 1.413584 -0.058453 7 6 0 -0.484284 1.413894 -0.992026 8 6 0 -0.484370 -1.413639 -0.992227 9 1 0 1.783853 -2.503341 -0.058902 10 1 0 3.719280 -1.231931 0.868873 11 1 0 3.719337 1.231695 0.869062 12 1 0 1.783972 2.503337 -0.058522 13 1 0 -1.177389 1.092068 -1.763481 14 16 0 -1.811143 -0.000077 0.371415 15 1 0 -0.600060 2.466590 -0.760836 16 8 0 -3.124990 0.000111 -0.181924 17 8 0 -1.423105 -0.000196 1.741317 18 1 0 -0.600197 -2.466369 -0.761205 19 1 0 -1.177402 -1.091675 -1.763696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034950 0.7009803 0.6546204 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 337.6844997869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\Chele TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000400 -0.000029 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) = 0.400047875456E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.000252986 -0.000210546 -0.000105416 2 6 0.000257381 0.000212002 -0.000108969 3 6 -0.000094913 0.000009684 0.000080575 4 6 0.000048058 0.000106419 -0.000018419 5 6 0.000047743 -0.000106368 -0.000017677 6 6 -0.000095121 -0.000009023 0.000080069 7 6 -0.000418015 -0.000014320 -0.000145359 8 6 -0.000423384 0.000015109 -0.000147322 9 1 -0.000000901 0.000001757 -0.000001774 10 1 -0.000002917 0.000001145 -0.000001577 11 1 -0.000002934 -0.000001169 -0.000001484 12 1 -0.000000840 -0.000001762 -0.000001662 13 1 0.000048330 0.000019766 0.000068316 14 16 0.000293193 -0.000006993 0.000198028 15 1 0.000016012 0.000010099 0.000011163 16 8 0.000039401 0.000002162 0.000003062 17 8 -0.000027497 0.000001586 0.000028772 18 1 0.000015365 -0.000010355 0.000011542 19 1 0.000048053 -0.000019191 0.000068133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423384 RMS 0.000121602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231372 RMS 0.000049457 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 --- -0.04084 0.00515 0.00589 0.00699 0.00827 Eigenvalues --- 0.00864 0.01055 0.01370 0.01582 0.01605 Eigenvalues --- 0.01734 0.01964 0.02121 0.02225 0.02303 Eigenvalues --- 0.02551 0.02864 0.03020 0.03197 0.03502 Eigenvalues --- 0.03597 0.04347 0.06514 0.07895 0.10213 Eigenvalues --- 0.10354 0.10914 0.11041 0.11053 0.11447 Eigenvalues --- 0.14748 0.14845 0.15954 0.22833 0.23463 Eigenvalues --- 0.25893 0.26179 0.26977 0.27098 0.27497 Eigenvalues --- 0.27974 0.30213 0.36577 0.38627 0.42288 Eigenvalues --- 0.49947 0.52553 0.57391 0.61372 0.64412 Eigenvalues --- 0.70777 Eigenvectors required to have negative eigenvalues: R16 R14 D21 D9 D24 1 -0.52567 -0.52537 0.29789 -0.29726 0.24583 D12 R19 R22 A29 R5 1 -0.24533 -0.11098 -0.11087 0.11006 0.09154 RFO step: Lambda0=3.445568272D-06 Lambda=-1.03062684D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087029 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75908 0.00014 0.00000 -0.00037 -0.00037 2.75871 R2 2.75407 0.00008 0.00000 -0.00016 -0.00016 2.75391 R3 2.59667 -0.00023 0.00000 0.00034 0.00034 2.59701 R4 2.75406 0.00008 0.00000 -0.00015 -0.00015 2.75391 R5 2.59669 -0.00023 0.00000 0.00033 0.00033 2.59702 R6 2.56033 -0.00005 0.00000 0.00008 0.00008 2.56041 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73637 0.00009 0.00000 -0.00008 -0.00008 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56032 -0.00005 0.00000 0.00009 0.00009 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05199 0.00000 0.00000 0.00004 0.00004 2.05203 R14 4.47942 0.00019 0.00000 -0.00439 -0.00439 4.47503 R15 2.04843 -0.00001 0.00000 0.00004 0.00004 2.04847 R16 4.47909 0.00019 0.00000 -0.00412 -0.00412 4.47497 R17 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R18 2.05200 0.00000 0.00000 0.00003 0.00003 2.05204 R19 4.68721 0.00000 0.00000 -0.00189 -0.00189 4.68532 R20 2.69402 0.00004 0.00000 0.00018 0.00018 2.69420 R21 2.69059 0.00004 0.00000 0.00024 0.00024 2.69084 R22 4.68710 0.00000 0.00000 -0.00179 -0.00179 4.68531 A1 2.05899 -0.00002 0.00000 0.00010 0.00010 2.05909 A2 2.09163 0.00001 0.00000 -0.00046 -0.00046 2.09117 A3 2.11832 0.00001 0.00000 0.00019 0.00019 2.11851 A4 2.05900 -0.00002 0.00000 0.00010 0.00010 2.05909 A5 2.09161 0.00001 0.00000 -0.00045 -0.00045 2.09116 A6 2.11832 0.00001 0.00000 0.00018 0.00018 2.11851 A7 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A8 2.04445 0.00000 0.00000 0.00008 0.00008 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 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A15 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A16 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A17 2.04444 0.00000 0.00000 0.00008 0.00008 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16699 0.00005 0.00000 -0.00009 -0.00009 2.16690 A20 1.59332 0.00005 0.00000 0.00104 0.00104 1.59436 A21 2.11541 0.00000 0.00000 -0.00019 -0.00019 2.11522 A22 1.95107 -0.00002 0.00000 -0.00015 -0.00015 1.95092 A23 1.97886 -0.00003 0.00000 -0.00092 -0.00092 1.97793 A24 1.59339 0.00005 0.00000 0.00099 0.00099 1.59438 A25 2.11540 0.00000 0.00000 -0.00019 -0.00019 2.11521 A26 2.16696 0.00005 0.00000 -0.00007 -0.00007 2.16689 A27 1.97878 -0.00003 0.00000 -0.00085 -0.00085 1.97793 A28 1.95107 -0.00002 0.00000 -0.00014 -0.00015 1.95092 A29 1.27813 -0.00007 0.00000 0.00084 0.00084 1.27897 A30 1.86768 0.00003 0.00000 0.00169 0.00169 1.86937 A31 1.98331 -0.00001 0.00000 -0.00090 -0.00090 1.98241 A32 1.18571 -0.00003 0.00000 0.00087 0.00088 1.18659 A33 1.18573 -0.00003 0.00000 0.00086 0.00086 1.18659 A34 1.86780 0.00003 0.00000 0.00157 0.00157 1.86936 A35 1.98333 -0.00001 0.00000 -0.00091 -0.00091 1.98242 A36 1.47197 0.00002 0.00000 0.00165 0.00165 1.47363 A37 2.43186 -0.00001 0.00000 -0.00062 -0.00062 2.43124 A38 0.91167 0.00000 0.00000 0.00074 0.00074 0.91241 A39 2.24544 0.00000 0.00000 -0.00120 -0.00120 2.24424 A40 1.47205 0.00002 0.00000 0.00157 0.00157 1.47362 A41 2.43191 -0.00002 0.00000 -0.00065 -0.00065 2.43125 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96349 0.00000 0.00000 -0.00100 -0.00100 2.96249 D3 -2.96350 0.00000 0.00000 0.00101 0.00101 -2.96249 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.02527 0.00000 0.00000 0.00007 0.00007 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D7 2.98591 0.00000 0.00000 -0.00103 -0.00103 2.98488 D8 -0.17277 0.00000 0.00000 -0.00109 -0.00109 -0.17386 D9 -0.63969 0.00008 0.00000 -0.00308 -0.00308 -0.64277 D10 0.79434 0.00001 0.00000 -0.00109 -0.00109 0.79325 D11 2.86319 0.00000 0.00000 -0.00155 -0.00155 2.86163 D12 2.68619 0.00008 0.00000 -0.00202 -0.00202 2.68416 D13 -2.16297 0.00000 0.00000 -0.00003 -0.00003 -2.16300 D14 -0.09412 0.00000 0.00000 -0.00049 -0.00049 -0.09462 D15 -0.02527 0.00000 0.00000 -0.00007 -0.00007 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D17 -2.98589 0.00000 0.00000 0.00101 0.00101 -2.98488 D18 0.17278 0.00000 0.00000 0.00108 0.00108 0.17387 D19 -0.79440 0.00000 0.00000 0.00114 0.00114 -0.79326 D20 -2.86320 0.00000 0.00000 0.00155 0.00155 -2.86165 D21 0.63980 -0.00008 0.00000 0.00300 0.00300 0.64280 D22 2.16290 0.00000 0.00000 0.00009 0.00009 2.16298 D23 0.09410 0.00000 0.00000 0.00051 0.00051 0.09460 D24 -2.68610 -0.00008 0.00000 0.00196 0.00196 -2.68414 D25 0.02593 0.00000 0.00000 0.00007 0.00007 0.02600 D26 -3.12076 0.00000 0.00000 0.00008 0.00008 -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 0.00001 0.00001 3.13669 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02593 0.00000 0.00000 -0.00007 -0.00007 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D36 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D37 -0.88038 0.00004 0.00000 0.00063 0.00063 -0.87975 D38 -2.68064 0.00003 0.00000 -0.00085 -0.00085 -2.68149 D39 1.02166 0.00000 0.00000 0.00008 0.00008 1.02174 D40 -1.34730 0.00002 0.00000 0.00049 0.00049 -1.34681 D41 -3.06294 0.00002 0.00000 0.00059 0.00059 -3.06235 D42 1.41999 0.00001 0.00000 -0.00089 -0.00090 1.41909 D43 -1.16090 -0.00002 0.00000 0.00003 0.00003 -1.16087 D44 2.75332 0.00001 0.00000 0.00045 0.00045 2.75377 D45 0.88038 -0.00003 0.00000 -0.00063 -0.00063 0.87975 D46 1.34728 -0.00002 0.00000 -0.00048 -0.00048 1.34681 D47 2.68048 -0.00002 0.00000 0.00102 0.00102 2.68150 D48 -1.02163 0.00000 0.00000 -0.00009 -0.00009 -1.02173 D49 3.06295 -0.00002 0.00000 -0.00059 -0.00059 3.06235 D50 -2.75333 -0.00001 0.00000 -0.00044 -0.00044 -2.75377 D51 -1.42014 -0.00001 0.00000 0.00105 0.00106 -1.41908 D52 1.16094 0.00002 0.00000 -0.00006 -0.00006 1.16088 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003889 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy= 1.207614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328662 0.089080 0.007828 2 6 0 -0.327360 1.548920 0.002896 3 6 0 -1.470559 2.235587 0.590543 4 6 0 -2.520820 1.548659 1.101291 5 6 0 -2.522113 0.100683 1.106185 6 6 0 -1.473084 -0.591556 0.600096 7 6 0 0.810862 -0.596407 -0.338920 8 6 0 0.813391 2.230011 -0.348466 9 1 0 -1.451846 3.325311 0.586649 10 1 0 -3.385829 2.058697 1.524027 11 1 0 -3.388028 -0.404942 1.532353 12 1 0 -1.456317 -1.681313 0.603567 13 1 0 1.501199 -0.278689 -1.114579 14 16 0 2.141907 0.820223 1.013597 15 1 0 0.927018 -1.648088 -0.103252 16 8 0 3.455177 0.817187 0.458648 17 8 0 1.757123 0.825194 2.384542 18 1 0 0.931423 3.283054 -0.119918 19 1 0 1.503138 1.905827 -1.121974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453109 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500194 2.827159 2.435050 1.354910 7 C 1.374279 2.452513 3.753528 4.216115 3.699052 8 C 2.452512 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181925 1.089892 2.136365 3.437094 10 H 3.940117 3.453686 2.137975 1.089534 2.180463 11 H 3.453687 3.940115 3.396481 2.180463 1.089534 12 H 2.181926 3.474155 3.916947 3.437094 2.136365 13 H 2.177944 2.816475 4.249749 4.942258 4.611155 14 S 2.765836 2.765826 3.902838 4.720099 4.720105 15 H 2.146352 3.435927 4.616564 4.853628 4.051845 16 O 3.879538 3.879527 5.127585 6.054798 6.054806 17 O 3.246711 3.246703 3.952919 4.524481 4.524486 18 H 3.435928 2.146354 2.715044 4.051847 4.853630 19 H 2.816472 2.177943 3.447366 4.611151 4.942255 6 7 8 9 10 6 C 0.000000 7 C 2.469450 0.000000 8 C 3.753529 2.826435 0.000000 9 H 3.916947 4.621298 2.684292 0.000000 10 H 3.396481 5.303996 4.600981 2.494649 0.000000 11 H 2.137975 4.600978 5.303997 4.307893 2.463654 12 H 1.089892 2.684288 4.621298 5.006654 4.307893 13 H 3.447369 1.085889 2.711748 4.960187 6.025666 14 S 3.902853 2.368084 2.368052 4.401456 5.687726 15 H 2.715042 1.084004 3.887504 5.556047 5.915146 16 O 5.127603 3.102702 3.102666 5.512345 7.033899 17 O 3.952931 3.214593 3.214572 4.447525 5.358355 18 H 4.616565 3.887508 1.084005 2.486161 4.779149 19 H 4.249746 2.711752 1.085891 3.696790 5.561176 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561180 3.696792 0.000000 14 S 5.687734 4.401479 2.479363 0.000000 15 H 4.779147 2.486159 1.796585 2.969152 0.000000 16 O 7.033910 5.512374 2.737520 1.425712 3.575597 17 O 5.358362 4.447544 3.678029 1.423929 3.604902 18 H 5.915147 5.556048 3.741658 2.969118 4.931172 19 H 6.025662 4.960185 2.184530 2.479360 3.741660 16 17 18 19 16 O 0.000000 17 O 2.567590 0.000000 18 H 3.575552 3.604881 0.000000 19 H 2.737510 3.678033 1.796587 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 0.656051 0.729934 -0.645253 2 6 0 0.656042 -0.729915 -0.645266 3 6 0 1.801638 -1.413583 -0.058791 4 6 0 2.852830 -0.724008 0.446444 5 6 0 2.852839 0.723977 0.446458 6 6 0 1.801657 1.413576 -0.058764 7 6 0 -0.485136 1.413240 -0.990839 8 6 0 -0.485161 -1.413195 -0.990861 9 1 0 1.783890 -2.503330 -0.058959 10 1 0 3.719576 -1.231853 0.868261 11 1 0 3.719592 1.231802 0.868286 12 1 0 1.783924 2.503323 -0.058912 13 1 0 -1.177541 1.092298 -1.763320 14 16 0 -1.810794 -0.000004 0.370483 15 1 0 -0.601518 2.465605 -0.758361 16 8 0 -3.125746 -0.000001 -0.180475 17 8 0 -1.421840 -0.000015 1.740260 18 1 0 -0.601553 -2.465567 -0.758410 19 1 0 -1.177545 -1.092232 -1.763354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052593 0.7011171 0.6546347 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 337.7112621128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\Chele TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000090 -0.000004 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) = 0.400173602162E-02 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 0.000008035 -0.000007450 -0.000003702 2 6 0.000010206 0.000008092 -0.000004334 3 6 -0.000003530 0.000000673 0.000003407 4 6 0.000001697 0.000003970 -0.000000582 5 6 0.000001549 -0.000003968 -0.000000531 6 6 -0.000003368 -0.000000593 0.000003168 7 6 -0.000013262 -0.000000758 -0.000006377 8 6 -0.000015834 0.000000639 -0.000007306 9 1 -0.000000061 0.000000080 -0.000000135 10 1 -0.000000135 0.000000052 -0.000000069 11 1 -0.000000112 -0.000000045 -0.000000060 12 1 -0.000000068 -0.000000084 -0.000000100 13 1 0.000001372 0.000000502 0.000002305 14 16 0.000009007 -0.000000355 0.000008398 15 1 0.000000677 0.000000305 0.000000533 16 8 0.000001469 -0.000000033 -0.000000152 17 8 -0.000000142 0.000000156 0.000001740 18 1 0.000000933 -0.000000822 0.000000848 19 1 0.000001567 -0.000000361 0.000002949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015834 RMS 0.000004406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008744 RMS 0.000001794 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 --- -0.03889 0.00515 0.00589 0.00695 0.00829 Eigenvalues --- 0.00863 0.01055 0.01370 0.01504 0.01604 Eigenvalues --- 0.01735 0.01964 0.02143 0.02225 0.02304 Eigenvalues --- 0.02551 0.02864 0.03023 0.03206 0.03502 Eigenvalues --- 0.03594 0.04324 0.06511 0.07894 0.10230 Eigenvalues --- 0.10354 0.10914 0.11041 0.11054 0.11446 Eigenvalues --- 0.14748 0.14845 0.15953 0.22833 0.23465 Eigenvalues --- 0.25893 0.26179 0.26979 0.27098 0.27497 Eigenvalues --- 0.27974 0.30217 0.36619 0.38627 0.42288 Eigenvalues --- 0.49947 0.52555 0.57390 0.61404 0.64412 Eigenvalues --- 0.70778 Eigenvectors required to have negative eigenvalues: R16 R14 D21 D9 D24 1 -0.52783 -0.52499 0.29674 -0.29517 0.24187 D12 R22 R19 A29 R5 1 -0.24070 -0.11757 -0.11658 0.10940 0.08946 RFO step: Lambda0=4.776834064D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003303 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 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 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 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47497 0.00001 0.00000 -0.00014 -0.00014 4.47483 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68527 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 4.68531 0.00000 0.00000 -0.00005 -0.00005 4.68527 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 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 2.11905 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 2.11905 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 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16690 A20 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A24 1.59438 0.00000 0.00000 0.00003 0.00003 1.59441 A25 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97793 0.00000 0.00000 -0.00004 -0.00004 1.97788 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A31 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A32 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A35 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A36 1.47363 0.00000 0.00000 0.00003 0.00003 1.47365 A37 2.43124 0.00000 0.00000 0.00002 0.00002 2.43126 A38 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A39 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A40 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A41 2.43125 