Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9160. 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 03-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic opt to ts.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 0.65838 0.73161 -0.63962 C 0.65675 -0.72642 -0.64362 C 1.80151 -1.41353 -0.06227 C 2.85593 -0.72657 0.44152 C 2.85773 0.72048 0.44541 C 1.80501 1.41275 -0.05461 C -0.48556 1.41717 -0.9803 C -0.48899 -1.40712 -0.98781 H 1.78201 -2.50319 -0.06443 H 3.72299 -1.23731 0.85922 H 3.72606 1.2268 0.86583 H 1.78824 2.50246 -0.05096 H -0.60243 2.46728 -0.73872 H -0.60797 -2.4584 -0.75227 S -1.81165 -0.00099 0.36643 O -3.12766 0.00136 -0.18327 O -1.42783 -0.00727 1.73804 H -1.1711 1.10384 -1.76204 H -1.17202 -1.08863 -1.76981 Add virtual bond connecting atoms S15 and C7 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.46D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.458 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4563 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3765 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4562 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3556 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4471 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3629 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0839 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3581 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.086 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4262 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4243 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4822 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.481 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0138 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7651 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3866 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0258 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.746 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3895 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3819 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1882 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4223 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5794 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.5966 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.8232 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5802 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.8221 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.597 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3838 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1858 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4228 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1307 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.514 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 123.9944 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.2 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.835 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1105 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.6275 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 123.9549 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.0784 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.8309 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.4881 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 107.289 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 113.5947 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 68.1418 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 107.2897 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 113.5322 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 68.1744 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.3034 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 84.6575 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.6496 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.3041 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.2667 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.4305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0109 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.6732 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.6775 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0152 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.5092 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.4831 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0218 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9705 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.5634 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.1167 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -37.7863 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.7687 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -124.2155 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 152.8816 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.5248 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.4659 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0085 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9822 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.5894 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.2188 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 37.976 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.7166 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 124.0872 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -152.718 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.5567 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.7606 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.476 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.2066 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0023 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.6963 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.6921 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.5544 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.48 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.7633 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.2023 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.2003 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -153.638 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 58.7622 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -76.94 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.23 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) 81.3323 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) -66.2676 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 158.0302 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.207 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 153.6437 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) -58.8348 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 76.9234 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.2346 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -81.3286 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 66.1929 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -158.0489 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 0.658383 0.731614 -0.639620 2 6 0 0.656753 -0.726418 -0.643624 3 6 0 1.801509 -1.413525 -0.062274 4 6 0 2.855934 -0.726569 0.441519 5 6 0 2.857725 0.720476 0.445414 6 6 0 1.805008 1.412749 -0.054614 7 6 0 -0.485564 1.417173 -0.980301 8 6 0 -0.488992 -1.407115 -0.987807 9 1 0 1.782011 -2.503192 -0.064433 10 1 0 3.722989 -1.237310 0.859221 11 1 0 3.726064 1.226795 0.865829 12 1 0 1.788240 2.502455 -0.050962 13 1 0 -0.602431 2.467282 -0.738722 14 1 0 -0.607966 -2.458398 -0.752267 15 16 0 -1.811651 -0.000991 0.366425 16 8 0 -3.127661 0.001356 -0.183265 17 8 0 -1.427828 -0.007268 1.738042 18 1 0 -1.171102 1.103842 -1.762035 19 1 0 -1.172020 -1.088630 -1.769805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458038 0.000000 3 C 2.498337 1.456211 0.000000 4 C 2.850331 2.452332 1.355555 0.000000 5 C 2.452453 2.850225 2.434605 1.447051 0.000000 6 C 1.456340 2.498291 2.826287 2.434600 1.355538 7 C 1.376470 2.452187 3.753176 4.216967 3.700761 8 C 2.451911 1.376424 2.470435 3.700628 4.216786 9 H 3.472369 2.181420 1.089844 2.136747 3.436443 10 H 3.938908 3.452732 2.138291 1.089548 2.180102 11 H 3.452861 3.938802 3.396554 2.180091 1.089551 12 H 2.181507 3.472338 3.916019 3.436438 2.136735 13 H 2.147561 3.434284 4.614886 4.853240 4.052923 14 H 3.434022 2.147341 2.715404 4.052525 4.852906 15 S 2.765846 2.763958 3.903071 4.724241 4.725445 16 O 3.882739 3.881156 5.129644 6.060003 6.061123 17 O 3.248307 3.245765 3.955669 4.533099 4.535026 18 H 2.178390 2.818111 4.250028 4.941971 4.609908 19 H 2.817975 2.178048 3.444284 4.609279 4.941549 6 7 8 9 10 6 C 0.000000 7 C 2.470554 0.000000 8 C 3.752988 2.824300 0.000000 9 H 3.916021 4.620603 2.685416 0.000000 10 H 3.396551 5.304907 4.602296 2.494592 0.000000 11 H 2.138282 4.602418 5.304729 4.307845 2.464116 12 H 1.089841 2.685459 4.620411 5.005669 4.307845 13 H 2.715844 1.083858 3.884053 5.553903 5.914954 14 H 4.614644 3.884203 1.083896 2.487391 4.779657 15 S 3.905913 2.362915 2.358083 4.400120 5.692414 16 O 5.132232 3.101690 3.097362 5.512872 7.039352 17 O 3.959961 3.210340 3.204877 4.447653 5.368077 18 H 3.444988 1.085931 2.714702 4.961192 6.025289 19 H 4.249879 2.715435 1.086039 3.692638 5.558327 11 12 13 14 15 11 H 0.000000 12 H 2.494589 0.000000 13 H 4.780090 2.487882 0.000000 14 H 5.914617 5.553710 4.925702 0.000000 15 S 5.694133 4.404619 2.962420 2.956210 0.000000 16 O 7.041012 5.517163 3.572969 3.566934 1.426200 17 O 5.370872 4.454474 3.597087 3.589130 1.424322 18 H 5.559049 3.693453 1.797088 3.745171 2.482197 19 H 6.024864 4.961195 3.745941 1.797166 2.481041 16 17 18 19 16 O 0.000000 17 O 2.565332 0.000000 18 H 2.745198 3.681170 0.000000 19 H 2.744032 3.679643 2.192486 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 0.658383 0.731614 -0.639620 2 6 0 0.656753 -0.726418 -0.643624 3 6 0 1.801509 -1.413525 -0.062274 4 6 0 2.855934 -0.726569 0.441519 5 6 0 2.857725 0.720476 0.445414 6 6 0 1.805008 1.412749 -0.054614 7 6 0 -0.485564 1.417173 -0.980301 8 6 0 -0.488992 -1.407115 -0.987807 9 1 0 1.782011 -2.503192 -0.064433 10 1 0 3.722989 -1.237311 0.859221 11 1 0 3.726064 1.226794 0.865829 12 1 0 1.788240 2.502455 -0.050962 13 1 0 -0.602431 2.467282 -0.738722 14 1 0 -0.607966 -2.458398 -0.752267 15 16 0 -1.811651 -0.000991 0.366425 16 8 0 -3.127661 0.001356 -0.183265 17 8 0 -1.427828 -0.007268 1.738042 18 1 0 -1.171102 1.103842 -1.762035 19 1 0 -1.172020 -1.088630 -1.769805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0124515 0.7004669 0.6535809 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.244163890068 1.382549890772 -1.208706629116 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 1.241083279341 -1.372731281812 -1.216273092552 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 3.404358440019 -2.671175616197 -0.117680805199 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 5.396933085950 -1.373017169125 0.834349992466 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 5.400317939893 1.361501582398 0.841710475753 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 3.410971284025 2.669708219441 -0.103205503021 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 -0.917582482547 2.678068928906 -1.852500417794 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 -0.924061155512 -2.659061910650 -1.866684702147 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 3.367512292977 -4.730347817464 -0.121760723920 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 7.035429452998 -2.338177996338 1.623692377624 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 7.041240964415 2.318305615583 1.636179687910 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 3.379284623142 4.728954128911 -0.096304223184 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 -1.138428849305 4.662487377209 -1.395982268338 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.148889689947 -4.645698839667 -1.421578608807 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.423524088292 -0.001872317800 0.692442898243 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.910422575856 0.002563191777 -0.346320659743 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 -2.698203736327 -0.013734222750 3.284423387453 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 -2.213061632980 2.085959317878 -3.329763586559 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 -2.214796938594 -2.057212315917 -3.344446758612 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 337.7270089986 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) = 0.398055406953E-02 A.U. after 22 cycles NFock= 21 Conv=0.66D-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=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.01D-04 Max=9.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.41D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.44D-07 Max=3.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.21D-08 Max=7.