Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7456. 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=H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.061 1.35964 -1.52253 C 0.24381 0.00905 -1.47695 C -0.67297 -0.85968 -0.70553 C -1.46419 -0.18999 0.3605 C -1.28953 1.27341 0.48234 C -0.72424 2.01587 -0.5068 H 0.58514 1.98143 -2.24806 H 0.8963 -0.49656 -2.19331 H -1.72797 1.74322 1.36394 H -0.7442 3.10237 -0.48884 O 0.74059 0.79894 1.31659 S 1.63083 0.0758 0.45564 O 2.20585 -1.22103 0.51035 C -2.30684 -0.84504 1.17406 H -2.87665 -0.36019 1.9536 H -2.48169 -1.91019 1.1231 C -0.7878 -2.1643 -0.99869 H -1.46033 -2.83578 -0.48469 H -0.21087 -2.65413 -1.76982 Add virtual bond connecting atoms O11 and C5 Dist= 4.24D+00. Add virtual bond connecting atoms S12 and C2 Dist= 4.50D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3637 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4419 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.48 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.093 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.3797 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4869 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3421 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4788 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.342 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3598 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.091 calculate D2E/DX2 analytically ! ! R13 R(5,11) 2.2455 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4341 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4196 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0805 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5229 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.114 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0474 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.0841 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 94.4453 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.0977 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 87.3759 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 101.3793 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.0369 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 120.6477 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 123.2916 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.2261 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.2916 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.4795 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.9696 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.4404 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 85.8881 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 121.3148 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 90.5605 calculate D2E/DX2 analytically ! ! A21 A(9,5,11) 98.8645 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.3606 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 118.4658 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 121.7472 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 116.405 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 98.0401 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 103.9899 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 133.5441 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.3309 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.6513 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0167 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.6059 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.4299 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9628 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 20.3854 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -175.3625 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -69.2249 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -166.5154 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.2634 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 103.8743 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.7523 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 171.8872 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -174.084 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.4445 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -20.7567 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 157.5257 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 174.2435 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) -7.4741 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 72.8537 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) -108.8639 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) 54.4906 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) -166.7271 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) -66.459 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) 72.3233 calculate D2E/DX2 analytically ! ! D21 D(8,2,12,11) 177.439 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) -43.7787 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 2.7636 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) -177.8457 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) -175.4686 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,14) 3.9222 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) -178.3354 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,19) 2.1279 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) -0.1818 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,19) -179.7185 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 16.206 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -169.7478 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -71.8854 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) -163.2031 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) 10.8431 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) 108.7055 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 179.5376 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) -0.052 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -1.0965 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) 179.3139 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -17.8661 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 169.7445 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 168.3751 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -4.0143 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) 67.6361 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,10) -104.7533 calculate D2E/DX2 analytically ! ! D47 D(4,5,11,12) 60.2546 calculate D2E/DX2 analytically ! ! D48 D(6,5,11,12) -61.7615 calculate D2E/DX2 analytically ! ! D49 D(9,5,11,12) 176.3968 calculate D2E/DX2 analytically ! ! D50 D(5,11,12,2) 3.8069 calculate D2E/DX2 analytically ! ! D51 D(5,11,12,13) -114.2978 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060996 1.359637 -1.522530 2 6 0 0.243813 0.009054 -1.476945 3 6 0 -0.672970 -0.859682 -0.705528 4 6 0 -1.464187 -0.189993 0.360495 5 6 0 -1.289527 1.273409 0.482335 6 6 0 -0.724244 2.015874 -0.506796 7 1 0 0.585143 1.981425 -2.248057 8 1 0 0.896296 -0.496558 -2.193311 9 1 0 -1.727967 1.743219 1.363941 10 1 0 -0.744204 3.102370 -0.488838 11 8 0 0.740588 0.798942 1.316591 12 16 0 1.630833 0.075799 0.455638 13 8 0 2.205845 -1.221033 0.510348 14 6 0 -2.306839 -0.845041 1.174056 15 1 0 -2.876647 -0.360193 1.953596 16 1 0 -2.481694 -1.910191 1.123102 17 6 0 -0.787796 -2.164296 -0.998693 18 1 0 -1.460326 -2.835783 -0.484692 19 1 0 -0.210874 -2.654126 -1.769815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363662 0.000000 3 C 2.476202 1.479959 0.000000 4 C 2.876338 2.516559 1.486914 0.000000 5 C 2.418849 2.790789 2.518182 1.478816 0.000000 6 C 1.441861 2.430154 2.882871 2.483054 1.359845 7 H 1.089835 2.145080 3.469025 3.964764 3.386844 8 H 2.143160 1.092958 2.192705 3.491101 3.881969 9 H 3.417490 3.868576 3.488669 2.194036 1.090954 10 H 2.180363 3.394280 3.968612 3.475543 2.141414 11 O 2.972681 2.945259 2.972902 2.598681 2.245544 12 S 2.832980 2.379739 2.744256 3.107868 3.156499 13 O 3.923369 3.051560 3.145871 3.815054 4.294258 14 C 4.211748 3.776653 2.490498 1.342025 2.449741 15 H 4.865287 4.652121 3.489502 2.135880 2.711497 16 H 4.914918 4.227545 2.778298 2.139152 3.459357 17 C 3.662370 2.452834 1.342069 2.490536 3.776638 18 H 4.581820 3.461467 2.138615 2.777510 4.224899 19 H 4.030553 2.717543 2.136883 3.490124 4.654160 6 7 8 9 10 6 C 0.000000 7 H 2.178915 0.000000 8 H 3.432608 2.498042 0.000000 9 H 2.140434 4.295783 4.955542 0.000000 10 H 1.086828 2.473567 4.306826 2.499574 0.000000 11 O 2.636550 3.758875 3.744593 2.643419 3.281762 12 S 3.199462 3.469127 2.807858 3.858347 3.961435 13 O 4.483031 4.526722 3.090235 4.999029 5.328506 14 C 3.676235 5.297483 4.660544 2.658992 4.559506 15 H 4.041295 5.926302 5.608077 2.468097 4.743642 16 H 4.599911 5.992902 4.940422 3.738116 5.544636 17 C 4.209492 4.542342 2.654172 4.662042 5.291467 18 H 4.907227 5.522580 3.734303 4.945335 5.981180 19 H 4.864943 4.727652 2.461762 5.608800 5.921367 11 12 13 14 15 11 O 0.000000 12 S 1.434124 0.000000 13 O 2.622462 1.419650 0.000000 14 C 3.465517 4.107229 4.576701 0.000000 15 H 3.851462 4.769837 5.353105 1.080482 0.000000 16 H 4.214254 4.615468 4.777387 1.080609 1.802277 17 C 4.059221 3.603175 3.482648 2.961210 4.041546 18 H 4.615178 4.349344 4.127751 2.726001 3.752301 19 H 4.728093 3.974546 3.618484 4.041316 5.121744 16 17 18 19 16 H 0.000000 17 C 2.726880 0.000000 18 H 2.117762 1.080458 0.000000 19 H 3.752204 1.080464 1.801575 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060996 -1.359637 1.522530 2 6 0 0.243813 -0.009054 1.476945 3 6 0 -0.672970 0.859682 0.705528 4 6 0 -1.464187 0.189993 -0.360495 5 6 0 -1.289527 -1.273409 -0.482335 6 6 0 -0.724244 -2.015874 0.506796 7 1 0 0.585143 -1.981425 2.248057 8 1 0 0.896296 0.496558 2.193311 9 1 0 -1.727967 -1.743219 -1.363941 10 1 0 -0.744203 -3.102370 0.488838 11 8 0 0.740588 -0.798942 -1.316591 12 16 0 1.630833 -0.075799 -0.455638 13 8 0 2.205845 1.221033 -0.510348 14 6 0 -2.306839 0.845040 -1.174056 15 1 0 -2.876647 0.360192 -1.953596 16 1 0 -2.481694 1.910190 -1.123102 17 6 0 -0.787796 2.164296 0.998693 18 1 0 -1.460327 2.835783 0.484692 19 1 0 -0.210874 2.654126 1.769815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013131 1.0582602 0.9060158 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.115266358410 -2.569341740264 2.877164943844 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.460739908443 -0.017109681173 2.791021778076 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 -1.271729214435 1.624563092783 1.333254913824 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 -2.766912402043 0.359033988395 -0.681236607533 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 -2.436852280468 -2.406394947657 -0.911480839564 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 -1.368621941205 -3.809450246446 0.957705859984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.105760877686 -3.744350574121 4.248212275858 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 1.693753892981 0.938358775875 4.144757328987 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 -3.265383627927 -3.294207348490 -2.577474736673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.406340462608 -5.862630138494 0.923770158089 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 O11 Shell 11 SP 6 bf 29 - 32 1.399508907786 -1.509781488353 -2.487996204280 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 S12 Shell 12 SPD 6 bf 33 - 41 3.081827874601 -0.143238925687 -0.861030820994 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 O13 Shell 13 SP 6 bf 42 - 45 4.168442585714 2.307418612832 -0.964417737724 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 C14 Shell 14 SP 6 bf 46 - 49 -4.359294155892 1.596894992593 -2.218644089930 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 H15 Shell 15 S 6 bf 50 - 50 -5.436075040271 0.680664840334 -3.691761199559 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 H16 Shell 16 S 6 bf 51 - 51 -4.689722622969 3.609736716697 -2.122354984555 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 C17 Shell 17 SP 6 bf 52 - 55 -1.488719402332 4.089926218348 1.887256475572 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 H18 Shell 18 S 6 bf 56 - 56 -2.759617173239 5.358852494987 0.915935353542 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 -0.398495008133 5.015570988899 3.344465870615 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 347.2531012162 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) = 0.411134378760E-02 A.U. after 20 cycles NFock= 19 Conv=0.76D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.59D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.72D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.58D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.12D-07 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.44D-09 Max=3.15D-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 -- -1.17381 -1.10609 -1.08384 -1.01595 -0.99255 Alpha occ. eigenvalues -- -0.90403 -0.84413 -0.77044 -0.73656 -0.71921 Alpha occ. eigenvalues -- -0.63310 -0.60770 -0.59741 -0.57579 -0.53822 Alpha occ. eigenvalues -- -0.53699 -0.52939 -0.52440 -0.50972 -0.49044 Alpha occ. eigenvalues -- -0.47343 -0.45325 -0.43658 -0.43162 -0.42759 Alpha occ. eigenvalues -- -0.40290 -0.38349 -0.34479 -0.31493 Alpha virt. eigenvalues -- -0.03471 -0.00693 0.02460 0.03175 0.04046 Alpha virt. eigenvalues -- 0.08786 0.10950 0.13563 0.13764 0.15116 Alpha virt. eigenvalues -- 0.16306 0.17924 0.19067 0.19568 0.20602 Alpha virt. eigenvalues -- 0.21061 0.21434 0.21563 0.21900 0.22311 Alpha virt. eigenvalues -- 0.22512 0.22627 0.23691 0.29671 0.30553 Alpha virt. eigenvalues -- 0.31048 0.31822 0.34706 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17381 -1.10609 -1.08384 -1.01595 -0.99255 1 1 C 1S 0.07769 -0.26409 -0.21570 0.38418 -0.12818 2 1PX 0.00117 0.03326 0.03204 -0.02252 -0.05436 3 1PY 0.03067 -0.05655 -0.05586 0.00334 -0.12344 4 1PZ -0.02778 0.07090 0.04328 -0.05631 -0.05469 5 2 C 1S 0.11152 -0.24844 -0.24389 0.15881 -0.35118 6 1PX 0.00041 0.06347 0.05717 0.02329 0.02646 7 1PY -0.00693 0.05661 0.01917 -0.18447 -0.05277 8 1PZ -0.04535 0.05047 0.03619 0.02783 -0.00136 9 3 C 1S 0.09832 -0.25161 -0.28309 -0.29270 -0.31755 10 1PX 0.02612 0.00294 0.00456 0.08993 -0.10079 11 1PY -0.02617 0.06352 0.03163 -0.14345 -0.10356 12 1PZ -0.00989 0.01369 0.00355 0.06716 -0.14368 13 4 C 1S 0.06998 -0.26373 -0.26271 -0.33218 0.29120 14 1PX 0.02914 -0.03898 -0.01741 0.06427 -0.10388 15 1PY -0.00557 0.03295 0.00512 -0.15559 -0.10907 16 1PZ 0.01455 -0.03489 -0.03620 0.04383 -0.13979 17 5 C 1S 0.05699 -0.26081 -0.21262 0.08987 0.39282 18 1PX 0.02059 -0.04570 -0.00991 0.07503 -0.02215 19 1PY 0.01732 -0.03783 -0.03691 -0.13270 0.02654 20 1PZ 0.01905 -0.07003 -0.06113 0.09674 0.00620 21 6 C 1S 0.05729 -0.25579 -0.19870 0.33664 0.20386 22 1PX 0.01068 -0.01410 0.00230 0.04825 -0.07564 23 1PY 0.03115 -0.09925 -0.07636 0.05169 0.02994 24 1PZ -0.00160 0.01080 -0.00002 0.04306 -0.11365 