0.00000 0.00000 0.00000 0.00000 2.43126 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96249 0.00000 0.00000 -0.00005 -0.00005 2.96244 D3 -2.96249 0.00000 0.00000 0.00005 0.00005 -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 2.98488 0.00000 0.00000 -0.00005 -0.00005 2.98483 D8 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D9 -0.64277 0.00000 0.00000 -0.00013 -0.00013 -0.64290 D10 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D11 2.86163 0.00000 0.00000 -0.00007 -0.00007 2.86157 D12 2.68416 0.00000 0.00000 -0.00008 -0.00008 2.68408 D13 -2.16300 0.00000 0.00000 0.00002 0.00002 -2.16298 D14 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -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 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D18 0.17387 0.00000 0.00000 0.00006 0.00006 0.17392 D19 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D20 -2.86165 0.00000 0.00000 0.00008 0.00008 -2.86157 D21 0.64280 0.00000 0.00000 0.00011 0.00011 0.64291 D22 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16297 D23 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D24 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 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 -0.00001 -0.00001 -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 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D38 -2.68149 0.00000 0.00000 -0.00003 -0.00003 -2.68151 D39 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 1.41909 0.00000 0.00000 -0.00002 -0.00002 1.41907 D43 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D48 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41908 D52 1.16088 0.00000 0.00000 -0.00004 -0.00004 1.16084 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.741601D-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(7,14) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,15) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 2.3681 -DE/DX = 0.0 ! ! R17 R(8,18) 1.084 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,14) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(14,17) 1.4239 -DE/DX = 0.0 ! ! R22 R(14,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -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) 121.4124 -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) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1543 -DE/DX = 0.0 ! ! A20 A(1,7,14) 91.3503 -DE/DX = 0.0 ! ! A21 A(1,7,15) 121.1929 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7795 -DE/DX = 0.0 ! ! A23 A(14,7,15) 113.3272 -DE/DX = 0.0 ! ! A24 A(2,8,14) 91.3511 -DE/DX = 0.0 ! ! A25 A(2,8,18) 121.1928 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,18) 113.3269 -DE/DX = 0.0 ! ! A28 A(18,8,19) 111.7796 -DE/DX = 0.0 ! ! A29 A(7,14,8) 73.2794 -DE/DX = 0.0 ! ! A30 A(7,14,16) 107.1071 -DE/DX = 0.0 ! ! A31 A(7,14,17) 113.5839 -DE/DX = 0.0 ! ! A32 A(7,14,19) 67.9865 -DE/DX = 0.0 ! ! A33 A(8,14,13) 67.9868 -DE/DX = 0.0 ! ! A34 A(8,14,16) 107.1067 -DE/DX = 0.0 ! ! A35 A(8,14,17) 113.5844 -DE/DX = 0.0 ! ! A36 A(13,14,16) 84.4326 -DE/DX = 0.0 ! ! A37 A(13,14,17) 139.2998 -DE/DX = 0.0 ! ! A38 A(13,14,19) 52.277 -DE/DX = 0.0 ! ! A39 A(16,14,17) 128.5855 -DE/DX = 0.0 ! ! A40 A(16,14,19) 84.4323 -DE/DX = 0.0 ! ! A41 A(17,14,19) 139.3005 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7383 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0212 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9616 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -36.828 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 45.4501 -DE/DX = 0.0 ! ! D11 D(2,1,7,15) 163.9596 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 153.7913 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) -123.9306 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -5.4211 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.021 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9618 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -45.4506 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) -163.9602 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8297 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 123.9299 -DE/DX = 0.0 ! ! D23 D(3,2,8,18) 5.4203 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7898 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -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) 179.7193 -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) -1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,14,8) -50.4057 -DE/DX = 0.0 ! ! D38 D(1,7,14,16) -153.6379 -DE/DX = 0.0 ! ! D39 D(1,7,14,17) 58.5413 -DE/DX = 0.0 ! ! D40 D(1,7,14,19) -77.1665 -DE/DX = 0.0 ! ! D41 D(15,7,14,8) -175.4596 -DE/DX = 0.0 ! ! D42 D(15,7,14,16) 81.3081 -DE/DX = 0.0 ! ! D43 D(15,7,14,17) -66.5127 -DE/DX = 0.0 ! ! D44 D(15,7,14,19) 157.7795 -DE/DX = 0.0 ! ! D45 D(2,8,14,7) 50.4057 -DE/DX = 0.0 ! ! D46 D(2,8,14,13) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,14,16) 153.6385 -DE/DX = 0.0 ! ! D48 D(2,8,14,17) -58.5407 -DE/DX = 0.0 ! ! D49 D(18,8,14,7) 175.4598 -DE/DX = 0.0 ! ! D50 D(18,8,14,13) -157.7796 -DE/DX = 0.0 ! ! D51 D(18,8,14,16) -81.3074 -DE/DX = 0.0 ! ! D52 D(18,8,14,17) 66.5134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328662 0.089080 0.007828 2 6 0 -0.327360 1.548920 0.002896 3 6 0 -1.470559 2.235587 0.590543 4 6 0 -2.520820 1.548659 1.101291 5 6 0 -2.522113 0.100683 1.106185 6 6 0 -1.473084 -0.591556 0.600096 7 6 0 0.810862 -0.596407 -0.338920 8 6 0 0.813391 2.230011 -0.348466 9 1 0 -1.451846 3.325311 0.586649 10 1 0 -3.385829 2.058697 1.524027 11 1 0 -3.388028 -0.404942 1.532353 12 1 0 -1.456317 -1.681313 0.603567 13 1 0 1.501199 -0.278689 -1.114579 14 16 0 2.141907 0.820223 1.013597 15 1 0 0.927018 -1.648088 -0.103252 16 8 0 3.455177 0.817187 0.458648 17 8 0 1.757123 0.825194 2.384542 18 1 0 0.931423 3.283054 -0.119918 19 1 0 1.503138 1.905827 -1.121974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453109 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500194 2.827159 2.435050 1.354910 7 C 1.374279 2.452513 3.753528 4.216115 3.699052 8 C 2.452512 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181925 1.089892 2.136365 3.437094 10 H 3.940117 3.453686 2.137975 1.089534 2.180463 11 H 3.453687 3.940115 3.396481 2.180463 1.089534 12 H 2.181926 3.474155 3.916947 3.437094 2.136365 13 H 2.177944 2.816475 4.249749 4.942258 4.611155 14 S 2.765836 2.765826 3.902838 4.720099 4.720105 15 H 2.146352 3.435927 4.616564 4.853628 4.051845 16 O 3.879538 3.879527 5.127585 6.054798 6.054806 17 O 3.246711 3.246703 3.952919 4.524481 4.524486 18 H 3.435928 2.146354 2.715044 4.051847 4.853630 19 H 2.816472 2.177943 3.447366 4.611151 4.942255 6 7 8 9 10 6 C 0.000000 7 C 2.469450 0.000000 8 C 3.753529 2.826435 0.000000 9 H 3.916947 4.621298 2.684292 0.000000 10 H 3.396481 5.303996 4.600981 2.494649 0.000000 11 H 2.137975 4.600978 5.303997 4.307893 2.463654 12 H 1.089892 2.684288 4.621298 5.006654 4.307893 13 H 3.447369 1.085889 2.711748 4.960187 6.025666 14 S 3.902853 2.368084 2.368052 4.401456 5.687726 15 H 2.715042 1.084004 3.887504 5.556047 5.915146 16 O 5.127603 3.102702 3.102666 5.512345 7.033899 17 O 3.952931 3.214593 3.214572 4.447525 5.358355 18 H 4.616565 3.887508 1.084005 2.486161 4.779149 19 H 4.249746 2.711752 1.085891 3.696790 5.561176 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561180 3.696792 0.000000 14 S 5.687734 4.401479 2.479363 0.000000 15 H 4.779147 2.486159 1.796585 2.969152 0.000000 16 O 7.033910 5.512374 2.737520 1.425712 3.575597 17 O 5.358362 4.447544 3.678029 1.423929 3.604902 18 H 5.915147 5.556048 3.741658 2.969118 4.931172 19 H 6.025662 4.960185 2.184530 2.479360 3.741660 16 17 18 19 16 O 0.000000 17 O 2.567590 0.000000 18 H 3.575552 3.604881 0.000000 19 H 2.737510 3.678033 1.796587 