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.57D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.57D-09 Max=3.91D-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 -- -1.17932 -1.10963 -1.09151 -1.03147 -0.99692 Alpha occ. eigenvalues -- -0.90968 -0.85928 -0.78227 -0.73679 -0.73149 Alpha occ. eigenvalues -- -0.64072 -0.61965 -0.60079 -0.55552 -0.55258 Alpha occ. eigenvalues -- -0.54159 -0.53702 -0.53281 -0.52226 -0.51268 Alpha occ. eigenvalues -- -0.48182 -0.46682 -0.44385 -0.43560 -0.43203 Alpha occ. eigenvalues -- -0.41531 -0.39822 -0.32958 -0.32914 Alpha virt. eigenvalues -- -0.05541 -0.01570 0.01590 0.02785 0.04757 Alpha virt. eigenvalues -- 0.08219 0.10162 0.13120 0.13431 0.14919 Alpha virt. eigenvalues -- 0.16001 0.16969 0.17539 0.18347 0.19654 Alpha virt. eigenvalues -- 0.19748 0.20179 0.20430 0.20816 0.21394 Alpha virt. eigenvalues -- 0.21517 0.21544 0.22057 0.28852 0.29160 Alpha virt. eigenvalues -- 0.30035 0.30057 0.33625 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17932 -1.10963 -1.09151 -1.03147 -0.99692 1 1 C 1S 0.06073 0.41293 -0.05931 -0.25019 -0.30073 2 1PX -0.02546 0.03011 -0.00390 0.18562 -0.00100 3 1PY -0.01019 -0.06116 0.00584 0.02757 -0.20421 4 1PZ 0.00349 0.03343 0.00403 0.06531 -0.01979 5 2 C 1S 0.06094 0.41320 -0.05921 -0.25099 0.29959 6 1PX -0.02559 0.03019 -0.00394 0.18573 0.00093 7 1PY 0.01009 0.06073 -0.00592 -0.02783 -0.20452 8 1PZ 0.00358 0.03379 0.00403 0.06515 0.01886 9 3 C 1S 0.01813 0.32699 -0.04927 0.17359 0.38322 10 1PX -0.00972 -0.01722 -0.00043 0.15251 -0.03705 11 1PY 0.00718 0.11686 -0.01679 0.06287 0.00343 12 1PZ -0.00274 -0.00789 0.00160 0.06913 -0.01732 13 4 C 1S 0.00848 0.29640 -0.04835 0.38731 0.17355 14 1PX -0.00571 -0.09917 0.01427 -0.03766 -0.07669 15 1PY 0.00163 0.04527 -0.00740 0.06486 -0.11995 16 1PZ -0.00225 -0.04742 0.00735 -0.01931 -0.03677 17 5 C 1S 0.00847 0.29635 -0.04837 0.38758 -0.17269 18 1PX -0.00570 -0.09924 0.01430 -0.03796 0.07641 19 1PY -0.00162 -0.04481 0.00731 -0.06447 -0.12049 20 1PZ -0.00226 -0.04764 0.00740 -0.01972 0.03612 21 6 C 1S 0.01804 0.32679 -0.04935 0.17434 -0.38304 22 1PX -0.00967 -0.01743 -0.00036 0.15218 0.03752 23 1PY -0.00714 -0.11676 0.01679 -0.06362 0.00319 24 1PZ -0.00276 -0.00848 0.00170 0.06871 0.01755 25 7 C 1S 0.06771 0.19822 -0.04979 -0.31599 -0.30234 26 1PX -0.00873 0.08827 0.00030 -0.05466 -0.09958 27 1PY -0.02749 -0.06509 0.01322 0.07969 -0.00182 28 1PZ 0.01851 0.02874 0.00691 -0.00808 -0.03382 29 8 C 1S 0.06826 0.19855 -0.04978 -0.31708 0.30139 30 1PX -0.00883 0.08857 0.00038 -0.05514 0.09933 31 1PY 0.02748 0.06473 -0.01326 -0.07952 -0.00258 32 1PZ 0.01889 0.02912 0.00695 -0.00857 0.03372 33 9 H 1S 0.00611 0.09958 -0.01543 0.04551 0.17511 34 10 H 1S 0.00149 0.08383 -0.01434 0.14397 0.07014 35 11 H 1S 0.00149 0.08381 -0.01435 0.14407 -0.06978 36 12 H 1S 0.00606 0.09949 -0.01547 0.04586 -0.17507 37 13 H 1S 0.02319 0.06473 -0.01664 -0.10619 -0.14075 38 14 H 1S 0.02345 0.06487 -0.01663 -0.10666 0.14048 39 15 S 1S 0.63367 -0.02764 -0.00791 -0.02332 0.00000 40 1PX -0.15142 0.12097 0.30162 -0.09690 0.00007 41 1PY -0.00085 -0.00015 -0.00161 -0.00003 -0.04902 42 1PZ 0.14330 0.00128 0.36644 0.07610 -0.00036 43 1D 0 0.04158 0.00555 0.07734 0.00448 -0.00001 44 1D+1 0.07233 -0.01521 -0.00966 0.01615 -0.00005 45 1D-1 -0.00055 0.00003 -0.00042 -0.00010 0.00371 46 1D+2 0.05176 -0.01261 -0.04402 0.00714 0.00001 47 1D-2 -0.00033 0.00004 0.00004 -0.00003 -0.00456 48 16 O 1S 0.42802 -0.15854 -0.57062 0.08777 -0.00004 49 1PX 0.22810 -0.04886 -0.18005 0.00856 0.00000 50 1PY -0.00058 0.00011 0.00019 -0.00006 -0.01153 51 1PZ 0.12351 -0.03182 -0.04345 0.03051 -0.00007 52 17 O 1S 0.44591 0.02097 0.58765 0.06871 -0.00028 53 1PX -0.09602 0.01923 -0.02783 -0.02662 0.00005 54 1PY 0.00109 0.00001 0.00084 0.00010 -0.01157 55 1PZ -0.24692 -0.00862 -0.18255 -0.00663 0.00000 56 18 H 1S 0.03831 0.06930 -0.03595 -0.14296 -0.09413 57 19 H 1S 0.03849 0.06940 -0.03600 -0.14331 0.09376 6 7 8 9 10 O O O O O Eigenvalues -- -0.90968 -0.85928 -0.78227 -0.73679 -0.73149 1 1 C 1S -0.13135 -0.19809 0.20589 0.21136 -0.03205 2 1PX 0.15844 -0.21357 -0.04290 0.13379 0.03255 3 1PY -0.08692 0.07162 -0.31034 0.12558 -0.04979 4 1PZ 0.05787 -0.08175 -0.03478 0.06343 0.05842 5 2 C 1S 0.13053 -0.19861 0.20601 -0.21207 -0.02684 6 1PX -0.15883 -0.21353 -0.04223 -0.13239 0.03628 7 1PY -0.08637 -0.07033 0.31057 0.12761 0.04632 8 1PZ -0.05838 -0.08206 -0.03310 -0.06116 0.06056 9 3 C 1S -0.28127 -0.18588 -0.29146 -0.12560 0.04137 10 1PX -0.16686 0.15004 -0.01752 0.26248 0.00747 11 1PY -0.01247 -0.01826 0.19766 0.01100 0.01255 12 1PZ -0.07625 0.07946 -0.01293 0.13061 0.01387 13 4 C 1S -0.27935 0.29534 0.10247 0.24435 -0.03725 14 1PX 0.06429 0.15299 0.10999 0.06645 -0.05810 15 1PY 0.18536 0.11544 0.20235 -0.15191 -0.02907 16 1PZ 0.03203 0.07599 0.05089 0.03284 -0.02333 17 5 C 1S 0.28002 0.29479 0.10251 -0.24533 -0.03097 18 1PX -0.06364 0.15277 0.10950 -0.06840 -0.05616 19 1PY 0.18551 -0.11659 -0.20287 -0.15072 0.03321 20 1PZ -0.03092 0.07539 0.04980 -0.03429 -0.02224 21 6 C 1S 0.28106 -0.18616 -0.29147 0.12671 0.03792 22 1PX 0.16723 0.14963 -0.01795 -0.26223 0.01414 23 1PY -0.01325 0.01746 -0.19754 0.01199 -0.01296 24 1PZ 0.07638 0.07933 -0.01398 -0.13016 0.01709 25 7 C 1S -0.36079 0.28146 -0.16806 -0.24420 -0.08620 26 1PX -0.03069 -0.10597 0.06111 0.19928 -0.07281 27 1PY -0.00358 0.01033 -0.17370 -0.07012 -0.05498 28 1PZ -0.00192 -0.04903 0.01098 0.08772 0.04742 29 8 C 1S 0.36082 0.28083 -0.16795 0.24153 -0.09296 30 1PX 0.03042 -0.10621 0.06161 -0.20114 -0.06799 31 1PY -0.00382 -0.00980 0.17360 -0.06775 0.05698 32 1PZ 0.00178 -0.04913 0.01198 -0.08686 0.05060 33 9 H 1S -0.11649 -0.07244 -0.24993 -0.06637 0.00985 34 10 H 1S -0.13761 0.18808 0.05378 0.19367 -0.04282 35 11 H 1S 0.13798 0.18778 0.05382 -0.19479 -0.03775 36 12 H 1S 0.11642 -0.07256 -0.24993 0.06663 0.00805 37 13 H 1S -0.16517 0.13522 -0.18041 -0.15909 -0.06128 38 14 H 1S 0.16524 0.13490 -0.18041 0.15725 -0.06570 39 15 S 1S 0.00026 0.09651 -0.00785 0.00661 0.50399 40 1PX 0.00032 0.08122 0.00378 0.00107 0.06813 41 1PY -0.07121 0.00004 0.00026 -0.09282 0.00143 42 1PZ -0.00060 -0.07288 0.00441 -0.00138 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1S 1.13369 26 1PX 1.05884 27 1PY 1.13124 28 1PZ 1.09079 29 8 C 1S 1.13367 30 1PX 1.05884 31 1PY 1.13199 32 1PZ 1.09060 33 9 H 1S 0.84461 34 10 H 1S 0.84982 35 11 H 1S 0.84981 36 12 H 1S 0.84462 37 13 H 1S 0.83410 38 14 H 1S 0.83403 39 15 S 1S 1.79340 40 1PX 0.81452 41 1PY 0.75499 42 1PZ 0.80567 43 1D 0 0.10728 44 1D+1 0.20016 45 1D-1 0.05546 46 1D+2 0.06683 47 1D-2 0.04680 48 16 O 1S 1.87433 49 1PX 1.51274 50 1PY 1.64798 51 1PZ 1.64121 52 17 O 1S 1.87492 53 1PX 1.67125 54 1PY 1.63984 55 1PZ 1.46122 56 18 H 1S 0.82455 57 19 H 1S 0.82440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.950241 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.950232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171801 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125852 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125928 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171776 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414560 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.415094 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844608 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849818 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849813 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844619 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834027 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.645108 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.676251 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.647230 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824545 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824399 Mulliken charges: 1 1 C 0.049759 2 C 0.049768 3 C -0.171801 4 C -0.125852 5 C -0.125928 6 C -0.171776 7 C -0.414560 8 C -0.415094 9 H 0.155392 10 H 0.150182 11 H 0.150187 12 H 0.155381 13 H 0.165903 14 H 0.165973 15 S 1.354892 16 O -0.676251 17 O -0.647230 18 H 0.175455 19 H 0.175601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049759 2 C 0.049768 3 C -0.016409 4 C 0.024330 5 C 0.024258 6 C -0.016395 7 C -0.073202 8 C -0.073521 15 S 1.354892 16 O -0.676251 17 O -0.647230 APT charges: 1 1 C 0.049759 2 C 0.049768 3 C -0.171801 4 C -0.125852 5 C -0.125928 6 C -0.171776 7 C -0.414560 8 C -0.415094 9 H 0.155392 10 H 0.150182 11 H 0.150187 12 H 0.155381 13 H 0.165903 14 H 0.165973 15 S 1.354892 16 O -0.676251 17 O -0.647230 18 H 0.175455 19 H 0.175601 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049759 2 C 0.049768 3 C -0.016409 4 C 0.024330 5 C 0.024258 6 C -0.016395 7 C -0.073202 8 C -0.073521 15 S 1.354892 16 O -0.676251 17 O -0.647230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2082 Y= 0.0094 Z= -1.9558 Tot= 3.7573 N-N= 3.377270089986D+02 E-N=-6.035520518680D+02 KE=-3.434133971528D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179316 -0.911341 2 O -1.109626 -1.101195 3 O -1.091512 -0.870738 4 O -1.031468 -1.024785 5 O -0.996923 -1.002675 6 O -0.909675 -0.910098 7 O -0.859277 -0.859643 8 O -0.782266 -0.777140 9 O -0.736789 -0.735542 10 O -0.731487 -0.608230 11 O -0.640722 -0.624496 12 O -0.619653 -0.575527 13 O -0.600791 -0.606548 14 O -0.555522 -0.472456 15 O -0.552582 -0.402769 16 O -0.541585 -0.423775 17 O -0.537019 -0.520207 18 O -0.532807 -0.429547 19 O -0.522263 -0.534420 20 O -0.512680 -0.481320 21 O -0.481823 -0.442453 22 O -0.466816 -0.448165 23 O -0.443846 -0.439006 24 O -0.435601 -0.269171 25 O -0.432027 -0.268406 26 O -0.415307 -0.380623 27 O -0.398222 -0.404355 28 O -0.329585 -0.307209 29 O -0.329143 -0.338829 30 V -0.055407 -0.292192 31 V -0.015705 -0.179222 32 V 0.015904 -0.264226 33 V 0.027845 -0.228939 34 V 0.047566 -0.096861 35 V 0.082188 -0.238573 36 V 0.101620 -0.038219 37 V 0.131200 -0.213788 38 V 0.134311 -0.206378 39 V 0.149192 -0.229066 40 V 0.160011 -0.195797 41 V 0.169695 -0.218525 42 V 0.175390 -0.197601 43 V 0.183466 -0.207367 44 V 0.196537 -0.235379 45 V 0.197481 -0.223197 46 V 0.201785 -0.240773 47 V 0.204296 -0.244595 48 V 0.208165 -0.268357 49 V 0.213936 -0.231684 50 V 0.215175 -0.230435 51 V 0.215442 -0.232577 52 V 0.220574 -0.223405 53 V 0.288518 -0.079052 54 V 0.291604 -0.123661 55 V 0.300350 -0.084358 56 V 0.300573 -0.106876 57 V 0.336247 -0.035745 Total kinetic energy from orbitals=-3.434133971528D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.333 -0.105 84.226 26.300 -0.033 56.677 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 -0.000092730 0.000023589 -0.000051235 2 6 0.000096783 0.000146762 0.000000468 3 6 0.000004885 0.000012086 0.000039912 4 6 0.000013825 -0.000042900 0.000015228 5 6 0.000006390 0.000042646 0.000012213 6 6 -0.000037570 -0.000017827 0.000017098 7 6 -0.000791258 -0.001129127 0.000957883 8 6 -0.000942751 0.000916792 0.000811869 9 1 0.000015564 -0.000012054 -0.000009287 10 1 -0.000006398 0.000007100 -0.000011560 11 1 -0.000007362 -0.000006237 -0.000011669 12 1 0.000012068 0.000009880 -0.000010296 13 1 0.000005831 0.000003889 -0.000000908 14 1 -0.000017458 -0.000030705 0.000000177 15 16 0.001564671 0.000073646 -0.001791622 16 8 0.000217518 -0.000000766 0.000098960 17 8 -0.000030860 0.000004120 -0.000117028 18 1 0.000009358 0.000031199 0.000028838 19 1 -0.000020508 -0.000032093 0.000020959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791622 RMS 0.000439285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001179129 RMS 0.000180327 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 --- -0.04601 0.00627 0.00688 0.00738 0.00833 Eigenvalues --- 0.00860 0.01092 0.01488 0.01670 0.01785 Eigenvalues --- 0.01820 0.02016 0.02146 0.02237 0.02328 Eigenvalues --- 0.02571 0.02861 0.03017 0.03305 0.03612 Eigenvalues --- 0.03721 0.04650 0.06636 0.07904 0.10297 Eigenvalues --- 0.10588 0.10924 0.11043 0.11049 0.11677 Eigenvalues --- 0.14803 0.14937 0.15915 0.22714 0.23372 Eigenvalues --- 0.25964 0.26191 0.26900 0.27069 0.27530 Eigenvalues --- 0.27990 0.30661 0.35397 0.39012 0.42928 Eigenvalues --- 0.49672 0.52179 0.55372 0.59019 0.63538 Eigenvalues --- 0.70276 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.53083 -0.53081 0.28825 -0.28794 0.24233 D14 R21 R22 A29 R5 1 -0.24216 -0.11223 -0.11193 0.10934 0.10524 RFO step: Lambda0=6.015099839D-05 Lambda=-1.97715320D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00499462 RMS(Int)= 0.00002789 Iteration 2 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75529 -0.00028 0.00000 0.00331 0.00330 2.75860 R2 2.75208 -0.00001 0.00000 0.00179 0.00179 2.75387 R3 2.60115 -0.00025 0.00000 -0.00405 -0.00405 2.59710 R4 2.75184 0.00005 0.00000 0.00204 0.00204 2.75388 R5 2.60106 0.00002 0.00000 -0.00397 -0.00397 2.59709 R6 2.56163 -0.00001 0.00000 -0.00120 -0.00120 2.56043 R7 2.05951 0.00001 0.00000 0.00009 0.00009 2.05959 R8 2.73453 0.00001 0.00000 0.00174 0.00175 2.73628 R9 2.05895 -0.00001 0.00000 -0.00003 -0.00003 2.05892 R10 2.56160 -0.00001 0.00000 -0.00117 -0.00117 2.56043 R11 2.05895 -0.00001 0.00000 -0.00003 -0.00003 2.05892 R12 2.05950 0.00001 0.00000 0.00009 0.00009 2.05959 R13 2.04819 0.00000 0.00000 0.00029 0.00029 2.04849 R14 4.46526 -0.00118 0.00000 0.00856 0.00855 4.47381 R15 2.05211 0.00002 0.00000 -0.00007 -0.00007 2.05205 R16 2.04827 0.00003 0.00000 0.00021 0.00021 2.04848 R17 4.45613 -0.00111 0.00000 0.01785 0.01783 4.47396 R18 2.05232 0.00002 0.00000 -0.00029 -0.00028 2.05204 R19 2.69513 -0.00024 0.00000 -0.00087 -0.00087 2.69426 R20 2.69158 -0.00012 0.00000 -0.00068 -0.00068 2.69090 R21 4.69067 -0.00033 0.00000 -0.00572 -0.00572 4.68496 R22 4.68849 -0.00029 0.00000 -0.00346 -0.00345 4.68504 A1 2.05973 0.00003 0.00000 -0.00061 -0.00061 2.05912 A2 2.09029 -0.00001 0.00000 0.00077 0.00074 2.09104 A3 2.11860 -0.00003 0.00000 -0.00006 -0.00004 2.11856 A4 2.05994 0.00002 0.00000 -0.00083 -0.00082 2.05911 A5 2.08996 -0.00006 0.00000 0.00111 0.00109 2.09105 A6 2.11865 0.00003 0.00000 -0.00011 -0.00009 2.11855 A7 2.11851 0.00000 0.00000 0.00051 0.00051 2.11902 A8 2.04532 0.00001 0.00000 -0.00078 -0.00078 2.04454 A9 2.11922 -0.00001 0.00000 0.00027 0.00027 2.11949 A10 2.10451 -0.00004 0.00000 0.00025 0.00025 2.10476 A11 2.12226 0.00002 0.00000 0.00047 0.00047 2.12273 A12 2.05640 0.00002 0.00000 -0.00072 -0.00072 2.05569 A13 2.10452 -0.00003 0.00000 0.00024 0.00024 2.10476 A14 2.05638 0.00001 0.00000 -0.00070 -0.00070 2.05569 A15 2.12227 0.00001 0.00000 0.00046 0.00046 2.12273 A16 2.11855 0.00001 0.00000 0.00048 0.00048 2.11902 A17 2.04528 0.00000 0.00000 -0.00074 -0.00074 2.04454 A18 2.11923 -0.00001 0.00000 0.00026 0.00026 2.11949 A19 2.11413 -0.00006 0.00000 0.00102 0.00102 2.11515 A20 1.59722 -0.00016 0.00000 -0.00262 -0.00261 1.59461 A21 2.16411 -0.00001 0.00000 0.00278 0.00275 2.16687 A22 1.97571 0.00004 0.00000 0.00202 0.00202 1.97773 A23 1.95189 -0.00001 0.00000 -0.00100 -0.00101 1.95088 A24 2.11378 -0.00002 0.00000 0.00139 0.00138 2.11516 A25 1.59920 -0.00022 0.00000 -0.00465 -0.00463 1.59457 A26 2.16342 -0.00002 0.00000 0.00351 0.00347 2.16689 A27 1.97359 0.00006 0.00000 0.00411 0.00410 1.97769 A28 1.95182 -0.00003 0.00000 -0.00091 -0.00094 1.95088 A29 1.28261 0.00023 0.00000 -0.00342 -0.00344 1.27917 A30 1.87255 -0.00005 0.00000 -0.00291 -0.00292 1.86963 A31 1.98260 -0.00002 0.00000 -0.00022 -0.00022 1.98238 A32 1.18930 0.00014 0.00000 -0.00251 -0.00250 1.18680 A33 1.87256 -0.00007 0.00000 -0.00293 -0.00294 1.86962 A34 1.98151 0.00000 0.00000 0.00081 0.00082 1.98233 A35 1.18987 0.00012 0.00000 -0.00308 -0.00309 1.18678 A36 2.23932 0.00001 0.00000 0.00461 0.00460 2.24392 A37 1.47755 -0.00007 0.00000 -0.00368 -0.00368 1.47387 A38 1.47741 -0.00008 0.00000 -0.00355 -0.00354 1.47387 A39 2.43132 0.00004 0.00000 -0.00004 -0.00004 2.43127 A40 2.43066 0.00005 0.00000 0.00055 0.00054 2.43120 A41 0.91509 0.00003 0.00000 -0.00255 -0.00252 0.91257 D1 0.00019 0.00000 0.00000 -0.00016 -0.00016 0.00003 D2 2.96136 -0.00006 0.00000 0.00088 0.00089 2.96224 D3 -2.96143 0.00007 0.00000 -0.00074 -0.00074 -2.96218 D4 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D5 0.02634 0.00002 0.00000 -0.00098 -0.00098 0.02536 D6 -3.13257 0.00001 0.00000 -0.00084 -0.00084 -3.13341 D7 2.98489 -0.00004 0.00000 -0.00030 -0.00030 2.98460 D8 -0.17402 -0.00005 0.00000 -0.00016 -0.00016 -0.17418 D9 2.85472 -0.00005 0.00000 0.00657 0.00657 2.86129 D10 0.78743 0.00003 0.00000 0.00557 0.00558 0.79301 D11 -0.65950 -0.00031 0.00000 0.01585 0.01586 -0.64364 D12 -0.10068 0.00001 0.00000 0.00602 0.00602 -0.09466 D13 -2.16797 0.00009 0.00000 0.00502 0.00502 -2.16294 D14 2.66829 -0.00025 0.00000 0.01530 0.01531 2.68359 D15 -0.02661 -0.00002 0.00000 0.00120 0.00120 -0.02541 D16 3.13227 -0.00001 0.00000 0.00110 0.00110 3.13337 D17 -2.98466 0.00005 0.00000 0.00002 0.00002 -2.98465 D18 0.17422 0.00006 0.00000 -0.00009 -0.00009 0.17413 D19 -2.85517 0.00007 0.00000 -0.00606 -0.00606 -2.86123 D20 -0.78922 -0.00002 0.00000 -0.00380 -0.00380 -0.79302 D21 0.66281 0.00028 0.00000 -0.01922 -0.01924 0.64357 D22 0.09977 0.00000 0.00000 -0.00505 -0.00505 0.09472 D23 2.16573 -0.00008 0.00000 -0.00280 -0.00279 2.16294 D24 -2.66543 0.00021 0.00000 -0.01822 -0.01823 -2.68366 D25 0.02717 0.00002 0.00000 -0.00112 -0.00112 0.02605 D26 -3.11996 0.00001 0.00000 -0.00068 -0.00068 -3.12064 D27 -3.13245 0.00001 0.00000 -0.00102 -0.00102 -3.13347 D28 0.00361 0.00001 0.00000 -0.00058 -0.00058 0.00303 D29 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D30 3.13629 -0.00001 0.00000 0.00041 0.00041 3.13670 D31 -3.13622 0.00001 0.00000 -0.00046 -0.00046 -3.13668 D32 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D33 -0.02713 -0.00002 0.00000 0.00108 0.00108 -0.02605 D34 3.13252 -0.00001 0.00000 0.00095 0.00095 3.13347 D35 3.12001 -0.00002 0.00000 0.00064 0.00064 3.12064 D36 -0.00353 0.00000 0.00000 0.00050 0.00050 -0.00303 D37 -0.87616 -0.00018 0.00000 -0.00347 -0.00347 -0.87963 D38 -2.68149 -0.00017 0.00000 -0.00015 -0.00015 -2.68164 D39 1.02559 -0.00009 0.00000 -0.00377 -0.00377 1.02183 D40 -1.34286 -0.00018 0.00000 -0.00387 -0.00385 -1.34671 D41 -3.05834 -0.00003 0.00000 -0.00388 -0.00388 -3.06222 D42 1.41952 -0.00003 0.00000 -0.00056 -0.00056 1.41895 D43 -1.15659 0.00005 0.00000 -0.00418 -0.00418 -1.16077 D44 2.75815 -0.00004 0.00000 -0.00428 -0.00427 2.75388 D45 0.87628 0.00013 0.00000 0.00336 0.00336 0.87964 D46 2.68159 0.00015 0.00000 0.00006 0.00006 2.68165 D47 -1.02686 0.00007 0.00000 0.00496 0.00497 -1.02189 D48 1.34257 0.00015 0.00000 0.00416 0.00416 1.34673 D49 3.05842 0.00002 0.00000 0.00379 0.00378 3.06221 D50 -1.41945 0.00003 0.00000 0.00049 0.00049 -1.41896 D51 1.15528 -0.00004 0.00000 0.00540 0.00539 1.16068 D52 -2.75847 0.00003 0.00000 0.00460 0.00459 -2.75389 Item Value Threshold Converged? Maximum Force 0.001179 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.021999 0.001800 NO RMS Displacement 0.004997 0.001200 NO Predicted change in Energy= 2.021913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657414 0.731918 -0.642153 2 6 0 0.656243 -0.727861 -0.646681 3 6 0 1.801563 -1.414270 -0.062917 4 6 0 2.853599 -0.727092 0.443849 5 6 0 2.854770 0.720877 0.448314 6 6 0 1.803842 1.412864 -0.054190 7 6 0 -0.483638 1.417063 -0.984722 8 6 0 -0.485878 -1.409051 -0.993525 9 1 0 1.782929 -2.503995 -0.066421 10 1 0 3.720167 -1.236933 0.863620 11 1 0 3.722162 1.226718 0.871207 12 1 0 1.786967 2.502619 -0.050971 13 1 0 -0.599187 2.468723 -0.748623 14 1 0 -0.603141 -2.461952 -0.763908 15 16 0 -1.809318 0.000882 0.372397 16 8 0 -3.124756 0.003643 -0.177464 17 8 0 -1.419645 -0.003739 1.741996 18 1 0 -1.176472 1.099320 -1.758150 19 1 0 -1.178220 -1.085409 -1.764938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459786 0.000000 3 C 2.500143 1.457291 0.000000 4 C 2.851551 2.453086 1.354919 0.000000 5 C 2.453083 2.851557 2.435047 1.447976 0.000000 6 C 1.457287 2.500147 2.827148 2.435045 1.354919 7 C 1.374327 2.452406 3.753440 4.216084 3.699086 8 C 2.452412 1.374321 2.469503 3.699083 4.216090 9 H 3.474102 2.181921 1.089891 2.136374 3.437091 10 H 3.940074 3.453664 2.137980 1.089534 2.180461 11 H 3.453661 3.940080 3.396484 2.180461 1.089534 12 H 2.181919 3.474106 3.916935 3.437090 2.136375 13 H 2.146363 3.435789 4.616430 4.853551 4.051845 14 H 3.435786 2.146360 2.715074 4.051847 4.853558 15 S 2.765590 2.765606 3.902642 4.719941 4.719944 16 O 3.879578 3.879590 5.127594 6.054811 6.054813 17 O 3.246465 3.246451 3.952657 4.524272 4.524302 18 H 2.177973 2.816521 4.249781 4.942272 4.611140 19 H 2.816536 2.177979 3.447337 4.611149 4.942283 6 7 8 9 10 6 C 0.000000 7 C 2.469509 0.000000 8 C 3.753447 2.826128 0.000000 9 H 3.916934 4.621179 2.684382 0.000000 10 H 3.396483 5.303964 4.601024 2.494658 0.000000 11 H 2.137981 4.601029 5.303970 4.307899 2.463663 12 H 1.089891 2.684394 4.621189 5.006640 4.307899 13 H 2.715073 1.084013 3.887151 5.555880 5.915068 14 H 4.616434 3.887132 1.084009 2.486279 4.779174 15 S 3.902639 2.367439 2.367519 4.401273 5.687591 16 O 5.127590 3.102407 3.102473 5.512346 7.033908 17 O 3.952710 3.213998 3.214016 4.447262 5.358169 18 H 3.447326 1.085896 2.711733 4.960230 6.025680 19 H 4.249791 2.711743 1.085891 3.696721 5.561158 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 4.779172 2.486282 0.000000 14 H 5.915077 5.555885 4.930700 0.000000 15 S 5.687597 4.401272 2.968391 2.968434 0.000000 16 O 7.033912 5.512341 3.575100 3.575139 1.425739 17 O 5.358217 4.447350 3.604082 3.604032 1.423962 18 H 5.561148 3.696712 1.796571 3.741641 2.479172 19 H 6.025690 4.960239 3.741662 1.796565 2.479217 16 17 18 19 16 O 0.000000 17 O 2.567447 0.000000 18 H 2.737680 3.677893 0.000000 19 H 2.737721 3.677892 2.184741 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 0.656033 0.729899 -0.645261 2 6 0 0.656038 -0.729887 -0.645285 3 6 0 1.801614 -1.413569 -0.058827 4 6 0 2.852840 -0.723984 0.446347 5 6 0 2.852845 0.723992 0.446342 6 6 0 1.801616 1.413579 -0.058825 7 6 0 -0.485394 1.413064 -0.990519 8 6 0 -0.485359 -1.413064 -0.990599 9 1 0 1.783856 -2.503315 -0.058977 10 1 0 3.719604 -1.231829 0.868126 11 1 0 3.719617 1.231834 0.868109 12 1 0 1.783864 2.503325 -0.058979 13 1 0 -0.601908 2.465355 -0.757726 14 1 0 -0.601892 -2.465345 -0.757793 15 16 0 -1.810624 0.000012 0.370296 16 8 0 -3.125785 0.000017 -0.180233 17 8 0 -1.421641 -0.000068 1.740100 18 1 0 -1.177581 1.092378 -1.763312 19 1 0 -1.177570 -1.092363 -1.763357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056304 0.7011688 0.6546639 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 337.7188173855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001695 -0.000173 -0.000257 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) = 0.400167564470E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 0.000059581 -0.000040003 0.000024198 2 6 0.000063450 0.000040217 0.000026193 3 6 -0.000022820 -0.000000311 -0.000020820 4 6 0.000012871 0.000025663 0.000005691 5 6 0.000012292 -0.000025747 0.000005329 6 6 -0.000022194 0.000000618 -0.000019409 7 6 -0.000087273 0.000003656 0.000028497 8 6 -0.000093428 -0.000001599 0.000034021 9 1 -0.000000066 0.000000365 0.000000374 10 1 -0.000000733 0.000000262 0.000000453 11 1 -0.000000623 -0.000000227 0.000000437 12 1 -0.000000140 -0.000000411 0.000000343 13 1 0.000000850 0.000000312 -0.000000652 14 1 0.000002472 -0.000002823 -0.000002559 15 16 0.000056749 -0.000002467 -0.000051006 16 8 0.000006264 0.000000489 0.000001355 17 8 -0.000003099 0.000000996 -0.000007631 18 1 0.000007602 0.000002878 -0.000011860 19 1 0.000008245 -0.000001868 -0.000012956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093428 RMS 0.000026599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057305 RMS 0.000010910 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 --- -0.04402 0.00627 0.00687 0.00733 0.00832 Eigenvalues --- 0.00860 0.01092 0.01457 0.01670 0.01785 Eigenvalues --- 0.01819 0.02016 0.02148 0.02237 0.02328 Eigenvalues --- 0.02571 0.02861 0.03017 0.03305 0.03612 Eigenvalues --- 0.03715 0.04643 0.06636 0.07903 0.10298 Eigenvalues --- 0.10589 0.10924 0.11043 0.11049 0.11677 Eigenvalues --- 0.14803 0.14937 0.15915 0.22714 0.23372 Eigenvalues --- 0.25964 0.26191 0.26902 0.27069 0.27530 Eigenvalues --- 0.27990 0.30662 0.35424 0.39012 0.42928 Eigenvalues --- 0.49672 0.52179 0.55372 0.59042 0.63538 Eigenvalues --- 0.70278 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.53267 -0.52968 -0.28848 0.28783 -0.24127 D24 R21 R22 A29 R5 1 0.24061 -0.11530 -0.11436 0.10885 0.10327 RFO step: Lambda0=1.544827883D-07 Lambda=-3.59639991D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016412 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 -0.00002 0.00000 0.00010 0.00010 2.75870 R2 2.75387 -0.00002 0.00000 0.00003 0.00003 2.75391 R3 2.59710 0.00006 0.00000 -0.00007 -0.00007 2.59703 R4 2.75388 -0.00002 0.00000 0.00002 0.00002 2.75391 R5 2.59709 0.00006 0.00000 -0.00006 -0.00006 2.59703 R6 2.56043 0.00001 0.00000 -0.00001 -0.00001 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 -0.00002 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 0.00001 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R14 4.47381 -0.00004 0.00000 0.00100 0.00100 4.47481 R15 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R16 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R17 4.47396 -0.00004 0.00000 0.00082 0.00082 4.47478 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R19 2.69426 -0.00001 0.00000 -0.00004 -0.00004 2.69422 R20 2.69090 -0.00001 0.00000 -0.00005 -0.00005 2.69085 R21 4.68496 0.00000 0.00000 0.00030 0.00030 4.68526 R22 4.68504 0.00000 0.00000 0.00021 0.00021 4.68525 A1 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05910 A2 2.09104 0.00000 0.00000 0.00011 0.00011 2.09114 A3 2.11856 0.00000 0.00000 -0.00004 -0.00004 2.11851 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.09105 0.00000 0.00000 0.00009 0.00009 2.09114 A6 2.11855 0.00000 0.00000 -0.00004 -0.00004 2.11852 A7 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11515 0.00000 0.00000 0.00006 0.00006 2.11520 A20 1.59461 -0.00001 0.00000 -0.00020 -0.00020 1.59441 A21 2.16687 -0.00001 0.00000 0.00003 0.00003 2.16690 A22 1.97773 0.00001 0.00000 0.00015 0.00015 1.97788 A23 1.95088 0.00001 0.00000 0.00004 0.00004 1.95092 A24 2.11516 0.00000 0.00000 0.00005 0.00005 2.11520 A25 1.59457 -0.00001 0.00000 -0.00015 -0.00015 1.59442 A26 2.16689 -0.00001 0.00000 0.00000 0.00000 2.16689 A27 1.97769 0.00001 0.00000 0.00017 0.00017 1.97787 A28 1.95088 0.00001 0.00000 0.00004 0.00004 1.95091 A29 1.27917 0.00002 0.00000 -0.00017 -0.00017 1.27901 A30 1.86963 -0.00001 0.00000 -0.00021 -0.00021 1.86942 A31 1.98238 0.00000 0.00000 0.00003 0.00003 1.98241 A32 1.18680 0.00001 0.00000 -0.00017 -0.00017 1.18663 A33 1.86962 0.00000 0.00000 -0.00020 -0.00020 1.86942 A34 1.98233 0.00000 0.00000 0.00008 0.00008 1.98241 A35 1.18678 0.00001 0.00000 -0.00015 -0.00015 1.18663 A36 2.24392 0.00000 0.00000 0.00025 0.00025 2.24417 A37 1.47387 0.00000 0.00000 -0.00020 -0.00020 1.47367 A38 1.47387 0.00000 0.00000 -0.00020 -0.00020 1.47367 A39 2.43127 0.00000 0.00000 -0.00002 -0.00002 2.43125 A40 2.43120 0.00000 0.00000 0.00004 0.00004 2.43124 A41 0.91257 0.00000 0.00000 -0.00013 -0.00013 0.91244 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.96224 0.00000 0.00000 0.00019 0.00019 2.96243 D3 -2.96218 0.00000 0.00000 -0.00026 -0.00026 -2.96243 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.02536 0.00000 0.00000 -0.00002 -0.00002 0.02534 D6 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98460 0.00000 0.00000 0.00022 0.00022 2.98482 D8 -0.17418 0.00000 0.00000 0.00025 0.00025 -0.17393 D9 2.86129 0.00000 0.00000 0.00026 0.00026 2.86155 D10 0.79301 0.00000 0.00000 0.00020 0.00020 0.79321 D11 -0.64364 -0.00002 0.00000 0.00070 0.00070 -0.64294 D12 -0.09466 0.00000 0.00000 0.00002 0.00002 -0.09464 D13 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16298 D14 2.68359 -0.00002 0.00000 0.00047 0.00047 2.68406 D15 -0.02541 0.00000 0.00000 0.00006 0.00006 -0.02535 D16 3.13337 0.00000 0.00000 0.00003 0.00003 3.13340 D17 -2.98465 0.00000 0.00000 -0.00018 -0.00018 -2.98482 D18 0.17413 0.00000 0.00000 -0.00020 -0.00020 0.17393 D19 -2.86123 0.00000 0.00000 -0.00032 -0.00032 -2.86155 D20 -0.79302 0.00000 0.00000 -0.00019 -0.00019 -0.79321 D21 0.64357 0.00002 0.00000 -0.00062 -0.00062 0.64295 D22 0.09472 0.00000 0.00000 -0.00009 -0.00009 0.09464 D23 2.16294 0.00000 0.00000 0.00004 0.00004 2.16297 D24 -2.68366 0.00002 0.00000 -0.00039 -0.00039 -2.68405 D25 0.02605 0.00000 0.00000 -0.00004 -0.00004 0.02600 D26 -3.12064 0.00000 0.00000 -0.00004 -0.00004 -3.12068 D27 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13668 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02605 0.00000 0.00000 0.00004 0.00004 -0.02600 D34 3.13347 0.00000 0.00000 0.00002 0.00002 3.13348 D35 3.12064 0.00000 0.00000 0.00003 0.00003 3.12068 D36 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 -0.87963 -0.00001 0.00000 -0.00009 -0.00009 -0.87972 D38 -2.68164 -0.00001 0.00000 0.00012 0.00012 -2.68152 D39 1.02183 0.00000 0.00000 -0.00007 -0.00007 1.02176 D40 -1.34671 0.00000 0.00000 -0.00008 -0.00008 -1.34679 D41 -3.06222 0.00000 0.00000 -0.00010 -0.00010 -3.06232 D42 1.41895 0.00000 0.00000 0.00011 0.00011 1.41907 D43 -1.16077 0.00000 0.00000 -0.00008 -0.00008 -1.16084 D44 2.75388 0.00000 0.00000 -0.00008 -0.00008 2.75380 D45 0.87964 0.00001 0.00000 0.00009 0.00009 0.87972 D46 2.68165 0.00001 0.00000 -0.00013 -0.00013 2.68152 D47 -1.02189 0.00000 0.00000 0.00013 0.00013 -1.02177 D48 1.34673 0.00000 0.00000 0.00006 0.00006 1.34679 D49 3.06221 0.00000 0.00000 0.00011 0.00011 3.06232 D50 -1.41896 0.00000 0.00000 -0.00010 -0.00010 -1.41907 D51 1.16068 0.00000 0.00000 0.00015 0.00015 1.16083 D52 -2.75389 0.00000 0.00000 0.00009 0.00009 -2.75380 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy= 5.925969D-08 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 = 0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0001 ! ! 