Entering Link 1 = C:\G09W\l1.exe PID= 11148. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\End o\Endo 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 2.55502 -1.1086 -0.26454 C 1.49052 -1.39099 0.52438 C 0.51634 -0.36606 0.88942 C 0.72953 0.97931 0.37386 C 1.87359 1.21128 -0.49674 C 2.75402 0.22434 -0.7915 H -1.2253 0.01222 2.11648 H 3.28633 -1.87245 -0.5287 H 1.32586 -2.39355 0.91709 C -0.6283 -0.70461 1.56984 C -0.20879 1.96557 0.572 H 1.99972 2.21914 -0.89311 H 3.61898 0.39778 -1.42736 H -0.18022 2.90153 0.0257 S -2.06541 -0.28825 -0.30669 O -1.76002 1.13309 -0.38744 O -1.80626 -1.3525 -1.21621 H -0.91162 1.96584 1.39948 H -0.82857 -1.72464 1.86625 Add virtual bond connecting atoms O16 and C11 Dist= 3.79D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3547 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4471 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4565 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.374 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4562 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3757 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.355 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.005 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.456 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4237 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1462 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8054 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4835 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7105 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5625 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3717 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0656 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.527 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4362 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6582 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2791 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7596 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5154 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6333 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0952 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2672 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1555 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9843 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8591 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1614 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.511 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6244 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8987 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.2718 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4712 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.9154 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.636 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.003 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.7559 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 114.5508 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8758 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3234 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.43 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3708 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1611 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.448 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8665 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2574 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0319 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.022 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7771 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.169 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5728 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9491 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.3908 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9855 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.1047 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.1199 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.1335 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.8817 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3364 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.406 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7321 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.0104 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5297 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.1054 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.6087 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.6761 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 111.1003 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.1855 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.476 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9305 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2973 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2962 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9805 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.2623 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -100.9219 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.0583 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 2.555024 -1.108598 -0.264536 2 6 0 1.490516 -1.390985 0.524381 3 6 0 0.516344 -0.366060 0.889416 4 6 0 0.729528 0.979305 0.373857 5 6 0 1.873593 1.211283 -0.496739 6 6 0 2.754018 0.224336 -0.791497 7 1 0 -1.225304 0.012219 2.116479 8 1 0 3.286326 -1.872451 -0.528698 9 1 0 1.325859 -2.393554 0.917092 10 6 0 -0.628302 -0.704612 1.569840 11 6 0 -0.208785 1.965574 0.572004 12 1 0 1.999722 2.219137 -0.893111 13 1 0 3.618978 0.397782 -1.427356 14 1 0 -0.180224 2.901527 0.025703 15 16 0 -2.065410 -0.288253 -0.306690 16 8 0 -1.760021 1.133092 -0.387435 17 8 0 -1.806256 -1.352501 -1.216209 18 1 0 -0.911623 1.965835 1.399479 19 1 0 -0.828568 -1.724641 1.866245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354736 0.000000 3 C 2.457475 1.460388 0.000000 4 C 2.845930 2.494000 1.456453 0.000000 5 C 2.429015 2.821566 2.500312 1.456240 0.000000 6 C 1.447066 2.436644 2.860283 2.454911 1.355026 7 H 4.606120 3.446656 2.163820 2.791658 4.227272 8 H 1.089980 2.136754 3.457320 3.935014 3.392087 9 H 2.134995 1.089256 2.183303 3.467981 3.910726 10 C 3.696174 2.460383 1.373976 2.471771 3.768406 11 C 4.217698 3.762497 2.462332 1.375653 2.459159 12 H 3.431805 3.911720 3.472903 2.180776 1.090316 13 H 2.180213 3.396957 3.946799 3.454194 2.138738 14 H 4.862810 4.633110 3.450845 2.154947 2.710726 15 S 4.692883 3.814617 2.846432 3.143489 4.219060 16 O 4.864143 4.215254 3.009924 2.607886 3.636098 17 O 4.470563 3.728249 3.286517 3.794184 4.542237 18 H 4.923284 4.219515 2.781544 2.172215 3.452886 19 H 4.045792 2.700014 2.146794 3.459221 4.637350 6 7 8 9 10 6 C 0.000000 7 H 4.933186 0.000000 8 H 2.179204 5.559114 0.000000 9 H 3.436897 3.706036 2.491042 0.000000 10 C 4.228350 1.081236 4.592605 2.664085 0.000000 11 C 3.697194 2.689667 5.306391 4.634244 2.881244 12 H 2.135069 4.932435 4.304560 5.000784 4.639067 13 H 1.087454 6.014524 2.464184 4.306552 5.313929 14 H 4.055237 3.716401 5.925808 5.576804 3.948338 15 S 4.870798 2.582210 5.585700 4.175002 2.400000 16 O 4.622299 2.794971 5.875275 4.864327 2.913566 17 O 4.843851 3.647845 5.165018 3.930001 3.093445 18 H 4.611954 2.104543 6.006087 4.923748 2.690833 19 H 4.867959 1.799083 4.763397 2.447426 1.080936 11 12 13 14 15 11 C 0.000000 12 H 2.662397 0.000000 13 H 4.594255 2.494943 0.000000 14 H 1.084098 2.462121 4.776406 0.000000 15 S 3.049409 4.812088 5.834278 3.720095 0.000000 16 O 2.004964 3.945994 5.527725 2.407032 1.456023 17 O 4.093805 5.229384 5.704493 4.720496 1.423731 18 H 1.085678 3.714305 5.565621 1.815964 3.053383 19 H 3.959404 5.582710 5.927323 5.020894 2.883511 16 17 18 19 16 O 0.000000 17 O 2.620530 0.000000 18 H 2.146230 4.318975 0.000000 19 H 3.756769 3.255132 3.720804 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 2.555024 -1.108598 -0.264536 2 6 0 1.490516 -1.390985 0.524381 3 6 0 0.516344 -0.366060 0.889416 4 6 0 0.729528 0.979305 0.373857 5 6 0 1.873593 1.211283 -0.496739 6 6 0 2.754018 0.224336 -0.791497 7 1 0 -1.225304 0.012219 2.116479 8 1 0 3.286326 -1.872451 -0.528698 9 1 0 1.325859 -2.393554 0.917092 10 6 0 -0.628302 -0.704612 1.569840 11 6 0 -0.208785 1.965574 0.572004 12 1 0 1.999722 2.219137 -0.893111 13 1 0 3.618978 0.397782 -1.427356 14 1 0 -0.180224 2.901527 0.025703 15 16 0 -2.065410 -0.288253 -0.306690 16 8 0 -1.760021 1.133092 -0.387435 17 8 0 -1.806256 -1.352501 -1.216209 18 1 0 -0.911623 1.965835 1.399479 19 1 0 -0.828568 -1.724641 1.866245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6532344 0.8073707 0.6940457 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.828295461425 -2.094946514990 -0.499900527867 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 2.816666866835 -2.628580577097 0.990936543711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.975748610723 -0.691752991632 1.680752722629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.378608026295 1.850618400854 0.706487407285 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.540577561353 2.288993255983 -0.938700605101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.204339662806 0.423933692356 -1.495712500578 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.315489118014 0.023090771531 3.999565740426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.210255939340 -3.538419512330 -0.999094362582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.505510201418 -4.523161411564 1.733052783083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.187318858360 -1.331523519630 2.966567736872 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.394546541557 3.714396731869 1.080930971338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.778926858478 4.193561294198 -1.687735131845 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 6.838877183819 0.751699105703 -2.697311869709 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 -0.340574045886 5.483091574279 0.048571695216 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 -3.903059389466 -0.544718994304 -0.579560043272 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 -3.325957773571 2.141233787040 -0.732145979872 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.413329334596 -2.555856259415 -2.298301865928 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.722717877335 3.714889971108 2.644632103147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.565766782157 -3.259098971328 3.526692011290 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 341.1731255727 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) = -0.503525741016E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9999 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=1.42D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=9.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.00D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.02D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.81D-06 Max=1.08D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.33D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.25D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.92D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.16D-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 -- -1.16907 -1.09747 -1.08424 -1.01340 -0.98687 Alpha occ. eigenvalues -- -0.90054 -0.84436 -0.77140 -0.75004 -0.71334 Alpha occ. eigenvalues -- -0.63115 -0.60890 -0.58891 -0.56806 -0.54575 Alpha occ. eigenvalues -- -0.53564 -0.52470 -0.51729 -0.50977 -0.49447 Alpha occ. eigenvalues -- -0.47798 -0.45347 -0.44408 -0.43188 -0.42721 Alpha occ. eigenvalues -- -0.39696 -0.37472 -0.34292 -0.30799 Alpha virt. eigenvalues -- -0.03042 -0.01381 0.01955 0.03313 0.04583 Alpha virt. eigenvalues -- 0.09472 0.10295 0.14417 0.14595 0.16272 Alpha virt. eigenvalues -- 0.17236 0.18423 0.18883 0.19556 0.20833 Alpha virt. eigenvalues -- 0.20991 0.21228 0.21597 0.21701 0.22549 Alpha virt. eigenvalues -- 0.22787 0.22933 0.23662 0.27982 0.28958 Alpha virt. eigenvalues -- 0.29509 0.30132 0.33130 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16907 -1.09747 -1.08424 -1.01340 -0.98687 1 1 C 1S 0.01450 -0.23406 -0.22852 0.37697 -0.14699 2 1PX -0.00819 0.06713 0.05702 -0.01953 0.08316 3 1PY 0.00434 -0.05878 -0.05240 0.06447 0.08495 4 1PZ 0.00329 -0.02734 -0.02274 -0.00497 -0.07992 5 2 C 1S 0.03081 -0.25732 -0.22729 0.15684 -0.36436 6 1PX -0.01305 0.00152 -0.01634 0.15066 0.04564 7 1PY 0.01317 -0.09161 -0.07002 0.00104 -0.01878 8 1PZ 0.00072 0.02591 0.03096 -0.09756 -0.02344 9 3 C 1S 0.08469 -0.34098 -0.21314 -0.26371 -0.32140 10 1PX -0.03072 -0.02278 -0.05349 0.15049 0.03516 11 1PY 0.00674 -0.03938 -0.00054 -0.08109 0.18374 12 1PZ -0.00871 0.03799 0.03586 -0.06097 -0.05984 13 4 C 1S 0.06202 -0.34978 -0.19657 -0.28535 0.27760 14 1PX -0.02259 0.00085 -0.05300 0.16800 0.03320 15 1PY -0.01651 0.04965 0.04818 -0.04311 0.19449 16 1PZ 0.00359 0.00432 0.01593 -0.08489 -0.09123 17 5 C 1S 0.02063 -0.26497 -0.21918 0.13701 0.38565 18 1PX -0.00938 0.02915 -0.00017 0.13610 -0.02614 19 1PY -0.00707 0.07732 0.07294 -0.10377 0.01011 20 1PZ 0.00601 -0.04197 -0.02408 -0.05845 0.01539 21 6 C 1S 0.01264 -0.23198 -0.22299 0.36249 0.18726 22 1PX -0.00734 0.07852 0.06550 -0.03522 -0.05503 23 1PY -0.00055 0.00539 0.00983 -0.05216 0.13130 24 1PZ 0.00431 -0.05399 -0.04733 0.03965 -0.00186 25 7 H 1S 0.03978 -0.07232 -0.01053 -0.13630 -0.09899 26 8 H 1S 0.00296 -0.06653 -0.06876 0.14429 -0.05974 27 9 H 1S 0.01094 -0.07786 -0.06983 0.04098 -0.16718 28 10 C 1S 0.08404 -0.17060 -0.06974 -0.29757 -0.31433 29 1PX -0.00204 -0.07018 -0.05285 -0.06623 -0.09904 30 1PY 0.01569 -0.04138 0.00197 -0.05876 0.02088 31 1PZ -0.04004 0.04623 0.02474 0.04116 0.04540 32 11 C 1S 0.04131 -0.20431 -0.04780 -0.35208 0.30563 33 1PX -0.00169 -0.04231 -0.05621 -0.05011 0.08558 34 1PY -0.02957 0.08129 0.01925 0.08255 -0.02184 35 1PZ -0.00311 0.01269 0.00131 -0.01348 -0.04186 36 12 H 1S 0.00587 -0.08341 -0.06665 0.03130 0.17895 37 13 H 1S 0.00244 -0.06529 -0.06631 0.13710 0.07546 38 14 H 1S 0.00986 -0.06895 -0.01642 -0.12423 0.14499 39 15 S 1S 0.62349 0.02760 0.07614 0.03982 -0.00949 40 1PX 0.12239 -0.02819 0.00966 -0.03349 -0.01438 41 1PY 0.00608 -0.25541 0.36500 0.08191 -0.00100 42 1PZ -0.18715 -0.12440 0.08839 -0.04444 -0.04262 43 1D 0 -0.02118 0.01950 -0.03385 -0.01136 -0.00009 44 1D+1 -0.01221 -0.00980 0.00680 -0.00384 -0.00402 45 1D-1 0.05839 0.03742 -0.03962 -0.00508 0.00738 46 1D+2 -0.07956 0.00189 -0.02797 -0.01919 -0.00349 47 1D-2 0.00315 -0.02196 0.03012 0.00459 0.00163 48 16 O 1S 0.38405 -0.31966 0.54527 0.14487 0.02995 49 1PX -0.02348 -0.00818 -0.04518 -0.06658 0.02906 50 1PY -0.22920 0.07855 -0.16797 -0.06663 0.02088 51 1PZ -0.00601 -0.03915 0.02217 -0.03799 0.00614 52 17 O 1S 0.49365 0.36847 -0.39299 -0.03080 0.05542 53 1PX -0.03315 -0.03351 0.02645 -0.00772 -0.00785 54 1PY 0.22236 0.08380 -0.06433 0.00868 0.01195 55 1PZ 0.16096 0.08017 -0.08425 -0.01296 -0.00126 56 18 H 1S 0.02420 -0.08618 -0.00115 -0.15645 0.09372 57 19 H 1S 0.02930 -0.05180 -0.02914 -0.10045 -0.14232 6 7 8 9 10 O O O O O Eigenvalues -- -0.90054 -0.84436 -0.77140 -0.75004 -0.71334 1 1 C 1S 0.31262 0.26219 0.11713 0.12592 0.20549 2 1PX -0.07262 0.16486 0.13288 -0.00482 0.05556 3 1PY -0.14460 0.06582 