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 0.656051 0.729934 -0.645253 2 6 0 0.656042 -0.729915 -0.645266 3 6 0 1.801638 -1.413583 -0.058791 4 6 0 2.852830 -0.724008 0.446444 5 6 0 2.852839 0.723977 0.446458 6 6 0 1.801657 1.413576 -0.058764 7 6 0 -0.485136 1.413240 -0.990839 8 6 0 -0.485161 -1.413195 -0.990861 9 1 0 1.783890 -2.503330 -0.058959 10 1 0 3.719576 -1.231853 0.868261 11 1 0 3.719592 1.231802 0.868286 12 1 0 1.783924 2.503323 -0.058912 13 1 0 -1.177541 1.092298 -1.763320 14 16 0 -1.810794 -0.000004 0.370483 15 1 0 -0.601518 2.465605 -0.758361 16 8 0 -3.125746 -0.000001 -0.180475 17 8 0 -1.421840 -0.000015 1.740260 18 1 0 -0.601553 -2.465567 -0.758410 19 1 0 -1.177545 -1.092232 -1.763354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052593 0.7011171 0.6546347 ********************************************************************** 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 -- -0.91015 -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 0.30213 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 0.06066 0.41303 -0.05960 -0.25027 -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 0.06066 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02946 -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 0.01897 9 3 C 1S 0.01806 0.32674 -0.04902 0.17464 0.38234 10 1PX -0.00965 -0.01727 -0.00023 0.15220 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 13 4 C 1S 0.00847 0.29618 -0.04783 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 -0.01980 -0.03667 17 5 C 1S 0.00847 0.29618 -0.04783 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 0.32674 -0.04902 0.17464 -0.38234 22 1PX -0.00965 -0.01727 -0.00023 0.15220 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 0.06748 0.19936 -0.05041 -0.31641 -0.30272 26 1PX -0.00850 0.08852 0.00021 -0.05477 -0.09979 27 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 28 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30272 30 1PX -0.00850 0.08853 0.00021 -0.05477 0.09979 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00667 -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 0.04584 -0.17473 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 S 1S 0.63389 -0.02777 -0.00743 -0.02250 0.00000 39 1PX -0.15142 0.12077 0.30234 -0.09624 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 -0.04853 41 1PZ 0.14320 0.00140 0.36665 0.07498 0.00000 42 1D 0 0.04154 0.00558 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H 1S 0.82430 38 14 S 1S 1.80182 39 1PX 0.81611 40 1PY 0.75529 41 1PZ 0.80753 42 1D 0 0.10735 43 1D+1 0.20230 44 1D-1 0.05505 45 1D+2 0.06771 46 1D-2 0.04650 47 15 H 1S 0.83412 48 16 O 1S 1.87419 49 1PX 1.51519 50 1PY 1.64439 51 1PZ 1.63909 52 17 O 1S 1.87481 53 1PX 1.66809 54 1PY 1.63615 55 1PZ 1.46484 56 18 H 1S 0.83412 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948786 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948789 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 4.125511 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 4.172172 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 0.824296 Mulliken charges: 1 1 C 0.051214 2 C 0.051211 3 C -0.172171 4 C -0.125511 5 C -0.125511 6 C -0.172172 7 C -0.412619 8 C -0.412619 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 S 1.340320 15 H 0.165884 16 O -0.672854 17 O -0.643888 18 H 0.165884 19 H 0.175704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051214 2 C 0.051211 3 C -0.016685 4 C 0.024716 5 C 0.024716 6 C -0.016686 7 C -0.071032 8 C -0.071032 14 S 1.340320 16 O -0.672854 17 O -0.643888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7680 N-N= 3.377112621128D+02 E-N=-6.035214674111D+02 KE=-3.434124190036D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091792 -0.871276 4 O -1.031673 -1.024893 5 O -0.997331 -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 -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554953 -0.472069 15 O -0.552544 -0.403008 16 O -0.541594 -0.426813 17 O -0.537174 -0.519991 18 O -0.532716 -0.426750 19 O -0.521923 -0.533826 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435138 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381824 27 O -0.398904 -0.404882 28 O -0.329451 -0.289436 29 O -0.329426 -0.354821 30 V -0.054838 -0.293518 31 V -0.015583 -0.176819 32 V 0.016252 -0.263520 33 V 0.027783 -0.230594 34 V 0.046737 -0.097468 35 V 0.082052 -0.238586 36 V 0.102046 -0.037327 37 V 0.130767 -0.214236 38 V 0.134064 -0.206935 39 V 0.148556 -0.229274 40 V 0.159655 -0.195997 41 V 0.169938 -0.217923 42 V 0.175801 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235348 45 V 0.197517 -0.222738 46 V 0.201914 -0.240599 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230406 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220598 -0.224945 53 V 0.289543 -0.077367 54 V 0.292951 -0.123734 55 V 0.301234 -0.085612 56 V 0.302125 -0.106762 57 V 0.337431 -0.036239 Total kinetic energy from orbitals=-3.434124190036D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|HA3915|23-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,-0.3286620515 ,0.0890804408,0.0078282314|C,-0.3273597427,1.5489204477,0.0028963099|C ,-1.4705593641,2.2355865503,0.5905429862|C,-2.5208204802,1.548658827,1 .1012914382|C,-2.5221129993,0.100682775,1.1061845635|C,-1.4730838837,- 0.5915556038,0.6000963662|C,0.8108622537,-0.5964072947,-0.3389201979|C ,0.8133914677,2.2300105657,-0.3484662753|H,-1.4518461945,3.3253105294, 0.5866490327|H,-3.3858287174,2.0586974736,1.5240270808|H,-3.3880280305 ,-0.4049417869,1.5323527177|H,-1.4563170595,-1.681312668,0.6035665062| H,1.5011985196,-0.2786888018,-1.1145785655|S,2.1419070474,0.8202228043 ,1.0135965248|H,0.9270183618,-1.6480880535,-0.1032522753|O,3.455176692 4,0.8171866152,0.4586481733|O,1.7571227571,0.8251944989,2.3845418176|H ,0.9314234817,3.2830537102,-0.1199175396|H,1.503137692,1.9058274105,-1 .1219738948||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=7.18 5e-009|RMSF=4.406e-006|Dipole=-1.2701246,-0.0014556,-0.764456|PG=C01 [ X(C8H8O2S1)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:47:29 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: "H:\TSLAB\exercise\3\Chele TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3286620515,0.0890804408,0.0078282314 C,0,-0.3273597427,1.5489204477,0.0028963099 C,0,-1.4705593641,2.2355865503,0.5905429862 C,0,-2.5208204802,1.548658827,1.1012914382 C,0,-2.5221129993,0.100682775,1.1061845635 C,0,-1.4730838837,-0.5915556038,0.6000963662 C,0,0.8108622537,-0.5964072947,-0.3389201979 C,0,0.8133914677,2.2300105657,-0.3484662753 H,0,-1.4518461945,3.3253105294,0.5866490327 H,0,-3.3858287174,2.0586974736,1.5240270808 H,0,-3.3880280305,-0.4049417869,1.5323527177 H,0,-1.4563170595,-1.681312668,0.6035665062 H,0,1.5011985196,-0.2786888018,-1.1145785655 S,0,2.1419070474,0.8202228043,1.0135965248 H,0,0.9270183618,-1.6480880535,-0.1032522753 O,0,3.4551766924,0.8171866152,0.4586481733 O,0,1.7571227571,0.8251944989,2.3845418176 H,0,0.9314234817,3.2830537102,-0.1199175396 H,0,1.503137692,1.9058274105,-1.1219738948 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(7,14) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 2.3681 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(13,14) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(14,19) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8151 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3814 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 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) 121.4124 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) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1425 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1543 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 