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) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3674 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3675 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.424 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4792 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8076 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3843 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9786 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8085 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.384 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4111 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1435 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4379 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6233 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7821 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5938 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7822 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.411 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1436 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.189 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3644 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1523 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3156 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.777 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1896 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.362 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3136 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.777 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2913 -DE/DX = 0.0 ! ! A30 A(7,15,16) 107.1217 -DE/DX = 0.0 ! ! A31 A(7,15,17) 113.5822 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.9984 -DE/DX = 0.0 ! ! A33 A(8,15,16) 107.1215 -DE/DX = 0.0 ! ! A34 A(8,15,17) 113.5789 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9976 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5672 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4465 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4466 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3017 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.2975 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.724 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7201 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4532 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5312 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0048 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9796 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.94 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4362 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8777 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4237 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9276 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7586 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4559 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5288 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0076 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9771 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9365 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4366 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8738 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4273 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9272 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7624 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4923 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.7996 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5347 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1734 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7196 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7184 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0006 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4923 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5345 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.7998 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1735 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.3991 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -153.6466 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 58.5464 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1609 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4524 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) 81.3001 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) -66.5069 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7858 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.3995 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 153.6474 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) -58.5501 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1619 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4515 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -81.3007 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 66.5019 -DE/DX = 0.0 ! ! D52 D(14,8,15,18) -157.7861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657414 0.731918 -0.642153 2 6 0 0.656243 -0.727861 -0.646681 3 6 0 1.801563 -1.414270 -0.062917 4 6 0 2.853599 -0.727092 0.443849 5 6 0 2.854770 0.720877 0.448314 6 6 0 1.803842 1.412864 -0.054190 7 6 0 -0.483638 1.417063 -0.984722 8 6 0 -0.485878 -1.409051 -0.993525 9 1 0 1.782929 -2.503995 -0.066421 10 1 0 3.720167 -1.236933 0.863620 11 1 0 3.722162 1.226718 0.871207 12 1 0 1.786967 2.502619 -0.050971 13 1 0 -0.599187 2.468723 -0.748623 14 1 0 -0.603141 -2.461952 -0.763908 15 16 0 -1.809318 0.000882 0.372397 16 8 0 -3.124756 0.003643 -0.177464 17 8 0 -1.419645 -0.003739 1.741996 18 1 0 -1.176472 1.099320 -1.758150 19 1 0 -1.178220 -1.085409 -1.764938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459786 0.000000 3 C 2.500143 1.457291 0.000000 4 C 2.851551 2.453086 1.354919 0.000000 5 C 2.453083 2.851557 2.435047 1.447976 0.000000 6 C 1.457287 2.500147 2.827148 2.435045 1.354919 7 C 1.374327 2.452406 3.753440 4.216084 3.699086 8 C 2.452412 1.374321 2.469503 3.699083 4.216090 9 H 3.474102 2.181921 1.089891 2.136374 3.437091 10 H 3.940074 3.453664 2.137980 1.089534 2.180461 11 H 3.453661 3.940080 3.396484 2.180461 1.089534 12 H 2.181919 3.474106 3.916935 3.437090 2.136375 13 H 2.146363 3.435789 4.616430 4.853551 4.051845 14 H 3.435786 2.146360 2.715074 4.051847 4.853558 15 S 2.765590 2.765606 3.902642 4.719941 4.719944 16 O 3.879578 3.879590 5.127594 6.054811 6.054813 17 O 3.246465 3.246451 3.952657 4.524272 4.524302 18 H 2.177973 2.816521 4.249781 4.942272 4.611140 19 H 2.816536 2.177979 3.447337 4.611149 4.942283 6 7 8 9 10 6 C 0.000000 7 C 2.469509 0.000000 8 C 3.753447 2.826128 0.000000 9 H 3.916934 4.621179 2.684382 0.000000 10 H 3.396483 5.303964 4.601024 2.494658 0.000000 11 H 2.137981 4.601029 5.303970 4.307899 2.463663 12 H 1.089891 2.684394 4.621189 5.006640 4.307899 13 H 2.715073 1.084013 3.887151 5.555880 5.915068 14 H 4.616434 3.887132 1.084009 2.486279 4.779174 15 S 3.902639 2.367439 2.367519 4.401273 5.687591 16 O 5.127590 3.102407 3.102473 5.512346 7.033908 17 O 3.952710 3.213998 3.214016 4.447262 5.358169 18 H 3.447326 1.085896 2.711733 4.960230 6.025680 19 H 4.249791 2.711743 1.085891 3.696721 5.561158 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 4.779172 2.486282 0.000000 14 H 5.915077 5.555885 4.930700 0.000000 15 S 5.687597 4.401272 2.968391 2.968434 0.000000 16 O 7.033912 5.512341 3.575100 3.575139 1.425739 17 O 5.358217 4.447350 3.604082 3.604032 1.423962 18 H 5.561148 3.696712 1.796571 3.741641 2.479172 19 H 6.025690 4.960239 3.741662 1.796565 2.479217 16 17 18 19 16 O 0.000000 17 O 2.567447 0.000000 18 H 2.737680 3.677893 0.000000 19 H 2.737721 3.677892 2.184741 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 0.656033 0.729899 -0.645261 2 6 0 0.656038 -0.729887 -0.645285 3 6 0 1.801614 -1.413569 -0.058827 4 6 0 2.852840 -0.723984 0.446347 5 6 0 2.852845 0.723992 0.446342 6 6 0 1.801616 1.413579 -0.058825 7 6 0 -0.485394 1.413064 -0.990519 8 6 0 -0.485359 -1.413064 -0.990599 9 1 0 1.783856 -2.503315 -0.058977 10 1 0 3.719604 -1.231829 0.868126 11 1 0 3.719617 1.231834 0.868109 12 1 0 1.783864 2.503325 -0.058979 13 1 0 -0.601908 2.465355 -0.757726 14 1 0 -0.601892 -2.465345 -0.757793 15 16 0 -1.810624 0.000012 0.370296 16 8 0 -3.125785 0.000017 -0.180233 17 8 0 -1.421641 -0.000068 1.740100 18 1 0 -1.177581 1.092378 -1.763312 19 1 0 -1.177570 -1.092363 -1.763357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056304 0.7011688 0.6546639 ********************************************************************** 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 -- -1.17910 -1.10953 -1.09177 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85899 -0.78218 -0.73674 -0.73126 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55499 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46680 -0.44362 -0.43516 -0.43167 Alpha occ. eigenvalues -- -0.41523 -0.39888 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02779 0.04679 Alpha virt. eigenvalues -- 0.08206 0.10202 0.13078 0.13407 0.14858 Alpha virt. eigenvalues -- 0.15967 0.16993 0.17579 0.18357 0.19660 Alpha virt. eigenvalues -- 0.19752 0.20190 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22059 0.28948 0.29287 Alpha virt. eigenvalues -- 0.30118 0.30204 0.33736 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09177 -1.03168 -0.99732 1 1 C 1S 0.06073 0.41306 -0.05961 -0.25015 -0.30071 2 1PX -0.02545 0.02942 -0.00348 0.18560 -0.00027 3 1PY -0.01005 -0.06037 0.00582 0.02709 -0.20439 4 1PZ 0.00350 0.03335 0.00416 0.06581 -0.01901 5 2 C 1S 0.06073 0.41306 -0.05961 -0.25016 0.30071 6 1PX -0.02545 0.02942 -0.00348 0.18560 0.00027 7 1PY 0.01005 0.06037 -0.00582 -0.02708 -0.20439 8 1PZ 0.00350 0.03336 0.00416 0.06581 0.01900 9 3 C 1S 0.01808 0.32669 -0.04905 0.17471 0.38236 10 1PX -0.00966 -0.01729 -0.00024 0.15217 -0.03733 11 1PY 0.00714 0.11649 -0.01666 0.06356 0.00332 12 1PZ -0.00276 -0.00815 0.00171 0.06940 -0.01754 13 4 C 1S 0.00849 0.29610 -0.04788 0.38780 0.17281 14 1PX -0.00570 -0.09896 0.01418 -0.03800 -0.07633 15 1PY 0.00162 0.04476 -0.00724 0.06444 -0.11991 16 1PZ -0.00227 -0.04782 0.00739 -0.01982 -0.03666 17 5 C 1S 0.00849 0.29610 -0.04788 0.38780 -0.17280 18 1PX -0.00570 -0.09896 0.01418 -0.03800 0.07633 19 1PY -0.00162 -0.04476 0.00724 -0.06444 -0.11991 20 1PZ -0.00227 -0.04782 0.00739 -0.01982 0.03666 21 6 C 1S 0.01808 0.32669 -0.04905 0.17472 -0.38235 22 1PX -0.00966 -0.01729 -0.00024 0.15217 0.03733 23 1PY -0.00714 -0.11649 0.01666 -0.06356 0.00332 24 1PZ -0.00276 -0.00815 0.00171 0.06940 0.01754 25 7 C 1S 0.06757 0.19939 -0.05041 -0.31638 -0.30271 26 1PX -0.00851 0.08854 0.00022 -0.05475 -0.09978 27 1PY -0.02726 -0.06520 0.01343 0.07967 -0.00186 28 1PZ 0.01850 0.02932 0.00669 -0.00866 -0.03425 29 8 C 1S 0.06757 0.19939 -0.05040 -0.31638 0.30271 30 1PX -0.00851 0.08854 0.00022 -0.05475 0.09978 31 1PY 0.02726 0.06520 -0.01343 -0.07967 -0.00186 32 1PZ 0.01850 0.02933 0.00669 -0.00867 0.03425 33 9 H 1S 0.00609 0.09958 -0.01540 0.04587 0.17474 34 10 H 1S 0.00150 0.08379 -0.01419 0.14412 0.06975 35 11 H 1S 0.00150 0.08379 -0.01419 0.14412 -0.06974 36 12 H 1S 0.00609 0.09958 -0.01540 0.04587 -0.17474 37 13 H 1S 0.02311 0.06508 -0.01686 -0.10628 -0.14078 38 14 H 1S 0.02311 0.06508 -0.01686 -0.10628 0.14078 39 15 S 1S 0.63388 -0.02781 -0.00741 -0.02253 0.00000 40 1PX -0.15138 0.12087 0.30237 -0.09628 0.00000 41 1PY -0.00001 0.00000 -0.00002 0.00000 -0.04858 42 1PZ 0.14321 0.00134 0.36658 0.07508 0.00000 43 1D 0 0.04150 0.00559 0.07702 0.00423 0.00000 44 1D+1 0.07302 -0.01520 -0.00927 0.01606 0.00000 45 1D-1 -0.00001 0.00000 -0.00001 0.00000 0.00367 46 1D+2 0.05204 -0.01261 -0.04378 0.00717 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00448 48 16 O 1S 0.42849 -0.15848 -0.57013 0.08784 0.00000 49 1PX 0.22788 -0.04870 -0.17946 0.00868 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 -0.01147 51 1PZ 0.12367 -0.03188 -0.04350 0.03047 0.00000 52 17 O 1S 0.44560 0.02135 0.58788 0.06702 0.00000 53 1PX -0.09694 0.01914 -0.02875 -0.02639 0.00000 54 1PY 0.00001 0.00000 0.00001 0.00000 -0.01149 55 1PZ -0.24613 -0.00875 -0.18226 -0.00626 0.00000 56 18 H 1S 0.03847 0.06966 -0.03631 -0.14305 -0.09385 57 19 H 1S 0.03847 0.06966 -0.03630 -0.14305 0.09385 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85899 -0.78218 -0.73674 -0.73126 1 1 C 1S 0.13117 -0.19813 -0.20637 -0.21137 -0.02950 2 1PX -0.15859 -0.21367 0.04186 -0.13353 0.03364 3 1PY 0.08664 0.07073 0.31042 -0.12608 -0.04757 4 1PZ -0.05862 -0.08255 0.03368 -0.06271 0.05932 5 2 C 1S -0.13117 -0.19812 -0.20637 0.21135 -0.02960 6 1PX 0.15859 -0.21367 0.04186 0.13355 0.03357 7 1PY 0.08665 -0.07074 -0.31042 -0.12606 0.04763 8 1PZ 0.05863 -0.08256 0.03367 0.06274 0.05929 9 3 C 1S 0.28200 -0.18677 0.29081 0.12657 0.03960 10 1PX 0.16702 0.14970 0.01805 -0.26166 0.01093 11 1PY 0.01298 -0.01754 -0.19785 -0.01172 0.01232 12 1PZ 0.07692 0.07987 0.01353 -0.13104 0.01559 13 4 C 1S 0.28035 0.29490 -0.10222 -0.24446 -0.03380 14 1PX -0.06408 0.15311 -0.10916 -0.06757 -0.05678 15 1PY -0.18572 0.11615 -0.20262 0.15084 -0.03128 16 1PZ -0.03183 0.07637 -0.05056 -0.03386 -0.02282 17 5 C 1S -0.28035 0.29491 -0.10223 0.24444 -0.03393 18 1PX 0.06408 0.15311 -0.10916 0.06754 -0.05682 19 1PY -0.18572 -0.11615 0.20262 0.15087 0.03121 20 1PZ 0.03184 0.07637 -0.05056 0.03384 -0.02284 21 6 C 1S -0.28200 -0.18677 0.29081 -0.12654 0.03967 22 1PX -0.16702 0.14970 0.01805 0.26167 0.01079 23 1PY 0.01298 0.01754 0.19785 -0.01173 -0.01231 24 1PZ -0.07691 0.07987 0.01353 0.13105 0.01553 25 7 C 1S 0.35981 0.28075 0.16835 0.24334 -0.08848 26 1PX 0.03076 -0.10644 -0.06147 -0.20060 -0.06994 27 1PY 0.00318 0.01004 0.17412 0.06880 -0.05509 28 1PZ 0.00221 -0.04932 -0.01180 -0.08757 0.04792 29 8 C 1S -0.35981 0.28075 0.16835 -0.24338 -0.08835 30 1PX -0.03076 -0.10644 -0.06147 0.20057 -0.07004 31 1PY 0.00318 -0.01004 -0.17412 0.06883 0.05504 32 1PZ -0.00222 -0.04932 -0.01180 0.08760 0.04786 33 9 H 1S 0.11675 -0.07302 0.24978 0.06684 0.00920 34 10 H 1S 0.13796 0.18815 -0.05357 -0.19402 -0.03996 35 11 H 1S -0.13796 0.18816 -0.05357 0.19400 -0.04006 36 12 H 1S -0.11676 -0.07302 0.24978 -0.06683 0.00923 37 13 H 1S 0.16444 0.13488 0.18087 0.15846 -0.06281 38 14 H 1S -0.16444 0.13488 0.18088 -0.15849 -0.06271 39 15 S 1S 0.00001 0.09489 0.00705 0.00013 0.50444 40 1PX 0.00001 0.08013 -0.00407 0.00002 0.06772 41 1PY 0.07005 0.00001 0.00000 0.09170 -0.00002 42 1PZ 0.00000 -0.07211 -0.00412 -0.00002 -0.05755 43 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 44 1D+1 0.00000 -0.01225 -0.00061 0.00000 -0.00938 45 1D-1 -0.00592 0.00000 0.00000 -0.00686 0.00000 46 1D+2 0.00000 -0.01094 -0.00658 0.00000 -0.00920 47 1D-2 0.00546 0.00000 0.00000 0.00141 0.00000 48 16 O 1S -0.00001 -0.12095 -0.02821 -0.00013 -0.49631 49 1PX 0.00000 0.02793 0.00616 0.00007 0.26852 50 1PY 0.02050 0.00000 0.00000 0.04509 -0.00001 51 1PZ 0.00000 -0.02672 -0.00337 0.00002 0.09312 52 17 O 1S 0.00000 -0.06148 0.00518 -0.00013 -0.49780 53 1PX 0.00000 0.01719 -0.00462 -0.00001 -0.05774 54 1PY 0.01827 0.00000 0.00000 0.03527 0.00001 55 1PZ 0.00000 -0.02299 0.00204 -0.00007 -0.28195 56 18 H 1S 0.14831 0.19271 0.08305 0.20661 -0.02101 57 19 H 1S -0.14831 0.19271 0.08305 -0.20663 -0.02090 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55499 -0.55255 1 1 C 1S 0.09116 -0.03621 0.20624 -0.06035 0.03531 2 1PX -0.15957 -0.11660 -0.15312 -0.21481 0.01687 3 1PY 0.08585 -0.24195 0.08107 0.06314 -0.00553 4 1PZ -0.04430 -0.09977 -0.06031 0.19816 0.06003 5 2 C 1S 0.09116 -0.03621 -0.20623 -0.06035 -0.03528 6 1PX -0.15958 -0.11660 0.15310 -0.21481 -0.01677 7 1PY -0.08585 0.24196 0.08107 -0.06316 -0.00548 8 1PZ -0.04430 -0.09976 0.06034 0.19812 -0.06010 9 3 C 1S 0.01674 0.07897 0.18146 -0.00934 -0.01519 10 1PX -0.04760 0.24749 -0.02734 0.03378 0.01267 11 1PY -0.28504 -0.10192 -0.21383 0.04461 -0.11440 12 1PZ -0.00990 0.10536 -0.01296 0.17776 -0.01117 13 4 C 1S 0.03379 -0.02859 -0.19132 0.01651 -0.00969 14 1PX 0.29618 -0.09771 -0.13514 -0.17973 0.05606 15 1PY -0.14654 -0.28805 0.08708 0.01946 -0.00556 16 1PZ 0.15052 -0.05454 -0.06541 0.03370 0.02081 17 5 C 1S 0.03379 -0.02859 0.19132 0.01650 0.00968 18 1PX 0.29618 -0.09770 0.13515 -0.17977 -0.05597 19 1PY 0.14654 0.28805 0.08708 -0.01946 -0.00553 20 1PZ 0.15052 -0.05455 0.06542 0.03369 -0.02081 21 6 C 1S 0.01674 0.07897 -0.18146 -0.00932 0.01520 22 1PX -0.04761 0.24750 0.02733 0.03378 -0.01269 23 1PY 0.28505 0.10192 -0.21383 -0.04464 -0.11438 24 1PZ -0.00990 0.10536 0.01297 0.17777 0.01109 25 7 C 1S -0.08110 -0.04421 -0.01266 0.00106 -0.04279 26 1PX 0.23816 -0.12632 0.26936 0.04881 -0.05438 27 1PY -0.09849 -0.28292 -0.21973 -0.03984 -0.10449 28 1PZ 0.12290 -0.14882 0.07474 0.26605 0.07996 29 8 C 1S -0.08110 -0.04421 0.01265 0.00108 0.04279 30 1PX 0.23816 -0.12633 -0.26935 0.04884 0.05435 31 1PY 0.09850 0.28291 -0.21973 0.03977 -0.10450 32 1PZ 0.12290 -0.14881 -0.07474 0.26601 -0.08007 33 9 H 1S 0.19062 0.09613 0.24197 -0.03786 0.07550 34 10 H 1S 0.25357 0.00759 -0.21499 -0.09177 0.03385 35 11 H 1S 0.25357 0.00760 0.21499 -0.09180 -0.03380 36 12 H 1S 0.19062 0.09614 -0.24197 -0.03787 -0.07548 37 13 H 1S -0.09785 -0.20748 -0.16447 0.00660 -0.07713 38 14 H 1S -0.09785 -0.20747 0.16447 0.00664 0.07712 39 15 S 1S 0.02245 -0.01769 0.00000 0.06091 -0.00001 40 1PX -0.01027 0.08501 0.00001 0.34067 -0.00007 41 1PY 0.00000 0.00000 -0.07821 0.00013 0.57667 42 1PZ 0.05240 -0.11611 0.00000 -0.06294 0.00003 43 1D 0 -0.00614 0.00691 0.00000 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46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06771 47 1D-2 0.00000 0.04654 48 16 O 1S 0.00000 0.00000 1.87420 49 1PX 0.00000 0.00000 0.00000 1.51498 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64459 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.63930 52 17 O 1S 0.00000 1.87482 53 1PX 0.00000 0.00000 1.66822 54 1PY 0.00000 0.00000 0.00000 1.63636 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.46469 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82430 57 19 H 1S 0.00000 0.82430 Gross orbital populations: 1 1 1 C 1S 1.08972 2 1PX 0.94269 3 1PY 0.95306 4 1PZ 0.96338 5 2 C 1S 1.08972 6 1PX 0.94269 7 1PY 0.95306 8 1PZ 0.96337 9 3 C 1S 1.11068 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00484 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99168 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99168 21 6 C 1S 1.11068 22 1PX 0.98471 23 1PY 1.07191 24 1PZ 1.00484 25 7 C 1S 1.13337 26 1PX 1.05873 27 1PY 1.13174 28 1PZ 1.08892 29 8 C 1S 1.13337 30 1PX 1.05873 31 1PY 1.13174 32 1PZ 1.08893 33 9 H 1S 0.84452 34 10 H 1S 0.84978 35 11 H 1S 0.84978 36 12 H 1S 0.84452 37 13 H 1S 0.83411 38 14 H 1S 0.83410 39 15 S 1S 1.80137 40 1PX 0.81599 41 1PY 0.75527 42 1PZ 0.80747 43 1D 0 0.10729 44 1D+1 0.20218 45 1D-1 0.05506 46 1D+2 0.06771 47 1D-2 0.04654 48 16 O 1S 1.87420 49 1PX 1.51498 50 1PY 1.64459 51 1PZ 1.63930 52 17 O 1S 1.87482 53 1PX 1.66822 54 1PY 1.63636 55 1PZ 1.46469 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948857 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948841 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125526 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412760 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412766 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849775 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844519 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834105 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834105 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.658885 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.673059 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644089 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824298 Mulliken charges: 1 1 C 0.051143 2 C 0.051159 3 C -0.172151 4 C -0.125524 5 C -0.125526 6 C -0.172149 7 C -0.412760 8 C -0.412766 9 H 0.155482 10 H 0.150225 11 H 0.150225 12 H 0.155481 13 H 0.165895 14 H 0.165895 15 S 1.341115 16 O -0.673059 17 O -0.644089 18 H 0.175703 19 H 0.175702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051143 2 C 0.051159 3 C -0.016669 4 C 0.024701 5 C 0.024699 6 C -0.016668 7 C -0.071163 8 C -0.071169 15 S 1.341115 16 O -0.673059 17 O -0.644089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2210 Y= 0.0002 Z= -1.9536 Tot= 3.7671 N-N= 3.377188173855D+02 E-N=-6.035361638603D+02 KE=-3.434142560254D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179105 -0.911302 2 O -1.109529 -1.101019 3 O -1.091766 -0.871250 4 O -1.031685 -1.024900 5 O -0.997317 -1.002859 6 O -0.910137 -0.910252 7 O -0.858989 -0.859484 8 O -0.782181 -0.777061 9 O -0.736739 -0.735602 10 O -0.731262 -0.607893 11 O -0.640868 -0.624415 12 O -0.619887 -0.575837 13 O -0.601191 -0.606854 14 O -0.554989 -0.472111 15 O -0.552546 -0.403017 16 O -0.541600 -0.426727 17 O -0.537169 -0.519996 18 O -0.532723 -0.426837 19 O -0.521934 -0.533845 20 O -0.512262 -0.481291 21 O -0.481905 -0.442133 22 O -0.466795 -0.448290 23 O -0.443621 -0.438844 24 O -0.435159 -0.269251 25 O -0.431671 -0.268670 26 O -0.415231 -0.381763 27 O -0.398878 -0.404854 28 O -0.329447 -0.296143 29 O -0.329434 -0.348216 30 V -0.054853 -0.293435 31 V -0.015591 -0.176958 32 V 0.016239 -0.263550 33 V 0.027793 -0.230499 34 V 0.046790 -0.097440 35 V 0.082058 -0.238585 36 V 0.102017 -0.037386 37 V 0.130779 -0.214224 38 V 0.134073 -0.206924 39 V 0.148578 -0.229262 40 V 0.159665 -0.196007 41 V 0.169928 -0.217947 42 V 0.175791 -0.197582 43 V 0.183567 -0.207583 44 V 0.196604 -0.235334 45 V 0.197519 -0.222749 46 V 0.201898 -0.240606 47 V 0.204243 -0.244186 48 V 0.208166 -0.268408 49 V 0.213880 -0.230502 50 V 0.215106 -0.230316 51 V 0.215322 -0.232423 52 V 0.220594 -0.224837 53 V 0.289484 -0.077463 54 V 0.292875 -0.123733 55 V 0.301183 -0.085552 56 V 0.302036 -0.106773 57 V 0.337364 -0.036214 Total kinetic energy from orbitals=-3.434142560254D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|GCF14|03-Mar-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6574135247,0 .7319180768,-0.6421528073|C,0.6562426588,-0.7278606943,-0.6466814926|C ,1.8015633857,-1.4142696457,-0.062917489|C,2.8535990036,-0.7270921329, 0.44384948|C,2.8547700316,0.7208767191,0.4483140746|C,1.80384183,1.412 8641938,-0.0541895557|C,-0.4836379871,1.4170628781,-0.9847221811|C,-0. 4858775109,-1.4090505408,-0.9935247928|H,1.7829288392,-2.5039953048,-0 .0664214151|H,3.7201669422,-1.2369327238,0.8636200281|H,3.7221624702,1 .2267178651,0.871207385|H,1.7869667101,2.502619452,-0.0509707851|H,-0. 5991871703,2.4687231359,-0.7486226614|H,-0.6031406469,-2.461951681,-0. 7639083629|S,-1.8093179626,0.0008817781,0.3723970403|O,-3.124756221,0. 0036433967,-0.1774635549|O,-1.4196452545,-0.0037392782,1.7419962902|H, -1.1764715846,1.0993200012,-1.7581500176|H,-1.178220058,-1.0854094954, -1.7649381827||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=2. 698e-009|RMSF=2.660e-005|Dipole=1.2668423,0.0014456,-0.7692303|PG=C01 [X(C8H8O2S1)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 14:10:43 2017. 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic opt to ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6574135247,0.7319180768,-0.6421528073 C,0,0.6562426588,-0.7278606943,-0.6466814926 C,0,1.8015633857,-1.4142696457,-0.062917489 C,0,2.8535990036,-0.7270921329,0.44384948 C,0,2.8547700316,0.7208767191,0.4483140746 C,0,1.80384183,1.4128641938,-0.0541895557 C,0,-0.4836379871,1.4170628781,-0.9847221811 C,0,-0.4858775109,-1.4090505408,-0.9935247928 H,0,1.7829288392,-2.5039953048,-0.0664214151 H,0,3.7201669422,-1.2369327238,0.8636200281 H,0,3.7221624702,1.2267178651,0.871207385 H,0,1.7869667101,2.502619452,-0.0509707851 H,0,-0.5991871703,2.4687231359,-0.7486226614 H,0,-0.6031406469,-2.461951681,-0.7639083629 S,0,-1.8093179626,0.0008817781,0.3723970403 O,0,-3.124756221,0.0036433967,-0.1774635549 O,0,-1.4196452545,-0.0037392782,1.7419962902 H,0,-1.1764715846,1.0993200012,-1.7581500176 H,0,-1.178220058,-1.0854094954,-1.7649381827 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) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3674 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3675 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.424 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4792 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4792 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9791 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8076 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3843 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9786 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8085 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.384 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4111 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1435 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4379 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6233 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7821 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5938 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7822 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6234 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.411 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1436 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4378 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.189 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3644 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.1523 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3156 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.777 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1896 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.362 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.1538 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3136 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.777 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2913 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 107.1217 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 113.5822 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 67.9984 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 107.1215 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 113.5789 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.9976 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5672 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 84.4465 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 84.4466 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 139.3017 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.2975 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2863 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0019 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.724 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7201 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4532 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5312 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0048 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9796 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.94 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4362 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -36.8777 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4237 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9276 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 153.7586 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4559 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5288 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0076 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9771 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9365 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4366 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8738 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4273 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9272 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.7624 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4923 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.7996 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5347 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1734 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0007 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7196 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7184 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0006 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4923 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5345 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.7998 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1735 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.3991 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -153.6466 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 58.5464 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -77.1609 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4524 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) 81.3001 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) -66.5069 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 157.7858 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.3995 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 153.6474 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) -58.5501 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 77.1619 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4515 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -81.3007 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 66.5019 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -157.7861 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 0.657414 0.731918 -0.642153 2 6 0 0.656243 -0.727861 -0.646681 3 6 0 1.801563 -1.414270 -0.062917 4 6 0 2.853599 -0.727092 0.443849 5 6 0 2.854770 0.720877 0.448314 6 6 0 1.803842 1.412864 -0.054190 7 6 0 -0.483638 1.417063 -0.984722 8 6 0 -0.485878 -1.409051 -0.993525 9 1 0 1.782929 -2.503995 -0.066421 10 1 0 3.720167 -1.236933 0.863620 11 1 0 3.722162 1.226718 0.871207 12 1 0 1.786967 2.502619 -0.050971 13 1 0 -0.599187 2.468723 -0.748623 14 1 0 -0.603141 -2.461952 -0.763908 15 16 0 -1.809318 0.000882 0.372397 16 8 0 -3.124756 0.003643 -0.177464 17 8 0 -1.419645 -0.003739 1.741996 18 1 0 -1.176472 1.099320 -1.758150 19 1 0 -1.178220 -1.085409 -1.764938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459786 0.000000 3 C 2.500143 1.457291 0.000000 4 C 2.851551 2.453086 1.354919 0.000000 5 C 2.453083 2.851557 2.435047 1.447976 0.000000 6 C 1.457287 2.500147 2.827148 2.435045 1.354919 7 C 1.374327 2.452406 3.753440 4.216084 3.699086 8 C 2.452412 1.374321 2.469503 3.699083 4.216090 9 H 3.474102 2.181921 1.089891 2.136374 3.437091 10 H 3.940074 3.453664 2.137980 1.089534 2.180461 11 H 3.453661 3.940080 3.396484 2.180461 1.089534 12 H 2.181919 3.474106 3.916935 3.437090 2.136375 13 H 2.146363 3.435789 4.616430 4.853551 4.051845 14 H 3.435786 2.146360 2.715074 4.051847 4.853558 15 S 2.765590 2.765606 3.902642 4.719941 4.719944 16 O 3.879578 3.879590 5.127594 6.054811 6.054813 17 O 3.246465 3.246451 3.952657 4.524272 4.524302 18 H 2.177973 2.816521 4.249781 4.942272 4.611140 19 H 2.816536 2.177979 3.447337 4.611149 4.942283 6 7 8 9 10 6 C 