25 7 H 1S 0.02089 -0.07842 -0.06510 0.15067 -0.05474 26 8 H 1S 0.03864 -0.06923 -0.08449 0.04396 -0.16634 27 9 H 1S 0.01357 -0.07989 -0.06638 0.01333 0.17699 28 10 H 1S 0.01362 -0.07403 -0.05737 0.12797 0.08080 29 11 O 1S 0.41986 -0.32688 0.51577 -0.06223 0.02049 30 1PX 0.14143 -0.02354 0.13087 -0.01627 -0.02610 31 1PY 0.14760 -0.02663 0.07953 -0.02164 -0.00482 32 1PZ 0.13807 -0.08778 0.08934 0.00648 0.00008 33 12 S 1S 0.62623 0.06962 0.07814 0.00789 -0.00563 34 1PX -0.07061 0.21412 -0.17003 0.01674 0.03050 35 1PY 0.12380 0.27449 -0.25209 0.00898 0.01797 36 1PZ -0.14884 0.03668 -0.17256 0.04136 -0.04201 37 1D 0 -0.03328 -0.02839 0.02036 -0.00223 -0.00769 38 1D+1 0.03659 -0.01851 0.04195 -0.00699 0.00343 39 1D-1 0.03144 -0.01826 0.03447 -0.00530 -0.00214 40 1D+2 -0.03156 -0.03826 0.02442 -0.00309 -0.00454 41 1D-2 0.08107 0.01884 0.00959 0.00149 0.00755 42 13 O 1S 0.44374 0.47215 -0.33908 0.03694 0.07066 43 1PX -0.12215 -0.05433 0.03284 -0.00057 0.00135 44 1PY -0.22783 -0.15165 0.08112 -0.01059 -0.01638 45 1PZ -0.01083 0.00780 -0.02950 0.00696 -0.01187 46 14 C 1S 0.01997 -0.11345 -0.13548 -0.35246 0.28714 47 1PX 0.01281 -0.04428 -0.04521 -0.07721 0.04550 48 1PY -0.00612 0.03404 0.03148 0.02676 -0.09237 49 1PZ 0.00950 -0.04256 -0.04863 -0.08186 0.03179 50 15 H 1S 0.00540 -0.03772 -0.04453 -0.12157 0.13192 51 16 H 1S 0.00714 -0.03856 -0.05022 -0.15273 0.08176 52 17 C 1S 0.03507 -0.10375 -0.15081 -0.31620 -0.32944 53 1PX 0.00798 -0.00212 -0.00504 0.01697 -0.04191 54 1PY -0.02426 0.06426 0.07818 0.09167 0.10547 55 1PZ -0.00675 0.01512 0.01805 0.05126 -0.01230 56 18 H 1S 0.01009 -0.03618 -0.05396 -0.14249 -0.10176 57 19 H 1S 0.01261 -0.03280 -0.05167 -0.10458 -0.14572 6 7 8 9 10 O O O O O Eigenvalues -- -0.90403 -0.84413 -0.77044 -0.73656 -0.71921 1 1 C 1S 0.27351 0.29412 -0.09331 -0.13347 -0.19555 2 1PX 0.10382 -0.02764 0.09900 -0.03415 -0.11271 3 1PY 0.14286 -0.22981 0.18134 -0.02833 0.00922 4 1PZ 0.09927 -0.01203 0.08339 -0.09994 -0.11147 5 2 C 1S 0.27378 -0.22374 0.27082 0.00782 0.14266 6 1PX 0.05073 0.04181 0.14445 0.02917 -0.08837 7 1PY -0.16857 -0.13594 0.05853 0.11119 0.23677 8 1PZ 0.06070 0.06753 0.14999 -0.09788 -0.06012 9 3 C 1S -0.14540 -0.14849 -0.22938 0.04369 0.18814 10 1PX 0.01880 -0.08368 0.18097 0.07063 0.12223 11 1PY -0.17771 0.25395 0.11549 -0.02442 -0.08714 12 1PZ -0.03239 0.00267 0.22696 0.00713 0.10937 13 4 C 1S 0.13912 -0.15252 -0.23027 -0.08347 -0.18283 14 1PX -0.11987 -0.14076 -0.14947 -0.01026 -0.00551 15 1PY 0.11518 0.17965 -0.16450 0.08532 0.17722 16 1PZ -0.11998 -0.10333 -0.21787 0.00675 0.03776 17 5 C 1S -0.30114 -0.20305 0.26984 -0.05905 -0.13406 18 1PX -0.05435 0.03569 -0.07736 0.02199 0.09134 19 1PY 0.15712 -0.13951 -0.13046 -0.11286 -0.21771 20 1PZ -0.07882 0.04862 -0.14014 0.07580 0.09689 21 6 C 1S -0.29139 0.28746 -0.07996 0.13673 0.22167 22 1PX 0.10974 0.11196 -0.11849 -0.02314 -0.04100 23 1PY 0.01168 -0.10304 0.00089 -0.06745 -0.12301 24 1PZ 0.16899 0.16314 -0.19545 -0.03502 -0.06020 25 7 H 1S 0.14099 0.19660 -0.04327 -0.10180 -0.17210 26 8 H 1S 0.11635 -0.09441 0.24906 0.00762 0.07523 27 9 H 1S -0.12417 -0.08464 0.24322 -0.04228 -0.07230 28 10 H 1S -0.14029 0.18564 -0.03387 0.10274 0.17756 29 11 O 1S -0.03404 0.04101 0.02332 -0.46949 0.21548 30 1PX 0.02280 0.04890 -0.02193 0.17257 -0.06716 31 1PY 0.01300 -0.01028 -0.02207 0.12169 -0.06907 32 1PZ 0.00008 -0.02030 0.00003 0.17506 -0.07901 33 12 S 1S 0.02786 -0.01633 0.02175 0.46969 -0.21958 34 1PX -0.00937 0.04028 0.00074 -0.00523 -0.02492 35 1PY -0.01261 -0.01698 -0.00574 -0.03895 0.02552 36 1PZ 0.03484 -0.05006 0.04018 0.06955 -0.00490 37 1D 0 0.00542 -0.00051 0.00293 0.00590 -0.00058 38 1D+1 -0.00274 0.00634 -0.00219 -0.00646 -0.00008 39 1D-1 -0.00056 0.00334 0.00104 -0.00042 0.00494 40 1D+2 0.00198 -0.00641 -0.00064 0.00603 -0.00255 41 1D-2 -0.00243 0.00763 -0.00089 -0.01334 0.00124 42 13 O 1S -0.03194 0.03845 -0.01927 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0.84188 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.84109 52 17 C 1S 0.00000 1.12372 53 1PX 0.00000 0.00000 1.09040 54 1PY 0.00000 0.00000 0.00000 1.03495 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.09381 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 0.83990 57 19 H 1S 0.00000 0.83965 Gross orbital populations: 1 1 1 C 1S 1.11055 2 1PX 0.97033 3 1PY 0.99311 4 1PZ 0.98416 5 2 C 1S 1.11924 6 1PX 1.06477 7 1PY 1.01161 8 1PZ 1.07738 9 3 C 1S 1.08765 10 1PX 0.95773 11 1PY 0.95183 12 1PZ 0.95947 13 4 C 1S 1.09347 14 1PX 0.96512 15 1PY 0.95855 16 1PZ 0.96153 17 5 C 1S 1.12014 18 1PX 0.91533 19 1PY 0.97255 20 1PZ 0.99747 21 6 C 1S 1.10416 22 1PX 1.05733 23 1PY 1.07575 24 1PZ 1.01053 25 7 H 1S 0.85848 26 8 H 1S 0.83470 27 9 H 1S 0.85150 28 10 H 1S 0.84109 29 11 O 1S 1.88113 30 1PX 1.53045 31 1PY 1.56721 32 1PZ 1.63172 33 12 S 1S 1.88877 34 1PX 0.77946 35 1PY 0.80958 36 1PZ 0.85639 37 1D 0 0.06634 38 1D+1 0.05737 39 1D-1 0.09574 40 1D+2 0.09168 41 1D-2 0.18871 42 13 O 1S 1.87332 43 1PX 1.55138 44 1PY 1.50606 45 1PZ 1.67769 46 14 C 1S 1.12397 47 1PX 1.03620 48 1PY 1.12402 49 1PZ 1.05189 50 15 H 1S 0.84188 51 16 H 1S 0.84109 52 17 C 1S 1.12372 53 1PX 1.09040 54 1PY 1.03495 55 1PZ 1.09381 56 18 H 1S 0.83990 57 19 H 1S 0.83965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.273000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956676 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.978660 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.247768 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.858484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834701 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841092 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610516 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.834048 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.608441 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.336082 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841884 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841085 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.342871 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839898 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839654 Mulliken charges: 1 1 C -0.058149 2 C -0.273000 3 C 0.043324 4 C 0.021340 5 C -0.005493 6 C -0.247768 7 H 0.141516 8 H 0.165299 9 H 0.148503 10 H 0.158908 11 O -0.610516 12 S 1.165952 13 O -0.608441 14 C -0.336082 15 H 0.158116 16 H 0.158915 17 C -0.342871 18 H 0.160102 19 H 0.160346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083367 2 C -0.107701 3 C 0.043324 4 C 0.021340 5 C 0.143010 6 C -0.088860 11 O -0.610516 12 S 1.165952 13 O -0.608441 14 C -0.019051 17 C -0.022424 APT charges: 1 1 C -0.058149 2 C -0.273000 3 C 0.043324 4 C 0.021340 5 C -0.005493 6 C -0.247768 7 H 0.141516 8 H 0.165299 9 H 0.148503 10 H 0.158908 11 O -0.610516 12 S 1.165952 13 O -0.608441 14 C -0.336082 15 H 0.158116 16 H 0.158915 17 C -0.342871 18 H 0.160102 19 H 0.160346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083367 2 C -0.107701 3 C 0.043324 4 C 0.021340 5 C 0.143010 6 C -0.088860 11 O -0.610516 12 S 1.165952 13 O -0.608441 14 C -0.019051 17 C -0.022424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7119 Y= -0.9059 Z= 1.8119 Tot= 2.1472 N-N= 3.472531012162D+02 E-N=-6.228552421965D+02 KE=-3.452603046622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173812 -0.922454 2 O -1.106095 -1.002966 3 O -1.083837 -0.970417 4 O -1.015948 -1.024597 5 O -0.992551 -1.006643 6 O -0.904026 -0.913200 7 O -0.844130 -0.859170 8 O -0.770438 -0.778222 9 O -0.736563 -0.633887 10 O -0.719211 -0.710127 11 O -0.633101 -0.629933 12 O -0.607696 -0.580376 13 O -0.597409 -0.613629 14 O -0.575786 -0.475400 15 O -0.538216 -0.391036 16 O -0.536991 -0.425103 17 O -0.529392 -0.521834 18 O -0.524403 -0.461006 19 O -0.509716 -0.530020 20 O -0.490441 -0.489235 21 O -0.473431 -0.408107 22 O -0.453253 -0.448009 23 O -0.436578 -0.366234 24 O -0.431619 -0.327385 25 O -0.427592 -0.387667 26 O -0.402904 -0.396578 27 O -0.383492 -0.368021 28 O -0.344788 -0.280302 29 O -0.314935 -0.341458 30 V -0.034711 -0.286702 31 V -0.006934 -0.176036 32 V 0.024600 -0.122010 33 V 0.031751 -0.248381 34 V 0.040460 -0.256237 35 V 0.087859 -0.240443 36 V 0.109505 -0.030161 37 V 0.135627 -0.220588 38 V 0.137643 -0.223481 39 V 0.151164 -0.237638 40 V 0.163062 -0.195470 41 V 0.179237 -0.209822 42 V 0.190674 -0.239400 43 V 0.195680 -0.222284 44 V 0.206021 -0.199264 45 V 0.210607 -0.236990 46 V 0.214345 -0.220542 47 V 0.215634 -0.234952 48 V 0.219001 -0.226554 49 V 0.223109 -0.241024 50 V 0.225121 -0.226428 51 V 0.226265 -0.249188 52 V 0.236911 -0.248570 53 V 0.296711 -0.063546 54 V 0.305533 -0.126967 55 V 0.310476 -0.099947 56 V 0.318223 -0.107989 57 V 0.347058 -0.047607 Total kinetic energy from orbitals=-3.452603046622D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.626 16.975 116.704 29.597 3.829 66.970 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 -0.000002959 0.000006661 0.000010880 2 6 -0.007698431 -0.000389152 -0.010766222 3 6 -0.000012512 0.000021983 -0.000005347 4 6 0.000023306 0.000007699 0.000002855 5 6 -0.007815731 0.001829217 -0.003195434 6 6 0.000010439 -0.000006237 -0.000007187 7 1 -0.000000950 0.000000321 -0.000005812 8 1 -0.000003432 0.000008518 0.000008401 9 1 0.000002302 -0.000001826 -0.000004759 10 1 -0.000002961 0.000004828 0.000000152 11 8 0.007813502 -0.001810736 0.003213174 12 16 0.007665911 0.000327815 0.010742691 13 8 0.000007055 0.000015168 -0.000001273 14 6 -0.000000124 -0.000005969 0.000007001 15 1 0.000000049 0.000000273 -0.000001567 16 1 -0.000000294 -0.000001111 -0.000001154 17 6 0.000019370 -0.000004404 0.000002150 18 1 -0.000002591 -0.000001967 -0.000000743 19 1 -0.000001949 -0.000001082 0.000002194 ------------------------------------------------------------------- Cartesian Forces: Max 0.010766222 RMS 0.002958506 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012548559 RMS 0.001520719 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00125 0.00137 0.00401 0.00913 0.01158 Eigenvalues --- 0.01356 0.01541 0.01618 0.01727 0.01814 Eigenvalues --- 0.01922 0.01953 0.02272 0.02395 0.02816 Eigenvalues --- 0.03653 0.04371 0.04453 0.04499 0.05363 Eigenvalues --- 0.05994 0.07661 0.08548 0.08591 0.10021 Eigenvalues --- 0.10382 0.10720 0.10731 0.10856 0.12875 Eigenvalues --- 0.14754 0.15165 0.17386 0.26017 0.26105 Eigenvalues --- 0.26826 0.26846 0.26943 0.27724 0.27925 Eigenvalues --- 0.28016 0.33354 0.35774 0.37802 0.40028 Eigenvalues --- 0.45922 0.52003 0.58186 0.63981 0.75368 Eigenvalues --- 0.76281 Eigenvectors required to have negative eigenvalues: R13 D34 D31 D35 D26 1 0.51237 -0.32421 -0.29317 -0.22725 0.22159 D24 R6 D32 D41 D25 1 0.20626 0.20602 -0.19620 0.19343 0.18951 RFO step: Lambda0=7.804888609D-03 Lambda=-7.94992823D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.12946555 RMS(Int)= 0.02267502 Iteration 2 RMS(Cart)= 0.04059378 RMS(Int)= 0.00217099 Iteration 3 RMS(Cart)= 0.00099301 RMS(Int)= 0.00210106 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00210106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57695 0.00011 0.00000 0.00213 0.00350 2.58045 R2 2.72472 0.00030 0.00000 -0.00470 -0.00359 2.72114 R3 2.05949 0.00000 0.00000 0.00024 0.00024 2.05973 R4 2.79672 0.00010 0.00000 -0.00336 -0.00249 2.79423 R5 2.06539 -0.00001 0.00000 -0.00273 -0.00273 2.06266 R6 4.49705 0.01255 0.00000 0.12153 0.12150 4.61856 R7 2.80986 0.00032 0.00000 0.00093 0.00075 2.81061 R8 2.53614 0.00001 0.00000 0.00081 0.00081 2.53695 R9 2.79456 0.00016 0.00000 0.00511 0.00398 2.79853 R10 2.53606 0.00001 0.00000 -0.00170 -0.00170 2.53436 R11 2.56974 0.00020 0.00000 0.00678 0.00645 2.57619 R12 2.06160 -0.00001 0.00000 -0.00237 -0.00237 2.05923 R13 4.24346 0.00892 0.00000 -0.17338 -0.17386 4.06961 R14 2.05381 0.00000 0.00000 -0.00154 -0.00154 2.05227 R15 2.71010 -0.00054 0.00000 0.00349 0.00260 2.71270 R16 2.68275 -0.00001 0.00000 -0.00031 -0.00031 2.68244 R17 2.04182 0.00000 0.00000 -0.00027 -0.00027 2.04155 R18 2.04205 0.00000 0.00000 0.00028 0.00028 2.04233 R19 2.04177 0.00000 0.00000 -0.00012 -0.00012 2.04165 R20 2.04178 0.00000 0.00000 0.00006 0.00006 2.04184 A1 2.09466 0.00011 0.00000 0.00090 -0.00044 2.09422 A2 2.12097 -0.00005 0.00000 -0.00425 -0.00355 2.11742 A3 2.06148 -0.00005 0.00000 0.00136 0.00194 2.06342 A4 2.11268 -0.00022 0.00000 0.00051 -0.00208 2.11060 A5 2.11332 0.00011 0.00000 -0.00503 -0.00461 2.10870 A6 1.64838 0.00000 0.00000 0.02478 0.02562 1.67400 A7 2.02629 0.00012 0.00000 0.00334 0.00544 2.03173 A8 1.52500 0.00004 0.00000 -0.03541 -0.03565 1.48935 A9 1.76940 -0.00010 0.00000 0.01359 0.01296 1.78237 A10 2.02523 0.00014 0.00000 -0.00234 -0.01029 2.01494 A11 2.10570 -0.00008 0.00000 0.00383 0.00781 2.11350 A12 2.15185 -0.00006 0.00000 -0.00132 0.00262 2.15447 A13 2.02853 0.00015 0.00000 -0.00160 -0.01181 2.01672 A14 2.15184 -0.00008 0.00000 0.00701 0.01136 2.16321 A15 2.10276 -0.00007 0.00000 -0.00595 -0.00158 2.10119 A16 2.12877 -0.00034 0.00000 -0.02864 -0.03722 2.09156 A17 2.03227 0.00017 0.00000 0.01048 0.01598 2.04824 A18 1.49903 0.00032 0.00000 0.11581 0.11648 1.61551 A19 2.11734 0.00015 0.00000 0.01348 0.01551 2.13285 A20 1.58058 0.00046 0.00000 0.04679 0.05013 1.63071 A21 1.72551 -0.00064 0.00000 -0.12347 -0.12459 1.60092 A22 2.08324 0.00020 0.00000 -0.01105 -0.01439 2.06884 A23 2.06762 -0.00006 0.00000 0.00616 0.00777 2.07539 A24 2.12489 -0.00012 0.00000 0.00081 0.00202 2.12691 A25 2.03165 0.00010 0.00000 0.03115 0.02984 2.06149 A26 1.71112 -0.00114 0.00000 -0.02947 -0.03056 1.68057 A27 1.81497 0.00047 0.00000 0.00636 0.00601 1.82097 A28 2.33078 0.00028 0.00000 -0.01166 -0.01275 2.31803 A29 2.15253 0.00000 0.00000 0.00113 0.00112 2.15365 A30 2.15812 0.00000 0.00000 -0.00087 -0.00088 2.15725 A31 1.97251 0.00000 0.00000 -0.00021 -0.00022 1.97229 A32 2.15733 0.00000 0.00000 0.00057 0.00057 2.15790 A33 2.15426 0.00000 0.00000 -0.00046 -0.00046 2.15379 A34 1.97157 0.00000 0.00000 -0.00016 -0.00017 1.97141 D1 0.35579 -0.00013 0.00000 0.05245 0.05183 0.40762 D2 -3.06065 -0.00008 0.00000 0.04786 0.04728 -3.01337 D3 -1.20820 -0.00016 0.00000 0.07892 0.07833 -1.12988 D4 -2.90624 0.00001 0.00000 0.03296 0.03318 -2.87306 D5 -0.03950 0.00006 0.00000 0.02838 0.02864 -0.01087 D6 1.81295 -0.00002 0.00000 0.05944 0.05968 1.87263 D7 -0.01313 0.00005 0.00000 -0.03502 -0.03406 -0.04719 D8 3.00000 0.00025 0.00000 -0.06996 -0.06858 2.93141 D9 -3.03834 -0.00009 0.00000 -0.01581 -0.01561 -3.05395 D10 -0.02521 0.00011 0.00000 -0.05075 -0.05014 -0.07535 D11 -0.36227 0.00016 0.00000 0.09922 0.09922 -0.26305 D12 2.74934 0.00004 0.00000 0.10503 0.10499 2.85434 D13 3.04112 0.00011 0.00000 0.10483 0.10503 -3.13703 D14 -0.13045 -0.00002 0.00000 0.11064 0.11080 -0.01965 D15 1.27154 0.00019 0.00000 0.10688 0.10786 1.37940 D16 -1.90003 0.00006 0.00000 0.11269 0.11363 -1.78640 D17 0.95104 -0.00007 0.00000 -0.02454 -0.02430 0.92674 D18 -2.90994 -0.00013 0.00000 -0.05061 -0.05172 -2.96166 D19 -1.15993 0.00015 0.00000 -0.02265 -0.01929 -1.17921 D20 1.26228 0.00009 0.00000 -0.04872 -0.04671 1.21557 D21 3.09689 0.00003 0.00000 -0.01957 -0.01810 3.07879 D22 -0.76408 -0.00003 0.00000 -0.04564 -0.04553 -0.80961 D23 0.04823 -0.00010 0.00000 -0.25007 -0.24936 -0.20113 D24 -3.10399 -0.00025 0.00000 -0.30792 -0.30784 2.87135 D25 -3.06250 0.00003 0.00000 -0.25614 -0.25538 2.96530 D26 0.06845 -0.00012 0.00000 -0.31399 -0.31385 -0.24540 D27 -3.11254 0.00007 0.00000 -0.02097 -0.02087 -3.13341 D28 0.03714 0.00007 0.00000 -0.01387 -0.01377 0.02337 D29 -0.00317 -0.00006 0.00000 -0.01474 -0.01484 -0.01801 D30 -3.13668 -0.00006 0.00000 -0.00763 -0.00774 3.13877 D31 0.28285 0.00000 0.00000 0.27951 0.27788 0.56073 D32 -2.96266 -0.00022 0.00000 0.22987 0.22977 -2.73289 D33 -1.25464 -0.00078 0.00000 0.14892 0.14967 -1.10497 D34 -2.84843 0.00015 0.00000 0.33553 0.33403 -2.51440 D35 0.18925 -0.00007 0.00000 0.28590 0.28591 0.47516 D36 1.89727 -0.00063 0.00000 0.20495 0.20582 2.10308 D37 3.13352 0.00008 0.00000 0.01181 0.01233 -3.13733 D38 -0.00091 0.00008 0.00000 0.00371 0.00423 0.00332 D39 -0.01914 -0.00008 0.00000 -0.04837 -0.04889 -0.06803 D40 3.12962 -0.00008 0.00000 -0.05648 -0.05699 3.07263 D41 -0.31182 0.00002 0.00000 -0.13425 -0.13165 -0.44347 D42 2.96260 -0.00019 0.00000 -0.09849 -0.09644 2.86616 D43 2.93870 0.00025 0.00000 -0.08187 -0.08094 2.85776 D44 -0.07006 0.00004 0.00000 -0.04611 -0.04573 -0.11579 D45 1.18047 0.00070 0.00000 0.03273 0.03298 1.21345 D46 -1.82829 0.00049 0.00000 0.06849 0.06819 -1.76010 D47 1.05164 -0.00020 0.00000 -0.04584 -0.04555 1.00609 D48 -1.07794 0.00019 0.00000 -0.00956 -0.01223 -1.09017 D49 3.07870 0.00002 0.00000 -0.01877 -0.02210 3.05660 D50 0.06644 -0.00015 0.00000 0.01300 0.01198 0.07842 D51 -1.99487 0.00026 0.00000 0.04501 0.04507 -1.94980 Item Value Threshold Converged? Maximum Force 0.012549 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.596828 0.001800 NO RMS Displacement 0.166700 0.001200 NO Predicted change in Energy= 1.301947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053548 1.363493 -1.543227 2 6 0 0.179579 0.018453 -1.509368 3 6 0 -0.644544 -0.874719 -0.667083 4 6 0 -1.469562 -0.195776 0.367554 5 6 0 -1.160275 1.234736 0.593612 6 6 0 -0.722731 2.005947 -0.441890 7 1 0 0.367590 1.991930 -2.327911 8 1 0 0.788073 -0.463141 -2.276966 9 1 0 -1.433642 1.659644 1.559100 10 1 0 -0.725582 3.090713 -0.389943 11 8 0 0.833585 0.795074 1.278427 12 16 0 1.708527 0.075808 0.396500 13 8 0 2.263153 -1.230067 0.441521 14 6 0 -2.487488 -0.780514 1.016038 15 1 0 -3.083564 -0.277575 1.763622 16 1 0 -2.797522 -1.801702 0.845496 17 6 0 -0.650747 -2.202660 -0.864151 18 1 0 -1.242043 -2.891818 -0.278756 19 1 0 -0.053019 -2.694994 -1.617676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365514 0.000000 3 C 2.475176 1.478640 0.000000 4 C 2.843853 2.507667 1.487311 0.000000 5 C 2.409876 2.774361 2.511002 1.480920 0.000000 6 C 1.439964 2.429775 2.890513 2.461816 1.363259 7 H 1.089963 2.144755 3.464165 3.927686 3.382752 8 H 2.140862 1.091515 2.193971 3.487390 3.862520 9 H 3.408342 3.835555 3.464327 2.205369 1.089699 10 H 2.182884 3.392818 3.975931 3.453739 2.144992 11 O 3.011949 2.966928 2.959406 2.667576 2.153543 12 S 2.919860 2.444035 2.751664 3.189804 3.100321 13 O 4.004108 3.115454 3.132089 3.874067 4.221166 14 C 4.131666 3.758892 2.497642 1.341128 2.449728 15 H 4.775913 4.631220 3.494814 2.135579 2.712019 16 H 4.822224 4.209688 2.789714 2.137967 3.458898 17 C 3.679027 2.457456 1.342498 2.493018 3.768339 18 H 4.595550 3.464836 2.139273 2.781749 4.218549 19 H 4.059170 2.725551 2.137038 3.491966 4.643123 6 7 8 9 10 6 C 0.000000 7 H 2.178548 0.000000 8 H 3.427306 2.491340 0.000000 9 H 2.151576 4.296941 4.915041 0.000000 10 H 1.086013 2.481546 4.299056 2.519538 0.000000 11 O 2.616834 3.828222 3.771736 2.442658 3.237965 12 S 3.215486 3.590550 2.878389 3.705861 3.953863 13 O 4.490847 4.652330 3.186567 4.823453 5.319117 14 C 3.606146 5.198068 4.655524 2.712910 4.479675 15 H 3.956297 5.813928 5.599139 2.552820 4.641474 16 H 4.523308 5.871975 4.939433 3.788181 5.454811 17 C 4.230350 4.557871 2.663114 4.626280 5.315098 18 H 4.927921 5.535427 3.743352 4.912253 6.005811 19 H 4.891813 4.759055 2.474524 5.564252 5.952653 11 12 13 14 15 11 O 0.000000 12 S 1.435501 0.000000 13 O 2.616347 1.419487 0.000000 14 C 3.685221 4.327085 4.806325 0.000000 15 H 4.090238 4.995803 5.589506 1.080340 0.000000 16 H 4.485043 4.902154 5.108854 1.080755 1.802149 17 C 3.972442 3.513806 3.337894 2.988516 4.065678 18 H 4.508462 4.238943 3.945455 2.772225 3.794308 19 H 4.621045 3.851921 3.427967 4.065504 5.144054 16 17 18 19 16 H 0.000000 17 C 2.773499 0.000000 18 H 2.207217 1.080397 0.000000 19 H 3.794401 1.080496 1.801450 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122080 -1.326145 1.564712 2 6 0 0.163967 0.007431 1.498540 3 6 0 -0.627877 0.912770 0.638469 4 6 0 -1.483717 0.243219 -0.377076 5 6 0 -1.232319 -1.203312 -0.570654 6 6 0 -0.821060 -1.966982 0.481083 7 1 0 0.277326 -1.952376 2.362414 8 1 0 0.794456 0.482223 2.252504 9 1 0 -1.526581 -1.639382 -1.524957 10 1 0 -0.867090 -3.051695 0.454567 11 8 0 0.774324 -0.859178 -1.272582 12 16 0 1.680967 -0.154880 -0.410824 13 8 0 2.286658 1.126552 -0.488368 14 6 0 -2.480562 0.852651 -1.035496 15 1 0 -3.099398 0.356510 -1.768995 16 1 0 -2.749158 1.889030 -0.887829 17 6 0 -0.580621 2.244136 0.804402 18 1 0 -1.146760 2.942413 0.205108 19 1 0 0.039473 2.729756 1.544083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3375211 1.0384677 0.8774890 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 346.8342671820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.011458 0.005669 0.020271 Ang= 2.75 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) = 0.550863717547E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0002 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 0.001621092 -0.000211542 0.000590396 2 6 -0.007807065 -0.000030105 -0.009029592 3 6 0.000644252 -0.000527217 0.000346542 4 6 0.000657793 -0.001258400 0.000738202 5 6 -0.010231657 0.003047386 -0.002511102 6 6 0.002232218 0.000098521 0.000589984 7 1 0.000309515 0.000110777 0.000370830 8 1 0.000116471 -0.000324518 0.000460859 9 1 -0.001689022 0.000134687 -0.000434220 10 1 0.000339568 -0.000100844 -0.000136118 11 8 0.007116712 -0.001441006 0.003102626 12 16 0.004794921 -0.000475435 0.005731765 13 8 0.000561990 0.000269774 -0.000427782 14 6 0.001567263 -0.000512156 0.000045774 15 1 0.000045926 0.000079171 -0.000051542 16 1 0.000229133 0.000100730 0.000027173 17 6 -0.000525963 0.000819883 0.000600263 18 1 -0.000024775 0.000190158 -0.000045719 19 1 0.000041626 0.000030135 0.000031659 ------------------------------------------------------------------- Cartesian Forces: Max 0.010231657 RMS 0.002653761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008132883 RMS 0.001216984 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00107 0.00224 0.00388 0.00913 0.01152 Eigenvalues --- 0.01354 0.01543 0.01619 0.01728 0.01814 Eigenvalues --- 0.01922 0.01952 0.02268 0.02394 0.02814 Eigenvalues --- 0.03647 0.04367 0.04452 0.04492 0.05351 Eigenvalues --- 0.05992 0.07644 0.08548 0.08590 0.09974 Eigenvalues --- 0.10373 0.10717 0.10722 0.10855 0.12759 Eigenvalues --- 0.14491 0.15143 0.17376 0.25988 0.26100 Eigenvalues --- 0.26819 0.26846 0.26939 0.27717 0.27924 Eigenvalues --- 0.28016 0.33275 0.35699 0.37777 0.39921 Eigenvalues --- 0.45889 0.52003 0.58068 0.63967 0.75341 Eigenvalues --- 0.76281 Eigenvectors required to have negative eigenvalues: R13 D12 D26 D11 D24 1 -0.33868 -0.29421 0.28557 -0.26654 0.25712 D25 D23 D16 R6 D14 1 0.25130 0.22285 -0.20450 -0.19768 -0.18179 RFO step: Lambda0=5.603177992D-03 Lambda=-8.75230593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17885123 RMS(Int)= 