91.3503 calculate D2E/DX2 analytically ! ! A21 A(1,7,15) 121.1929 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 111.7795 calculate D2E/DX2 analytically ! ! A23 A(14,7,15) 113.3272 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 91.3511 calculate D2E/DX2 analytically ! ! A25 A(2,8,18) 121.1928 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.1538 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 113.3269 calculate D2E/DX2 analytically ! ! A28 A(18,8,19) 111.7796 calculate D2E/DX2 analytically ! ! A29 A(7,14,8) 73.2794 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 107.1071 calculate D2E/DX2 analytically ! ! A31 A(7,14,17) 113.5839 calculate D2E/DX2 analytically ! ! A32 A(7,14,19) 67.9865 calculate D2E/DX2 analytically ! ! A33 A(8,14,13) 67.9868 calculate D2E/DX2 analytically ! ! A34 A(8,14,16) 107.1067 calculate D2E/DX2 analytically ! ! A35 A(8,14,17) 113.5844 calculate D2E/DX2 analytically ! ! A36 A(13,14,16) 84.4326 calculate D2E/DX2 analytically ! ! A37 A(13,14,17) 139.2998 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 52.277 calculate D2E/DX2 analytically ! ! A39 A(16,14,17) 128.5855 calculate D2E/DX2 analytically ! ! A40 A(16,14,19) 84.4323 calculate D2E/DX2 analytically ! ! A41 A(17,14,19) 139.3005 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.738 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7383 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0212 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9616 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -36.828 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 45.4501 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,15) 163.9596 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 153.7913 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,14) -123.9306 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -5.4211 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.021 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9618 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -45.4506 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) -163.9602 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8297 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 123.9299 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,18) 5.4203 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.7898 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8019 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5352 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) 179.7193 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) -1.4897 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,14,8) -50.4057 calculate D2E/DX2 analytically ! ! D38 D(1,7,14,16) -153.6379 calculate D2E/DX2 analytically ! ! D39 D(1,7,14,17) 58.5413 calculate D2E/DX2 analytically ! ! D40 D(1,7,14,19) -77.1665 calculate D2E/DX2 analytically ! ! D41 D(15,7,14,8) -175.4596 calculate D2E/DX2 analytically ! ! D42 D(15,7,14,16) 81.3081 calculate D2E/DX2 analytically ! ! D43 D(15,7,14,17) -66.5127 calculate D2E/DX2 analytically ! ! D44 D(15,7,14,19) 157.7795 calculate D2E/DX2 analytically ! ! D45 D(2,8,14,7) 50.4057 calculate D2E/DX2 analytically ! ! D46 D(2,8,14,13) 77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,14,16) 153.6385 calculate D2E/DX2 analytically ! ! D48 D(2,8,14,17) -58.5407 calculate D2E/DX2 analytically ! ! D49 D(18,8,14,7) 175.4598 calculate D2E/DX2 analytically ! ! D50 D(18,8,14,13) -157.7796 calculate D2E/DX2 analytically ! ! D51 D(18,8,14,16) -81.3074 calculate D2E/DX2 analytically ! ! D52 D(18,8,14,17) 66.5134 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 -0.328662 0.089080 0.007828 2 6 0 -0.327360 1.548920 0.002896 3 6 0 -1.470559 2.235587 0.590543 4 6 0 -2.520820 1.548659 1.101291 5 6 0 -2.522113 0.100683 1.106185 6 6 0 -1.473084 -0.591556 0.600096 7 6 0 0.810862 -0.596407 -0.338920 8 6 0 0.813391 2.230011 -0.348466 9 1 0 -1.451846 3.325311 0.586649 10 1 0 -3.385829 2.058697 1.524027 11 1 0 -3.388028 -0.404942 1.532353 12 1 0 -1.456317 -1.681313 0.603567 13 1 0 1.501199 -0.278689 -1.114579 14 16 0 2.141907 0.820223 1.013597 15 1 0 0.927018 -1.648088 -0.103252 16 8 0 3.455177 0.817187 0.458648 17 8 0 1.757123 0.825194 2.384542 18 1 0 0.931423 3.283054 -0.119918 19 1 0 1.503138 1.905827 -1.121974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453109 1.354910 0.000000 5 C 2.453110 2.851592 2.435049 1.447985 0.000000 6 C 1.457309 2.500194 2.827159 2.435050 1.354910 7 C 1.374279 2.452513 3.753528 4.216115 3.699052 8 C 2.452512 1.374283 2.469454 3.699055 4.216116 9 H 3.474156 2.181925 1.089892 2.136365 3.437094 10 H 3.940117 3.453686 2.137975 1.089534 2.180463 11 H 3.453687 3.940115 3.396481 2.180463 1.089534 12 H 2.181926 3.474155 3.916947 3.437094 2.136365 13 H 2.177944 2.816475 4.249749 4.942258 4.611155 14 S 2.765836 2.765826 3.902838 4.720099 4.720105 15 H 2.146352 3.435927 4.616564 4.853628 4.051845 16 O 3.879538 3.879527 5.127585 6.054798 6.054806 17 O 3.246711 3.246703 3.952919 4.524481 4.524486 18 H 3.435928 2.146354 2.715044 4.051847 4.853630 19 H 2.816472 2.177943 3.447366 4.611151 4.942255 6 7 8 9 10 6 C 0.000000 7 C 2.469450 0.000000 8 C 3.753529 2.826435 0.000000 9 H 3.916947 4.621298 2.684292 0.000000 10 H 3.396481 5.303996 4.600981 2.494649 0.000000 11 H 2.137975 4.600978 5.303997 4.307893 2.463654 12 H 1.089892 2.684288 4.621298 5.006654 4.307893 13 H 3.447369 1.085889 2.711748 4.960187 6.025666 14 S 3.902853 2.368084 2.368052 4.401456 5.687726 15 H 2.715042 1.084004 3.887504 5.556047 5.915146 16 O 5.127603 3.102702 3.102666 5.512345 7.033899 17 O 3.952931 3.214593 3.214572 4.447525 5.358355 18 H 4.616565 3.887508 1.084005 2.486161 4.779149 19 H 4.249746 2.711752 1.085891 3.696790 5.561176 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561180 3.696792 0.000000 14 S 5.687734 4.401479 2.479363 0.000000 15 H 4.779147 2.486159 1.796585 2.969152 0.000000 16 O 7.033910 5.512374 2.737520 1.425712 3.575597 17 O 5.358362 4.447544 3.678029 1.423929 3.604902 18 H 5.915147 5.556048 3.741658 2.969118 4.931172 19 H 6.025662 4.960185 2.184530 2.479360 3.741660 16 17 18 19 16 O 0.000000 17 O 2.567590 0.000000 18 H 3.575552 3.604881 0.000000 19 H 2.737510 3.678033 1.796587 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 0.656051 0.729934 -0.645253 2 6 0 0.656042 -0.729915 -0.645266 3 6 0 1.801638 -1.413583 -0.058791 4 6 0 2.852830 -0.724008 0.446444 5 6 0 2.852839 0.723977 0.446458 6 6 0 1.801657 1.413576 -0.058764 7 6 0 -0.485136 1.413240 -0.990839 8 6 0 -0.485161 -1.413195 -0.990861 9 1 0 1.783890 -2.503330 -0.058959 10 1 0 3.719576 -1.231853 0.868261 11 1 0 3.719592 1.231802 0.868286 12 1 0 1.783924 2.503323 -0.058912 13 1 0 -1.177541 1.092298 -1.763320 14 16 0 -1.810794 -0.000004 0.370483 15 1 0 -0.601518 2.465605 -0.758361 16 8 0 -3.125746 -0.000001 -0.180475 17 8 0 -1.421840 -0.000015 1.740260 18 1 0 -0.601553 -2.465567 -0.758410 19 1 0 -1.177545 -1.092232 -1.763354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052593 0.7011171 0.6546347 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239756665104 1.379375927705 -1.219351274273 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 1.239740241740 -1.379338724005 -1.219375632770 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 3.404601734638 -2.671285494765 -0.111099047258 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 5.391067347495 -1.368177154541 0.843657430282 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 5.391085145142 1.368117744126 0.843684014505 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 3.404638190445 2.671271547229 -0.111047793941 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 -0.916774003656 2.670635992569 -1.872414465489 