0.000000 7 C 2.469509 0.000000 8 C 3.753447 2.826128 0.000000 9 H 3.916934 4.621179 2.684382 0.000000 10 H 3.396483 5.303964 4.601024 2.494658 0.000000 11 H 2.137981 4.601029 5.303970 4.307899 2.463663 12 H 1.089891 2.684394 4.621189 5.006640 4.307899 13 H 2.715073 1.084013 3.887151 5.555880 5.915068 14 H 4.616434 3.887132 1.084009 2.486279 4.779174 15 S 3.902639 2.367439 2.367519 4.401273 5.687591 16 O 5.127590 3.102407 3.102473 5.512346 7.033908 17 O 3.952710 3.213998 3.214016 4.447262 5.358169 18 H 3.447326 1.085896 2.711733 4.960230 6.025680 19 H 4.249791 2.711743 1.085891 3.696721 5.561158 11 12 13 14 15 11 H 0.000000 12 H 2.494658 0.000000 13 H 4.779172 2.486282 0.000000 14 H 5.915077 5.555885 4.930700 0.000000 15 S 5.687597 4.401272 2.968391 2.968434 0.000000 16 O 7.033912 5.512341 3.575100 3.575139 1.425739 17 O 5.358217 4.447350 3.604082 3.604032 1.423962 18 H 5.561148 3.696712 1.796571 3.741641 2.479172 19 H 6.025690 4.960239 3.741662 1.796565 2.479217 16 17 18 19 16 O 0.000000 17 O 2.567447 0.000000 18 H 2.737680 3.677893 0.000000 19 H 2.737721 3.677892 2.184741 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 0.656033 0.729899 -0.645261 2 6 0 0.656038 -0.729887 -0.645285 3 6 0 1.801614 -1.413569 -0.058827 4 6 0 2.852840 -0.723984 0.446347 5 6 0 2.852845 0.723992 0.446342 6 6 0 1.801616 1.413579 -0.058825 7 6 0 -0.485394 1.413064 -0.990519 8 6 0 -0.485359 -1.413064 -0.990599 9 1 0 1.783856 -2.503315 -0.058977 10 1 0 3.719604 -1.231829 0.868126 11 1 0 3.719617 1.231834 0.868109 12 1 0 1.783864 2.503325 -0.058979 13 1 0 -0.601908 2.465355 -0.757726 14 1 0 -0.601892 -2.465345 -0.757793 15 16 0 -1.810624 0.000012 0.370296 16 8 0 -3.125785 0.000017 -0.180233 17 8 0 -1.421641 -0.000068 1.740100 18 1 0 -1.177581 1.092378 -1.763312 19 1 0 -1.177570 -1.092363 -1.763357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056304 0.7011688 0.6546639 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239723555931 1.379308777420 -1.219367367248 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 1.239731582085 -1.379287476247 -1.219410999902 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 3.404556337922 -2.671258696840 -0.111167037620 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 5.391086140638 -1.368131882344 0.843472826316 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 5.391096412573 1.368146598640 0.843464237239 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 3.404561327164 2.671277195001 -0.111163234943 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 -0.917262564309 2.670304396818 -1.871810322375 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 -0.917195482386 -2.670303565644 -1.871961161371 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 3.370999992015 -4.730580060503 -0.111449457156 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 7.029033643579 -2.327819499623 1.640520019679 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 7.029056948322 2.327829006021 1.640488515110 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 3.371014386897 4.730598811904 -0.111453682836 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 -1.137441506471 4.658845458461 -1.431893874410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.137411872816 -4.658827364709 -1.432020885199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.421582764588 0.000022482931 0.699758855843 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.906877434928 0.000033007884 -0.340591379554 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 -2.686512679662 -0.000128920914 3.288311903553 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 -2.225304811728 2.064295408959 -3.332176549961 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 -2.225285487386 -2.064266263993 -3.332261611273 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 337.7188173855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\chelotropic opt to ts.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) = 0.400167564419E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -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=5.66D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.75D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=9.00D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.69D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.75D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.55D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.99D-09 Max=4.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 110.00 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 -- -1.17910 -1.10953 -1.09177 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85899 -0.78218 -0.73674 -0.73126 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55499 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46680 -0.44362 -0.43516 -0.43167 Alpha occ. eigenvalues -- -0.41523 -0.39888 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02779 0.04679 Alpha virt. eigenvalues -- 0.08206 0.10202 0.13078 0.13407 0.14858 Alpha virt. eigenvalues -- 0.15967 0.16993 0.17579 0.18357 0.19660 Alpha virt. eigenvalues -- 0.19752 0.20190 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21511 0.21532 0.22059 0.28948 0.29287 Alpha virt. eigenvalues -- 0.30118 0.30204 0.33736 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09177 -1.03168 -0.99732 1 1 C 1S 0.06073 0.41306 -0.05961 -0.25015 -0.30071 2 1PX -0.02545 0.02942 -0.00348 0.18560 -0.00027 3 1PY -0.01005 -0.06037 0.00582 0.02709 -0.20439 4 1PZ 0.00350 0.03335 0.00416 0.06581 -0.01901 5 2 C 1S 0.06073 0.41306 -0.05961 -0.25016 0.30071 6 1PX -0.02545 0.02942 -0.00348 0.18560 0.00027 7 1PY 0.01005 0.06037 -0.00582 -0.02708 -0.20439 8 1PZ 0.00350 0.03336 0.00416 0.06581 0.01900 9 3 C 1S 0.01808 0.32669 -0.04905 0.17471 0.38236 10 1PX -0.00966 -0.01729 -0.00024 0.15217 -0.03733 11 1PY 0.00714 0.11649 -0.01666 0.06356 0.00332 12 1PZ -0.00276 -0.00815 0.00171 0.06940 -0.01754 13 4 C 1S 0.00849 0.29610 -0.04788 0.38780 0.17281 14 1PX -0.00570 -0.09896 0.01418 -0.03800 -0.07633 15 1PY 0.00162 0.04476 -0.00724 0.06444 -0.11991 16 1PZ -0.00227 -0.04782 0.00739 -0.01982 -0.03666 17 5 C 1S 0.00849 0.29610 -0.04788 0.38780 -0.17280 18 1PX -0.00570 -0.09896 0.01418 -0.03800 0.07633 19 1PY -0.00162 -0.04476 0.00724 -0.06444 -0.11991 20 1PZ -0.00227 -0.04782 0.00739 -0.01982 0.03666 21 6 C 1S 0.01808 0.32669 -0.04905 0.17472 -0.38235 22 1PX -0.00966 -0.01729 -0.00024 0.15217 0.03733 23 1PY -0.00714 -0.11649 0.01666 -0.06356 0.00332 24 1PZ -0.00276 -0.00815 0.00171 0.06940 0.01754 25 7 C 1S 0.06757 0.19939 -0.05041 -0.31638 -0.30271 26 1PX -0.00851 0.08854 0.00022 -0.05475 -0.09978 27 1PY -0.02726 -0.06520 0.01343 0.07967 -0.00186 28 1PZ 0.01850 0.02932 0.00669 -0.00866 -0.03425 29 8 C 1S 0.06757 0.19939 -0.05040 -0.31638 0.30271 30 1PX -0.00851 0.08854 0.00022 -0.05475 0.09978 31 1PY 0.02726 0.06520 -0.01343 -0.07967 -0.00186 32 1PZ 0.01850 0.02933 0.00669 -0.00867 0.03425 33 9 H 1S 0.00609 0.09958 -0.01540 0.04587 0.17474 34 10 H 1S 0.00150 0.08379 -0.01419 0.14412 0.06975 35 11 H 1S 0.00150 0.08379 -0.01419 0.14412 -0.06974 36 12 H 1S 0.00609 0.09958 -0.01540 0.04587 -0.17474 37 13 H 1S 0.02311 0.06508 -0.01686 -0.10628 -0.14078 38 14 H 1S 0.02311 0.06508 -0.01686 -0.10628 0.14078 39 15 S 1S 0.63388 -0.02781 -0.00741 -0.02253 0.00000 40 1PX -0.15138 0.12087 0.30237 -0.09628 0.00000 41 1PY -0.00001 0.00000 -0.00002 0.00000 -0.04858 42 1PZ 0.14321 0.00134 0.36658 0.07508 0.00000 43 1D 0 0.04150 0.00559 0.07702 0.00423 0.00000 44 1D+1 0.07302 -0.01520 -0.00927 0.01606 0.00000 45 1D-1 -0.00001 0.00000 -0.00001 0.00000 0.00367 46 1D+2 0.05204 -0.01261 -0.04378 0.00717 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00448 48 16 O 1S 0.42849 -0.15848 -0.57013 0.08784 0.00000 49 1PX 0.22788 -0.04870 -0.17946 0.00868 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 -0.01147 51 1PZ 0.12367 -0.03188 -0.04350 0.03047 0.00000 52 17 O 1S 0.44560 0.02135 0.58788 0.06702 0.00000 53 1PX -0.09694 0.01914 -0.02875 -0.02639 0.00000 54 1PY 0.00001 0.00000 0.00001 0.00000 -0.01149 55 1PZ -0.24613 -0.00875 -0.18226 -0.00626 0.00000 56 18 H 1S 0.03847 0.06966 -0.03631 -0.14305 -0.09385 57 19 H 1S 0.03847 0.06966 -0.03630 -0.14305 0.09385 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85899 -0.78218 -0.73674 -0.73126 1 1 C 1S 0.13117 -0.19813 -0.20637 -0.21137 -0.02950 2 1PX -0.15859 -0.21367 0.04186 -0.13353 0.03364 3 1PY 0.08664 0.07073 0.31042 -0.12608 -0.04757 4 1PZ -0.05862 -0.08255 0.03368 -0.06271 0.05932 5 2 C 1S -0.13117 -0.19812 -0.20637 0.21135 -0.02960 6 1PX 0.15859 -0.21367 0.04186 0.13355 0.03357 7 1PY 0.08665 -0.07074 -0.31042 -0.12606 0.04763 8 1PZ 0.05863 -0.08256 0.03367 0.06274 0.05929 9 3 C 1S 0.28200 -0.18677 0.29081 0.12657 0.03960 10 1PX 0.16702 0.14970 0.01805 -0.26166 0.01093 11 1PY 0.01298 -0.01754 -0.19785 -0.01172 0.01232 12 1PZ 0.07692 0.07987 0.01353 -0.13104 0.01559 13 4 C 1S 0.28035 0.29490 -0.10222 -0.24446 -0.03380 14 1PX -0.06408 0.15311 -0.10916 -0.06757 -0.05678 15 1PY -0.18572 0.11615 -0.20262 0.15084 -0.03128 16 1PZ -0.03183 0.07637 -0.05056 -0.03386 -0.02282 17 5 C 1S -0.28035 0.29491 -0.10223 0.24444 -0.03393 18 1PX 0.06408 0.15311 -0.10916 0.06754 -0.05682 19 1PY -0.18572 -0.11615 0.20262 0.15087 0.03121 20 1PZ 0.03184 0.07637 -0.05056 0.03384 -0.02284 21 6 C 1S -0.28200 -0.18677 0.29081 -0.12654 0.03967 22 1PX -0.16702 0.14970 0.01805 0.26167 0.01079 23 1PY 0.01298 0.01754 0.19785 -0.01173 -0.01231 24 1PZ -0.07691 0.07987 0.01353 0.13105 0.01553 25 7 C 1S 0.35981 0.28075 0.16835 0.24334 -0.08848 26 1PX 0.03076 -0.10644 -0.06147 -0.20060 -0.06994 27 1PY 0.00318 0.01004 0.17412 0.06880 -0.05509 28 1PZ 0.00221 -0.04932 -0.01180 -0.08757 0.04792 29 8 C 1S -0.35981 0.28075 0.16835 -0.24338 -0.08835 30 1PX -0.03076 -0.10644 -0.06147 0.20057 -0.07004 31 1PY 0.00318 -0.01004 -0.17412 0.06883 0.05504 32 1PZ -0.00222 -0.04932 -0.01180 0.08760 0.04786 33 9 H 1S 0.11675 -0.07302 0.24978 0.06684 0.00920 34 10 H 1S 0.13796 0.18815 -0.05357 -0.19402 -0.03996 35 11 H 1S -0.13796 0.18816 -0.05357 0.19400 -0.04006 36 12 H 1S -0.11676 -0.07302 0.24978 -0.06683 0.00923 37 13 H 1S 0.16444 0.13488 0.18087 0.15846 -0.06281 38 14 H 1S -0.16444 0.13488 0.18088 -0.15849 -0.06271 39 15 S 1S 0.00001 0.09489 0.00705 0.00013 0.50444 40 1PX 0.00001 0.08013 -0.00407 0.00002 0.06772 41 1PY 0.07005 0.00001 0.00000 0.09170 -0.00002 42 1PZ 0.00000 -0.07211 -0.00412 -0.00002 -0.05755 43 1D 0 0.00000 0.00158 0.00217 0.00000 -0.00670 44 1D+1 0.00000 -0.01225 -0.00061 0.00000 -0.00938 45 1D-1 -0.00592 0.00000 0.00000 -0.00686 0.00000 46 1D+2 0.00000 -0.01094 -0.00658 0.00000 -0.00920 47 1D-2 0.00546 0.00000 0.00000 0.00141 0.00000 48 16 O 1S -0.00001 -0.12095 -0.02821 -0.00013 -0.49631 49 1PX 0.00000 0.02793 0.00616 0.00007 0.26852 50 1PY 0.02050 0.00000 0.00000 0.04509 -0.00001 51 1PZ 0.00000 -0.02672 -0.00337 0.00002 0.09312 52 17 O 1S 0.00000 -0.06148 0.00518 -0.00013 -0.49780 53 1PX 0.00000 0.01719 -0.00462 -0.00001 -0.05774 54 1PY 0.01827 0.00000 0.00000 0.03527 0.00001 55 1PZ 0.00000 -0.02299 0.00204 -0.00007 -0.28195 56 18 H 1S 0.14831 0.19271 0.08305 0.20661 -0.02101 57 19 H 1S -0.14831 0.19271 0.08305 -0.20663 -0.02090 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55499 -0.55255 1 1 C 1S 0.09116 -0.03621 0.20624 -0.06035 0.03531 2 1PX -0.15957 -0.11660 -0.15312 -0.21481 0.01687 3 1PY 0.08585 -0.24195 0.08107 0.06314 -0.00553 4 1PZ -0.04430 -0.09977 -0.06031 0.19816 0.06003 5 2 C 1S 0.09116 -0.03621 -0.20623 -0.06035 -0.03528 6 1PX -0.15958 -0.11660 0.15310 -0.21481 -0.01677 7 1PY -0.08585 0.24196 0.08107 -0.06316 -0.00548 8 1PZ -0.04430 -0.09976 0.06034 0.19812 -0.06010 9 3 C 1S 0.01674 0.07897 0.18146 -0.00934 -0.01519 10 1PX -0.04760 0.24749 -0.02734 0.03378 0.01267 11 1PY -0.28504 -0.10192 -0.21383 0.04461 -0.11440 12 1PZ -0.00990 0.10536 -0.01296 0.17776 -0.01117 13 4 C 1S 0.03379 -0.02859 -0.19132 0.01651 -0.00969 14 1PX 0.29618 -0.09771 -0.13514 -0.17973 0.05606 15 1PY -0.14654 -0.28805 0.08708 0.01946 -0.00556 16 1PZ 0.15052 -0.05454 -0.06541 0.03370 0.02081 17 5 C 1S 0.03379 -0.02859 0.19132 0.01650 0.00968 18 1PX 0.29618 -0.09770 0.13515 -0.17977 -0.05597 19 1PY 0.14654 0.28805 0.08708 -0.01946 -0.00553 20 1PZ 0.15052 -0.05455 0.06542 0.03369 -0.02081 21 6 C 1S 0.01674 0.07897 -0.18146 -0.00932 0.01520 22 1PX -0.04761 0.24750 0.02733 0.03378 -0.01269 23 1PY 0.28505 0.10192 -0.21383 -0.04464 -0.11438 24 1PZ -0.00990 0.10536 0.01297 0.17777 0.01109 25 7 C 1S -0.08110 -0.04421 -0.01266 0.00106 -0.04279 26 1PX 0.23816 -0.12632 0.26936 0.04881 -0.05438 27 1PY -0.09849 -0.28292 -0.21973 -0.03984 -0.10449 28 1PZ 0.12290 -0.14882 0.07474 0.26605 0.07996 29 8 C 1S -0.08110 -0.04421 0.01265 0.00108 0.04279 30 1PX 0.23816 -0.12633 -0.26935 0.04884 0.05435 31 1PY 0.09850 0.28291 -0.21973 0.03977 -0.10450 32 1PZ 0.12290 -0.14881 -0.07474 0.26601 -0.08007 33 9 H 1S 0.19062 0.09613 0.24197 -0.03786 0.07550 34 10 H 1S 0.25357 0.00759 -0.21499 -0.09177 0.03385 35 11 H 1S 0.25357 0.00760 0.21499 -0.09180 -0.03380 36 12 H 1S 0.19062 0.09614 -0.24197 -0.03787 -0.07548 37 13 H 1S -0.09785 -0.20748 -0.16447 0.00660 -0.07713 38 14 H 1S -0.09785 -0.20747 0.16447 0.00664 0.07712 39 15 S 1S 0.02245 -0.01769 0.00000 0.06091 -0.00001 40 1PX -0.01027 0.08501 0.00001 0.34067 -0.00007 41 1PY 0.00000 0.00000 -0.07821 0.00013 0.57667 42 1PZ 0.05240 -0.11611 0.00000 -0.06294 0.00003 43 1D 0 -0.00614 0.00691 0.00000 0.01575 0.00000 44 1D+1 -0.00178 0.00397 0.00000 0.03652 -0.00001 45 1D-1 0.00000 0.00000 0.00011 0.00001 0.03168 46 1D+2 0.00765 -0.00208 0.00000 -0.01324 0.00001 47 1D-2 0.00000 0.00000 0.00736 -0.00001 -0.03646 48 16 O 1S 0.00108 0.04713 0.00001 0.25086 -0.00005 49 1PX -0.01096 -0.00072 0.00000 -0.22734 0.00005 50 1PY 0.00000 0.00000 -0.06709 0.00012 0.52591 51 1PZ 0.05001 -0.11842 0.00000 -0.28893 0.00007 52 17 O 1S -0.07532 0.11335 0.00000 -0.08086 0.00003 53 1PX -0.02533 0.09338 0.00000 0.27958 -0.00005 54 1PY 0.00000 -0.00001 -0.05244 0.00012 0.52313 55 1PZ -0.05547 0.07528 -0.00001 -0.23656 0.00010 56 18 H 1S -0.18429 0.16304 -0.11139 -0.14591 -0.00851 57 19 H 1S -0.18429 0.16304 0.11139 -0.14591 0.00857 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 1 1 C 1S -0.00990 -0.04518 -0.03334 -0.02227 -0.05426 2 1PX -0.14084 -0.18394 -0.21328 0.08031 0.03409 3 1PY 0.03830 0.01177 0.16579 0.02751 0.26650 4 1PZ -0.19173 -0.05701 -0.03139 0.10889 -0.14930 5 2 C 1S -0.00990 0.04519 -0.03334 0.02228 -0.05427 6 1PX -0.14083 0.18398 -0.21324 -0.08031 0.03409 7 1PY -0.03829 0.01181 -0.16579 0.02753 -0.26649 8 1PZ -0.19174 0.05704 -0.03139 -0.10885 -0.14932 9 3 C 1S -0.02029 0.05667 -0.01019 0.06306 0.04856 10 1PX 0.20061 0.02372 0.08525 0.07418 -0.08912 11 1PY 0.04796 0.44859 0.03095 -0.09151 -0.09199 12 1PZ 0.03035 -0.00967 0.08731 -0.00097 -0.17890 13 4 C 1S 0.02477 0.03353 0.03445 -0.05287 0.02400 14 1PX -0.15360 -0.24584 -0.18185 -0.08152 