0.04952660 Iteration 2 RMS(Cart)= 0.09620933 RMS(Int)= 0.00445729 Iteration 3 RMS(Cart)= 0.00411491 RMS(Int)= 0.00375208 Iteration 4 RMS(Cart)= 0.00000885 RMS(Int)= 0.00375207 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00375207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58045 -0.00018 0.00000 -0.00902 -0.00800 2.57244 R2 2.72114 0.00061 0.00000 0.00325 0.00547 2.72661 R3 2.05973 -0.00008 0.00000 -0.00012 -0.00012 2.05961 R4 2.79423 0.00025 0.00000 -0.00189 -0.00256 2.79167 R5 2.06266 -0.00012 0.00000 -0.00271 -0.00271 2.05995 R6 4.61856 0.00754 0.00000 0.08332 0.08335 4.70191 R7 2.81061 -0.00026 0.00000 0.00455 0.00226 2.81287 R8 2.53695 -0.00111 0.00000 -0.00194 -0.00194 2.53502 R9 2.79853 0.00073 0.00000 -0.00023 -0.00147 2.79707 R10 2.53436 -0.00124 0.00000 0.00106 0.00106 2.53543 R11 2.57619 0.00080 0.00000 -0.00540 -0.00420 2.57199 R12 2.05923 0.00009 0.00000 0.00113 0.00113 2.06036 R13 4.06961 0.00813 0.00000 0.12075 0.12070 4.19031 R14 2.05227 -0.00011 0.00000 0.00076 0.00076 2.05302 R15 2.71270 0.00055 0.00000 -0.00472 -0.00470 2.70801 R16 2.68244 -0.00004 0.00000 0.00082 0.00082 2.68326 R17 2.04155 -0.00002 0.00000 0.00055 0.00055 2.04209 R18 2.04233 -0.00017 0.00000 0.00043 0.00043 2.04277 R19 2.04165 -0.00013 0.00000 -0.00063 -0.00063 2.04102 R20 2.04184 -0.00001 0.00000 -0.00116 -0.00116 2.04068 A1 2.09422 0.00036 0.00000 0.00411 -0.00032 2.09390 A2 2.11742 -0.00006 0.00000 0.00184 0.00405 2.12147 A3 2.06342 -0.00025 0.00000 -0.00559 -0.00338 2.06004 A4 2.11060 0.00002 0.00000 -0.01642 -0.02236 2.08823 A5 2.10870 0.00020 0.00000 0.00917 0.01100 2.11970 A6 1.67400 -0.00049 0.00000 0.00668 0.00652 1.68052 A7 2.03173 0.00006 0.00000 0.00530 0.00966 2.04139 A8 1.48935 -0.00023 0.00000 0.04233 0.04045 1.52980 A9 1.78237 -0.00033 0.00000 -0.04304 -0.04190 1.74046 A10 2.01494 0.00031 0.00000 0.02035 0.00195 2.01689 A11 2.11350 0.00079 0.00000 -0.01328 -0.00484 2.10867 A12 2.15447 -0.00111 0.00000 -0.00836 0.00006 2.15453 A13 2.01672 0.00053 0.00000 0.02501 0.00668 2.02340 A14 2.16321 -0.00113 0.00000 -0.01795 -0.00921 2.15400 A15 2.10119 0.00059 0.00000 -0.00433 0.00437 2.10556 A16 2.09156 -0.00030 0.00000 0.03190 0.02337 2.11493 A17 2.04824 0.00003 0.00000 -0.01331 -0.00824 2.04000 A18 1.61551 -0.00065 0.00000 -0.05323 -0.05516 1.56035 A19 2.13285 0.00038 0.00000 -0.01203 -0.00952 2.12333 A20 1.63071 -0.00061 0.00000 -0.02069 -0.01962 1.61109 A21 1.60092 0.00053 0.00000 0.03059 0.03171 1.63263 A22 2.06884 0.00023 0.00000 0.01142 0.00730 2.07614 A23 2.07539 -0.00025 0.00000 -0.00707 -0.00492 2.07047 A24 2.12691 0.00011 0.00000 -0.00399 -0.00199 2.12491 A25 2.06149 -0.00039 0.00000 -0.03040 -0.03851 2.02298 A26 1.68057 -0.00032 0.00000 0.01054 0.00488 1.68545 A27 1.82097 0.00008 0.00000 -0.01886 -0.01845 1.80252 A28 2.31803 0.00040 0.00000 -0.02233 -0.02264 2.29539 A29 2.15365 -0.00004 0.00000 -0.00089 -0.00090 2.15275 A30 2.15725 -0.00012 0.00000 -0.00033 -0.00034 2.15690 A31 1.97229 0.00016 0.00000 0.00123 0.00122 1.97351 A32 2.15790 -0.00015 0.00000 -0.00017 -0.00018 2.15772 A33 2.15379 0.00004 0.00000 -0.00086 -0.00086 2.15294 A34 1.97141 0.00011 0.00000 0.00109 0.00109 1.97249 D1 0.40762 -0.00142 0.00000 0.01209 0.01014 0.41776 D2 -3.01337 -0.00021 0.00000 0.00460 0.00451 -3.00886 D3 -1.12988 -0.00086 0.00000 -0.03999 -0.03842 -1.16830 D4 -2.87306 -0.00093 0.00000 0.01468 0.01285 -2.86021 D5 -0.01087 0.00028 0.00000 0.00719 0.00722 -0.00365 D6 1.87263 -0.00038 0.00000 -0.03740 -0.03571 1.83692 D7 -0.04719 0.00008 0.00000 0.09493 0.09491 0.04773 D8 2.93141 0.00067 0.00000 0.09699 0.09738 3.02880 D9 -3.05395 -0.00041 0.00000 0.09186 0.09172 -2.96223 D10 -0.07535 0.00018 0.00000 0.09391 0.09419 0.01884 D11 -0.26305 0.00114 0.00000 -0.25321 -0.25205 -0.51510 D12 2.85434 0.00090 0.00000 -0.31077 -0.30947 2.54487 D13 -3.13703 -0.00005 0.00000 -0.24683 -0.24717 2.89899 D14 -0.01965 -0.00029 0.00000 -0.30439 -0.30459 -0.32424 D15 1.37940 0.00043 0.00000 -0.21960 -0.22076 1.15864 D16 -1.78640 0.00020 0.00000 -0.27716 -0.27818 -2.06458 D17 0.92674 0.00020 0.00000 -0.13300 -0.13284 0.79390 D18 -2.96166 0.00053 0.00000 -0.16108 -0.16348 -3.12514 D19 -1.17921 0.00018 0.00000 -0.11930 -0.11385 -1.29306 D20 1.21557 0.00051 0.00000 -0.14739 -0.14448 1.07109 D21 3.07879 0.00017 0.00000 -0.13255 -0.13002 2.94877 D22 -0.80961 0.00050 0.00000 -0.16063 -0.16065 -0.97026 D23 -0.20113 0.00027 0.00000 0.37163 0.37140 0.17027 D24 2.87135 0.00009 0.00000 0.41719 0.41781 -2.99402 D25 2.96530 0.00049 0.00000 0.43076 0.43057 -2.88731 D26 -0.24540 0.00030 0.00000 0.47631 0.47699 0.23159 D27 -3.13341 0.00017 0.00000 0.05224 0.05233 -3.08108 D28 0.02337 0.00016 0.00000 0.04696 0.04705 0.07042 D29 -0.01801 -0.00006 0.00000 -0.00965 -0.00974 -0.02776 D30 3.13877 -0.00007 0.00000 -0.01493 -0.01502 3.12374 D31 0.56073 -0.00180 0.00000 -0.28535 -0.28491 0.27582 D32 -2.73289 -0.00095 0.00000 -0.23950 -0.23769 -2.97058 D33 -1.10497 -0.00069 0.00000 -0.23369 -0.23078 -1.33575 D34 -2.51440 -0.00155 0.00000 -0.32853 -0.32936 -2.84376 D35 0.47516 -0.00070 0.00000 -0.28267 -0.28213 0.19303 D36 2.10308 -0.00044 0.00000 -0.27687 -0.27522 1.82786 D37 -3.13733 0.00013 0.00000 -0.00193 -0.00185 -3.13918 D38 0.00332 0.00021 0.00000 0.00701 0.00708 0.01040 D39 -0.06803 -0.00007 0.00000 0.04678 0.04671 -0.02131 D40 3.07263 0.00001 0.00000 0.05572 0.05565 3.12827 D41 -0.44347 0.00166 0.00000 0.04064 0.04314 -0.40034 D42 2.86616 0.00108 0.00000 0.03875 0.04084 2.90699 D43 2.85776 0.00080 0.00000 -0.00766 -0.00667 2.85110 D44 -0.11579 0.00022 0.00000 -0.00954 -0.00897 -0.12476 D45 1.21345 0.00052 0.00000 -0.02953 -0.03083 1.18263 D46 -1.76010 -0.00006 0.00000 -0.03141 -0.03313 -1.79323 D47 1.00609 -0.00023 0.00000 -0.13316 -0.13962 0.86647 D48 -1.09017 0.00019 0.00000 -0.15837 -0.15832 -1.24849 D49 3.05660 -0.00020 0.00000 -0.14752 -0.14986 2.90674 D50 0.07842 -0.00014 0.00000 0.17186 0.16747 0.24589 D51 -1.94980 -0.00014 0.00000 0.20127 0.20170 -1.74811 Item Value Threshold Converged? Maximum Force 0.008133 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.906387 0.001800 NO RMS Displacement 0.270932 0.001200 NO Predicted change in Energy=-1.330609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050163 1.331396 -1.562417 2 6 0 0.289622 -0.005493 -1.470403 3 6 0 -0.660618 -0.869529 -0.740431 4 6 0 -1.398790 -0.214381 0.373810 5 6 0 -1.259393 1.256289 0.466144 6 6 0 -0.776455 1.985118 -0.576928 7 1 0 0.567279 1.954519 -2.291933 8 1 0 1.005410 -0.501540 -2.126039 9 1 0 -1.653463 1.733466 1.363785 10 1 0 -0.867132 3.067274 -0.608698 11 8 0 0.764378 0.986821 1.331399 12 16 0 1.637565 0.102269 0.618206 13 8 0 1.995223 -1.252894 0.845780 14 6 0 -2.172699 -0.883694 1.241692 15 1 0 -2.709821 -0.406580 2.048924 16 1 0 -2.317882 -1.954439 1.210809 17 6 0 -0.892947 -2.128246 -1.141932 18 1 0 -1.616590 -2.780767 -0.675999 19 1 0 -0.367610 -2.596755 -1.960871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361279 0.000000 3 C 2.454576 1.477285 0.000000 4 C 2.870169 2.509082 1.488506 0.000000 5 C 2.415706 2.782400 2.516636 1.480144 0.000000 6 C 1.442857 2.428446 2.861671 2.475682 1.361037 7 H 1.089901 2.143280 3.448207 3.959260 3.381012 8 H 2.142387 1.090080 2.197947 3.480213 3.865062 9 H 3.409789 3.851257 3.491282 2.199777 1.090298 10 H 2.182723 3.394482 3.944416 3.466589 2.142153 11 O 3.000500 3.010011 3.125559 2.653141 2.217414 12 S 2.964071 2.488142 2.841114 3.062589 3.122059 13 O 4.032521 3.135249 3.117134 3.580585 4.127062 14 C 4.208416 3.766925 2.493071 1.341691 2.452576 15 H 4.866195 4.641464 3.491999 2.135825 2.715523 16 H 