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 -0.916820515579 -2.670552302489 -1.872456500249 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 3.371062721014 -4.730609008575 -0.111416672683 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 7.028979639105 -2.327864359231 1.640776046470 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 7.029010251274 2.327767572387 1.640821834426 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 3.371127579292 4.730595469182 -0.111327292932 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 -2.225230482641 2.064143666395 -3.332191179469 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 S14 Shell 14 SPD 6 bf 38 - 46 -3.421904060967 -0.000007504548 0.700110519257 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 H15 Shell 15 S 6 bf 47 - 47 -1.136704146400 4.659318641792 -1.433094634517 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 O16 Shell 16 SP 6 bf 48 - 51 -5.906803881248 -0.000002797998 -0.341048610939 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.686888776188 -0.000028750426 3.288614557810 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 -1.136771178387 -4.659245747862 -1.433188031311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.225236980277 -2.064018988897 -3.332256337903 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 337.7112621128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\TSLAB\exercise\3\Chele TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173602287E-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=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+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=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-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= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-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 -- -0.91015 -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 0.30213 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 0.06066 0.41303 -0.05960 -0.25027 -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 0.06066 0.41303 -0.05960 -0.25026 0.30073 6 1PX -0.02543 0.02946 -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 0.01897 9 3 C 1S 0.01806 0.32674 -0.04902 0.17464 0.38234 10 1PX -0.00965 -0.01727 -0.00023 0.15220 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 13 4 C 1S 0.00847 0.29618 -0.04783 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 -0.01980 -0.03667 17 5 C 1S 0.00847 0.29618 -0.04783 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 0.32674 -0.04902 0.17464 -0.38234 22 1PX -0.00965 -0.01727 -0.00023 0.15220 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 0.06748 0.19936 -0.05041 -0.31641 -0.30272 26 1PX -0.00850 0.08852 0.00021 -0.05477 -0.09979 27 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 28 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30272 30 1PX -0.00850 0.08853 0.00021 -0.05477 0.09979 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00667 -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 0.04584 -0.17473 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 S 1S 0.63389 -0.02777 -0.00743 -0.02250 0.00000 39 1PX -0.15142 0.12077 0.30234 -0.09624 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 -0.04853 41 1PZ 0.14320 0.00140 0.36665 0.07498 0.00000 42 1D 0 0.04154 0.00558 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H 1S 0.82430 38 14 S 1S 1.80182 39 1PX 0.81611 40 1PY 0.75529 41 1PZ 0.80753 42 1D 0 0.10735 43 1D+1 0.20230 44 1D-1 0.05505 45 1D+2 0.06771 46 1D-2 0.04650 47 15 H 1S 0.83412 48 16 O 1S 1.87419 49 1PX 1.51519 50 1PY 1.64439 51 1PZ 1.63909 52 17 O 1S 1.87481 53 1PX 1.66809 54 1PY 1.63615 55 1PZ 1.46484 56 18 H 1S 0.83412 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948786 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948789 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 4.125511 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 4.172172 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 S 0.000000 4.659680 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672854 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643888 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 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824296 Mulliken charges: 1 1 C 0.051214 2 C 0.051211 3 C -0.172171 4 C -0.125511 5 C -0.125511 6 C -0.172172 7 C -0.412619 8 C -0.412619 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 S 1.340320 15 H 0.165884 16 O -0.672854 17 O -0.643888 18 H 0.165884 19 H 0.175704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051214 2 C 0.051211 3 C -0.016685 4 C 0.024716 5 C 0.024716 6 C -0.016686 7 C -0.071032 8 C -0.071032 14 S 1.340320 16 O -0.672854 17 O -0.643888 APT charges: 1 1 C -0.081947 2 C -0.081959 3 C -0.166476 4 C -0.161556 5 C -0.161541 6 C -0.166478 7 C -0.264736 8 C -0.264735 9 H 0.179004 10 H 0.190463 11 H 0.190462 12 H 0.179005 13 H 0.123274 14 S 1.671483 15 H 0.220286 16 O -0.955778 17 O -0.792339 18 H 0.220286 19 H 0.123274 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081947 2 C -0.081959 3 C 0.012528 4 C 0.028907 5 C 0.028922 6 C 0.012527 7 C 0.078823 8 C 0.078826 14 S 1.671483 16 O -0.955778 17 O -0.792339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7680 N-N= 3.377112621128D+02 E-N=-6.035214674017D+02 KE=-3.434124190095D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091792 -0.871276 4 O -1.031673 -1.024893 5 O -0.997331 -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 -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554953 -0.472069 15 O -0.552544 -0.403008 16 O -0.541594 -0.426813 17 O -0.537174 -0.519991 18 O -0.532716 -0.426750 19 O -0.521923 -0.533826 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435138 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381824 27 O -0.398904 -0.404882 28 O -0.329451 -0.289436 29 O -0.329426 -0.354821 30 V -0.054838 -0.293518 31 V -0.015583 -0.176819 32 V 0.016252 -0.263520 33 V 0.027783 -0.230594 34 V 0.046737 -0.097468 35 V 0.082052 -0.238586 36 V 0.102046 -0.037327 37 V 0.130767 -0.214236 38 V 0.134064 -0.206935 39 V 0.148556 -0.229274 40 V 0.159655 -0.195997 41 V 0.169938 -0.217923 42 V 0.175801 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235348 45 V 0.197517 -0.222738 46 V 0.201914 -0.240599 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230406 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220598 -0.224945 53 V 0.289543 -0.077367 54 V 0.292951 -0.123734 55 V 0.301234 -0.085612 56 V 0.302125 -0.106762 57 V 0.337431 -0.036239 Total kinetic energy from orbitals=-3.434124190095D+01 Exact polarizability: 160.776 0.001 107.373 19.762 0.000 61.760 Approx polarizability: 131.062 0.000 83.331 27.285 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 --- -486.5010 -1.7836 -1.5569 -0.0578 -0.0181 0.7828 Low frequencies --- 1.5925 73.6271 77.7300 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2123356 77.6827443 29.4634998 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 -- -486.5010 73.6271 77.7300 Red. masses -- 5.9706 7.6310 6.2035 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1936 3.4687 1.5966 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 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 19 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 4 5 6 A A A Frequencies -- 97.9541 149.9125 165.3569 Red. masses -- 6.5300 10.1539 4.0967 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4863 4.9897 16.5082 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 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 15 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 7 8 9 A A A Frequencies -- 227.6140 241.4132 287.6583 Red. masses -- 5.2896 13.2128 3.8464 