0.02144 15 1PY -0.04249 0.02369 0.07902 0.01503 0.33753 16 1PZ -0.12612 -0.12671 -0.04867 -0.05494 -0.11560 17 5 C 1S 0.02478 -0.03353 0.03444 0.05287 0.02400 18 1PX -0.15357 0.24588 -0.18181 0.08152 0.02146 19 1PY 0.04250 0.02370 -0.07902 0.01504 -0.33753 20 1PZ -0.12610 0.12673 -0.04865 0.05497 -0.11558 21 6 C 1S -0.02031 -0.05667 -0.01020 -0.06306 0.04855 22 1PX 0.20060 -0.02375 0.08524 -0.07419 -0.08914 23 1PY -0.04794 0.44859 -0.03088 -0.09152 0.09198 24 1PZ 0.03035 0.00966 0.08732 0.00099 -0.17890 25 7 C 1S 0.05295 -0.02350 0.01202 -0.03739 -0.03082 26 1PX 0.18493 0.12699 0.20328 0.07013 0.06662 27 1PY -0.01356 -0.05504 -0.09444 0.42033 -0.23919 28 1PZ -0.05434 0.10510 0.11681 0.28143 -0.17062 29 8 C 1S 0.05296 0.02350 0.01202 0.03739 -0.03081 30 1PX 0.18490 -0.12704 0.20326 -0.07015 0.06662 31 1PY 0.01362 -0.05506 0.09441 0.42032 0.23921 32 1PZ -0.05438 -0.10511 0.11681 -0.28139 -0.17063 33 9 H 1S -0.04897 -0.29411 -0.03151 0.09095 0.09252 34 10 H 1S -0.09836 -0.16702 -0.12999 -0.09915 -0.12604 35 11 H 1S -0.09833 0.16705 -0.12997 0.09917 -0.12601 36 12 H 1S -0.04896 0.29412 -0.03146 -0.09096 0.09252 37 13 H 1S -0.00557 -0.03550 -0.06100 0.31152 -0.21917 38 14 H 1S -0.00561 0.03552 -0.06098 -0.31151 -0.21919 39 15 S 1S -0.07985 0.00000 -0.00601 0.00001 0.03612 40 1PX -0.13645 0.00001 -0.19367 0.00001 0.12167 41 1PY 0.00001 0.11491 0.00001 0.03291 0.00001 42 1PZ 0.35766 0.00000 -0.17267 -0.00003 -0.03181 43 1D 0 0.01792 0.00000 -0.05811 0.00000 0.03502 44 1D+1 -0.07111 0.00000 -0.00349 0.00001 0.03546 45 1D-1 0.00000 0.01124 0.00000 0.01412 0.00000 46 1D+2 -0.01191 0.00000 0.03435 0.00000 -0.00832 47 1D-2 0.00000 -0.00573 0.00000 -0.00164 0.00000 48 16 O 1S 0.08223 0.00001 -0.23862 -0.00001 0.06654 49 1PX -0.32938 -0.00001 0.39088 0.00003 -0.04166 50 1PY 0.00001 0.10447 0.00001 0.01911 0.00001 51 1PZ 0.29998 -0.00001 0.13845 -0.00002 -0.18711 52 17 O 1S -0.23908 0.00000 0.22771 0.00002 -0.03845 53 1PX -0.35537 0.00001 0.00589 0.00003 0.10512 54 1PY 0.00005 0.12181 -0.00002 0.05723 0.00002 55 1PZ -0.23680 -0.00001 0.42029 0.00003 -0.15285 56 18 H 1S -0.04708 -0.10700 -0.12580 -0.26479 0.10448 57 19 H 1S -0.04704 0.10703 -0.12579 0.26478 0.10450 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46680 -0.44362 -0.43516 -0.43167 1 1 C 1S -0.02590 -0.06079 0.00371 0.00077 -0.00922 2 1PX -0.06096 -0.29147 -0.08217 0.02093 0.02608 3 1PY -0.00751 -0.03722 -0.33870 -0.00027 0.05386 4 1PZ 0.22927 -0.04414 -0.04627 0.00065 0.01138 5 2 C 1S -0.02589 0.06079 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0.84978 36 12 H 1S 0.84452 37 13 H 1S 0.83411 38 14 H 1S 0.83410 39 15 S 1S 1.80137 40 1PX 0.81599 41 1PY 0.75527 42 1PZ 0.80747 43 1D 0 0.10729 44 1D+1 0.20218 45 1D-1 0.05506 46 1D+2 0.06771 47 1D-2 0.04654 48 16 O 1S 1.87420 49 1PX 1.51498 50 1PY 1.64459 51 1PZ 1.63930 52 17 O 1S 1.87482 53 1PX 1.66822 54 1PY 1.63636 55 1PZ 1.46469 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948857 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948841 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125526 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412760 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412766 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849775 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844519 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834105 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834105 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.658885 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.673059 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644089 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824298 Mulliken charges: 1 1 C 0.051143 2 C 0.051159 3 C -0.172151 4 C -0.125524 5 C -0.125526 6 C -0.172149 7 C -0.412760 8 C -0.412766 9 H 0.155482 10 H 0.150225 11 H 0.150225 12 H 0.155481 13 H 0.165895 14 H 0.165895 15 S 1.341115 16 O -0.673059 17 O -0.644089 18 H 0.175703 19 H 0.175702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051143 2 C 0.051159 3 C -0.016669 4 C 0.024701 5 C 0.024699 6 C -0.016668 7 C -0.071163 8 C -0.071169 15 S 1.341115 16 O -0.673059 17 O -0.644089 APT charges: 1 1 C -0.082409 2 C -0.082352 3 C -0.166308 4 C -0.161671 5 C -0.161685 6 C -0.166295 7 C -0.263959 8 C -0.263991 9 H 0.179001 10 H 0.190470 11 H 0.190471 12 H 0.179000 13 H 0.220227 14 H 0.220223 15 S 1.672155 16 O -0.956481 17 O -0.792728 18 H 0.123135 19 H 0.123139 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082409 2 C -0.082352 3 C 0.012693 4 C 0.028799 5 C 0.028786 6 C 0.012704 7 C 0.079403 8 C 0.079372 15 S 1.672155 16 O -0.956481 17 O -0.792728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2210 Y= 0.0002 Z= -1.9536 Tot= 3.7671 N-N= 3.377188173855D+02 E-N=-6.035361638658D+02 KE=-3.434142560141D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179105 -0.911302 2 O -1.109529 -1.101019 3 O -1.091766 -0.871250 4 O -1.031685 -1.024900 5 O -0.997317 -1.002859 6 O -0.910137 -0.910252 7 O -0.858989 -0.859484 8 O -0.782181 -0.777061 9 O -0.736739 -0.735602 10 O -0.731262 -0.607893 11 O -0.640868 -0.624415 12 O -0.619887 -0.575837 13 O -0.601191 -0.606854 14 O -0.554989 -0.472111 15 O -0.552546 -0.403017 16 O -0.541600 -0.426727 17 O -0.537169 -0.519996 18 O -0.532723 -0.426837 19 O -0.521934 -0.533845 20 O -0.512262 -0.481291 21 O -0.481905 -0.442133 22 O -0.466795 -0.448290 23 O -0.443621 -0.438844 24 O -0.435159 -0.269251 25 O -0.431671 -0.268670 26 O -0.415231 -0.381763 27 O -0.398878 -0.404854 28 O -0.329447 -0.296143 29 O -0.329434 -0.348216 30 V -0.054853 -0.293435 31 V -0.015591 -0.176958 32 V 0.016239 -0.263550 33 V 0.027793 -0.230499 34 V 0.046790 -0.097440 35 V 0.082058 -0.238585 36 V 0.102017 -0.037386 37 V 0.130779 -0.214224 38 V 0.134073 -0.206924 39 V 0.148578 -0.229262 40 V 0.159665 -0.196007 41 V 0.169928 -0.217947 42 V 0.175791 -0.197582 43 V 0.183567 -0.207583 44 V 0.196604 -0.235334 45 V 0.197519 -0.222749 46 V 0.201898 -0.240606 47 V 0.204243 -0.244186 48 V 0.208166 -0.268408 49 V 0.213880 -0.230502 50 V 0.215106 -0.230316 51 V 0.215322 -0.232423 52 V 0.220594 -0.224837 53 V 0.289484 -0.077463 54 V 0.292875 -0.123733 55 V 0.301183 -0.085552 56 V 0.302036 -0.106773 57 V 0.337364 -0.036214 Total kinetic energy from orbitals=-3.434142560141D+01 Exact polarizability: 160.851 -0.002 107.364 19.701 0.001 61.773 Approx polarizability: 131.127 0.000 83.363 27.229 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 --- -488.0637 -1.1930 -0.1533 -0.0181 1.0255 1.6509 Low frequencies --- 2.9879 73.6860 77.8843 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2131531 77.4850095 29.4621971 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 -- -488.0637 73.6860 77.8843 Red. masses -- 5.9742 7.6296 6.2066 Frc consts -- 0.8385 0.0244 0.0222 IR Inten -- 10.3605 3.4718 1.5877 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 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 -0.03 -0.02 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 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 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 -- 98.0985 150.0844 165.4708 Red. masses -- 6.5279 10.1398 4.0914 Frc consts -- 0.0370 0.1346 0.0660 IR Inten -- 4.4835 5.0080 16.3397 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 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 16 8 0.00 0.45 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 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.18 19 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.18 7 8 9 A A A Frequencies -- 227.7201 241.6676 287.7534 Red. masses -- 5.2891 13.2757 3.8446 Frc consts -- 0.1616 0.4568 0.1876 IR Inten -- 5.2428 84.1887 24.8681 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 -0.14 -0.15 0.19 -0.01 0.13 0.18 8 6 -0.04 -0.05 -0.03 0.14 -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 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 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 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 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 -- 366.3302 410.2061 442.5561 Red. masses -- 3.6341 2.5425 2.6360 Frc consts -- 0.2873 0.2521 0.3042 IR Inten -- 43.5253 0.5051 0.9911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.04 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 -0.09 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.09 -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 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 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 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 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 -- 449.3361 486.3867 558.3762 Red. masses -- 2.9850 4.8335 6.7786 Frc consts -- 0.3551 0.6737 1.2452 IR Inten -- 47.1585 0.3628 1.1524 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 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 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 -- 708.2495 729.6161 741.4877 Red. masses -- 3.1368 1.1334 1.0746 Frc consts -- 0.9271 0.3555 0.3481 IR Inten -- 0.0288 3.3445 0.0050 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 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 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 0.16 -0.06 -0.12 0.27 0.15 -0.31 -0.28 -0.17 0.34 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 -- 813.0235 820.6383 859.5710 Red. masses -- 1.2593 5.6160 2.7360 Frc consts -- 0.4904 2.2283 1.1911 IR Inten -- 74.0192 2.3817 6.3414 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 -0.01 11 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 -0.01 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 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 -- 894.3088 944.5124 955.8864 Red. masses -- 1.4648 1.5137 1.6195 Frc consts -- 0.6902 0.7956 0.8718 IR Inten -- 1.1325 5.6629 7.1975 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 -0.11 0.02 -0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 0.31 0.05 0.20 0.33 0.06 0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 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 0.14 -0.08 -0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 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 -- 956.6312 976.1775 985.6469 Red. masses -- 1.6696 2.8944 1.6946 Frc consts -- 0.9002 1.6251 0.9700 IR Inten -- 21.5158 194.7748 0.0186 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 -0.05 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 0.05 -0.05 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 -0.19 0.01 0.31 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 0.31 -0.15 0.01 0.33 13 1 0.18 0.05 -0.08 -0.02 -0.15 0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 -0.06 0.00 -0.02 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 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 0.03 0.22 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 19 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.0562 1049.1319 1103.4973 Red. masses -- 1.7345 1.1964 1.8018 Frc consts -- 1.0738 0.7758 1.2927 IR Inten -- 38.6415 2.1906 3.3134 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 0.25 0.15 -0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 14 1 0.25 -0.15 -0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 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 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 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 -- 1165.0134 1193.3521 1223.1149 Red. masses -- 1.3487 1.0584 17.7476 Frc consts -- 1.0786 0.8880 15.6432 IR Inten -- 11.2389 1.5547 220.8716 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 0.01 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 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 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 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 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 -- 1268.8072 1304.6809 1314.0716 Red. masses -- 1.3217 1.1455 1.1770 Frc consts -- 1.2537 1.1489 1.1975 IR Inten -- 0.0136 13.4260 56.1546 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 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 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 -- 1354.7697 1381.9157 1449.3064 Red. masses -- 2.0059 1.9508 6.6458 Frc consts -- 2.1691 2.1950 8.2247 IR Inten -- 0.1103 1.9274 28.8507 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 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 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 -- 1532.1037 1640.5236 1651.8604 Red. masses -- 7.0030 9.5782 9.8626 Frc consts -- 9.6853 15.1879 15.8557 IR Inten -- 73.6472 3.5724 2.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.02 0.04 -0.09 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 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 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 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 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 -- 1729.2591 2698.7215 2702.1227 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8921 4.6943 4.7117 IR Inten -- 0.4872 17.2495 90.1120 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 0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 14 1 -0.01 0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 -0.39 -0.15 -0.43 -0.38 -0.14 -0.41 19 1 0.01 0.00 -0.02 0.39 -0.15 0.42 -0.38 0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0368 2748.4221 2753.7119 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4133 53.1632 58.9318 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 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 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 -- 2761.0099 2761.6566 2770.5803 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1181 249.3112 21.1222 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 -0.35 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 -0.07 0.56 0.12 0.03 -0.22 -0.05 -0.06 0.52 0.12 14 1 0.07 0.55 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 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 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.837392573.903942756.74464 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00000 Z -0.02125 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) 0.09625 0.03365 0.03142 Rotational constants (GHZ): 2.00563 0.70117 0.65466 1 imaginary frequencies ignored. Zero-point vibrational energy 345409.9 (Joules/Mol) 82.55496 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.02 112.06 141.14 215.94 238.08 (Kelvin) 327.64 347.71 414.01 527.07 590.19 636.74 646.49 699.80 803.38 1019.01 1049.75 1066.83 1169.76 1180.71 1236.73 1286.71 1358.94 1375.31 1376.38 1404.50 1418.12 1474.83 1509.46 1587.68 1676.19 1716.97 1759.79 1825.53 1877.14 1890.65 1949.21 1988.27 2085.23 2204.35 2360.34 2376.66 2488.02 3882.85 3887.75 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131560 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095067 Sum of electronic and zero-point Energies= 0.135561 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.331 100.