0.14153 -0.11495 -0.13212 4 1PZ 0.09200 -0.13099 -0.12859 0.03534 0.00362 5 2 C 1S 0.27629 -0.20337 -0.30048 -0.00926 -0.13439 6 1PX 0.16771 0.11224 0.02598 0.14026 0.19801 7 1PY -0.04872 -0.06606 0.18129 -0.07926 -0.05580 8 1PZ -0.09362 -0.06113 -0.06712 -0.07734 -0.11221 9 3 C 1S -0.14674 -0.17106 0.18387 -0.17170 -0.14308 10 1PX 0.14061 -0.22394 -0.00256 -0.04956 -0.10381 11 1PY 0.02219 -0.01667 0.31404 0.05365 0.13722 12 1PZ -0.08297 0.13541 -0.08003 -0.01241 0.04944 13 4 C 1S 0.09164 -0.21227 0.23070 0.10805 0.17590 14 1PX -0.14475 -0.17366 -0.08737 0.06519 0.12011 15 1PY 0.13849 0.12734 -0.24982 0.10385 0.04461 16 1PZ 0.04587 0.07037 0.14057 -0.06652 -0.09882 17 5 C 1S -0.30366 -0.16318 -0.28160 0.08559 0.10882 18 1PX -0.13217 0.15400 -0.05623 -0.12579 -0.20239 19 1PY 0.05971 -0.03990 -0.16840 0.08420 0.08377 20 1PZ 0.06828 -0.09665 0.09136 0.06277 0.11398 21 6 C 1S -0.24857 0.31484 0.09562 -0.15421 -0.20216 22 1PX 0.04562 0.12390 0.07261 -0.04316 -0.06916 23 1PY -0.20769 -0.13931 -0.22937 -0.03828 -0.10484 24 1PZ 0.03043 -0.04337 0.02102 0.04055 0.07923 25 7 H 1S -0.13095 0.21401 -0.06745 0.10312 0.18788 26 8 H 1S 0.15679 0.17380 0.06579 0.09787 0.17347 27 9 H 1S 0.11526 -0.07630 -0.25236 0.01012 -0.07219 28 10 C 1S -0.32458 0.33076 -0.16192 0.09431 0.24566 29 1PX -0.03304 -0.08963 0.05588 -0.15561 -0.12345 30 1PY 0.00059 0.01814 0.14695 -0.00223 0.00015 31 1PZ 0.01365 0.05912 -0.07616 0.03019 0.13412 32 11 C 1S 0.37452 0.26135 -0.14966 -0.06826 -0.21948 33 1PX 0.01007 -0.09735 0.04900 0.14211 0.11467 34 1PY 0.00486 0.05609 -0.17881 -0.03898 -0.12148 35 1PZ -0.00173 0.05458 0.04629 -0.01282 -0.08580 36 12 H 1S -0.12694 -0.06202 -0.24612 0.06317 0.05756 37 13 H 1S -0.11945 0.20022 0.04929 -0.10804 -0.16449 38 14 H 1S 0.17363 0.13010 -0.17622 -0.04968 -0.14004 39 15 S 1S -0.04406 0.02207 0.04103 0.44024 -0.27508 40 1PX -0.01150 0.03043 0.00425 -0.02014 0.01970 41 1PY -0.00200 -0.03905 0.01767 0.00672 0.00132 42 1PZ -0.04555 0.07183 -0.01232 0.08307 -0.00124 43 1D 0 0.00012 0.00728 -0.00234 -0.00024 0.00057 44 1D+1 -0.00430 0.00489 -0.00017 0.00453 0.00092 45 1D-1 0.00888 0.00414 -0.00183 -0.01374 -0.00275 46 1D+2 -0.00155 0.01059 0.00058 0.00595 -0.00616 47 1D-2 0.00218 -0.00084 0.00233 0.00045 -0.00126 48 16 O 1S 0.05732 -0.03815 -0.08175 -0.43788 0.25480 49 1PX 0.04837 0.05537 -0.01599 -0.08303 0.00867 50 1PY 0.04943 0.04159 -0.06679 -0.27245 0.12807 51 1PZ 0.01894 0.06310 -0.01192 0.00616 -0.04005 52 17 O 1S 0.06755 -0.00714 -0.04822 -0.42192 0.27611 53 1PX -0.00509 0.00855 -0.00189 -0.03605 0.03469 54 1PY 0.00359 -0.00897 0.02082 0.14655 -0.13382 55 1PZ -0.01014 0.01986 0.00512 0.14731 -0.10636 56 18 H 1S 0.16171 0.18936 -0.07500 -0.08922 -0.17866 57 19 H 1S -0.14409 0.16197 -0.17557 0.06947 0.15357 11 12 13 14 15 O O O O O Eigenvalues -- -0.63115 -0.60890 -0.58891 -0.56806 -0.54575 1 1 C 1S 0.03365 -0.02663 0.18315 -0.02219 -0.02854 2 1PX 0.26314 -0.10557 0.11288 -0.03937 0.11201 3 1PY -0.21023 -0.25229 -0.13288 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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 1.70614 52 17 O 1S 0.00000 1.87421 53 1PX 0.00000 0.00000 1.63867 54 1PY 0.00000 0.00000 0.00000 1.48026 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61446 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 0.85311 57 19 H 1S 0.00000 0.82812 Gross orbital populations: 1 1 1 C 1S 1.10791 2 1PX 0.99767 3 1PY 1.00554 4 1PZ 0.94650 5 2 C 1S 1.11256 6 1PX 1.01275 7 1PY 1.06879 8 1PZ 1.05173 9 3 C 1S 1.08825 10 1PX 0.90083 11 1PY 0.92970 12 1PZ 0.88397 13 4 C 1S 1.08673 14 1PX 1.01347 15 1PY 0.99425 16 1PZ 1.07548 17 5 C 1S 1.10817 18 1PX 0.96003 19 1PY 1.04494 20 1PZ 0.95780 21 6 C 1S 1.10537 22 1PX 1.06257 23 1PY 0.98818 24 1PZ 1.06014 25 7 H 1S 0.82993 26 8 H 1S 0.85876 27 9 H 1S 0.83938 28 10 C 1S 1.12685 29 1PX 1.09768 30 1PY 1.16681 31 1PZ 1.14495 32 11 C 1S 1.13763 33 1PX 0.92013 34 1PY 1.02233 35 1PZ 0.99278 36 12 H 1S 0.85875 37 13 H 1S 0.84700 38 14 H 1S 0.85413 39 15 S 1S 1.87991 40 1PX 0.83307 41 1PY 0.77681 42 1PZ 0.85209 43 1D 0 0.06889 44 1D+1 0.01764 45 1D-1 0.13754 46 1D+2 0.17773 47 1D-2 0.07582 48 16 O 1S 1.88430 49 1PX 1.61366 50 1PY 1.42715 51 1PZ 1.70614 52 17 O 1S 1.87421 53 1PX 1.63867 54 1PY 1.48026 55 1PZ 1.61446 56 18 H 1S 0.85311 57 19 H 1S 0.82812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802746 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169928 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070934 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216257 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858763 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839378 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536285 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.072869 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858748 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854131 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819503 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631248 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607615 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853109 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828116 Mulliken charges: 1 1 C -0.057616 2 C -0.245828 3 C 0.197254 4 C -0.169928 5 C -0.070934 6 C -0.216257 7 H 0.170074 8 H 0.141237 9 H 0.160622 10 C -0.536285 11 C -0.072869 12 H 0.141252 13 H 0.153001 14 H 0.145869 15 S 1.180497 16 O -0.631248 17 O -0.607615 18 H 0.146891 19 H 0.171884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083621 2 C -0.085206 3 C 0.197254 4 C -0.169928 5 C 0.070318 6 C -0.063256 10 C -0.194327 11 C 0.219891 15 S 1.180497 16 O -0.631248 17 O -0.607615 APT charges: 1 1 C -0.057616 2 C -0.245828 3 C 0.197254 4 C -0.169928 5 C -0.070934 6 C -0.216257 7 H 0.170074 8 H 0.141237 9 H 0.160622 10 C -0.536285 11 C -0.072869 12 H 0.141252 13 H 0.153001 14 H 0.145869 15 S 1.180497 16 O -0.631248 17 O -0.607615 18 H 0.146891 19 H 0.171884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083621 2 C -0.085206 3 C 0.197254 4 C -0.169928 5 C 0.070318 6 C -0.063256 10 C -0.194327 11 C 0.219891 15 S 1.180497 16 O -0.631248 17 O -0.607615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= 1.5022 Z= 2.2662 Tot= 2.7189 N-N= 3.411731255727D+02 E-N=-6.109317743598D+02 KE=-3.439937007317D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169065 -0.906505 2 O -1.097465 -1.032478 3 O -1.084243 -0.945638 4 O -1.013399 -1.014842 5 O -0.986871 -1.004288 6 O -0.900541 -0.909934 7 O -0.844360 -0.861714 8 O -0.771400 -0.776788 9 O -0.750040 -0.652995 10 O -0.713343 -0.690547 11 O -0.631153 -0.622642 12 O -0.608902 -0.580490 13 O -0.588912 -0.605610 14 O -0.568060 -0.457156 15 O -0.545755 -0.405922 16 O -0.535639 -0.429805 17 O -0.524699 -0.526176 18 O -0.517286 -0.450399 19 O -0.509766 -0.515522 20 O -0.494467 -0.485183 21 O -0.477978 -0.439089 22 O -0.453470 -0.430424 23 O -0.444082 -0.349238 24 O -0.431883 -0.407093 25 O -0.427212 -0.315234 26 O -0.396963 -0.382618 27 O -0.374723 -0.370049 28 O -0.342921 -0.289438 29 O -0.307989 -0.341866 30 V -0.030420 -0.296915 31 V -0.013814 -0.160345 32 V 0.019546 -0.126723 33 V 0.033126 -0.274721 34 V 0.045825 -0.211495 35 V 0.094725 -0.194914 36 V 0.102954 -0.077128 37 V 0.144166 -0.215938 38 V 0.145950 -0.210395 39 V 0.162720 -0.227759 40 V 0.172359 -0.198371 41 V 0.184231 -0.223854 42 V 0.188828 -0.202507 43 V 0.195563 -0.213364 44 V 0.208334 -0.226630 45 V 0.209912 -0.232591 46 V 0.212282 -0.259075 47 V 0.215974 -0.240641 48 V 0.217006 -0.243014 49 V 0.225487 -0.220679 50 V 0.227870 -0.215390 51 V 0.229333 -0.234053 52 V 0.236623 -0.245400 53 V 0.279820 -0.062692 54 V 0.289583 -0.120873 55 V 0.295089 -0.097752 56 V 0.301321 -0.102360 57 V 0.331297 -0.038973 Total kinetic energy from orbitals=-3.439937007317D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.241 -4.475 122.658 -18.264 2.121 54.123 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 0.000002198 -0.000008326 0.000002883 2 6 -0.000001065 0.000009106 0.000004052 3 6 0.000037904 0.000003176 -0.000013102 4 6 -0.000097672 0.000036685 0.000002167 5 6 0.000005940 0.000014700 -0.000005197 6 6 0.000000758 0.000009978 -0.000000120 7 1 -0.000017004 0.000013591 0.000014217 8 1 0.000009731 -0.000005526 -0.000006058 9 1 0.000002465 0.000001391 0.000000220 10 6 -0.003321043 0.000894687 -0.004329405 11 6 -0.000229415 -0.000181445 -0.000160649 12 1 -0.000002253 -0.000012862 0.000003265 13 1 0.000009923 -0.000004684 -0.000005740 14 1 -0.000003481 -0.000005654 0.000008840 15 16 0.003307476 -0.000990454 0.004299147 16 8 0.000282215 0.000137190 0.000155538 17 8 -0.000001056 0.000041770 0.000030233 18 1 0.000019756 0.000006334 -0.000005625 19 1 -0.000005378 0.000040345 0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329405 RMS 0.001036440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012381000 RMS 0.002728871 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07494 0.00680 0.00830 0.00896 0.01108 Eigenvalues --- 0.01647 0.01661 0.01982 0.02262 0.02310 Eigenvalues --- 0.02480 0.02701 0.02903 0.03043 0.03306 Eigenvalues --- 0.03684 0.06382 0.07544 0.07892 0.08562 Eigenvalues --- 0.09457 0.10297 0.10802 0.10943 0.11158 Eigenvalues --- 0.11261 0.13773 0.14832 0.14985 0.16489 Eigenvalues --- 0.19178 0.20929 0.24415 0.26262 0.26364 Eigenvalues --- 0.26796 0.27170 0.27480 0.27949 0.28063 Eigenvalues --- 0.29627 0.40506 0.41372 0.43052 0.46010 Eigenvalues --- 0.48825 0.57172 0.63854 0.66633 0.70498 Eigenvalues --- 0.80737 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65785 -0.29332 0.28283 0.23947 -0.22476 R18 R20 R7 A27 R9 1 0.20060 -0.16515 0.16017 -0.13911 0.13404 RFO step: Lambda0=1.372338055D-03 Lambda=-2.20032063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03895865 RMS(Int)= 0.00074365 Iteration 2 RMS(Cart)= 0.00114279 RMS(Int)= 0.00024330 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00024330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56008 0.00034 0.00000 -0.00145 -0.00145 2.55863 R2 2.73456 0.00059 0.00000 0.00309 0.00309 2.73765 R3 2.05976 0.00001 0.00000 0.00026 0.00026 2.06002 R4 2.75973 -0.00023 0.00000 0.00049 0.00049 2.76022 R5 2.05840 0.00000 0.00000 0.00069 0.00069 2.05909 R6 2.75230 -0.00251 0.00000 0.00742 0.00742 2.75972 R7 2.59644 0.00042 0.00000 0.00094 0.00094 2.59738 R8 2.75190 -0.00031 0.00000 0.00714 0.00714 2.75903 R9 2.59961 -0.00239 0.00000 -0.01479 -0.01479 2.58482 R10 2.56063 0.00028 0.00000 -0.00298 -0.00298 2.55765 R11 2.06040 -0.00001 0.00000 0.00012 0.00012 2.06052 R12 2.05499 0.00001 0.00000 0.00075 0.00075 2.05574 R13 2.04324 0.00003 0.00000 0.00487 0.00487 2.04811 R14 2.04267 -0.00004 0.00000 0.00326 0.00326 2.04593 R15 2.04865 -0.00001 0.00000 -0.00206 -0.00206 2.04659 R16 3.78883 -0.00377 0.00000 0.18357 0.18355 3.97238 R17 2.05163 -0.00017 0.00000 -0.00286 -0.00266 2.04897 R18 2.75149 0.00047 0.00000 -0.00876 -0.00876 2.74273 R19 2.69046 -0.00005 0.00000 0.00442 0.00442 2.69488 R20 4.05579 -0.00069 0.00000 0.02457 0.02449 4.08028 A1 2.10845 0.00005 0.00000 0.00007 0.00006 2.10851 A2 2.12029 -0.00002 0.00000 0.00079 0.00079 2.12108 A3 2.05444 -0.00003 0.00000 -0.00086 -0.00085 2.05358 A4 2.12167 -0.00072 0.00000 0.00084 0.00083 2.12250 A5 2.11834 0.00036 0.00000 -0.00021 -0.00021 2.11813 A6 2.04318 0.00036 0.00000 -0.00062 -0.00062 2.04256 A7 2.05123 0.00052 0.00000 0.00088 0.00088 2.05211 A8 2.10201 0.00253 0.00000 -0.00034 -0.00035 2.10166 A9 2.12334 -0.00325 0.00000 -0.00095 -0.00096 2.12238 A10 2.06436 0.00102 0.00000 -0.00388 -0.00388 2.06048 A11 2.10765 -0.00620 0.00000 0.00561 0.00561 2.11326 A12 2.10339 0.00500 0.00000 -0.00100 -0.00101 2.10238 A13 2.12290 -0.00092 0.00000 0.00104 0.00105 2.12395 A14 2.04370 0.00046 0.00000 -0.00254 -0.00254 2.04115 A15 2.11651 0.00045 0.00000 0.00152 0.00152 2.11803 A16 2.09711 0.00000 0.00000 0.00118 0.00118 2.09829 A17 2.05921 -0.00001 0.00000 -0.00173 -0.00173 2.05748 A18 2.12684 0.00001 0.00000 0.00055 0.00055 2.12739 A19 2.14957 -0.00001 0.00000 -0.00622 -0.00644 2.14313 A20 2.12077 0.00002 0.00000 -0.00268 -0.00289 2.11787 A21 1.96567 -0.00002 0.00000 -0.00203 -0.00226 1.96341 A22 2.12753 0.00088 0.00000 0.00567 0.00515 2.13268 A23 1.73262 -0.01238 0.00000 -0.03181 -0.03165 1.70097 A24 2.15498 0.00137 0.00000 0.01203 0.01077 2.16575 A25 1.70895 0.00921 0.00000 0.03475 0.03486 1.74381 A26 1.98332 -0.00168 0.00000 -0.00416 -0.00507 1.97825 A27 2.28643 -0.00002 0.00000 -0.00945 -0.00945 2.27698 A28 2.14249 -0.00903 0.00000 -0.02145 -0.02213 2.12036 A29 1.99929 -0.00654 0.00000 -0.00968 -0.00876 1.99053 D1 -0.01529 -0.00059 0.00000 0.00049 0.00049 -0.01480 D2 3.12978 -0.00117 0.00000 -0.00137 -0.00137 3.12841 D3 3.13165 0.00012 0.00000 0.00069 0.00069 3.13233 D4 -0.00647 -0.00045 0.00000 -0.00117 -0.00117 -0.00764 D5 0.00281 0.00047 0.00000 -0.00029 -0.00030 0.00251 D6 -3.13196 0.00057 0.00000 0.00022 0.00022 -3.13174 D7 3.13926 -0.00022 0.00000 -0.00048 -0.00049 3.13878 D8 0.00449 -0.00012 0.00000 0.00003 0.00003 0.00452 D9 -0.00056 -0.00036 0.00000 0.00143 0.00143 0.00088 D10 3.01980 -0.00242 0.00000 -0.00246 -0.00246 3.01735 D11 3.13770 0.00019 0.00000 0.00321 0.00322 3.14092 D12 -0.12512 -0.00187 0.00000 -0.00068 -0.00068 -0.12580 D13 0.02745 0.00142 0.00000 -0.00355 -0.00354 0.02391 D14 3.03598 0.00030 0.00000 0.00255 0.00255 3.03854 D15 -2.99133 0.00307 0.00000 0.00035 0.00035 -2.99098 D16 0.01720 0.00196 0.00000 0.00644 0.00645 0.02365 D17 2.81181 0.00093 0.00000 -0.01438 -0.01435 2.79746 D18 0.01955 0.00094 0.00000 0.02523 0.02519 0.04474 D19 -0.45612 -0.00093 0.00000 -0.01830 -0.01827 -0.47438 D20 3.03481 -0.00092 0.00000 0.02131 0.02127 3.05608 D21 -0.04078 -0.00157 0.00000 0.00389 0.00388 -0.03690 D22 3.11377 -0.00102 0.00000 0.00228 0.00228 3.11605 D23 -3.04965 0.00043 0.00000 -0.00271 -0.00270 -3.05235 D24 0.10490 0.00098 0.00000 -0.00432 -0.00431 0.10059 D25 -2.90649 0.00463 0.00000 0.01264 0.01269 -2.89380 D26 -1.06649 0.00768 0.00000 0.03522 0.03519 -1.03130 D27 0.44696 0.00144 0.00000 -0.06860 -0.06864 0.37832 D28 0.09907 0.00316 0.00000 0.01867 0.01873 0.11779 D29 1.93907 0.00621 0.00000 0.04124 0.04123 1.98029 D30 -2.83067 -0.00003 0.00000 -0.06257 -0.06260 -2.89327 D31 0.02576 0.00061 0.00000 -0.00189 -0.00189 0.02387 D32 -3.12293 0.00051 0.00000 -0.00243 -0.00243 -3.12536 D33 -3.12933 0.00004 0.00000 -0.00025 -0.00024 -3.12957 D34 0.00517 -0.00007 0.00000 -0.00079 -0.00078 0.00439 D35 0.69779 -0.00011 0.00000 -0.00281 -0.00212 0.69568 D36 2.86692 0.00005 0.00000 0.00442 0.00406 2.87097 D37 -1.76142 -0.00078 0.00000 -0.01937 -0.01976 -1.78118 D38 -2.33976 0.00079 0.00000 -0.00611 -0.00572 -2.34548 Item Value Threshold Converged? Maximum Force 0.012381 0.000450 NO RMS Force 0.002729 0.000300 NO Maximum Displacement 0.134280 0.001800 NO RMS Displacement 0.039709 0.001200 NO Predicted change in Energy=-4.393355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542696 -1.107568 -0.277832 2 6 0 1.471155 -1.386366 0.501462 3 6 0 0.507696 -0.354408 0.876025 4 6 0 0.738561 0.998849 0.377922 5 6 0 1.895366 1.225489 -0.483522 6 6 0 2.762355 0.231179 -0.786010 7 1 0 -1.227539 0.030803 2.108101 8 1 0 3.265568 -1.876970 -0.549554 9 1 0 1.290658 -2.392621 0.878491 10 6 0 -0.646070 -0.689049 1.543871 11 6 0 -0.178215 1.992944 0.583475 12 1 0 2.036753 2.237113 -0.865042 13 1 0 3.633452 0.399913 -1.415403 14 1 0 -0.143590 2.930632 0.042692 15 16 0 -2.054534 -0.348751 -0.258162 16 8 0 -1.799671 1.074098 -0.388843 17 8 0 -1.784418 -1.423559 -1.155661 18 1 0 -0.926756 1.976629 1.367732 19 1 0 -0.848053 -1.709923 1.842482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353968 0.000000 3 C 2.457613 1.460646 0.000000 4 C 2.849896 2.498240 1.460379 0.000000 5 C 2.429918 2.823462 2.504011 1.460017 0.000000 6 C 1.448703 2.437465 2.861601 2.457600 1.353448 7 H 4.604698 3.445665 2.162740 2.792165 4.230405 8 H 1.090118 2.136644 3.457793 3.939075 3.392207 9 H 2.134489 1.089624 2.183426 3.472384 3.912988 10 C 3.696213 2.460795 1.374475 2.475003 3.772888 11 C 4.214069 3.761234 2.462949 1.367828 2.455037 12 H 3.433320 3.913673 3.476394 2.182559 1.090381 13 H 2.180898 3.397159 3.948416 3.457619 2.137971 14 H 4.860651 4.631883 3.451102 2.149967 2.709567 15 S 4.659476 3.752886 2.802041 3.165755 4.258020 16 O 4.860879 4.188655 2.994072 2.652586 3.699349 17 O 4.426550 3.653244 3.244167 3.819078 4.583671 18 H 4.925165 4.220205 2.780856 2.170036 3.457705 19 H 4.044224 2.698472 2.146979 3.464062 4.642552 6 7 8 9 10 6 C 0.000000 7 H 4.933081 0.000000 8 H 2.180235 5.557945 0.000000 9 H 3.438137 3.704895 2.491080 0.000000 10 C 4.229956 1.083812 4.592875 2.663795 0.000000 11 C 3.691376 2.697325 5.302794 4.634415 2.886925 12 H 2.134600 4.935888 4.305253 5.003100 4.643580 13 H 1.087849 6.015028 2.463580 4.306841 5.315774 14 H 4.051952 3.721541 5.923357 5.576079 3.950711 15 S 4.880303 2.535189 5.542910 4.081629 2.312335 16 O 4.656215 2.765959 5.864408 4.813981 2.859173 17 O 4.852622 3.616272 5.106398 3.812210 3.020399 18 H 4.614622 2.103535 6.008477 4.924086 2.686196 19 H 4.869486 1.801302 4.761473 2.443244 1.082658 11 12 13 14 15 11 C 0.000000 12 H 2.657801 0.000000 13 H 4.589342 2.495526 0.000000 14 H 1.083007 2.461473 4.774581 0.000000 15 S 3.116482 4.877871 5.852596 3.807437 0.000000 16 O 2.102094 4.037019 5.570204 2.524984 1.451390 17 O 4.156558 5.299653 5.722397 4.804929 1.426071 18 H 1.084268 3.719612 5.570221 1.810856 3.053327 19 H 3.967997 5.588550 5.928669 5.026954 2.778685 16 17 18 19 16 O 0.000000 17 O 2.612763 0.000000 18 H 2.159189 4.320228 0.000000 19 H 3.692582 3.153988 3.717829 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 2.511412 -1.174058 -0.226265 2 6 0 1.421751 -1.401795 0.544451 3 6 0 0.484676 -0.332903 0.880379 4 6 0 0.762491 1.000268 0.352949 5 6 0 1.936904 1.171344 -0.497426 6 6 0 2.777727 0.144697 -0.763572 7 1 0 -1.254494 0.133640 2.078321 8 1 0 3.214510 -1.970946 -0.469122 9 1 0 1.206258 -2.392690 0.943160 10 6 0 -0.687354 -0.616754 1.539889 11 6 0 -0.126810 2.025786 0.521505 12 1 0 2.113527 2.168650 -0.901303 13 1 0 3.661769 0.272066 -1.384590 14 1 0 -0.056985 2.948447 -0.041279 15 16 0 -2.060936 -0.279429 -0.289422 16 8 0 -1.761939 1.131618 -0.450922 17 8 0 -1.811162 -1.383515 -1.156765 18 1 0 -0.885863 2.050913 1.295355 19 1 0 -0.923715 -1.623552 1.860264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589761 0.8135018 0.6902099 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2385003536 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\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.016511 0.003717 0.010366 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539306320371E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9998 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 0.000144825 0.000202690 -0.000157864 2 6 -0.000236899 0.000127729 0.000201365 3 6 0.001065822 0.000320274 -0.000267952 4 6 0.000952436 -0.001080308 -0.000232333 5 6 -0.000255986 0.000105083 0.000289809 6 6 0.000106995 -0.000295334 0.000011185 7 1 0.000197654 0.000074325 0.000399755 8 1 -0.000003712 -0.000003232 0.000000846 9 1 -0.000002422 -0.000004641 -0.000012747 10 6 -0.000768565 -0.000103551 -0.000031775 11 6 -0.001381845 0.000141954 -0.000488792 12 1 0.000002072 -0.000004734 -0.000001963 13 1 -0.000012479 -0.000000868 -0.000003602 14 1 0.000223362 0.000346605 0.000147076 15 16 -0.000572669 -0.000749145 -0.000176305 16 8 0.000243188 0.001205848 -0.000097549 17 8 0.000046025 -0.000143789 -0.000181493 18 1 0.000054426 -0.000002258 0.000265567 19 1 0.000197772 -0.000136649 0.000336773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381845 RMS 0.000414828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001797928 RMS 0.000419925 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.07832 0.00680 0.00830 0.00894 0.01108 Eigenvalues --- 0.01642 0.01678 0.01970 0.02275 0.02309 Eigenvalues --- 0.02634 0.02699 0.02878 0.03045 0.03273 Eigenvalues --- 0.03681 0.06373 0.07602 0.07895 0.08544 Eigenvalues --- 0.09460 0.10296 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13772 0.14833 0.14989 0.16489 Eigenvalues --- 0.19199 0.21174 0.24434 0.26262 0.26363 Eigenvalues --- 0.26796 0.27164 0.27482 0.27954 0.28063 Eigenvalues --- 0.29621 0.40511 0.41403 0.43072 0.46008 Eigenvalues --- 0.48930 0.57378 0.63854 0.66634 0.70508 Eigenvalues --- 0.81126 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.66641 0.28635 -0.28329 0.23939 -0.21409 R18 R20 R7 A27 R9 1 0.19717 -0.16540 0.15829 -0.13469 0.13067 RFO step: Lambda0=7.075549165D-07 Lambda=-4.15457387D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577256 RMS(Int)= 0.00001539 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55863 0.00011 0.00000 0.00024 0.00024 2.55887 R2 2.73765 -0.00026 0.00000 -0.00030 -0.00030 2.73735 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76022 -0.00018 0.00000 -0.00031 -0.00031 2.75991 R5 2.05909 0.00000 0.00000 -0.00007 -0.00007 2.05902 R6 2.75972 -0.00011 0.00000 -0.00059 -0.00059 2.75913 R7 2.59738 0.00070 0.00000 0.00000 0.00000 2.59738 R8 2.75903 -0.00021 0.00000 -0.00101 -0.00101 2.75802 R9 2.58482 0.00143 0.00000 0.00179 0.00179 2.58661 R10 2.55765 0.00014 0.00000 0.00041 0.00041 2.55806 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00008 -0.00008 2.05565 R13 2.04811 0.00015 0.00000 -0.00016 -0.00016 2.04795 R14 2.04593 0.00018 0.00000 0.00013 0.00013 2.04606 R15 2.04659 0.00023 0.00000 0.00052 0.00052 2.04711 R16 3.97238 0.00022 0.00000 -0.00635 -0.00636 3.96602 R17 2.04897 0.00016 0.00000 0.00073 0.00073 2.04970 R18 2.74273 0.00094 0.00000 0.00156 0.00156 2.74429 R19 2.69488 0.00023 0.00000 -0.00032 -0.00032 2.69457 R20 4.08028 0.00007 0.00000 0.00085 0.00086 4.08114 A1 2.10851 -0.00005 0.00000 0.00013 0.00013 2.10864 A2 2.12108 0.00002 0.00000 -0.00018 -0.00018 2.12090 A3 2.05358 0.00003 0.00000 0.00005 0.00005 2.05363 A4 2.12250 0.00006 0.00000 -0.00027 -0.00027 2.12223 A5 2.11813 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04256 -0.00002 0.00000 0.00026 0.00026 2.04281 A7 2.05211 0.00002 0.00000 -0.00004 -0.00004 2.05207 A8 2.10166 -0.00019 0.00000 0.00083 0.00083 2.10249 A9 2.12238 0.00020 0.00000 -0.00062 -0.00062 2.12176 A10 2.06048 -0.00005 0.00000 0.00063 0.00063 2.06110 A11 2.11326 0.00059 0.00000 -0.00117 -0.00117 2.11209 A12 2.10238 -0.00051 0.00000 0.00093 0.00093 2.10331 A13 2.12395 0.00009 0.00000 -0.00032 -0.00032 2.12362 A14 2.04115 -0.00004 0.00000 0.00040 0.00040 2.04155 A15 2.11803 -0.00005 0.00000 -0.00007 -0.00007 2.11796 A16 2.09829 -0.00006 0.00000 -0.00006 -0.00007 2.09822 A17 2.05748 0.00003 0.00000 0.00017 0.00017 2.05765 A18 2.12739 0.00003 0.00000 -0.00010 -0.00010 2.12729 A19 2.14313 -0.00014 0.00000 -0.00021 -0.00021 2.14292 A20 2.11787 -0.00012 0.00000 -0.00033 -0.00033 2.11754 A21 1.96341 0.00004 0.00000 -0.00051 -0.00051 1.96290 A22 2.13268 -0.00007 0.00000 0.00068 0.00066 2.13334 A23 1.70097 0.00180 0.00000 0.00450 0.00450 1.70547 A24 2.16575 -0.00028 0.00000 -0.00216 -0.00218 2.16357 A25 1.74381 -0.00114 0.00000 0.00156 0.00156 1.74537 A26 1.97825 0.00025 0.00000 0.00028 0.00026 1.97851 A27 2.27698 -0.00012 0.00000 -0.00035 -0.00035 2.27663 A28 2.12036 0.00101 0.00000 -0.00220 -0.00220 2.11816 A29 1.99053 0.00064 0.00000 -0.00437 -0.00437 1.98616 D1 -0.01480 0.00009 0.00000 0.00006 0.00006 -0.01474 D2 3.12841 0.00017 0.00000 -0.00010 -0.00010 3.12831 D3 3.13233 -0.00001 0.00000 -0.00005 -0.00005 3.13228 D4 -0.00764 0.00006 0.00000 -0.00022 -0.00022 -0.00786 D5 0.00251 -0.00008 0.00000 -0.00069 -0.00069 0.00182 D6 -3.13174 -0.00009 0.00000 -0.00063 -0.00063 -3.13237 D7 3.13878 0.00003 0.00000 -0.00058 -0.00058 3.13820 D8 0.00452 0.00002 0.00000 -0.00052 -0.00052 0.00400 D9 0.00088 0.00006 0.00000 0.00159 0.00158 0.00246 D10 3.01735 0.00035 0.00000 0.00307 0.00307 3.02042 D11 3.14092 -0.00001 0.00000 0.00175 0.00174 -3.14052 D12 -0.12580 0.00028 0.00000 0.00323 0.00323 -0.12257 D13 0.02391 -0.00023 0.00000 -0.00255 -0.00255 0.02136 D14 3.03854 0.00000 0.00000 0.00104 0.00104 3.03958 D15 -2.99098 -0.00049 0.00000 -0.00417 -0.00417 -2.99515 D16 0.02365 -0.00026 0.00000 -0.00058 -0.00058 0.02307 D17 2.79746 -0.00051 0.00000 -0.00021 -0.00021 2.79725 D18 0.04474 0.00018 0.00000 0.00323 0.00323 0.04797 D19 -0.47438 -0.00022 0.00000 0.00139 0.00139 -0.47300 D20 3.05608 0.00047 0.00000 0.00482 0.00482 3.06091 D21 -0.03690 0.00025 0.00000 0.00204 0.00204 -0.03486 D22 3.11605 0.00016 0.00000 0.00148 0.00148 3.11753 D23 -3.05235 -0.00006 0.00000 -0.00137 -0.00137 -3.05372 D24 0.10059 -0.00015 0.00000 -0.00192 -0.00193 0.09867 D25 -2.89380 -0.00093 0.00000 -0.01232 -0.01232 -2.90612 D26 -1.03130 -0.00110 0.00000 -0.00705 -0.00704 -1.03834 D27 0.37832 -0.00002 0.00000 -0.00029 -0.00030 0.37802 D28 0.11779 -0.00066 0.00000 -0.00867 -0.00867 0.10912 D29 1.98029 -0.00084 0.00000 -0.00340 -0.00339 1.97690 D30 -2.89327 0.00025 0.00000 0.00336 0.00335 -2.88992 D31 0.02387 -0.00010 0.00000 -0.00041 -0.00041 0.02347 D32 -3.12536 -0.00009 0.00000 -0.00047 -0.00047 -3.12583 D33 -3.12957 0.00000 0.00000 0.00018 0.00018 -3.12939 D34 0.00439 0.00001 0.00000 0.00011 0.00011 0.00450 D35 0.69568 -0.00014 0.00000 0.00226 0.00226 0.69793 D36 2.87097 0.00002 0.00000 0.00477 0.00477 2.87574 D37 -1.78118 0.00007 0.00000 -0.00012 -0.00012 -1.78130 D38 -2.34548 -0.00011 0.00000 0.00098 0.00098 -2.34450 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.019966 0.001800 NO RMS Displacement 0.005766 0.001200 NO Predicted change in Energy=-2.042836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544771 -1.107880 -0.276468 2 6 0 1.473524 -1.387358 0.503211 3 6 0 0.509018 -0.356161 0.876523 4 6 0 0.737279 0.996044 0.375286 5 6 0 1.893998 1.223969 -0.485024 6 6 0 2.762796 0.230467 -0.785952 7 1 0 -1.223857 0.031473 2.110817 8 1 0 3.268585 -1.876702 -0.547301 9 1 0 1.294290 -2.393467 0.881117 10 6 0 -0.642987 -0.689771 1.547912 11 6 0 -0.181778 1.989177 0.581611 12 1 0 2.034078 2.235313 -0.867718 13 1 0 3.633928 0.399905 -1.415030 14 1 0 -0.144437 2.930963 0.047616 15 16 0 -2.060537 -0.342660 -0.266205 16 8 0 -1.802370 1.080649 -0.394567 17 8 0 -1.791324 -1.416284 -1.165125 18 1 0 -0.928074 1.970227 1.368476 19 1 0 -0.841489 -1.709470 1.853047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354096 0.000000 3 C 2.457389 1.460480 0.000000 4 C 2.849264 2.497804 1.460069 0.000000 5 C 2.429922 2.823550 2.503755 1.459480 0.000000 6 C 1.448545 2.437523 2.861376 2.457092 1.353666 7 H 4.604325 3.445772 2.162544 2.790791 4.228647 8 H 1.090112 2.136650 3.457532 3.938445 3.392275 9 H 2.134582 1.089585 2.183413 3.472019 3.913034 10 C 3.696617 2.461229 1.374472 2.474300 3.772469 11 C 4.214514 3.761271 2.462678 1.368776 2.456034 12 H 3.433267 3.913746 3.476194 2.182323 1.090364 13 H 2.180827 3.397249 3.948154 3.457049 2.138071 14 H 4.863036 4.633925 3.452430 2.151442 2.711596 15 S 4.668461 3.764702 2.812227 3.167240 4.259173 16 O 4.868392 4.198636 3.003765 2.655117 3.700251 17 O 4.436952 3.666526 3.253269 3.819166 4.584220 18 H 4.923539 4.217788 2.778369 2.169991 3.457811 19 H 4.045183 2.699093 2.146838 3.463538 4.642686 6 7 8 9 10 6 C 0.000000 7 H 4.931964 0.000000 8 H 2.180124 5.557765 0.000000 9 H 3.438119 3.705882 2.491037 0.000000 10 C 4.230026 1.083727 4.593377 2.664627 0.000000 11 C 3.692398 2.693882 5.303251 4.634226 2.884998 12 H 2.134742 4.933834 4.305269 5.003131 4.643066 13 H 1.087805 6.013768 2.463609 4.306870 5.315865 14 H 4.054567 3.718735 5.925900 5.578012 3.950843 15 S 4.884992 2.547596 5.552642 4.095976 2.328294 16 O 4.660121 2.777120 5.872294 4.825573 2.872591 17 O 4.857527 3.626268 5.118239 3.829231 3.034315 18 H 4.614201 2.096980 6.006748 4.921205 2.681243 19 H 4.870169 1.800981 4.762599 2.444188 1.082727 11 12 13 14 15 11 C 0.000000 12 H 2.659164 0.000000 13 H 4.590422 2.495555 0.000000 14 H 1.083285 2.463269 4.777199 0.000000 15 S 3.112233 4.875821 5.856461 3.806118 0.000000 16 O 2.098729 4.034284 5.572979 2.523476 1.452217 17 O 4.151975 5.296821 5.726636 4.804325 1.425904 18 H 1.084654 3.720912 5.570071 1.811567 3.050263 19 H 3.966328 5.588628 5.929516 5.027831 2.800979 16 17 18 19 16 O 0.000000 17 O 2.613151 0.000000 18 H 2.159644 4.316572 0.000000 19 H 3.709424 3.177658 3.712476 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 2.518164 -1.167013 -0.232540 2 6 0 1.431700 -1.401027 0.541029 3 6 0 0.491054 -0.336852 0.881200 4 6 0 0.760449 0.997566 0.353416 5 6 0 1.931832 1.176040 -0.498695 6 6 0 2.777046 0.153644 -0.768383 7 1 0 -1.243835 0.123242 2.087462 8 1 0 3.224107 -1.960383 -0.478614 9 1 0 1.221811 -2.393546 0.938582 10 6 0 -0.676432 -0.625212 1.546782 11 6 0 -0.134015 2.018845 0.527979 12 1 0 2.102772 2.174716 -0.901583 13 1 0 3.658965 0.286254 -1.391243 14 1 0 -0.066024 2.947396 -0.025806 15 16 0 -2.065031 -0.280709 -0.290080 16 8 0 -1.767788 1.132152 -0.446304 17 8 0 -1.814976 -1.380488 -1.162525 18 1 0 -0.888814 2.036803 1.306715 19 1 0 -0.905173 -1.632399 1.871666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573250 0.8106897 0.6892843 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0721597126 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\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001727 -0.000902 -0.001144 Ang= -0.26 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) = -0.540735109843E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 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 -0.000006026 -0.000004297 0.000007357 2 6 0.000009591 -0.000014989 -0.000016552 3 6 -0.000146303 -0.000022865 -0.000015771 4 6 0.000025384 0.000084302 0.000026589 5 6 0.000000995 -0.000010148 -0.000000220 6 6 -0.000004039 0.000005941 -0.000000349 7 1 -0.000037337 -0.000038615 -0.000078114 8 1 -0.000000286 -0.000000039 0.000000181 9 1 0.000000688 0.000001661 0.000001893 10 6 0.000026715 0.000063237 -0.000086653 11 6 -0.000121021 -0.000034278 -0.000042560 12 1 0.000001070 -0.000000410 -0.000000249 13 1 0.000000175 0.000000896 0.000000706 14 1 0.000040586 -0.000017301 -0.000018460 15 16 0.000174210 -0.000021842 0.000176181 16 8 0.000073420 -0.000071601 0.000098171 17 8 -0.000002463 0.000026550 0.000044754 18 1 0.000027244 0.000009574 -0.000002199 19 1 -0.000062602 0.000044225 -0.000094705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176181 RMS 0.000055099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000762688 RMS 0.000168242 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08344 0.00371 0.00801 0.00857 0.01108 Eigenvalues --- 0.01372 0.01684 0.01882 0.02206 0.02280 Eigenvalues --- 0.02424 0.02712 0.02861 0.03038 0.03215 Eigenvalues --- 0.03620 0.06298 0.07809 0.07945 0.08544 Eigenvalues --- 0.09544 0.10296 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13772 0.14834 0.15011 0.16491 Eigenvalues --- 0.19264 0.22576 0.24788 0.26262 0.26364 Eigenvalues --- 0.26806 0.27164 0.27488 0.28010 0.28066 Eigenvalues --- 0.29645 0.40546 0.41529 0.43216 0.46006 Eigenvalues --- 0.49300 0.58399 0.63854 0.66634 0.70559 Eigenvalues --- 0.83104 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 R18 1 -0.67846 0.25750 -0.24854 0.24741 0.19856 D17 A29 R7 R20 A25 1 -0.19044 -0.16278 0.15230 -0.14955 0.14221 RFO step: Lambda0=3.533000531D-06 Lambda=-5.38844125D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192521 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55887 0.00001 0.00000 -0.00012 -0.00012 2.55875 R2 2.73735 0.00004 0.00000 0.00015 0.00015 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75991 0.00000 0.00000 0.00018 0.00018 2.76008 R5 2.05902 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75913 -0.00012 0.00000 0.00044 0.00044 2.75957 R7 2.59738 -0.00008 0.00000 -0.00029 -0.00029 2.59709 R8 2.75802 -0.00002 0.00000 0.00031 0.00031 2.75833 R9 2.58661 -0.00017 0.00000 -0.00058 -0.00058 2.58603 R10 2.55806 0.00001 0.00000 -0.00015 -0.00015 2.55791 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 R13 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R14 2.04606 -0.00006 0.00000 -0.00003 -0.00003 2.04602 R15 2.04711 0.00000 0.00000 -0.00003 -0.00003 2.04708 R16 3.96602 -0.00025 0.00000 0.00666 0.00666 3.97268 R17 2.04970 -0.00002 0.00000 -0.00021 -0.00021 2.04949 R18 2.74429 -0.00002 0.00000 -0.00069 -0.00069 2.74361 R19 2.69457 -0.00005 0.00000 -0.00003 -0.00003 2.69454 R20 4.08114 -0.00006 0.00000 0.00043 0.00043 4.08156 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12090 0.00000 0.00000 0.00006 0.00006 2.12096 A3 2.05363 0.00000 0.00000 -0.00003 -0.00003 2.05360 A4 2.12223 -0.00004 0.00000 0.00010 0.00010 2.12233 A5 2.11814 0.00002 0.00000 -0.00001 -0.00001 2.11814 A6 2.04281 0.00002 0.00000 -0.00010 -0.00010 2.04272 A7 2.05207 0.00003 0.00000 -0.00003 -0.00003 2.05204 A8 2.10249 0.00013 0.00000 -0.00025 -0.00025 2.10224 A9 2.12176 -0.00017 0.00000 0.00031 0.00031 2.12207 A10 2.06110 0.00005 0.00000 -0.00021 -0.00021 2.06089 A11 2.11209 -0.00035 0.00000 0.00033 0.00033 2.11242 A12 2.10331 0.00029 0.00000 -0.00015 -0.00015 2.10316 A13 2.12362 -0.00005 0.00000 0.00014 0.00014 2.12376 A14 2.04155 0.00002 0.00000 -0.00013 -0.00013 2.04142 A15 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A16 2.09822 0.00000 0.00000 0.00004 0.00004 2.09826 A17 2.05765 0.00000 0.00000 -0.00007 -0.00007 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.14292 0.00004 0.00000 0.00022 0.00022 2.14315 A20 2.11754 0.00004 0.00000 0.00028 0.00028 2.11782 A21 1.96290 -0.00003 0.00000 0.00007 0.00007 1.96297 A22 2.13334 0.00000 0.00000 -0.00033 -0.00033 2.13301 A23 1.70547 -0.00076 0.00000 -0.00118 -0.00118 1.70430 A24 2.16357 0.00009 0.00000 0.00057 0.00057 2.16414 A25 1.74537 0.00061 0.00000 0.00203 0.00203 1.74740 A26 1.97851 -0.00007 0.00000 0.00003 0.00003 1.97854 A27 2.27663 0.00004 0.00000 0.00044 0.00044 2.27707 A28 2.11816 -0.00047 0.00000 0.00020 0.00020 2.11836 A29 1.98616 -0.00033 0.00000 0.00093 0.00093 1.98709 D1 -0.01474 -0.00004 0.00000 0.00002 0.00002 -0.01472 D2 3.12831 -0.00007 0.00000 0.00008 0.00008 3.12839 D3 3.13228 0.00001 0.00000 0.00000 0.00000 3.13228 D4 -0.00786 -0.00003 0.00000 0.00007 0.00007 -0.00780 D5 0.00182 0.00003 0.00000 -0.00014 -0.00014 0.00168 D6 -3.13237 0.00004 0.00000 -0.00016 -0.00016 -3.13253 D7 3.13820 -0.00001 0.00000 -0.00012 -0.00012 3.13807 D8 0.00400 -0.00001 0.00000 -0.00014 -0.00014 0.00386 D9 0.00246 -0.00002 0.00000 0.00030 0.00030 0.00276 D10 3.02042 -0.00016 0.00000 0.00054 0.00054 3.02096 D11 -3.14052 0.00001 0.00000 0.00024 0.00024 -3.14028 D12 -0.12257 -0.00012 0.00000 0.00048 0.00048 -0.12209 D13 0.02136 0.00009 0.00000 -0.00050 -0.00050 0.02086 D14 3.03958 0.00000 0.00000 -0.00078 -0.00078 3.03879 D15 -2.99515 0.00020 0.00000 -0.00070 -0.00070 -2.99585 D16 0.02307 0.00012 0.00000 -0.00098 -0.00098 0.02208 D17 2.79725 0.00013 0.00000 0.00101 0.00101 2.79826 D18 0.04797 -0.00003 0.00000 -0.00079 -0.00079 0.04717 D19 -0.47300 0.00001 0.00000 0.00123 0.00123 -0.47176 D20 3.06091 -0.00016 0.00000 -0.00057 -0.00057 3.06034 D21 -0.03486 -0.00010 0.00000 0.00040 0.00040 -0.03446 D22 3.11753 -0.00007 0.00000 0.00036 0.00036 3.11789 D23 -3.05372 0.00003 0.00000 0.00065 0.00065 -3.05308 D24 0.09867 0.00007 0.00000 0.00061 0.00061 0.09928 D25 -2.90612 0.00030 0.00000 0.00080 0.00080 -2.90532 D26 -1.03834 0.00052 0.00000 0.00236 0.00236 -1.03598 D27 0.37802 0.00012 0.00000 -0.00168 -0.00168 0.37634 D28 0.10912 0.00019 0.00000 0.00050 0.00050 0.10963 D29 1.97690 0.00041 0.00000 0.00206 0.00206 1.97896 D30 -2.88992 0.00001 0.00000 -0.00198 -0.00198 -2.89190 D31 0.02347 0.00004 0.00000 -0.00007 -0.00007 0.02339 D32 -3.12583 0.00003 0.00000 -0.00005 -0.00005 -3.12588 D33 -3.12939 0.00001 0.00000 -0.00003 -0.00003 -3.12943 D34 0.00450 0.00000 0.00000 -0.00001 -0.00001 0.00448 D35 0.69793 0.00006 0.00000 -0.00061 -0.00061 0.69732 D36 2.87574 0.00000 0.00000 -0.00075 -0.00075 2.87500 D37 -1.78130 -0.00002 0.00000 -0.00016 -0.00016 -1.78146 D38 -2.34450 0.00005 0.00000 -0.00004 -0.00004 -2.34454 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.006925 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-9.276560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544173 -1.107781 -0.277206 2 6 0 1.472633 -1.387109 0.502014 3 6 0 0.508674 -0.355551 0.876108 4 6 0 0.737750 0.997066 0.375683 5 6 0 1.895126 1.224729 -0.484090 6 6 0 2.763264 0.230917 -0.785539 7 1 0 -1.224300 0.031844 2.110330 8 1 0 3.267505 -1.876867 -0.548579 9 1 0 1.292633 -2.393402 0.879107 10 6 0 -0.643127 -0.689226 1.547503 11 6 0 -0.180651 1.990457 0.581658 12 1 0 2.036057 2.236297 -0.865898 13 1 0 3.634738 0.400228 -1.414198 14 1 0 -0.142460 2.932022 0.047364 15 16 0 -2.060469 -0.345362 -0.264234 16 8 0 -1.803712 1.077699 -0.394055 17 8 0 -1.791326 -1.419949 -1.162000 18 1 0 -0.928657 1.971509 1.366748 19 1 0 -0.842438 -1.709087 1.851508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354033 0.000000 3 C 2.457486 1.460573 0.000000 4 C 2.849527 2.498059 1.460299 0.000000 5 C 2.429952 2.823578 2.503931 1.459643 0.000000 6 C 1.448626 2.437525 2.861502 2.457260 1.353587 7 H 4.604395 3.445802 2.162539 2.791110 4.229043 8 H 1.090113 2.136627 3.457641 3.938706 3.392268 9 H 2.134534 1.089599 2.183446 3.472262 3.913077 10 C 3.696435 2.461002 1.374320 2.474583 3.772707 11 C 4.214426 3.761335 2.462848 1.368471 2.455811 12 H 3.433307 3.913783 3.476372 2.182388 1.090372 13 H 2.180866 3.397225 3.948288 3.457228 2.138026 14 H 4.862443 4.633586 3.452380 2.150958 2.710913 15 S 4.667352 3.762338 2.810869 3.168855 4.261485 16 O 4.867656 4.196743 3.002441 2.656695 3.702853 17 O 4.435860 3.663802 3.252203 3.821341 4.587353 18 H 4.923937 4.218325 2.778823 2.169945 3.457893 19 H 4.045012 2.698955 2.146850 3.463858 4.642902 6 7 8 9 10 6 C 0.000000 7 H 4.932175 0.000000 8 H 2.180175 5.557813 0.000000 9 H 3.438147 3.705762 2.491028 0.000000 10 C 4.230041 1.083733 4.593157 2.664233 0.000000 11 C 3.692132 2.694848 5.303151 4.634356 2.885730 12 H 2.134675 4.934316 4.305261 5.003183 4.643406 13 H 1.087817 6.014005 2.463599 4.306864 5.315892 14 H 4.053755 3.719844 5.925236 5.577762 3.951521 15 S 4.885925 2.545589 5.551006 4.092064 2.325831 16 O 4.661284 2.775153 5.871165 4.822534 2.870300 17 O 4.859153 3.624550 5.116330 3.824203 3.032114 18 H 4.614356 2.098242 6.007183 4.921825 2.682109 19 H 4.870187 1.801012 4.762373 2.443844 1.082710 11 12 13 14 15 11 C 0.000000 12 H 2.658881 0.000000 13 H 4.590148 2.495509 0.000000 14 H 1.083270 2.462522 4.776334 0.000000 15 S 3.115333 4.879395 5.857790 3.810132 0.000000 16 O 2.102253 4.038417 5.574621 2.528462 1.451855 17 O 4.155175 5.301384 5.728771 4.808427 1.425888 18 H 1.084545 3.720799 5.570202 1.811481 3.051065 19 H 3.967002 5.588925 5.929515 5.028399 2.796374 16 17 18 19 16 O 0.000000 17 O 2.613070 0.000000 18 H 2.159871 4.317493 0.000000 19 H 3.705776 3.172572 3.713382 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 2.515953 -1.170362 -0.231218 2 6 0 1.428409 -1.401732 0.541518 3 6 0 0.489767 -0.335382 0.880815 4 6 0 0.762339 0.998467 0.352585 5 6 0 1.935119 1.173963 -0.498499 6 6 0 2.778241 0.149674 -0.767153 7 1 0 -1.245195 0.128428 2.085542 8 1 0 3.220325 -1.965344 -0.476595 9 1 0 1.216000 -2.393685 0.939182 10 6 0 -0.678337 -0.621304 1.546050 11 6 0 -0.129977 2.021542 0.525216 12 1 0 2.108677 2.172169 -0.901455 13 1 0 3.661047 0.280136 -1.389229 14 1 0 -0.059392 2.949150 -0.029793 15 16 0 -2.065277 -0.279794 -0.289504 16 8 0 -1.767162 1.132199 -0.448520 17 8 0 -1.816539 -1.381811 -1.159470 18 1 0 -0.886875 2.041498 1.301712 19 1 0 -0.909618 -1.627958 1.870731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575074 0.8108270 0.6889924 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0696319283 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\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000732 0.000113 0.000570 Ang= 0.11 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) = -0.540825584420E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9998 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 0.000005027 0.000007717 -0.000004825 2 6 -0.000007850 0.000001133 0.000003989 3 6 0.000013008 0.000006973 -0.000017388 4 6 0.000041915 -0.000031794 0.000001371 5 6 -0.000010859 0.000004062 0.000012610 6 6 0.000003633 -0.000011876 0.000000345 7 1 0.000002350 -0.000003948 -0.000002493 8 1 -0.000000170 0.000000069 -0.000000023 9 1 -0.000000228 0.000000158 -0.000000302 10 6 -0.000023308 0.000012921 -0.000009471 11 6 -0.000082555 -0.000002567 -0.000033804 12 1 0.000000216 -0.000000213 0.000000160 13 1 -0.000000454 -0.000000059 0.000000074 14 1 0.000020858 0.000012106 0.000005479 15 16 0.000012761 -0.000047894 0.000024954 16 8 0.000018891 0.000048808 0.000010152 17 8 0.000000393 0.000002163 0.000003717 18 1 0.000007520 -0.000001617 0.000010858 19 1 -0.000001150 0.000003860 -0.000005404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082555 RMS 0.000018492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000067860 RMS 0.000018558 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06882 0.00143 0.00766 0.00852 0.01103 Eigenvalues --- 0.01248 0.01695 0.01849 0.02211 0.02280 Eigenvalues --- 0.02439 0.02695 0.02789 0.03038 0.03173 Eigenvalues --- 0.03598 0.06243 0.07806 0.07911 0.08541 Eigenvalues --- 0.09542 0.10294 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13773 0.14834 0.15004 0.16491 Eigenvalues --- 0.19264 0.22268 0.24652 0.26262 0.26363 Eigenvalues --- 0.26800 0.27159 0.27487 0.27996 0.28064 Eigenvalues --- 0.29585 0.40536 0.41526 0.43176 0.45991 Eigenvalues --- 0.49291 0.58344 0.63854 0.66627 0.70555 Eigenvalues --- 0.82980 Eigenvectors required to have negative eigenvalues: R16 D19 D30 D27 D17 1 -0.64337 -0.26881 0.23921 0.23441 -0.20919 R18 A29 A25 D18 R7 1 0.19493 -0.17627 0.16678 0.16266 0.15271 RFO step: Lambda0=1.364363475D-07 Lambda=-1.58127731D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121514 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00003 -0.00003 2.55872 R2 2.73751 0.00000 0.00000 0.00005 0.00005 2.73756 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76008 -0.00001 0.00000 0.00003 0.00003 2.76012 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75957 -0.00003 0.00000 0.00014 0.00014 2.75971 R7 2.59709 0.00001 0.00000 -0.00013 -0.00013 2.59696 R8 2.75833 -0.00001 0.00000 0.00003 0.00003 2.75836 R9 2.58603 0.00003 0.00000 -0.00014 -0.00014 2.58589 R10 2.55791 0.00001 0.00000 -0.00003 -0.00003 2.55788 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R14 2.04602 0.00000 0.00000 -0.00002 -0.00002 2.04601 R15 2.04708 0.00001 0.00000 -0.00001 -0.00001 2.04708 R16 3.97268 -0.00004 0.00000 0.00262 0.00262 3.97530 R17 2.04949 0.00000 0.00000 0.00000 0.00000 2.04950 R18 2.74361 0.00005 0.00000 -0.00009 -0.00009 2.74352 R19 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R20 4.08156 -0.00001 0.00000 0.00009 0.00009 4.08165 A1 2.10862 0.00000 0.00000 0.00002 0.00002 2.10864 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00002 -0.00002 2.05358 A4 2.12233 -0.00001 0.00000 -0.00001 -0.00001 2.12231 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05204 0.00001 0.00000 0.00000 0.00000 2.05204 A8 2.10224 0.00002 0.00000 0.00005 0.00005 2.10229 A9 2.12207 -0.00003 0.00000 -0.00002 -0.00002 2.12205 A10 2.06089 0.00001 0.00000 0.00000 0.00000 2.06089 A11 2.11242 -0.00004 0.00000 -0.00009 -0.00009 2.11232 A12 2.10316 0.00003 0.00000 0.00016 0.00016 2.10332 A13 2.12376 -0.00001 0.00000 -0.00001 -0.00001 2.12375 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00002 0.00002 2.11798 A16 2.09826 0.00000 0.00000 0.00003 0.00003 2.09829 A17 2.05758 0.00000 0.00000 -0.00003 -0.00003 2.05755 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14315 0.00000 0.00000 0.00008 0.00008 2.14323 A20 2.11782 0.00000 0.00000 0.00008 0.00008 2.11791 A21 1.96297 0.00000 0.00000 -0.00004 -0.00004 1.96292 A22 2.13301 0.00000 0.00000 0.00002 0.00002 2.13303 A23 1.70430 -0.00007 0.00000 -0.00034 -0.00034 1.70396 A24 2.16414 0.00000 0.00000 -0.00004 -0.00004 2.16411 A25 1.74740 0.00007 0.00000 0.00200 0.00200 1.74940 A26 1.97854 0.00000 0.00000 -0.00006 -0.00006 1.97848 A27 2.27707 0.00000 0.00000 0.00011 0.00011 2.27717 A28 2.11836 -0.00005 0.00000 -0.00062 -0.00062 2.11774 A29 1.98709 -0.00004 0.00000 -0.00102 -0.00102 1.98607 D1 -0.01472 0.00000 0.00000 -0.00020 -0.00020 -0.01492 D2 3.12839 -0.00001 0.00000 -0.00034 -0.00034 3.12805 D3 3.13228 0.00000 0.00000 -0.00008 -0.00008 3.13220 D4 -0.00780 0.00000 0.00000 -0.00022 -0.00022 -0.00801 D5 0.00168 0.00000 0.00000 -0.00038 -0.00038 0.00130 D6 -3.13253 0.00000 0.00000 -0.00031 -0.00031 -3.13284 D7 3.13807 0.00000 0.00000 -0.00050 -0.00050 3.13757 D8 0.00386 0.00000 0.00000 -0.00043 -0.00043 0.00343 D9 0.00276 0.00000 0.00000 0.00101 0.00101 0.00378 D10 3.02096 -0.00001 0.00000 0.00128 0.00128 3.02224 D11 -3.14028 0.00000 0.00000 0.00115 0.00115 -3.13914 D12 -0.12209 -0.00001 0.00000 0.00142 0.00142 -0.12067 D13 0.02086 0.00001 0.00000 -0.00125 -0.00125 0.01962 D14 3.03879 0.00000 0.00000 -0.00066 -0.00066 3.03813 D15 -2.99585 0.00001 0.00000 -0.00152 -0.00152 -2.99737 D16 0.02208 0.00001 0.00000 -0.00094 -0.00094 0.02115 D17 2.79826 0.00000 0.00000 0.00076 0.00076 2.79902 D18 0.04717 0.00000 0.00000 0.00036 0.00036 0.04754 D19 -0.47176 0.00000 0.00000 0.00104 0.00104 -0.47072 D20 3.06034 -0.00001 0.00000 0.00065 0.00065 3.06098 D21 -0.03446 -0.00001 0.00000 0.00073 0.00073 -0.03373 D22 3.11789 -0.00001 0.00000 0.00061 0.00061 3.11850 D23 -3.05308 0.00000 0.00000 0.00016 0.00016 -3.05291 D24 0.09928 0.00001 0.00000 0.00004 0.00004 0.09932 D25 -2.90532 0.00001 0.00000 -0.00205 -0.00205 -2.90737 D26 -1.03598 0.00005 0.00000 0.00018 0.00018 -1.03581 D27 0.37634 0.00002 0.00000 -0.00141 -0.00141 0.37494 D28 0.10963 0.00001 0.00000 -0.00146 -0.00146 0.10817 D29 1.97896 0.00004 0.00000 0.00077 0.00077 1.97973 D30 -2.89190 0.00001 0.00000 -0.00082 -0.00082 -2.89271 D31 0.02339 0.00000 0.00000 0.00010 0.00010 0.02349 D32 -3.12588 0.00000 0.00000 0.00002 0.00002 -3.12586 D33 -3.12943 0.00000 0.00000 0.00023 0.00023 -3.12920 D34 0.00448 0.00000 0.00000 0.00015 0.00015 0.00463 D35 0.69732 0.00000 0.00000 0.00120 0.00120 0.69852 D36 2.87500 0.00000 0.00000 0.00169 0.00169 2.87669 D37 -1.78146 0.00000 0.00000 -0.00118 -0.00118 -1.78264 D38 -2.34454 0.00001 0.00000 -0.00065 -0.00065 -2.34519 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003986 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-1.084524D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543940 -1.107739 -0.277656 2 6 0 1.472056 -1.387144 0.501036 3 6 0 0.508530 -0.355364 0.875706 4 6 0 0.737769 0.997327 0.375340 5 6 0 1.895736 1.225117 -0.483631 6 6 0 2.763759 0.231220 -0.785063 7 1 0 -1.223941 0.032629 2.110405 8 1 0 3.266986 -1.876963 -0.549404 9 1 0 1.291350 -2.393677 0.877160 10 6 0 -0.642874 -0.688692 1.547808 11 6 0 -0.180643 1.990617 0.581246 12 1 0 2.037105 2.236818 -0.864922 13 1 0 3.635672 0.400608 -1.413096 14 1 0 -0.141341 2.932953 0.048398 15 16 0 -2.060709 -0.346349 -0.263563 16 8 0 -1.804294 1.076554 -0.395252 17 8 0 -1.791959 -1.422058 -1.160075 18 1 0 -0.929555 1.970967 1.365457 19 1 0 -0.842172 -1.708392 1.852330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354018 0.000000 3 C 2.457479 1.460592 0.000000 4 C 2.849555 2.498135 1.460373 0.000000 5 C 2.429981 2.823646 2.504007 1.459659 0.000000 6 C 1.448652 2.437549 2.861519 2.457253 1.353572 7 H 4.604368 3.445900 2.162517 2.790950 4.228881 8 H 1.090114 2.136614 3.457641 3.938735 3.392279 9 H 2.134530 1.089602 2.183467 3.472346 3.913145 10 C 3.696445 2.460995 1.374249 2.474574 3.772790 11 C 4.214366 3.761265 2.462782 1.368394 2.455871 12 H 3.433340 3.913850 3.476454 2.182398 1.090371 13 H 2.180874 3.397233 3.948307 3.457227 2.138013 14 H 4.862534 4.633699 3.452506 2.150900 2.710986 15 S 4.667195 3.761422 2.810518 3.169408 4.262792 16 O 4.867454 4.196142 3.002479 2.657475 3.704065 17 O 4.435930 3.662554 3.251844 3.822362 4.589575 18 H 4.923761 4.218041 2.778446 2.169856 3.457988 19 H 4.045168 2.699046 2.146830 3.463904 4.643095 6 7 8 9 10 6 C 0.000000 7 H 4.932031 0.000000 8 H 2.180186 5.557838 0.000000 9 H 3.438176 3.706015 2.491027 0.000000 10 C 4.230092 1.083724 4.593179 2.664201 0.000000 11 C 3.692124 2.694535 5.303084 4.634260 2.885584 12 H 2.134673 4.934110 4.305271 5.003248 4.643508 13 H 1.087819 6.013844 2.463580 4.306872 5.315965 14 H 4.053841 3.719647 5.925315 5.577853 3.951718 15 S 4.886824 2.545493 5.550570 4.090122 2.325623 16 O 4.661937 2.775771 5.870683 4.821260 2.870622 17 O 4.860919 3.624197 5.115934 3.821147 3.031642 18 H 4.614328 2.097324 6.007014 4.921481 2.681273 19 H 4.870388 1.800974 4.762554 2.443868 1.082702 11 12 13 14 15 11 C 0.000000 12 H 2.659027 0.000000 13 H 4.590185 2.495512 0.000000 14 H 1.083267 2.462598 4.776460 0.000000 15 S 3.116049 4.881237 5.859022 3.812495 0.000000 16 O 2.103640 4.040192 5.575495 2.531492 1.451808 17 O 4.156307 5.304359 5.731083 4.811556 1.425872 18 H 1.084547 3.721067 5.570250 1.811447 3.050110 19 H 3.966856 5.589131 5.929754 5.028660 2.795890 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 2.159916 4.316790 0.000000 19 H 3.705838 3.171541 3.712461 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 2.515087 -1.171772 -0.231130 2 6 0 1.426921 -1.402322 0.540947 3 6 0 0.489386 -0.335038 0.880451 4 6 0 0.763118 0.998588 0.352054 5 6 0 1.936739 1.173237 -0.498072 6 6 0 2.779088 0.148236 -0.766364 7 1 0 -1.244938 0.130797 2.085275 8 1 0 3.218669 -1.967424 -0.476607 9 1 0 1.213069 -2.394291 0.937807 10 6 0 -0.678621 -0.619675 1.546262 11 6 0 -0.128540 2.022205 0.524267 12 1 0 2.111480 2.171374 -0.900683 13 1 0 3.662517 0.278047 -1.387696 14 1 0 -0.056116 2.950423 -0.029479 15 16 0 -2.065574 -0.279088 -0.289190 16 8 0 -1.766794 1.132476 -0.450314 17 8 0 -1.817889 -1.382535 -1.157619 18 1 0 -0.886464 2.042140 1.299763 19 1 0 -0.910631 -1.625933 1.871624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576226 0.8107785 0.6887852 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610771532 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\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000253 0.000017 0.000259 Ang= 0.04 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) = -0.540815261184E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9998 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 -0.000003724 -0.000003853 -0.000003495 2 6 0.000000750 0.000000225 -0.000001181 3 6 0.000005344 -0.000004787 -0.000019752 4 6 -0.000005680 0.000007753 0.000029135 5 6 0.000002832 -0.000001561 -0.000008183 6 6 -0.000000829 0.000004765 0.000000816 7 1 0.000003433 0.000006131 0.000009336 8 1 0.000000855 0.000000468 0.000000876 9 1 0.000004518 0.000001564 0.000007990 10 6 0.000009144 -0.000009304 0.000027627 11 6 0.000057906 0.000030950 0.000044892 12 1 0.000000388 0.000000702 0.000001690 13 1 -0.000000322 -0.000000585 -0.000001087 14 1 -0.000022410 -0.000019469 -0.000033694 15 16 -0.000030046 0.000023454 -0.000045854 16 8 -0.000015443 -0.000026305 0.000011771 17 8 -0.000000525 -0.000005228 -0.000007757 18 1 -0.000005653 0.000004385 -0.000009583 19 1 -0.000000539 -0.000009305 -0.000003546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057906 RMS 0.000016748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109353 RMS 0.000026046 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08459 0.00622 0.00775 0.00867 0.01098 Eigenvalues --- 0.01554 0.01702 0.01909 0.02257 0.02282 Eigenvalues --- 0.02503 0.02711 0.02886 0.03039 0.03230 Eigenvalues --- 0.03588 0.06283 0.07818 0.07937 0.08544 Eigenvalues --- 0.09544 0.10295 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13777 0.14834 0.15009 0.16491 Eigenvalues --- 0.19265 0.22529 0.24754 0.26262 0.26364 Eigenvalues --- 0.26804 0.27160 0.27487 0.28008 0.28065 Eigenvalues --- 0.29617 0.40540 0.41536 0.43205 0.45992 Eigenvalues --- 0.49308 0.58458 0.63854 0.66623 0.70561 Eigenvalues --- 0.83226 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.67950 -0.26404 0.26222 0.24763 -0.20170 R18 R7 A29 R20 D18 1 0.19683 0.15204 -0.15049 -0.14093 0.13420 RFO step: Lambda0=1.462785463D-07 Lambda=-3.51342117D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079508 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00000 0.00000 0.00002 0.00002 2.55874 R2 2.73756 0.00000 0.00000 -0.00004 -0.00004 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00002 -0.00002 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75971 0.00002 0.00000 -0.00010 -0.00010 2.75961 R7 2.59696 0.00001 0.00000 0.00008 0.00008 2.59704 R8 2.75836 0.00001 0.00000 -0.00001 -0.00001 2.75834 R9 2.58589 0.00001 0.00000 0.00012 0.00012 2.58601 R10 2.55788 0.00000 0.00000 0.00002 0.00002 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00001 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00001 0.00000 0.00001 0.00001 2.04602 R15 2.04708 0.00000 0.00000 0.00003 0.00003 2.04710 R16 3.97530 0.00005 0.00000 -0.00146 -0.00146 3.97385 R17 2.04950 0.00000 0.00000 -0.00001 -0.00001 2.04948 R18 2.74352 -0.00002 0.00000 0.00006 0.00006 2.74358 R19 2.69451 0.00001 0.00000 0.00001 0.00001 2.69452 R20 4.08165 0.00000 0.00000 -0.00016 -0.00016 4.08149 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05358 0.00000 0.00000 0.00002 0.00002 2.05360 A4 2.12231 0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10229 -0.00002 0.00000 -0.00005 -0.00005 2.10224 A9 2.12205 0.00003 0.00000 0.00003 0.00003 2.12208 A10 2.06089 -0.00001 0.00000 -0.00002 -0.00002 2.06087 A11 2.11232 0.00006 0.00000 0.00012 0.00012 2.11244 A12 2.10332 -0.00005 0.00000 -0.00016 -0.00016 2.10317 A13 2.12375 0.00001 0.00000 0.00002 0.00002 2.12377 A14 2.04141 -0.00001 0.00000 0.00000 0.00000 2.04141 A15 2.11798 0.00000 0.00000 -0.00002 -0.00002 2.11795 A16 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A17 2.05755 0.00000 0.00000 0.00002 0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14323 0.00000 0.00000 -0.00007 -0.00007 2.14317 A20 2.11791 0.00000 0.00000 -0.00006 -0.00006 2.11785 A21 1.96292 0.00001 0.00000 0.00009 0.00009 1.96301 A22 2.13303 -0.00001 0.00000 -0.00012 -0.00012 2.13291 A23 1.70396 0.00011 0.00000 0.00033 0.00033 1.70429 A24 2.16411 0.00000 0.00000 0.00006 0.00006 2.16416 A25 1.74940 -0.00010 0.00000 -0.00135 -0.00135 1.74805 A26 1.97848 0.00001 0.00000 0.00012 0.00012 1.97861 A27 2.27717 0.00000 0.00000 -0.00005 -0.00005 2.27712 A28 2.11774 0.00010 0.00000 0.00050 0.00050 2.11824 A29 1.98607 0.00008 0.00000 0.00095 0.00095 1.98702 D1 -0.01492 0.00001 0.00000 0.00021 0.00021 -0.01471 D2 3.12805 0.00001 0.00000 0.00036 0.00036 3.12841 D3 3.13220 0.00000 0.00000 0.00007 0.00007 3.13227 D4 -0.00801 0.00001 0.00000 0.00022 0.00022 -0.00779 D5 0.00130 0.00000 0.00000 0.00024 0.00024 0.00154 D6 -3.13284 0.00000 0.00000 0.00016 0.00016 -3.13268 D7 3.13757 0.00000 0.00000 0.00037 0.00037 3.13794 D8 0.00343 0.00000 0.00000 0.00029 0.00029 0.00372 D9 0.00378 0.00000 0.00000 -0.00072 -0.00072 0.00306 D10 3.02224 0.00002 0.00000 -0.00082 -0.00082 3.02143 D11 -3.13914 -0.00001 0.00000 -0.00087 -0.00087 -3.14000 D12 -0.12067 0.00001 0.00000 -0.00096 -0.00096 -0.12164 D13 0.01962 -0.00001 0.00000 0.00080 0.00080 0.02041 D14 3.03813 0.00000 0.00000 0.00027 0.00027 3.03840 D15 -2.99737 -0.00002 0.00000 0.00090 0.00090 -2.99647 D16 0.02115 -0.00002 0.00000 0.00037 0.00037 0.02152 D17 2.79902 -0.00002 0.00000 -0.00048 -0.00048 2.79854 D18 0.04754 -0.00001 0.00000 -0.00038 -0.00038 0.04715 D19 -0.47072 0.00000 0.00000 -0.00059 -0.00059 -0.47131 D20 3.06098 0.00000 0.00000 -0.00049 -0.00049 3.06050 D21 -0.03373 0.00001 0.00000 -0.00040 -0.00040 -0.03413 D22 3.11850 0.00001 0.00000 -0.00030 -0.00030 3.11819 D23 -3.05291 0.00000 0.00000 0.00011 0.00011 -3.05280 D24 0.09932 0.00000 0.00000 0.00020 0.00020 0.09952 D25 -2.90737 -0.00001 0.00000 0.00168 0.00168 -2.90569 D26 -1.03581 -0.00006 0.00000 0.00021 0.00021 -1.03559 D27 0.37494 -0.00001 0.00000 0.00112 0.00112 0.37606 D28 0.10817 0.00000 0.00000 0.00115 0.00115 0.10932 D29 1.97973 -0.00006 0.00000 -0.00032 -0.00032 1.97941 D30 -2.89271 -0.00001 0.00000 0.00059 0.00059 -2.89212 D31 0.02349 0.00000 0.00000 -0.00013 -0.00013 0.02336 D32 -3.12586 0.00000 0.00000 -0.00005 -0.00005 -3.12591 D33 -3.12920 0.00000 0.00000 -0.00023 -0.00023 -3.12943 D34 0.00463 0.00000 0.00000 -0.00015 -0.00015 0.00449 D35 0.69852 -0.00001 0.00000 -0.00122 -0.00122 0.69730 D36 2.87669 -0.00001 0.00000 -0.00163 -0.00163 2.87506 D37 -1.78264 0.00001 0.00000 0.00105 0.00105 -1.78159 D38 -2.34519 -0.00001 0.00000 0.00060 0.00060 -2.34459 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002623 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-1.025316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544063 -1.107780 -0.277423 2 6 0 1.472422 -1.387121 0.501643 3 6 0 0.508638 -0.355475 0.875976 4 6 0 0.737802 0.997187 0.375648 5 6 0 1.895416 1.224894 -0.483806 6 6 0 2.763455 0.231031 -0.785351 7 1 0 -1.224101 0.032115 2.110432 8 1 0 3.267266 -1.876925 -0.548972 9 1 0 1.292199 -2.393486 0.878445 10 6 0 -0.642990 -0.689042 1.547667 11 6 0 -0.180634 1.990563 0.581447 12 1 0 2.036586 2.236543 -0.865315 13 1 0 3.635082 0.400375 -1.413789 14 1 0 -0.142043 2.932252 0.047377 15 16 0 -2.060675 -0.345846 -0.263988 16 8 0 -1.804170 1.077206 -0.394241 17 8 0 -1.791590 -1.420675 -1.161463 18 1 0 -0.928979 1.971494 1.366202 19 1 0 -0.842331 -1.708874 1.851736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457488 1.460582 0.000000 4 C 2.849555 2.498092 1.460321 0.000000 5 C 2.429960 2.823590 2.503943 1.459651 0.000000 6 C 1.448633 2.437526 2.861502 2.457271 1.353582 7 H 4.604375 3.445819 2.162520 2.791040 4.228969 8 H 1.090113 2.136624 3.457645 3.938734 3.392271 9 H 2.134534 1.089601 2.183451 3.472293 3.913090 10 C 3.696431 2.460986 1.374294 2.474588 3.772737 11 C 4.214423 3.761345 2.462872 1.368457 2.455809 12 H 3.433314 3.913796 3.476388 2.182391 1.090372 13 H 2.180867 3.397223 3.948289 3.457239 2.138023 14 H 4.862356 4.633556 3.452406 2.150899 2.710805 15 S 4.667368 3.762076 2.810867 3.169281 4.262182 16 O 4.867744 4.196614 3.002517 2.657208 3.703616 17 O 4.435912 3.663444 3.252208 3.821857 4.588275 18 H 4.923967 4.218351 2.778822 2.169938 3.457911 19 H 4.045034 2.698955 2.146838 3.463874 4.642954 6 7 8 9 10 6 C 0.000000 7 H 4.932112 0.000000 8 H 2.180178 5.557808 0.000000 9 H 3.438153 3.705819 2.491032 0.000000 10 C 4.230056 1.083725 4.593154 2.664197 0.000000 11 C 3.692120 2.694836 5.303143 4.634364 2.885765 12 H 2.134669 4.934232 4.305260 5.003197 4.643453 13 H 1.087817 6.013935 2.463593 4.306866 5.315916 14 H 4.053634 3.719925 5.925133 5.577742 3.951656 15 S 4.886392 2.545698 5.550889 4.091423 2.325877 16 O 4.661778 2.775263 5.871140 4.822129 2.870362 17 O 4.859838 3.624629 5.116184 3.823264 3.032154 18 H 4.614375 2.098134 6.007220 4.921848 2.682009 19 H 4.870231 1.801031 4.762397 2.443810 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590137 2.495502 0.000000 14 H 1.083281 2.462405 4.776200 0.000000 15 S 3.115786 4.880355 5.858373 3.811039 0.000000 16 O 2.102870 4.039477 5.575217 2.529602 1.451839 17 O 4.155654 5.302629 5.729630 4.809394 1.425877 18 H 1.084539 3.720819 5.570227 1.811525 3.050954 19 H 3.967029 5.588993 5.929572 5.028535 2.796157 16 17 18 19 16 O 0.000000 17 O 2.613081 0.000000 18 H 2.159832 4.317407 0.000000 19 H 3.705643 3.172306 3.713269 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 2.515610 -1.170961 -0.231188 2 6 0 1.427865 -1.401927 0.541375 3 6 0 0.489677 -0.335175 0.880702 4 6 0 0.762732 0.998562 0.352379 5 6 0 1.935838 1.173647 -0.498357 6 6 0 2.778589 0.149033 -0.766908 7 1 0 -1.244976 0.129494 2.085506 8 1 0 3.219645 -1.966236 -0.476585 9 1 0 1.214942 -2.393831 0.938890 10 6 0 -0.678365 -0.620562 1.546222 11 6 0 -0.129342 2.021893 0.524633 12 1 0 2.109929 2.171823 -0.901156 13 1 0 3.661613 0.279188 -1.388739 14 1 0 -0.058073 2.949513 -0.030290 15 16 0 -2.065484 -0.279604 -0.289358 16 8 0 -1.767218 1.132268 -0.449013 17 8 0 -1.817079 -1.382059 -1.158849 18 1 0 -0.886611 2.042059 1.300753 19 1 0 -0.909971 -1.627071 1.871109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575215 0.8107617 0.6888815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631491622 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\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 -0.000019 -0.000157 Ang= -0.02 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) = -0.540825193951E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9998 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 0.000000065 0.000000425 -0.000000267 2 6 -0.000000131 -0.000000075 0.000000306 3 6 0.000000088 0.000000471 0.000002000 4 6 0.000002499 -0.000001642 -0.000000091 5 6 -0.000000940 0.000000734 0.000001046 6 6 0.000000363 -0.000000724 0.000000311 7 1 -0.000000204 -0.000001438 -0.000001083 8 1 0.000000017 -0.000000014 0.000000130 9 1 0.000000034 0.000000022 -0.000000211 10 6 -0.000003195 0.000002029 -0.000007085 11 6 -0.000012490 -0.000007026 -0.000010032 12 1 -0.000000161 -0.000000186 -0.000000458 13 1 -0.000000184 0.000000025 -0.000000139 14 1 0.000003182 0.000002241 0.000003668 15 16 0.000004465 -0.000003496 0.000005959 16 8 0.000003854 0.000006628 0.000002424 17 8 0.000000789 0.000000888 0.000001760 18 1 0.000002023 -0.000000333 0.000001461 19 1 -0.000000075 0.000001469 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012490 RMS 0.000003149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016070 RMS 0.000004204 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08112 0.00539 0.00759 0.00869 0.01093 Eigenvalues --- 0.01599 0.01713 0.01862 0.02256 0.02282 Eigenvalues --- 0.02514 0.02714 0.02907 0.03041 0.03203 Eigenvalues --- 0.03583 0.06264 0.07794 0.07940 0.08542 Eigenvalues --- 0.09543 0.10295 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13778 0.14834 0.15009 0.16491 Eigenvalues --- 0.19257 0.22598 0.24779 0.26262 0.26364 Eigenvalues --- 0.26804 0.27159 0.27487 0.28015 0.28066 Eigenvalues --- 0.29605 0.40542 0.41557 