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2497 83.7889 24.9391 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 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 15 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.1997 410.2190 442.5025 Red. masses -- 3.6329 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4863 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 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.01 0.00 -0.01 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 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.2628 486.3326 558.3635 Red. masses -- 2.9829 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0974 0.3608 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 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 16 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2461 729.4084 741.3000 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3458 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 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 15 1 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 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 -0.16 -0.06 0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0145 820.6269 859.5231 Red. masses -- 1.2593 5.6166 2.7383 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9768 2.3848 6.3431 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 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 18 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 19 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3095 944.5348 955.8834 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6564 7.1859 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 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 -0.14 -0.08 0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 25 26 27 A A A Frequencies -- 956.6697 976.2060 985.6467 Red. masses -- 1.6688 2.9054 1.6946 Frc consts -- 0.8999 1.6313 0.9700 IR Inten -- 21.3193 194.9250 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 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 15 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 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 0.03 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1465 1049.1253 1103.5175 Red. masses -- 1.7307 1.1966 1.8017 Frc consts -- 1.0716 0.7760 1.2927 IR Inten -- 38.3299 2.1929 3.3076 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 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.25 -0.15 0.35 0.29 0.11 -0.31 0.04 -0.01 0.03 16 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 0.08 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 -0.30 0.19 0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0158 1193.3618 1223.2042 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6460 IR Inten -- 11.2422 1.5618 220.8428 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 15 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8151 1304.7078 1314.1257 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4110 56.0157 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 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 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 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7703 1381.9479 1449.3288 Red. masses -- 2.0053 1.9510 6.6482 Frc consts -- 2.1685 2.1952 8.2279 IR Inten -- 0.1101 1.9032 28.9147 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 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 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.4440 1640.6292 1652.0267 Red. masses -- 7.0161 9.5787 9.8629 Frc consts -- 9.7077 15.1907 15.8594 IR Inten -- 73.3287 3.5653 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 0.09 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 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 16 8 0.01 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 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 19 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2859 2698.7275 2702.1286 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4877 17.2368 90.0360 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 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 0.00 -0.02 -0.39 0.15 -0.42 0.38 -0.14 0.41 46 47 48 A A A Frequencies -- 2744.0353 2748.4191 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4877 53.1451 58.9159 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 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 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0130 2761.6555 2770.5861 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1178 249.4047 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 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 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 ------------------- - 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 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 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 -- 900.003912574.093652756.86761 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): 2.00526 0.70112 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55383 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.84 140.93 215.69 237.91 (Kelvin) 327.49 347.34 413.88 526.88 590.21 636.66 646.39 699.72 803.36 1019.01 1049.45 1066.56 1169.74 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.46 1587.71 1676.20 1716.98 1759.92 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.84 2360.50 2376.90 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= 0.095059 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 0.188719D-43 -43.724183 -100.678653 Total V=0 0.613933D+17 16.788121 38.656077 Vib (Bot) 0.243677D-57 -57.613186 -132.659264 Vib (Bot) 1 0.279977D+01 0.447122 1.029537 Vib (Bot) 2 0.265039D+01 0.423310 0.974708 Vib (Bot) 3 0.209596D+01 0.321383 0.740012 Vib (Bot) 4 0.135262D+01 0.131175 0.302041 Vib (Bot) 5 0.122056D+01 0.086558 0.199307 Vib (Bot) 6 0.866217D+00 -0.062373 -0.143620 Vib (Bot) 7 0.811697D+00 -0.090606 -0.208629 Vib (Bot) 8 0.665639D+00 -0.176761 -0.407007 Vib (Bot) 9 0.498443D+00 -0.302384 -0.696266 Vib (Bot) 10 0.431217D+00 -0.365305 -0.841145 Vib (Bot) 11 0.389888D+00 -0.409060 -0.941896 Vib (Bot) 12 0.381937D+00 -0.418009 -0.962501 Vib (Bot) 13 0.342021D+00 -0.465948 -1.072884 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277271 Vib (V=0) 0.792716D+03 2.899118 6.675466 Vib (V=0) 1 0.334407D+01 0.524275 1.207187 Vib (V=0) 2 0.319714D+01 0.504762 1.162258 Vib (V=0) 3 0.265477D+01 0.424028 0.976360 Vib (V=0) 4 0.194207D+01 0.288265 0.663755 Vib (V=0) 5 0.181900D+01 0.259833 0.598287 Vib (V=0) 6 0.150017D+01 0.176139 0.405576 Vib (V=0) 7 0.145334D+01 0.162366 0.373862 Vib (V=0) 8 0.133251D+01 0.124671 0.287066 Vib (V=0) 9 0.120601D+01 0.081350 0.187315 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054630 0.125791 Vib (V=0) 12 0.112919D+01 0.052766 0.121497 Vib (V=0) 13 0.110579D+01 0.043672 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904667D+06 5.956489 13.715322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008036 -0.000007448 -0.000003701 2 6 0.000010207 0.000008092 -0.000004333 3 6 -0.000003531 0.000000673 0.000003407 4 6 0.000001699 0.000003971 -0.000000582 5 6 0.000001549 -0.000003970 -0.000000530 6 6 -0.000003369 -0.000000593 0.000003169 7 6 -0.000013263 -0.000000759 -0.000006378 8 6 -0.000015834 0.000000639 -0.000007307 9 1 -0.000000061 0.000000079 -0.000000135 10 1 -0.000000135 0.000000052 -0.000000069 11 1 -0.000000112 -0.000000045 -0.000000061 12 1 -0.000000068 -0.000000085 -0.000000101 13 1 0.000001372 0.000000503 0.000002304 14 16 0.000009007 -0.000000359 0.000008399 15 1 0.000000678 0.000000304 0.000000534 16 8 0.000001470 -0.000000031 -0.000000152 17 8 -0.000000143 0.000000158 0.000001739 18 1 0.000000933 -0.000000823 0.000000847 19 1 0.000001566 -0.000000360 0.000002950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015834 RMS 0.000004406 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008744 RMS 0.000001794 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 --- -0.04099 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 0.35680 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59526 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R16 R14 D21 D9 D24 1 -0.52912 -0.52911 0.29146 -0.29145 0.24289 D12 R19 R22 A29 R5 1 -0.24289 -0.11452 -0.11452 0.10809 0.09879 Angle between quadratic step and forces= 117.