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.369 29.262 Vibration 1 0.599 1.966 4.052 Vibration 2 0.599 1.964 3.944 Vibration 3 0.604 1.951 3.492 Vibration 4 0.618 1.903 2.671 Vibration 5 0.624 1.885 2.486 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.791 Vibration 8 0.685 1.696 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 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 0.187218D-43 -43.727651 -100.686638 Total V=0 0.610210D+17 16.785479 38.649994 Vib (Bot) 0.241775D-57 -57.616588 -132.667097 Vib (Bot) 1 0.279751D+01 0.446771 1.028729 Vib (Bot) 2 0.264508D+01 0.422439 0.972701 Vib (Bot) 3 0.209282D+01 0.320732 0.738512 Vib (Bot) 4 0.135100D+01 0.130656 0.300846 Vib (Bot) 5 0.121967D+01 0.086243 0.198582 Vib (Bot) 6 0.865773D+00 -0.062596 -0.144132 Vib (Bot) 7 0.810748D+00 -0.091114 -0.209798 Vib (Bot) 8 0.665385D+00 -0.176927 -0.407389 Vib (Bot) 9 0.498222D+00 -0.302577 -0.696710 Vib (Bot) 10 0.431234D+00 -0.365287 -0.841104 Vib (Bot) 11 0.389824D+00 -0.409132 -0.942060 Vib (Bot) 12 0.381851D+00 -0.418106 -0.962724 Vib (Bot) 13 0.341967D+00 -0.466016 -1.073042 Vib (Bot) 14 0.278787D+00 -0.554727 -1.277307 Vib (V=0) 0.788029D+03 2.896542 6.669534 Vib (V=0) 1 0.334184D+01 0.523985 1.206521 Vib (V=0) 2 0.319192D+01 0.504052 1.160623 Vib (V=0) 3 0.265172D+01 0.423528 0.975208 Vib (V=0) 4 0.194056D+01 0.287926 0.662975 Vib (V=0) 5 0.181818D+01 0.259637 0.597836 Vib (V=0) 6 0.149978D+01 0.176028 0.405320 Vib (V=0) 7 0.145253D+01 0.162125 0.373306 Vib (V=0) 8 0.133231D+01 0.124605 0.286913 Vib (V=0) 9 0.120585D+01 0.081293 0.187185 Vib (V=0) 10 0.116027D+01 0.064561 0.148657 Vib (V=0) 11 0.113401D+01 0.054615 0.125756 Vib (V=0) 12 0.112913D+01 0.052746 0.121452 Vib (V=0) 13 0.110576D+01 0.043660 0.100530 Vib (V=0) 14 0.107247D+01 0.030385 0.069965 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904530D+06 5.956423 13.715171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059581 -0.000040002 0.000024197 2 6 0.000063450 0.000040216 0.000026193 3 6 -0.000022821 -0.000000311 -0.000020820 4 6 0.000012871 0.000025663 0.000005691 5 6 0.000012292 -0.000025747 0.000005329 6 6 -0.000022194 0.000000618 -0.000019409 7 6 -0.000087273 0.000003656 0.000028497 8 6 -0.000093428 -0.000001599 0.000034021 9 1 -0.000000066 0.000000365 0.000000374 10 1 -0.000000733 0.000000262 0.000000453 11 1 -0.000000623 -0.000000227 0.000000437 12 1 -0.000000140 -0.000000411 0.000000343 13 1 0.000000850 0.000000312 -0.000000652 14 1 0.000002472 -0.000002823 -0.000002559 15 16 0.000056748 -0.000002469 -0.000051005 16 8 0.000006264 0.000000490 0.000001355 17 8 -0.000003099 0.000000996 -0.000007631 18 1 0.000007603 0.000002878 -0.000011860 19 1 0.000008245 -0.000001868 -0.000012956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093428 RMS 0.000026599 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057305 RMS 0.000010910 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 --- -0.04124 0.00611 0.00669 0.00731 0.00845 Eigenvalues --- 0.00852 0.01085 0.01491 0.01656 0.01708 Eigenvalues --- 0.01808 0.02000 0.02114 0.02234 0.02323 Eigenvalues --- 0.02566 0.02862 0.03017 0.03284 0.03591 Eigenvalues --- 0.03696 0.04574 0.06617 0.07902 0.10306 Eigenvalues --- 0.10519 0.10922 0.11042 0.11049 0.11631 Eigenvalues --- 0.14792 0.14917 0.15917 0.22736 0.23390 Eigenvalues --- 0.25951 0.26188 0.26915 0.27073 0.27523 Eigenvalues --- 0.27988 0.30575 0.35666 0.38933 0.42782 Eigenvalues --- 0.49744 0.52273 0.55771 0.59516 0.63729 Eigenvalues --- 0.70386 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52921 -0.52917 -0.29133 0.29131 -0.24289 D24 R22 R21 A29 R3 1 0.24288 -0.11436 -0.11435 0.10815 0.09911 Angle between quadratic step and forces= 119.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017362 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 -0.00002 0.00000 0.00010 0.00010 2.75870 R2 2.75387 -0.00002 0.00000 0.00003 0.00003 2.75391 R3 2.59710 0.00006 0.00000 -0.00007 -0.00007 2.59703 R4 2.75388 -0.00002 0.00000 0.00003 0.00003 2.75391 R5 2.59709 0.00006 0.00000 -0.00006 -0.00006 2.59703 R6 2.56043 0.00001 0.00000 -0.00001 -0.00001 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 -0.00002 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56043 0.00001 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R14 4.47381 -0.00004 0.00000 0.00102 0.00102 4.47484 R15 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R16 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R17 4.47396 -0.00004 0.00000 0.00087 0.00087 4.47483 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69426 -0.00001 0.00000 -0.00004 -0.00004 2.69421 R20 2.69090 -0.00001 0.00000 -0.00005 -0.00005 2.69085 R21 4.68496 0.00000 0.00000 0.00031 0.00031 4.68526 R22 4.68504 0.00000 0.00000 0.00022 0.00022 4.68526 A1 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05910 A2 2.09104 0.00000 0.00000 0.00011 0.00011 2.09115 A3 2.11856 0.00000 0.00000 -0.00004 -0.00004 2.11851 A4 2.05911 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.09105 0.00000 0.00000 0.00009 0.00009 2.09115 A6 2.11855 0.00000 0.00000 -0.00004 -0.00004 2.11851 A7 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A8 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A17 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11515 0.00000 0.00000 0.00006 0.00006 2.11521 A20 1.59461 -0.00001 0.00000 -0.00021 -0.00021 1.59440 A21 2.16687 -0.00001 0.00000 0.00003 0.00003 2.16689 A22 1.97773 0.00001 0.00000 0.00015 0.00015 1.97789 A23 1.95088 0.00001 0.00000 0.00004 0.00004 1.95092 A24 2.11516 0.00000 0.00000 0.00005 0.00005 2.11521 A25 1.59457 -0.00001 0.00000 -0.00016 -0.00016 1.59440 A26 2.16689 -0.00001 0.00000 0.00000 0.00000 2.16689 A27 1.97769 0.00001 0.00000 0.00019 0.00019 1.97789 A28 1.95088 0.00001 0.00000 0.00004 0.00004 1.95092 A29 1.27917 0.00002 0.00000 -0.00018 -0.00018 1.27900 A30 1.86963 -0.00001 0.00000 -0.00022 -0.00022 1.86940 A31 1.98238 0.00000 0.00000 0.00003 0.00003 1.98242 A32 1.18680 0.00001 0.00000 -0.00018 -0.00018 1.18662 A33 1.86962 0.00000 0.00000 -0.00022 -0.00022 1.86940 A34 1.98233 0.00000 0.00000 0.00009 0.00009 1.98242 A35 1.18678 0.00001 0.00000 -0.00016 -0.00016 1.18662 A36 2.24392 0.00000 0.00000 0.00027 0.00027 2.24419 A37 1.47387 0.00000 0.00000 -0.00021 -0.00021 1.47366 A38 1.47387 0.00000 0.00000 -0.00021 -0.00021 1.47366 A39 2.43127 0.00000 0.00000 -0.00002 -0.00002 2.43125 A40 2.43120 0.00000 0.00000 0.00005 0.00005 2.43125 A41 0.91257 0.00000 0.00000 -0.00014 -0.00014 0.91243 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.96224 0.00000 0.00000 0.00020 0.00020 2.96244 D3 -2.96218 0.00000 0.00000 -0.00027 -0.00027 -2.96244 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.02536 0.00000 0.00000 -0.00002 -0.00002 0.02534 D6 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98460 0.00000 0.00000 0.00023 0.00023 2.98483 D8 -0.17418 0.00000 0.00000 0.00026 0.00026 -0.17392 D9 2.86129 0.00000 0.00000 0.00028 0.00028 2.86157 D10 0.79301 0.00000 0.00000 0.00021 0.00021 0.79322 D11 -0.64364 -0.00002 0.00000 0.00073 0.00073 -0.64290 D12 -0.09466 0.00000 0.00000 0.00003 0.00003 -0.09463 D13 -2.16294 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D14 2.68359 -0.00002 0.00000 0.00049 0.00049 2.68408 D15 -0.02541 0.00000 0.00000 0.00007 0.00007 -0.02534 D16 3.13337 0.00000 0.00000 0.00004 0.00004 3.13341 D17 -2.98465 0.00000 0.00000 -0.00018 -0.00018 -2.98483 D18 0.17413 0.00000 0.00000 -0.00021 -0.00021 0.17392 D19 -2.86123 0.00000 0.00000 -0.00034 -0.00034 -2.86157 D20 -0.79302 0.00000 0.00000 -0.00020 -0.00020 -0.79322 D21 0.64357 0.00002 0.00000 -0.00066 -0.00066 0.64290 D22 0.09472 0.00000 0.00000 -0.00010 -0.00010 0.09463 D23 2.16294 0.00000 0.00000 0.00004 0.00004 2.16298 D24 -2.68366 0.00002 0.00000 -0.00042 -0.00042 -2.68408 D25 0.02605 0.00000 0.00000 -0.00004 -0.00004 0.02600 D26 -3.12064 0.00000 0.00000 -0.00004 -0.00004 -3.12068 D27 -3.13347 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13668 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02605 0.00000 0.00000 0.00004 0.00004 -0.02600 D34 3.13347 0.00000 0.00000 0.00002 0.00002 3.13348 D35 3.12064 0.00000 0.00000 0.00003 0.00003 3.12068 D36 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 -0.87963 -0.00001 0.00000 -0.00010 -0.00010 -0.87973 D38 -2.68164 -0.00001 0.00000 0.00012 0.00012 -2.68152 D39 1.02183 0.00000 0.00000 -0.00007 -0.00007 1.02176 D40 -1.34671 0.00000 0.00000 -0.00009 -0.00009 -1.34680 D41 -3.06222 0.00000 0.00000 -0.00011 -0.00011 -3.06233 D42 1.41895 0.00000 0.00000 0.00012 0.00012 1.41907 D43 -1.16077 0.00000 0.00000 -0.00008 -0.00008 -1.16084 D44 2.75388 0.00000 0.00000 -0.00009 -0.00009 2.75379 D45 0.87964 0.00001 0.00000 0.00009 0.00009 0.87973 D46 2.68165 0.00001 0.00000 -0.00014 -0.00014 2.68152 D47 -1.02189 0.00000 0.00000 0.00014 0.00014 -1.02176 D48 1.34673 0.00000 0.00000 0.00007 0.00007 1.34680 D49 3.06221 0.00000 0.00000 0.00012 0.00012 3.06233 D50 -1.41896 0.00000 0.00000 -0.00011 -0.00011 -1.41907 D51 1.16068 0.00000 0.00000 0.00017 0.00017 1.16084 D52 -2.75389 0.00000 0.00000 0.00010 0.00010 -2.75379 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy= 6.201784D-08 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 = 0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0001 ! ! 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) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3674 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3675 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.424 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4792 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4792 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8076 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3843 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9786 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8085 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.384 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4111 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1435 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4379 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6233 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7821 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5938 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7822 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6234 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.411 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1436 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.189 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3644 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1523 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3156 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.777 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1896 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.362 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1538 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3136 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.777 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2913 -DE/DX = 0.0 ! ! A30 A(7,15,16) 107.1217 -DE/DX = 0.0 ! ! A31 A(7,15,17) 113.5822 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.9984 -DE/DX = 0.0 ! ! A33 A(8,15,16) 107.1215 -DE/DX = 0.0 ! ! A34 A(8,15,17) 113.5789 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9976 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5672 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4465 -DE/DX = 0.0 ! ! A38 A(16,15,19) 84.4466 -DE/DX = 0.0 ! ! A39 A(17,15,18) 139.3017 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.2975 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.724 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7201 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4532 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5312 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0048 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9796 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.94 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4362 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8777 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4237 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9276 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7586 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4559 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5288 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0076 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9771 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9365 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4366 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8738 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4273 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9272 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7624 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4923 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.7996 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5347 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1734 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0007 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7196 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7184 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0006 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4923 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5345 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.7998 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1735 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.3991 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -153.6466 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 58.5464 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1609 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4524 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) 81.3001 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) -66.5069 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7858 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.3995 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 153.6474 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) -58.5501 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1619 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4515 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -81.3007 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 66.5019 -DE/DX = 0.0 ! ! 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