0.43216 0.45989 Eigenvalues --- 0.49348 0.58581 0.63854 0.66621 0.70566 Eigenvalues --- 0.83463 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65853 -0.28405 0.26080 0.24810 -0.22134 R18 R7 D18 A29 A27 1 0.19647 0.15251 0.14470 -0.13959 -0.13958 RFO step: Lambda0=5.454752573D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97385 -0.00001 0.00000 0.00023 0.00023 3.97408 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R19 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 4.08149 0.00000 0.00000 0.00002 0.00002 4.08151 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00001 0.00000 0.00001 0.00001 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A20 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A23 1.70429 -0.00002 0.00000 -0.00001 -0.00001 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74805 0.00002 0.00000 0.00012 0.00012 1.74817 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97859 A27 2.27712 0.00000 0.00000 0.00002 0.00002 2.27715 A28 2.11824 -0.00002 0.00000 -0.00005 -0.00005 2.11818 A29 1.98702 -0.00001 0.00000 -0.00005 -0.00005 1.98697 D1 -0.01471 0.00000 0.00000 -0.00001 -0.00001 -0.01472 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13227 0.00000 0.00000 -0.00001 -0.00001 3.13227 D4 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D6 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D7 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D8 0.00372 0.00000 0.00000 0.00001 0.00001 0.00373 D9 0.00306 0.00000 0.00000 0.00001 0.00001 0.00307 D10 3.02143 0.00000 0.00000 0.00003 0.00003 3.02146 D11 -3.14000 0.00000 0.00000 0.00001 0.00001 -3.13999 D12 -0.12164 0.00000 0.00000 0.00004 0.00004 -0.12160 D13 0.02041 0.00000 0.00000 -0.00001 -0.00001 0.02040 D14 3.03840 0.00000 0.00000 0.00002 0.00002 3.03842 D15 -2.99647 0.00000 0.00000 -0.00003 -0.00003 -2.99650 D16 0.02152 0.00000 0.00000 0.00000 0.00000 0.02152 D17 2.79854 0.00000 0.00000 0.00008 0.00008 2.79862 D18 0.04715 0.00000 0.00000 0.00000 0.00000 0.04716 D19 -0.47131 0.00000 0.00000 0.00010 0.00010 -0.47120 D20 3.06050 0.00000 0.00000 0.00003 0.00003 3.06052 D21 -0.03413 0.00000 0.00000 0.00000 0.00000 -0.03413 D22 3.11819 0.00000 0.00000 -0.00001 -0.00001 3.11818 D23 -3.05280 0.00000 0.00000 -0.00002 -0.00002 -3.05283 D24 0.09952 0.00000 0.00000 -0.00004 -0.00004 0.09948 D25 -2.90569 0.00000 0.00000 -0.00017 -0.00017 -2.90585 D26 -1.03559 0.00001 0.00000 -0.00002 -0.00002 -1.03561 D27 0.37606 0.00000 0.00000 -0.00013 -0.00013 0.37593 D28 0.10932 0.00000 0.00000 -0.00014 -0.00014 0.10918 D29 1.97941 0.00001 0.00000 0.00001 0.00001 1.97943 D30 -2.89212 0.00000 0.00000 -0.00010 -0.00010 -2.89222 D31 0.02336 0.00000 0.00000 0.00000 0.00000 0.02336 D32 -3.12591 0.00000 0.00000 -0.00001 -0.00001 -3.12591 D33 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D34 0.00449 0.00000 0.00000 0.00001 0.00001 0.00450 D35 0.69730 0.00000 0.00000 0.00001 0.00001 0.69731 D36 2.87506 0.00000 0.00000 0.00006 0.00006 2.87512 D37 -1.78159 0.00000 0.00000 0.00000 0.00000 -1.78159 D38 -2.34459 0.00000 0.00000 0.00003 0.00003 -2.34455 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy= 4.028556D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4493 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5025 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7944 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3436 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4723 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2068 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6486 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9973 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1557 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3659 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4696 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.366 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2447 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4462 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4894 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7908 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2131 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1752 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.115 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.909 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9692 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0876 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.685 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.233 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3444 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7018 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0039 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3535 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9555 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6593 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9128 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.702 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4835 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.335 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5466 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2636 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4121 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7063 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3384 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1013 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3032 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2571 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9524 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7289 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0776 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544063 -1.107780 -0.277423 2 6 0 1.472422 -1.387121 0.501643 3 6 0 0.508638 -0.355475 0.875976 4 6 0 0.737802 0.997187 0.375648 5 6 0 1.895416 1.224894 -0.483806 6 6 0 2.763455 0.231031 -0.785351 7 1 0 -1.224101 0.032115 2.110432 8 1 0 3.267266 -1.876925 -0.548972 9 1 0 1.292199 -2.393486 0.878445 10 6 0 -0.642990 -0.689042 1.547667 11 6 0 -0.180634 1.990563 0.581447 12 1 0 2.036586 2.236543 -0.865315 13 1 0 3.635082 0.400375 -1.413789 14 1 0 -0.142043 2.932252 0.047377 15 16 0 -2.060675 -0.345846 -0.263988 16 8 0 -1.804170 1.077206 -0.394241 17 8 0 -1.791590 -1.420675 -1.161463 18 1 0 -0.928979 1.971494 1.366202 19 1 0 -0.842331 -1.708874 1.851736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457488 1.460582 0.000000 4 C 2.849555 2.498092 1.460321 0.000000 5 C 2.429960 2.823590 2.503943 1.459651 0.000000 6 C 1.448633 2.437526 2.861502 2.457271 1.353582 7 H 4.604375 3.445819 2.162520 2.791040 4.228969 8 H 1.090113 2.136624 3.457645 3.938734 3.392271 9 H 2.134534 1.089601 2.183451 3.472293 3.913090 10 C 3.696431 2.460986 1.374294 2.474588 3.772737 11 C 4.214423 3.761345 2.462872 1.368457 2.455809 12 H 3.433314 3.913796 3.476388 2.182391 1.090372 13 H 2.180867 3.397223 3.948289 3.457239 2.138023 14 H 4.862356 4.633556 3.452406 2.150899 2.710805 15 S 4.667368 3.762076 2.810867 3.169281 4.262182 16 O 4.867744 4.196614 3.002517 2.657208 3.703616 17 O 4.435912 3.663444 3.252208 3.821857 4.588275 18 H 4.923967 4.218351 2.778822 2.169938 3.457911 19 H 4.045034 2.698955 2.146838 3.463874 4.642954 6 7 8 9 10 6 C 0.000000 7 H 4.932112 0.000000 8 H 2.180178 5.557808 0.000000 9 H 3.438153 3.705819 2.491032 0.000000 10 C 4.230056 1.083725 4.593154 2.664197 0.000000 11 C 3.692120 2.694836 5.303143 4.634364 2.885765 12 H 2.134669 4.934232 4.305260 5.003197 4.643453 13 H 1.087817 6.013935 2.463593 4.306866 5.315916 14 H 4.053634 3.719925 5.925133 5.577742 3.951656 15 S 4.886392 2.545698 5.550889 4.091423 2.325877 16 O 4.661778 2.775263 5.871140 4.822129 2.870362 17 O 4.859838 3.624629 5.116184 3.823264 3.032154 18 H 4.614375 2.098134 6.007220 4.921848 2.682009 19 H 4.870231 1.801031 4.762397 2.443810 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590137 2.495502 0.000000 14 H 1.083281 2.462405 4.776200 0.000000 15 S 3.115786 4.880355 5.858373 3.811039 0.000000 16 O 2.102870 4.039477 5.575217 2.529602 1.451839 17 O 4.155654 5.302629 5.729630 4.809394 1.425877 18 H 1.084539 3.720819 5.570227 1.811525 3.050954 19 H 3.967029 5.588993 5.929572 5.028535 2.796157 16 17 18 19 16 O 0.000000 17 O 2.613081 0.000000 18 H 2.159832 4.317407 0.000000 19 H 3.705643 3.172306 3.713269 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 2.515610 -1.170961 -0.231188 2 6 0 1.427865 -1.401927 0.541375 3 6 0 0.489677 -0.335175 0.880702 4 6 0 0.762732 0.998562 0.352379 5 6 0 1.935838 1.173647 -0.498357 6 6 0 2.778589 0.149033 -0.766908 7 1 0 -1.244976 0.129494 2.085506 8 1 0 3.219645 -1.966236 -0.476585 9 1 0 1.214942 -2.393831 0.938890 10 6 0 -0.678365 -0.620562 1.546222 11 6 0 -0.129342 2.021893 0.524633 12 1 0 2.109929 2.171823 -0.901156 13 1 0 3.661613 0.279188 -1.388739 14 1 0 -0.058073 2.949513 -0.030290 15 16 0 -2.065484 -0.279604 -0.289358 16 8 0 -1.767218 1.132268 -0.449013 17 8 0 -1.817079 -1.382059 -1.158849 18 1 0 -0.886611 2.042059 1.300753 19 1 0 -0.909971 -1.627071 1.871109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575215 0.8107617 0.6888815 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01745 0.28020 -0.16934 0.37492 -0.15797 2 1PX -0.00948 -0.07614 0.03872 -0.01536 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 6 1PX -0.01454 0.00724 -0.01904 0.15422 0.04003 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01962 9 3 C 1S 0.09725 0.38047 -0.12673 -0.27198 -0.30998 10 1PX -0.03425 0.03686 -0.04714 0.15041 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.06817 0.38383 -0.10965 -0.27892 0.29206 14 1PX -0.02353 0.01062 -0.04871 0.16612 0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08856 17 5 C 1S 0.02354 0.30726 -0.15144 0.14486 0.38240 18 1PX -0.01037 -0.03228 -0.00479 0.13181 -0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27695 -0.16401 0.36625 0.17675 22 1PX -0.00851 -0.09260 0.04629 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-0.20568 -0.15399 -0.22696 0.06318 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.13516 0.20957 -0.07439 -0.10493 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02960 -0.09549 0.07812 0.16669 -0.10616 30 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13811 32 11 C 1S 0.36730 0.27446 -0.15000 0.12075 -0.20912 33 1PX 0.01726 -0.09133 0.02569 -0.14435 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07430 -0.11821 35 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07159 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12449 -0.15392 38 14 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13451 39 15 S 1S -0.04024 0.03297 -0.00694 -0.41635 -0.31013 40 1PX -0.01674 0.03054 0.00519 0.01563 0.02092 41 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 42 1PZ -0.05380 0.07898 -0.02597 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03154 0.41804 0.29724 49 1PX 0.03523 0.04909 -0.00431 0.07436 0.01833 50 1PY 0.03717 0.03396 -0.03246 0.25308 0.15717 51 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04156 52 17 O 1S 0.06570 -0.01845 -0.00129 0.40032 0.31364 53 1PX -0.00669 0.00849 0.00029 0.03160 0.03584 54 1PY 0.00565 -0.00715 0.00760 -0.14190 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 56 18 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16430 57 19 H 1S -0.14841 0.15593 -0.17931 -0.06041 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03726 -0.02565 0.18476 -0.01430 -0.02108 2 1PX 0.25916 -0.12190 0.10275 -0.04044 0.13823 3 1PY -0.22779 -0.24828 -0.12714 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-0.00507 43 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01557 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01175 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00075 0.00395 0.00909 0.03260 -0.01039 47 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02735 48 16 O 1S -0.01548 -0.02772 0.00329 0.09498 0.27027 49 1PX -0.02267 0.07669 0.04007 0.45800 -0.05677 50 1PY -0.06264 -0.00538 0.04543 0.12523 0.48179 51 1PZ -0.09598 0.13693 0.01596 0.15936 -0.00978 52 17 O 1S -0.00680 0.05620 -0.05060 -0.08532 -0.25814 53 1PX 0.00314 0.04404 0.01650 0.29470 -0.30340 54 1PY 0.02290 -0.05166 0.05081 -0.00583 0.20711 55 1PZ -0.04023 0.00126 0.03782 0.26846 0.35890 56 18 H 1S -0.19353 0.16452 0.10398 -0.08804 0.09188 57 19 H 1S -0.07796 -0.21222 -0.17338 0.02489 0.06889 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05398 -0.04948 0.00715 2 1PX 0.17870 -0.23994 -0.09805 -0.12996 0.09951 3 1PY -0.04143 0.11255 0.13241 0.02551 0.33997 4 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-0.01243 0.00823 44 1D+1 0.01743 -0.00050 0.03381 0.02082 -0.01474 45 1D-1 0.01012 0.00270 0.02946 0.00886 0.02581 46 1D+2 -0.04062 0.00252 -0.05451 -0.01555 0.00855 47 1D-2 0.00598 -0.00169 -0.00105 -0.00289 -0.00701 48 16 O 1S -0.08592 0.05092 0.05636 0.05409 0.03582 49 1PX -0.12501 0.02935 -0.23418 -0.11560 0.12704 50 1PY -0.12770 0.06866 0.09116 0.10287 0.05872 51 1PZ 0.40026 -0.05091 0.28488 0.05773 0.02349 52 17 O 1S 0.20929 -0.04083 0.06792 0.02775 -0.06069 53 1PX 0.03620 -0.02999 -0.24966 -0.14119 0.10620 54 1PY -0.37228 0.03600 -0.27030 -0.14061 0.12737 55 1PZ 0.02252 0.05639 0.17379 0.10488 0.08068 56 18 H 1S 0.12421 -0.11247 -0.01206 -0.27503 0.09297 57 19 H 1S 0.00474 0.02794 0.00592 -0.28425 -0.27242 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 0.03049 0.00689 0.01487 0.00818 2 1PX 0.11074 0.28665 -0.07792 0.02810 0.05025 3 1PY -0.03924 -0.07552 -0.01371 0.31420 0.07627 4 1PZ 0.32504 -0.08944 -0.24444 -0.01789 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058290 2 C -0.243026 3 C 0.191571 4 C -0.141937 5 C -0.079270 6 C -0.209063 7 H 0.173326 8 H 0.142546 9 H 0.161785 10 C -0.529640 11 C -0.101452 12 H 0.143515 13 H 0.153603 14 H 0.147420 15 S 1.191540 16 O -0.645454 17 O -0.621901 18 H 0.151134 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084257 2 C -0.081241 3 C 0.191571 4 C -0.141937 5 C 0.064245 6 C -0.055459 10 C -0.182722 11 C 0.197103 15 S 1.191540 16 O -0.645454 17 O -0.621901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3980 Z= 2.4957 Tot= 2.8933 N-N= 3.410631491622D+02 E-N=-6.107065214483D+02 KE=-3.438851707002D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910243 2 O -1.097431 -1.073352 3 O -1.081534 -0.901453 4 O -1.015895 -1.014804 5 O -0.989763 -1.004419 6 O -0.902933 -0.910538 7 O -0.846322 -0.860951 8 O -0.773032 -0.778209 9 O -0.746397 -0.663243 10 O -0.713353 -0.678524 11 O -0.633002 -0.623531 12 O -0.610603 -0.581178 13 O -0.591269 -0.608797 14 O -0.564095 -0.457041 15 O -0.542230 -0.411868 16 O -0.534579 -0.438534 17 O -0.527143 -0.524047 18 O -0.517155 -0.439451 19 O -0.510292 -0.510859 20 O -0.496221 -0.483937 21 O -0.478659 -0.444145 22 O -0.454124 -0.442667 23 O -0.439604 -0.332755 24 O -0.433488 -0.429654 25 O -0.424429 -0.287676 26 O -0.399856 -0.381526 27 O -0.378271 -0.372099 28 O -0.341874 -0.293119 29 O -0.310616 -0.335639 30 V -0.035468 -0.293175 31 V -0.008137 -0.172474 32 V 0.022673 -0.138764 33 V 0.031838 -0.272287 34 V 0.045123 -0.197314 35 V 0.093211 -0.224257 36 V 0.104190 -0.046694 37 V 0.140927 -0.216698 38 V 0.143112 -0.210920 39 V 0.158662 -0.229719 40 V 0.169285 -0.198195 41 V 0.181687 -0.213880 42 V 0.187311 -0.207648 43 V 0.193704 -0.211950 44 V 0.206814 -0.223420 45 V 0.208168 -0.236796 46 V 0.212828 -0.253351 47 V 0.214349 -0.248325 48 V 0.214705 -0.242249 49 V 0.223194 -0.221077 50 V 0.224978 -0.220832 51 V 0.226759 -0.233533 52 V 0.233131 -0.242234 53 V 0.284564 -0.064576 54 V 0.294001 -0.120917 55 V 0.300042 -0.096025 56 V 0.305192 -0.103162 57 V 0.335970 -0.038827 Total kinetic energy from orbitals=-3.438851707002D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|SSS14|26-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.5440625088,- 1.1077797027,-0.2774233233|C,1.4724217787,-1.3871214798,0.5016425639|C ,0.508637875,-0.3554753688,0.8759759202|C,0.7378023112,0.9971865615,0. 