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003244 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 0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59701 -0.00001 0.00000 0.00002 0.00002 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 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47497 0.00001 0.00000 -0.00013 -0.00013 4.47484 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68526 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 4.68531 0.00000 0.00000 -0.00005 -0.00005 4.68526 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 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 2.11905 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 2.11905 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 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A20 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A24 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A25 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A26 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97793 0.00000 0.00000 -0.00004 -0.00004 1.97789 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A29 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A30 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A33 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A34 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A35 1.98242 0.00000 0.00000 -0.00001 -0.00001 1.98242 A36 1.47363 0.00000 0.00000 0.00003 0.00003 1.47366 A37 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A38 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A39 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A40 1.47362 0.00000 0.00000 0.00004 0.00004 1.47366 A41 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96249 0.00000 0.00000 -0.00004 -0.00004 2.96244 D3 -2.96249 0.00000 0.00000 0.00005 0.00005 -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 2.98488 0.00000 0.00000 -0.00005 -0.00005 2.98483 D8 -0.17386 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D9 -0.64277 0.00000 0.00000 -0.00013 -0.00013 -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 2.68416 0.00000 0.00000 -0.00008 -0.00008 2.68408 D13 -2.16300 0.00000 0.00000 0.00002 0.00002 -2.16298 D14 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -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 -2.98488 0.00000 0.00000 0.00005 0.00005 -2.98483 D18 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D19 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D20 -2.86165 0.00000 0.00000 0.00007 0.00007 -2.86157 D21 0.64280 0.00000 0.00000 0.00010 0.00010 0.64290 D22 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D23 0.09460 0.00000 0.00000 0.00003 0.00003 0.09463 D24 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 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 -0.87975 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 -2.68149 0.00000 0.00000 -0.00003 -0.00003 -2.68151 D39 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 1.41909 0.00000 0.00000 -0.00002 -0.00002 1.41907 D43 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87975 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 2.68150 0.00000 0.00000 0.00002 0.00002 2.68151 D48 -1.02173 0.00000 0.00000 -0.00003 -0.00003 -1.02176 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D52 1.16088 0.00000 0.00000 -0.00003 -0.00003 1.16084 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy= 1.736606D-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(7,14) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,15) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 2.3681 -DE/DX = 0.0 ! ! R17 R(8,18) 1.084 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,14) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4257 -DE/DX = 0.0 ! ! R21 R(14,17) 1.4239 -DE/DX = 0.0 ! ! R22 R(14,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8151 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3814 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -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) 121.4124 -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) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1425 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1543 -DE/DX = 0.0 ! ! A20 A(1,7,14) 91.3503 -DE/DX = 0.0 ! ! A21 A(1,7,15) 121.1929 -DE/DX = 0.0 ! ! A22 A(13,7,15) 111.7795 -DE/DX = 0.0 ! ! A23 A(14,7,15) 113.3272 -DE/DX = 0.0 ! ! A24 A(2,8,14) 91.3511 -DE/DX = 0.0 ! ! A25 A(2,8,18) 121.1928 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,18) 113.3269 -DE/DX = 0.0 ! ! A28 A(18,8,19) 111.7796 -DE/DX = 0.0 ! ! A29 A(7,14,8) 73.2794 -DE/DX = 0.0 ! ! A30 A(7,14,16) 107.1071 -DE/DX = 0.0 ! ! A31 A(7,14,17) 113.5839 -DE/DX = 0.0 ! ! A32 A(7,14,19) 67.9865 -DE/DX = 0.0 ! ! A33 A(8,14,13) 67.9868 -DE/DX = 0.0 ! ! A34 A(8,14,16) 107.1067 -DE/DX = 0.0 ! ! A35 A(8,14,17) 113.5844 -DE/DX = 0.0 ! ! A36 A(13,14,16) 84.4326 -DE/DX = 0.0 ! ! A37 A(13,14,17) 139.2998 -DE/DX = 0.0 ! ! A38 A(13,14,19) 52.277 -DE/DX = 0.0 ! ! A39 A(16,14,17) 128.5855 -DE/DX = 0.0 ! ! A40 A(16,14,19) 84.4323 -DE/DX = 0.0 ! ! A41 A(17,14,19) 139.3005 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7383 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0212 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9616 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -36.828 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 45.4501 -DE/DX = 0.0 ! ! D11 D(2,1,7,15) 163.9596 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 153.7913 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) -123.9306 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -5.4211 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.021 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9618 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -45.4506 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) -163.9602 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8297 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 123.9299 -DE/DX = 0.0 ! ! D23 D(3,2,8,18) 5.4203 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7898 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5352 -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) 179.7193 -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) -1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,14,8) -50.4057 -DE/DX = 0.0 ! ! D38 D(1,7,14,16) -153.6379 -DE/DX = 0.0 ! ! D39 D(1,7,14,17) 58.5413 -DE/DX = 0.0 ! ! D40 D(1,7,14,19) -77.1665 -DE/DX = 0.0 ! ! D41 D(15,7,14,8) -175.4596 -DE/DX = 0.0 ! ! D42 D(15,7,14,16) 81.3081 -DE/DX = 0.0 ! ! D43 D(15,7,14,17) -66.5127 -DE/DX = 0.0 ! ! D44 D(15,7,14,19) 157.7795 -DE/DX = 0.0 ! ! D45 D(2,8,14,7) 50.4057 -DE/DX = 0.0 ! ! D46 D(2,8,14,13) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,14,16) 153.6385 -DE/DX = 0.0 ! ! D48 D(2,8,14,17) -58.5407 -DE/DX = 0.0 ! ! D49 D(18,8,14,7) 175.4598 -DE/DX = 0.0 ! ! D50 D(18,8,14,13) -157.7796 -DE/DX = 0.0 ! ! D51 D(18,8,14,16) -81.3074 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:47:33 2018.