3756480004|C,1.8954160057,1.2248942183,-0.483806248|C,2.763454867,0.23 1030776,-0.785350802|H,-1.2241009853,0.0321145367,2.1104318649|H,3.267 2657202,-1.8769248868,-0.5489718378|H,1.2921991828,-2.3934856184,0.878 4452925|C,-0.6429903628,-0.6890419228,1.5476672629|C,-0.1806336035,1.9 905634404,0.5814471943|H,2.0365856525,2.2365430743,-0.8653146236|H,3.6 35082284,0.4003745989,-1.4137894996|H,-0.1420430033,2.9322515318,0.047 3768632|S,-2.0606746077,-0.3458456737,-0.2639875589|O,-1.8041700466,1. 07720584,-0.394241317|O,-1.7915903048,-1.4206745924,-1.1614632836|H,-0 .9289790106,1.9714941353,1.3662022423|H,-0.8423312613,-1.7088744679,1. 8517362891||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=4.89 9e-009|RMSF=3.149e-006|Dipole=0.1665688,0.5321075,0.9923973|PG=C01 [X( C8H8O2S1)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:55:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5440625088,-1.1077797027,-0.2774233233 C,0,1.4724217787,-1.3871214798,0.5016425639 C,0,0.508637875,-0.3554753688,0.8759759202 C,0,0.7378023112,0.9971865615,0.3756480004 C,0,1.8954160057,1.2248942183,-0.483806248 C,0,2.763454867,0.231030776,-0.785350802 H,0,-1.2241009853,0.0321145367,2.1104318649 H,0,3.2672657202,-1.8769248868,-0.5489718378 H,0,1.2921991828,-2.3934856184,0.8784452925 C,0,-0.6429903628,-0.6890419228,1.5476672629 C,0,-0.1806336035,1.9905634404,0.5814471943 H,0,2.0365856525,2.2365430743,-0.8653146236 H,0,3.635082284,0.4003745989,-1.4137894996 H,0,-0.1420430033,2.9322515318,0.0473768632 S,0,-2.0606746077,-0.3458456737,-0.2639875589 O,0,-1.8041700466,1.07720584,-0.394241317 O,0,-1.7915903048,-1.4206745924,-1.1614632836 H,0,-0.9289790106,1.9714941353,1.3662022423 H,0,-0.8423312613,-1.7088744679,1.8517362891 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1598 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4493 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5862 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.034 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5025 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2219 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8902 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7944 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3436 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4723 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2068 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6486 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9973 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1557 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3659 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4696 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.366 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 113.8479 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8431 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2447 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4661 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4462 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0883 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4894 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7908 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2131 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1752 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.115 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.909 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9692 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1696 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0876 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.685 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.233 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3444 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7018 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0039 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3535 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9555 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6593 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9128 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.702 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4835 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.335 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5466 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2636 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.4121 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7063 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3384 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1013 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3032 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2571 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9524 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.7289 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -102.0776 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.335 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 2.544063 -1.107780 -0.277423 2 6 0 1.472422 -1.387121 0.501643 3 6 0 0.508638 -0.355475 0.875976 4 6 0 0.737802 0.997187 0.375648 5 6 0 1.895416 1.224894 -0.483806 6 6 0 2.763455 0.231031 -0.785351 7 1 0 -1.224101 0.032115 2.110432 8 1 0 3.267266 -1.876925 -0.548972 9 1 0 1.292199 -2.393486 0.878445 10 6 0 -0.642990 -0.689042 1.547667 11 6 0 -0.180634 1.990563 0.581447 12 1 0 2.036586 2.236543 -0.865315 13 1 0 3.635082 0.400375 -1.413789 14 1 0 -0.142043 2.932252 0.047377 15 16 0 -2.060675 -0.345846 -0.263988 16 8 0 -1.804170 1.077206 -0.394241 17 8 0 -1.791590 -1.420675 -1.161463 18 1 0 -0.928979 1.971494 1.366202 19 1 0 -0.842331 -1.708874 1.851736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457488 1.460582 0.000000 4 C 2.849555 2.498092 1.460321 0.000000 5 C 2.429960 2.823590 2.503943 1.459651 0.000000 6 C 1.448633 2.437526 2.861502 2.457271 1.353582 7 H 4.604375 3.445819 2.162520 2.791040 4.228969 8 H 1.090113 2.136624 3.457645 3.938734 3.392271 9 H 2.134534 1.089601 2.183451 3.472293 3.913090 10 C 3.696431 2.460986 1.374294 2.474588 3.772737 11 C 4.214423 3.761345 2.462872 1.368457 2.455809 12 H 3.433314 3.913796 3.476388 2.182391 1.090372 13 H 2.180867 3.397223 3.948289 3.457239 2.138023 14 H 4.862356 4.633556 3.452406 2.150899 2.710805 15 S 4.667368 3.762076 2.810867 3.169281 4.262182 16 O 4.867744 4.196614 3.002517 2.657208 3.703616 17 O 4.435912 3.663444 3.252208 3.821857 4.588275 18 H 4.923967 4.218351 2.778822 2.169938 3.457911 19 H 4.045034 2.698955 2.146838 3.463874 4.642954 6 7 8 9 10 6 C 0.000000 7 H 4.932112 0.000000 8 H 2.180178 5.557808 0.000000 9 H 3.438153 3.705819 2.491032 0.000000 10 C 4.230056 1.083725 4.593154 2.664197 0.000000 11 C 3.692120 2.694836 5.303143 4.634364 2.885765 12 H 2.134669 4.934232 4.305260 5.003197 4.643453 13 H 1.087817 6.013935 2.463593 4.306866 5.315916 14 H 4.053634 3.719925 5.925133 5.577742 3.951656 15 S 4.886392 2.545698 5.550889 4.091423 2.325877 16 O 4.661778 2.775263 5.871140 4.822129 2.870362 17 O 4.859838 3.624629 5.116184 3.823264 3.032154 18 H 4.614375 2.098134 6.007220 4.921848 2.682009 19 H 4.870231 1.801031 4.762397 2.443810 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590137 2.495502 0.000000 14 H 1.083281 2.462405 4.776200 0.000000 15 S 3.115786 4.880355 5.858373 3.811039 0.000000 16 O 2.102870 4.039477 5.575217 2.529602 1.451839 17 O 4.155654 5.302629 5.729630 4.809394 1.425877 18 H 1.084539 3.720819 5.570227 1.811525 3.050954 19 H 3.967029 5.588993 5.929572 5.028535 2.796157 16 17 18 19 16 O 0.000000 17 O 2.613081 0.000000 18 H 2.159832 4.317407 0.000000 19 H 3.705643 3.172306 3.713269 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 2.515610 -1.170961 -0.231188 2 6 0 1.427865 -1.401927 0.541375 3 6 0 0.489677 -0.335175 0.880702 4 6 0 0.762732 0.998562 0.352379 5 6 0 1.935838 1.173647 -0.498357 6 6 0 2.778589 0.149033 -0.766908 7 1 0 -1.244976 0.129494 2.085506 8 1 0 3.219645 -1.966236 -0.476585 9 1 0 1.214942 -2.393831 0.938890 10 6 0 -0.678365 -0.620562 1.546222 11 6 0 -0.129342 2.021893 0.524633 12 1 0 2.109929 2.171823 -0.901156 13 1 0 3.661613 0.279188 -1.388739 14 1 0 -0.058073 2.949513 -0.030290 15 16 0 -2.065484 -0.279604 -0.289358 16 8 0 -1.767218 1.132268 -0.449013 17 8 0 -1.817079 -1.382059 -1.158849 18 1 0 -0.886611 2.042059 1.300753 19 1 0 -0.909971 -1.627071 1.871109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575215 0.8107617 0.6888815 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753814647838 -2.212795891563 -0.436882403721 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 2.698273978724 -2.649257328627 1.023051228744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925354826758 -0.633389265735 1.664285349312 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441354946676 1.887007964517 0.665898872386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658203022073 2.217871822928 -0.941757707711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250772881456 0.281630806496 -1.449245521308 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352663944326 0.244707770814 3.941035780629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084246945523 -3.715647103696 -0.900615130502 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295907306265 -4.523685424845 1.774245651193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281924028389 -1.172692555424 2.921935262784 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244420506174 3.820824640893 0.991413408631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987187343366 4.104151575178 -1.702938375672 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 6.919446695528 0.527589562479 -2.624337200074 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 -0.109741236062 5.573771574174 -0.057238954019 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 -3.903199430417 -0.528375696568 -0.546808049992 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 -3.339558663725 2.139676679494 -0.848512430149 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433781730560 -2.611713086908 -2.189908174195 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675451369566 3.858931806294 2.458067483010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719596313560 -3.074718516906 3.535883445344 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 341.0631491622 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\sss14\Computational 3\Real\Excercise 3\Diels Alder\Endo\Endo 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) = -0.540825193872E-02 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01745 0.28020 -0.16934 0.37492 -0.15797 2 1PX -0.00948 -0.07614 0.03872 -0.01536 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 6 1PX -0.01454 0.00724 -0.01904 0.15422 0.04003 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01962 9 3 C 1S 0.09725 0.38047 -0.12673 -0.27198 -0.30998 10 1PX -0.03425 0.03686 -0.04714 0.15041 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.06817 0.38383 -0.10965 -0.27892 0.29206 14 1PX -0.02353 0.01062 -0.04871 0.16612 0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08856 17 5 C 1S 0.02354 0.30726 -0.15144 0.14486 0.38240 18 1PX -0.01037 -0.03228 -0.00479 0.13181 -0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27695 -0.16401 0.36625 0.17675 22 1PX -0.00851 -0.09260 0.04629 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-0.20568 -0.15399 -0.22696 0.06318 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.13516 0.20957 -0.07439 -0.10493 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11079 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02960 -0.09549 0.07812 0.16669 -0.10616 30 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13811 32 11 C 1S 0.36730 0.27446 -0.15000 0.12075 -0.20912 33 1PX 0.01726 -0.09133 0.02569 -0.14435 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07430 -0.11821 35 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07159 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12449 -0.15392 38 14 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13451 39 15 S 1S -0.04024 0.03297 -0.00694 -0.41635 -0.31013 40 1PX -0.01674 0.03054 0.00519 0.01563 0.02092 41 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 42 1PZ -0.05380 0.07898 -0.02597 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03154 0.41804 0.29724 49 1PX 0.03523 0.04909 -0.00431 0.07436 0.01833 50 1PY 0.03717 0.03396 -0.03246 0.25308 0.15717 51 1PZ 0.00896 0.05785 -0.01114 -0.02186 -0.04156 52 17 O 1S 0.06570 -0.01845 -0.00129 0.40032 0.31364 53 1PX -0.00669 0.00849 0.00029 0.03160 0.03584 54 1PY 0.00565 -0.00715 0.00760 -0.14190 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 56 18 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16430 57 19 H 1S -0.14841 0.15593 -0.17931 -0.06041 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03726 -0.02565 0.18476 -0.01430 -0.02108 2 1PX 0.25916 -0.12190 0.10275 -0.04044 0.13823 3 1PY -0.22779 -0.24828 -0.12714 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-0.00507 43 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01557 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01175 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00075 0.00395 0.00909 0.03260 -0.01039 47 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02735 48 16 O 1S -0.01548 -0.02772 0.00329 0.09498 0.27027 49 1PX -0.02267 0.07669 0.04007 0.45800 -0.05677 50 1PY -0.06264 -0.00538 0.04543 0.12523 0.48179 51 1PZ -0.09598 0.13693 0.01596 0.15936 -0.00978 52 17 O 1S -0.00680 0.05620 -0.05060 -0.08532 -0.25814 53 1PX 0.00314 0.04404 0.01650 0.29470 -0.30340 54 1PY 0.02290 -0.05166 0.05081 -0.00583 0.20711 55 1PZ -0.04023 0.00126 0.03782 0.26846 0.35890 56 18 H 1S -0.19353 0.16452 0.10398 -0.08804 0.09188 57 19 H 1S -0.07796 -0.21222 -0.17338 0.02489 0.06889 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05398 -0.04948 0.00715 2 1PX 0.17870 -0.23994 -0.09805 -0.12996 0.09951 3 1PY -0.04143 0.11255 0.13241 0.02551 0.33997 4 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-0.01243 0.00823 44 1D+1 0.01743 -0.00050 0.03381 0.02082 -0.01474 45 1D-1 0.01012 0.00270 0.02946 0.00886 0.02581 46 1D+2 -0.04062 0.00252 -0.05451 -0.01555 0.00855 47 1D-2 0.00598 -0.00169 -0.00105 -0.00289 -0.00701 48 16 O 1S -0.08592 0.05092 0.05636 0.05409 0.03582 49 1PX -0.12501 0.02935 -0.23418 -0.11560 0.12704 50 1PY -0.12770 0.06866 0.09116 0.10287 0.05872 51 1PZ 0.40026 -0.05091 0.28488 0.05773 0.02349 52 17 O 1S 0.20929 -0.04083 0.06792 0.02775 -0.06069 53 1PX 0.03620 -0.02999 -0.24966 -0.14119 0.10620 54 1PY -0.37228 0.03600 -0.27030 -0.14061 0.12737 55 1PZ 0.02252 0.05639 0.17379 0.10488 0.08068 56 18 H 1S 0.12421 -0.11247 -0.01206 -0.27503 0.09297 57 19 H 1S 0.00474 0.02794 0.00592 -0.28425 -0.27242 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 0.03049 0.00689 0.01487 0.00818 2 1PX 0.11074 0.28665 -0.07792 0.02810 0.05025 3 1PY -0.03924 -0.07552 -0.01371 0.31420 0.07627 4 1PZ 0.32504 -0.08944 -0.24444 -0.01789 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058290 2 C -0.243026 3 C 0.191571 4 C -0.141937 5 C -0.079270 6 C -0.209063 7 H 0.173326 8 H 0.142546 9 H 0.161785 10 C -0.529640 11 C -0.101452 12 H 0.143515 13 H 0.153603 14 H 0.147420 15 S 1.191540 16 O -0.645454 17 O -0.621901 18 H 0.151134 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084257 2 C -0.081241 3 C 0.191571 4 C -0.141937 5 C 0.064245 6 C -0.055459 10 C -0.182722 11 C 0.197103 15 S 1.191540 16 O -0.645454 17 O -0.621901 APT charges: 1 1 C 0.092221 2 C -0.377306 3 C 0.421825 4 C -0.389363 5 C 0.002306 6 C -0.388875 7 H 0.186402 8 H 0.172864 9 H 0.181020 10 C -0.820313 11 C 0.035487 12 H 0.161263 13 H 0.194632 14 H 0.187660 15 S 1.084113 16 O -0.518885 17 O -0.584865 18 H 0.133643 19 H 0.226163 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265085 2 C -0.196287 3 C 0.421825 4 C -0.389363 5 C 0.163569 6 C -0.194244 10 C -0.407748 11 C 0.356790 15 S 1.084113 16 O -0.518885 17 O -0.584865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4335 Y= 1.3980 Z= 2.4957 Tot= 2.8933 N-N= 3.410631491622D+02 E-N=-6.107065214540D+02 KE=-3.438851706951D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910243 2 O -1.097431 -1.073352 3 O -1.081534 -0.901453 4 O -1.015895 -1.014804 5 O -0.989763 -1.004419 6 O -0.902933 -0.910538 7 O -0.846322 -0.860951 8 O -0.773032 -0.778209 9 O -0.746397 -0.663243 10 O -0.713353 -0.678524 11 O -0.633002 -0.623531 12 O -0.610603 -0.581178 13 O -0.591269 -0.608797 14 O -0.564095 -0.457041 15 O -0.542230 -0.411868 16 O -0.534579 -0.438534 17 O -0.527143 -0.524047 18 O -0.517155 -0.439451 19 O -0.510292 -0.510859 20 O -0.496221 -0.483937 21 O -0.478659 -0.444145 22 O -0.454124 -0.442667 23 O -0.439604 -0.332755 24 O -0.433488 -0.429654 25 O -0.424429 -0.287676 26 O -0.399856 -0.381526 27 O -0.378271 -0.372099 28 O -0.341874 -0.293119 29 O -0.310616 -0.335639 30 V -0.035468 -0.293175 31 V -0.008137 -0.172474 32 V 0.022673 -0.138764 33 V 0.031838 -0.272287 34 V 0.045123 -0.197314 35 V 0.093211 -0.224257 36 V 0.104190 -0.046694 37 V 0.140927 -0.216698 38 V 0.143112 -0.210920 39 V 0.158662 -0.229719 40 V 0.169285 -0.198195 41 V 0.181687 -0.213880 42 V 0.187311 -0.207648 43 V 0.193704 -0.211950 44 V 0.206814 -0.223420 45 V 0.208168 -0.236796 46 V 0.212828 -0.253351 47 V 0.214349 -0.248325 48 V 0.214705 -0.242249 49 V 0.223194 -0.221077 50 V 0.224978 -0.220832 51 V 0.226759 -0.233533 52 V 0.233131 -0.242234 53 V 0.284564 -0.064576 54 V 0.294001 -0.120917 55 V 0.300042 -0.096025 56 V 0.305192 -0.103162 57 V 0.335970 -0.038827 Total kinetic energy from orbitals=-3.438851706951D+01 Exact polarizability: 132.271 -0.511 127.161 -18.899 -2.747 59.998 Approx polarizability: 99.482 -5.271 124.270 -19.023 1.582 50.914 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 --- -333.7468 -1.1343 -0.3985 -0.0136 0.9386 1.0696 Low frequencies --- 2.0680 63.4849 84.1378 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2426388 16.0767896 44.7112583 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 -- -333.7468 63.4849 84.1378 Red. masses -- 7.0664 7.4403 5.2912 Frc consts -- 0.4638 0.0177 0.0221 IR Inten -- 32.7276 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1642 176.7967 224.0377 Red. masses -- 6.5567 8.9250 4.8689 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6434 1.3581 19.2534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7111 295.2002 304.7505 Red. masses -- 3.9087 14.1844 9.0937 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1962 60.1961 71.0708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7944 420.3223 434.7449 Red. masses -- 2.7520 2.6373 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2906 2.7080 9.3375 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0655 490.1075 558.0306 Red. masses -- 2.8209 4.8934 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1161 0.6704 1.6890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9199 711.1011 747.8315 Red. masses -- 1.1930 2.2598 1.1284 Frc consts -- 0.3473 0.6733 0.3718 IR Inten -- 23.6215 0.2196 5.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5982 821.9271 853.9935 Red. masses -- 1.2638 5.8127 2.9230 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.4882 3.1836 32.7249 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0600 898.2505 948.7431 Red. masses -- 2.8843 1.9713 1.5130 Frc consts -- 1.3584 0.9371 0.8024 IR Inten -- 59.6690 43.6890 4.0236 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9985 962.0453 985.2740 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9154 2.9362 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4625 1054.7889 1106.2031 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2534 6.1910 5.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2177 1185.7328 1194.5103 Red. masses -- 1.3588 13.4950 1.0618 Frc consts -- 1.0907 11.1789 0.8926 IR Inten -- 6.2853 185.3934 2.8588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7823 1307.3470 1322.7564 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4051 25.6551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 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 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2646 1382.5830 1446.7368 Red. masses -- 1.8927 1.9372 6.5337 Frc consts -- 2.0603 2.1818 8.0572 IR Inten -- 5.7075 10.9908 22.7728 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 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 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1754 1650.0706 1661.8142 Red. masses -- 8.4128 9.6650 9.8386 Frc consts -- 12.2984 15.5044 16.0084 IR Inten -- 116.1994 76.1965 9.7692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5365 2708.0619 2717.0925 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7625 IR Inten -- 37.1768 39.7837 50.7823 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2746 2747.3623 2756.1455 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8512 53.2037 80.5691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7733 2765.5182 2775.8946 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2750 203.2359 125.3603 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.819152225.982432619.81357 X 0.99948 -0.01443 -0.02897 Y 0.01347 0.99936 -0.03329 Z 0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81076 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.3 (Joules/Mol) 82.82967 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.06 165.70 254.37 322.34 (Kelvin) 349.21 424.73 438.47 501.84 604.75 625.50 644.67 705.15 802.88 1011.34 1023.11 1075.96 1169.15 1182.57 1228.70 1286.35 1292.38 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.58 1679.36 1706.00 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.53 2266.32 2374.08 2390.98 2497.05 3896.29 3909.29 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720652D-44 -44.142275 -101.641343 Total V=0 0.373441D+17 16.572222 38.158950 Vib (Bot) 0.933235D-58 -58.030009 -133.619034 Vib (Bot) 1 0.325143D+01 0.512074 1.179094 Vib (Bot) 2 0.244609D+01 0.388472 0.894489 Vib (Bot) 3 0.177644D+01 0.249550 0.574610 Vib (Bot) 4 0.113730D+01 0.055875 0.128657 Vib (Bot) 5 0.881398D+00 -0.054828 -0.126246 Vib (Bot) 6 0.806875D+00 -0.093194 -0.214587 Vib (Bot) 7 0.645959D+00 -0.189795 -0.437019 Vib (Bot) 8 0.622362D+00 -0.205957 -0.474233 Vib (Bot) 9 0.529377D+00 -0.276235 -0.636054 Vib (Bot) 10 0.417647D+00 -0.379191 -0.873120 Vib (Bot) 11 0.399296D+00 -0.398705 -0.918052 Vib (Bot) 12 0.383328D+00 -0.416429 -0.958863 Vib (Bot) 13 0.338274D+00 -0.470732 -1.083900 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276352 Vib (V=0) 0.483601D+03 2.684487 6.181260 Vib (V=0) 1 0.378965D+01 0.578599 1.332273 Vib (V=0) 2 0.299666D+01 0.476638 1.097500 Vib (V=0) 3 0.234546D+01 0.370228 0.852482 Vib (V=0) 4 0.174236D+01 0.241137 0.555239 Vib (V=0) 5 0.151334D+01 0.179937 0.414320 Vib (V=0) 6 0.144924D+01 0.161139 0.371036 Vib (V=0) 7 0.131686D+01 0.119540 0.275252 Vib (V=0) 8 0.129833D+01 0.113386 0.261081 Vib (V=0) 9 0.122818D+01 0.089261 0.205530 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113987D+01 0.056856 0.130917 Vib (V=0) 12 0.113003D+01 0.053091 0.122246 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902029D+06 5.955220 13.712402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000064 0.000000424 -0.000000266 2 6 -0.000000130 -0.000000076 0.000000304 3 6 0.000000086 0.000000470 0.000002002 4 6 0.000002496 -0.000001639 -0.000000091 5 6 -0.000000939 0.000000733 0.000001045 6 6 0.000000363 -0.000000722 0.000000311 7 1 -0.000000204 -0.000001438 -0.000001083 8 1 0.000000017 -0.000000014 0.000000131 9 1 0.000000034 0.000000022 -0.000000212 10 6 -0.000003192 0.000002029 -0.000007084 11 6 -0.000012487 -0.000007027 -0.000010031 12 1 -0.000000161 -0.000000185 -0.000000457 13 1 -0.000000184 0.000000025 -0.000000138 14 1 0.000003182 0.000002241 0.000003668 15 16 0.000004465 -0.000003498 0.000005956 16 8 0.000003853 0.000006627 0.000002425 17 8 0.000000789 0.000000890 0.000001760 18 1 0.000002023 -0.000000333 0.000001461 19 1 -0.000000075 0.000001469 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012487 RMS 0.000003148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016067 RMS 0.000004204 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 --- -0.03916 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40348 0.41842 0.44152 0.46897 Eigenvalues --- 0.49350 0.60786 0.64172 0.67697 0.70872 Eigenvalues --- 0.89984 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70895 -0.30528 0.29617 0.25694 -0.23902 R20 R18 A27 R7 D18 1 -0.17501 0.14845 -0.13241 0.12592 0.11692 Angle between quadratic step and forces= 92.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97385 -0.00001 0.00000 0.00028 0.00028 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R19 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 4.08149 0.00000 0.00000 0.00004 0.00004 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A20 2.11785 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A23 1.70429 -0.00002 0.00000 -0.00001 -0.00001 1.70428 A24 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A25 1.74805 0.00002 0.00000 0.00014 0.00014 1.74819 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.27712 0.00000 0.00000 0.00002 0.00002 2.27715 A28 2.11824 -0.00002 0.00000 -0.00007 -0.00007 2.11817 A29 1.98702 -0.00001 0.00000 -0.00004 -0.00004 1.98698 D1 -0.01471 0.00000 0.00000 -0.00001 -0.00001 -0.01472 D2 3.12841 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D6 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D7 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D8 0.00372 0.00000 0.00000 0.00001 0.00001 0.00373 D9 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D10 3.02143 0.00000 0.00000 0.00002 0.00002 3.02145 D11 -3.14000 0.00000 0.00000 0.00001 0.00001 -3.14000 D12 -0.12164 0.00000 0.00000 0.00003 0.00003 -0.12161 D13 0.02041 0.00000 0.00000 0.00000 0.00000 0.02041 D14 3.03840 0.00000 0.00000 0.00004 0.00004 3.03844 D15 -2.99647 0.00000 0.00000 -0.00002 -0.00002 -2.99649 D16 0.02152 0.00000 0.00000 0.00002 0.00002 0.02154 D17 2.79854 0.00000 0.00000 0.00009 0.00009 2.79862 D18 0.04715 0.00000 0.00000 0.00000 0.00000 0.04716 D19 -0.47131 0.00000 0.00000 0.00011 0.00011 -0.47120 D20 3.06050 0.00000 0.00000 0.00003 0.00003 3.06052 D21 -0.03413 0.00000 0.00000 0.00000 0.00000 -0.03413 D22 3.11819 0.00000 0.00000 -0.00002 -0.00002 3.11818 D23 -3.05280 0.00000 0.00000 -0.00004 -0.00004 -3.05284 D24 0.09952 0.00000 0.00000 -0.00006 -0.00006 0.09946 D25 -2.90569 0.00000 0.00000 -0.00020 -0.00020 -2.90588 D26 -1.03559 0.00001 0.00000 -0.00002 -0.00002 -1.03562 D27 0.37606 0.00000 0.00000 -0.00016 -0.00016 0.37590 D28 0.10932 0.00000 0.00000 -0.00015 -0.00015 0.10917 D29 1.97941 0.00001 0.00000 0.00002 0.00002 1.97943 D30 -2.89212 0.00000 0.00000 -0.00012 -0.00012 -2.89224 D31 0.02336 0.00000 0.00000 0.00000 0.00000 0.02336 D32 -3.12591 0.00000 0.00000 -0.00001 -0.00001 -3.12592 D33 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D34 0.00449 0.00000 0.00000 0.00001 0.00001 0.00449 D35 0.69730 0.00000 0.00000 -0.00002 -0.00002 0.69728 D36 2.87506 0.00000 0.00000 0.00003 0.00003 2.87509 D37 -1.78159 0.00000 0.00000 0.00004 0.00004 -1.78155 D38 -2.34459 0.00000 0.00000 0.00007 0.00007 -2.34451 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy= 4.488850D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4493 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5025 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7944 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3436 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4723 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2068 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6486 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9973 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1557 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3659 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4696 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.366 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8431 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2447 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4661 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4462 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4894 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7908 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2131 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1752 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.115 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.909 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9692 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1696 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0876 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.685 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.233 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3444 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7018 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0039 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3535 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9555 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6593 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9128 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.702 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4835 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.335 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5466 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2636 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4121 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7063 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3384 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1013 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3032 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2571 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9524 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7289 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0776 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:55:49 2018.