4.908680 4.217389 2.780449 2.138480 3.461748 17 C 3.610455 2.452029 1.341472 2.493236 3.765005 18 H 4.524786 3.459316 2.137959 2.781344 4.210689 19 H 3.970350 2.717932 2.135097 3.491386 4.640219 6 7 8 9 10 6 C 0.000000 7 H 2.178945 0.000000 8 H 3.429031 2.500341 0.000000 9 H 2.144490 4.283087 4.923792 0.000000 10 H 1.086413 2.475689 4.306410 2.507598 0.000000 11 O 2.648107 3.755505 3.771895 2.530708 3.279342 12 S 3.286481 3.611822 2.880119 3.748007 4.070633 13 O 4.493441 4.708690 3.221176 4.743372 5.382604 14 C 3.672459 5.296172 4.646293 2.670962 4.553964 15 H 4.043912 5.929352 5.589479 2.482963 4.746169 16 H 4.592615 5.989433 4.928462 3.750400 5.534698 17 C 4.153620 4.485948 2.686708 4.665814 5.222875 18 H 4.840383 5.459254 3.764622 4.953825 5.896253 19 H 4.803750 4.658080 2.510456 5.608706 5.844580 11 12 13 14 15 11 O 0.000000 12 S 1.433015 0.000000 13 O 2.601370 1.419921 0.000000 14 C 3.483287 3.984843 4.202931 0.000000 15 H 3.811360 4.604959 4.929628 1.080629 0.000000 16 H 4.262145 4.497421 4.385007 1.080985 1.803308 17 C 4.309028 3.804836 3.613692 2.977975 4.055455 18 H 4.888084 4.536121 4.206590 2.754212 3.775861 19 H 4.996244 4.237582 3.907203 4.055779 5.134324 16 17 18 19 16 H 0.000000 17 C 2.756091 0.000000 18 H 2.175930 1.080063 0.000000 19 H 3.778318 1.079881 1.801307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024752 -1.401891 1.537027 2 6 0 0.010988 -0.041090 1.541914 3 6 0 -0.916684 0.717377 0.677897 4 6 0 -1.326518 0.034468 -0.579609 5 6 0 -0.939854 -1.389315 -0.698609 6 6 0 -0.543978 -2.105189 0.389153 7 1 0 0.444257 -1.987552 2.327543 8 1 0 0.507609 0.511958 2.339272 9 1 0 -1.083424 -1.859490 -1.671785 10 1 0 -0.465064 -3.188412 0.362826 11 8 0 1.137861 -0.762886 -1.154257 12 16 0 1.714802 0.193174 -0.256137 13 8 0 1.886898 1.598706 -0.361194 14 6 0 -2.027012 0.636412 -1.552803 15 1 0 -2.325797 0.138870 -2.464361 16 1 0 -2.344341 1.668888 -1.510097 17 6 0 -1.415750 1.897627 1.074750 18 1 0 -2.137640 2.463855 0.504841 19 1 0 -1.129148 2.384139 1.995244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467360 1.0553410 0.9228584 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 346.5902859397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992239 -0.025161 0.071024 -0.098919 Ang= -14.29 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) = 0.409022340716E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002082789 0.000598738 0.000771792 2 6 -0.005991037 -0.001153203 -0.009636087 3 6 -0.000559193 0.000251229 0.001274172 4 6 0.001120627 -0.000183834 0.000918472 5 6 -0.009504001 0.001540390 -0.004704634 6 6 0.001556551 0.000478396 0.002190253 7 1 0.000212174 0.000228330 0.000386756 8 1 -0.000277128 -0.000625065 0.000048034 9 1 -0.001536843 0.000037252 -0.000678109 10 1 0.000580665 0.000066843 0.000135070 11 8 0.006897015 -0.001255970 0.003509926 12 16 0.002295742 -0.000150529 0.005229928 13 8 0.001353170 0.000234574 -0.000570408 14 6 0.000525693 -0.000102458 -0.000203214 15 1 0.000032113 0.000014365 -0.000010154 16 1 0.000084820 0.000047443 -0.000018694 17 6 0.001090544 -0.000104723 0.001361380 18 1 0.000024172 0.000081704 0.000023709 19 1 0.000012127 -0.000003481 -0.000028191 ------------------------------------------------------------------- Cartesian Forces: Max 0.009636087 RMS 0.002531924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007668730 RMS 0.001138008 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00144 0.00196 0.00377 0.00913 0.01145 Eigenvalues --- 0.01351 0.01540 0.01619 0.01729 0.01814 Eigenvalues --- 0.01922 0.01952 0.02270 0.02394 0.02812 Eigenvalues --- 0.03628 0.04360 0.04452 0.04483 0.05335 Eigenvalues --- 0.05991 0.07657 0.08548 0.08590 0.09992 Eigenvalues --- 0.10376 0.10717 0.10726 0.10855 0.12841 Eigenvalues --- 0.14685 0.15150 0.17378 0.26011 0.26099 Eigenvalues --- 0.26824 0.26846 0.26942 0.27720 0.27924 Eigenvalues --- 0.28016 0.33309 0.35722 0.37787 0.39985 Eigenvalues --- 0.45868 0.52001 0.58119 0.63950 0.75361 Eigenvalues --- 0.76283 Eigenvectors required to have negative eigenvalues: R13 D34 D26 D31 D24 1 0.38288 -0.32471 0.29666 -0.28235 0.27153 D25 D35 D23 D36 D32 1 0.25288 -0.24228 0.22774 -0.20259 -0.19992 RFO step: Lambda0=6.091094435D-03 Lambda=-8.71328604D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17421307 RMS(Int)= 0.05885575 Iteration 2 RMS(Cart)= 0.11177342 RMS(Int)= 0.00616465 Iteration 3 RMS(Cart)= 0.00744717 RMS(Int)= 0.00414577 Iteration 4 RMS(Cart)= 0.00003939 RMS(Int)= 0.00414571 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00414571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57244 0.00086 0.00000 -0.00493 -0.00387 2.56857 R2 2.72661 0.00108 0.00000 0.00453 0.00665 2.73325 R3 2.05961 -0.00003 0.00000 -0.00008 -0.00008 2.05954 R4 2.79167 0.00060 0.00000 -0.00043 -0.00220 2.78947 R5 2.05995 0.00007 0.00000 -0.00001 -0.00001 2.05994 R6 4.70191 0.00619 0.00000 0.09762 0.09750 4.79941 R7 2.81287 -0.00009 0.00000 0.00127 -0.00062 2.81225 R8 2.53502 -0.00058 0.00000 0.00099 0.00099 2.53600 R9 2.79707 0.00015 0.00000 0.00165 0.00179 2.79886 R10 2.53543 -0.00050 0.00000 -0.00249 -0.00249 2.53294 R11 2.57199 -0.00019 0.00000 -0.00473 -0.00369 2.56830 R12 2.06036 0.00001 0.00000 -0.00219 -0.00219 2.05818 R13 4.19031 0.00767 0.00000 0.03819 0.03821 4.22852 R14 2.05302 0.00001 0.00000 -0.00109 -0.00109 2.05193 R15 2.70801 0.00014 0.00000 -0.00603 -0.00636 2.70165 R16 2.68326 0.00003 0.00000 -0.00456 -0.00456 2.67870 R17 2.04209 -0.00002 0.00000 -0.00057 -0.00057 2.04152 R18 2.04277 -0.00006 0.00000 -0.00092 -0.00092 2.04185 R19 2.04102 -0.00006 0.00000 0.00043 0.00043 2.04145 R20 2.04068 0.00003 0.00000 0.00112 0.00112 2.04180 A1 2.09390 0.00001 0.00000 0.01060 0.00636 2.10026 A2 2.12147 0.00018 0.00000 -0.00449 -0.00238 2.11909 A3 2.06004 -0.00014 0.00000 -0.00523 -0.00306 2.05697 A4 2.08823 0.00007 0.00000 0.03356 0.02459 2.11282 A5 2.11970 0.00025 0.00000 -0.00733 -0.00561 2.11410 A6 1.68052 -0.00060 0.00000 -0.01811 -0.01643 1.66409 A7 2.04139 0.00007 0.00000 -0.01143 -0.00583 2.03556 A8 1.52980 -0.00060 0.00000 -0.05851 -0.06019 1.46961 A9 1.74046 -0.00024 0.00000 0.02404 0.02439 1.76486 A10 2.01689 0.00035 0.00000 0.02183 0.00045 2.01734 A11 2.10867 0.00023 0.00000 -0.00208 0.00828 2.11695 A12 2.15453 -0.00059 0.00000 -0.01689 -0.00651 2.14802 A13 2.02340 0.00034 0.00000 0.01851 -0.00184 2.02157 A14 2.15400 -0.00059 0.00000 -0.00638 0.00233 2.15633 A15 2.10556 0.00025 0.00000 -0.01373 -0.00498 2.10057 A16 2.11493 0.00033 0.00000 -0.01964 -0.02759 2.08734 A17 2.04000 -0.00021 0.00000 0.00276 0.00838 2.04838 A18 1.56035 -0.00079 0.00000 0.06780 0.06556 1.62591 A19 2.12333 -0.00005 0.00000 0.01466 0.01692 2.14025 A20 1.61109 -0.00063 0.00000 0.00176 0.00316 1.61425 A21 1.63263 0.00066 0.00000 -0.04887 -0.04828 1.58435 A22 2.07614 0.00022 0.00000 0.00092 -0.00340 2.07274 A23 2.07047 -0.00017 0.00000 -0.00323 -0.00096 2.06951 A24 2.12491 0.00005 0.00000 0.00302 0.00510 2.13001 A25 2.02298 -0.00039 0.00000 0.03387 0.02806 2.05104 A26 1.68545 -0.00010 0.00000 -0.00885 -0.01265 1.67279 A27 1.80252 0.00004 0.00000 0.00553 0.00723 1.80976 A28 2.29539 0.00067 0.00000 0.02366 0.02159 2.31699 A29 2.15275 0.00001 0.00000 0.00035 0.00035 2.15310 A30 2.15690 -0.00007 0.00000 0.00001 0.00001 2.15691 A31 1.97351 0.00006 0.00000 -0.00033 -0.00034 1.97317 A32 2.15772 -0.00009 0.00000 -0.00042 -0.00043 2.15729 A33 2.15294 0.00004 0.00000 0.00074 0.00073 2.15366 A34 1.97249 0.00005 0.00000 -0.00039 -0.00040 1.97209 D1 0.41776 -0.00181 0.00000 -0.04662 -0.04915 0.36861 D2 -3.00886 -0.00016 0.00000 0.01254 0.01131 -2.99755 D3 -1.16830 -0.00078 0.00000 0.02741 0.02823 -1.14007 D4 -2.86021 -0.00136 0.00000 -0.03938 -0.04110 -2.90131 D5 -0.00365 0.00029 0.00000 0.01978 0.01937 0.01572 D6 1.83692 -0.00034 0.00000 0.03464 0.03629 1.87320 D7 0.04773 -0.00022 0.00000 -0.08953 -0.08904 -0.04131 D8 3.02880 0.00047 0.00000 -0.08435 -0.08349 2.94530 D9 -2.96223 -0.00068 0.00000 -0.09651 -0.09683 -3.05906 D10 0.01884 0.00001 0.00000 -0.09134 -0.09129 -0.07245 D11 -0.51510 0.00196 0.00000 0.30043 0.29980 -0.21530 D12 2.54487 0.00189 0.00000 0.33723 0.33779 2.88266 D13 2.89899 0.00035 0.00000 0.24364 0.24219 3.14118 D14 -0.32424 0.00028 0.00000 0.28044 0.28018 -0.04405 D15 1.15864 0.00093 0.00000 0.24696 0.24504 1.40368 D16 -2.06458 0.00085 0.00000 0.28376 0.28303 -1.78155 D17 0.79390 0.00023 0.00000 0.10231 0.10356 0.89746 D18 -3.12514 0.00094 0.00000 0.12665 0.12457 -3.00057 D19 -1.29306 0.00023 0.00000 0.07488 0.08304 -1.21002 D20 1.07109 0.00094 0.00000 0.09921 0.10405 1.17514 D21 2.94877 0.00027 0.00000 0.09552 0.09891 3.04769 D22 -0.97026 0.00098 0.00000 0.11986 0.11992 -0.85035 D23 0.17027 -0.00023 0.00000 -0.39801 -0.39714 -0.22688 D24 -2.99402 -0.00043 0.00000 -0.47882 -0.47855 2.81062 D25 -2.88731 -0.00020 0.00000 -0.43673 -0.43666 2.95922 D26 0.23159 -0.00040 0.00000 -0.51754 -0.51807 -0.28648 D27 -3.08108 0.00001 0.00000 -0.04536 -0.04515 -3.12623 D28 0.07042 0.00001 0.00000 -0.03637 -0.03616 0.03426 D29 -0.02776 -0.00002 0.00000 -0.00364 -0.00385 -0.03160 D30 3.12374 -0.00002 0.00000 0.00535 0.00513 3.12888 D31 0.27582 -0.00155 0.00000 0.27972 0.27804 0.55386 D32 -2.97058 -0.00067 0.00000 0.25725 0.25754 -2.71304 D33 -1.33575 -0.00034 0.00000 0.23691 0.23735 -1.09839 D34 -2.84376 -0.00135 0.00000 0.35803 0.35656 -2.48720 D35 0.19303 -0.00047 0.00000 0.33556 0.33605 0.52909 D36 1.82786 -0.00014 0.00000 0.31522 0.31587 2.14373 D37 -3.13918 0.00009 0.00000 0.01686 0.01727 -3.12191 D38 0.01040 0.00015 0.00000 0.01197 0.01238 0.02278 D39 -0.02131 -0.00012 0.00000 -0.06720 -0.06761 -0.08892 D40 3.12827 -0.00006 0.00000 -0.07209 -0.07250 3.05577 D41 -0.40034 0.00190 0.00000 -0.02785 -0.02526 -0.42559 D42 2.90699 0.00122 0.00000 -0.03259 -0.03039 2.87661 D43 2.85110 0.00099 0.00000 -0.00346 -0.00292 2.84818 D44 -0.12476 0.00030 0.00000 -0.00820 -0.00805 -0.13281 D45 1.18263 0.00061 0.00000 0.05158 0.05079 1.23342 D46 -1.79323 -0.00007 0.00000 0.04684 0.04567 -1.74756 D47 0.86647 0.00021 0.00000 0.10145 0.09458 0.96105 D48 -1.24849 -0.00008 0.00000 0.11832 0.11803 -1.13046 D49 2.90674 -0.00003 0.00000 0.10761 0.10437 3.01111 D50 0.24589 -0.00044 0.00000 -0.13088 -0.13147 0.11443 D51 -1.74811 -0.00074 0.00000 -0.14218 -0.14023 -1.88834 Item Value Threshold Converged? Maximum Force 0.007669 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.939313 0.001800 NO RMS Displacement 0.284201 0.001200 NO Predicted change in Energy=-7.515904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071228 1.361511 -1.548844 2 6 0 0.150727 0.020603 -1.534449 3 6 0 -0.641265 -0.873073 -0.666675 4 6 0 -1.467710 -0.196151 0.369395 5 6 0 -1.169683 1.236539 0.597888 6 6 0 -0.733215 2.004391 -0.435077 7 1 0 0.342448 1.997418 -2.331335 8 1 0 0.762830 -0.457518 -2.299297 9 1 0 -1.428043 1.652662 1.570678 10 1 0 -0.732665 3.089136 -0.386427 11 8 0 0.914800 0.818982 1.296163 12 16 0 1.765291 0.069060 0.425424 13 8 0 2.269165 -1.254834 0.477847 14 6 0 -2.503889 -0.779490 0.987980 15 1 0 -3.112783 -0.279351 1.727044 16 1 0 -2.814946 -1.797402 0.802038 17 6 0 -0.642366 -2.202357 -0.850948 18 1 0 -1.218041 -2.889116 -0.247633 19 1 0 -0.053188 -2.698177 -1.608875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359230 0.000000 3 C 2.469115 1.476123 0.000000 4 C 2.838330 2.508175 1.488180 0.000000 5 C 2.414680 2.787264 2.515713 1.481091 0.000000 6 C 1.446375 2.434212 2.888233 2.455410 1.359086 7 H 1.089861 2.139996 3.460997 3.922036 3.383168 8 H 2.137218 1.090074 2.193084 3.487913 3.872740 9 H 3.414254 3.846809 3.464694 2.205167 1.089141 10 H 2.184811 3.393262 3.973159 3.450314 2.142889 11 O 3.059519 3.038681 3.022768 2.750591 2.237635 12 S 2.990146 2.539738 2.805674 3.244345 3.163356 13 O 4.053416 3.188080 3.150599 3.885461 4.248179 14 C 4.115483 3.748304 2.493193 1.340372 2.448806 15 H 4.761819 4.623613 3.491532 2.134571 2.710822 16 H 4.799309 4.190408 2.781437 2.136874 3.457364 17 C 3.676195 2.457177 1.341996 2.489035 3.768713 18 H 4.590878 3.463507 2.138386 2.774008 4.211683 19 H 4.060172 2.727432 2.136488 3.489207 4.647403 6 7 8 9 10 6 C 0.000000 7 H 2.180114 0.000000 8 H 3.431394 2.490875 0.000000 9 H 2.151638 4.298744 4.922345 0.000000 10 H 1.085836 2.475961 4.298177 2.525325 0.000000 11 O 2.668022 3.856818 3.818361 2.501858 3.270910 12 S 3.275439 3.652776 2.950647 3.743899 4.002468 13 O 4.524408 4.709659 3.258418 4.828784 5.350517 14 C 3.593100 5.179837 4.645568 2.722562 4.471297 15 H 3.943676 5.795924 5.591380 2.568165 4.634482 16 H 4.507514 5.847035 4.920776 3.797005 5.443032 17 C 4.228230 4.560648 2.667724 4.619819 5.312610 18 H 4.921036 5.536709 3.747778 4.896743 5.999529 19 H 4.894322 4.767294 2.482563 5.561437 5.953911 11 12 13 14 15 11 O 0.000000 12 S 1.429652 0.000000 13 O 2.608574 1.417509 0.000000 14 C 3.786492 4.388895 4.823715 0.000000 15 H 4.196834 5.060751 5.610474 1.080326 0.000000 16 H 4.582644 4.960250 5.123247 1.080498 1.802449 17 C 4.020366 3.547573 3.337740 2.978502 4.055484 18 H 4.547781 4.254889 3.918903 2.762366 3.781569 19 H 4.663331 3.886237 3.439618 4.053512 5.132270 16 17 18 19 16 H 0.000000 17 C 2.759792 0.000000 18 H 2.200852 1.080291 0.000000 19 H 3.775076 1.080473 1.801755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210710 -1.321398 1.573019 2 6 0 0.069685 0.008039 1.534536 3 6 0 -0.656361 0.913322 0.622254 4 6 0 -1.480084 0.247276 -0.422994 5 6 0 -1.237944 -1.201999 -0.609002 6 6 0 -0.866398 -1.962372 0.454437 7 1 0 0.151312 -1.955126 2.382418 8 1 0 0.678836 0.478071 2.306720 9 1 0 -1.484925 -1.630312 -1.579453 10 1 0 -0.911570 -3.047012 0.430893 11 8 0 0.882692 -0.891142 -1.251872 12 16 0 1.738550 -0.157249 -0.372775 13 8 0 2.300869 1.142209 -0.440136 14 6 0 -2.470933 0.859124 -1.086666 15 1 0 -3.078608 0.367594 -1.832476 16 1 0 -2.742850 1.893644 -0.933999 17 6 0 -0.605164 2.245537 0.775655 18 1 0 -1.132110 2.941357 0.139109 19 1 0 -0.017929 2.734059 1.539805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3287578 1.0133912 0.8592400 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 345.4119287028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993218 0.024360 -0.054211 0.099930 Ang= 13.35 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) = 0.302481496487E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001505475 0.001068359 -0.000037980 2 6 -0.006748492 -0.000609935 -0.007374794 3 6 -0.000068649 -0.000004178 0.001121669 4 6 0.001046145 0.000403014 -0.000764677 5 6 -0.009872679 0.002112609 -0.003832449 6 6 0.002414494 -0.000673324 0.002141477 7 1 0.000490675 0.000270630 0.000415018 8 1 -0.000017328 -0.000617806 -0.000059159 9 1 -0.001901159 0.000273028 -0.000731905 10 1 0.000726138 0.000079375 0.000100020 11 8 0.007198348 -0.001618552 0.002431619 12 16 0.002283936 -0.000117457 0.005179283 13 8 0.001196380 0.000157553 -0.000610361 14 6 0.001256367 -0.000838431 0.001534165 15 1 -0.000001766 0.000022877 -0.000034814 16 1 0.000083631 0.000013057 0.000108899 17 6 0.000425878 0.000085651 0.000404207 18 1 -0.000015994 0.000020940 0.000003448 19 1 -0.000001401 -0.000027411 0.000006334 ------------------------------------------------------------------- Cartesian Forces: Max 0.009872679 RMS 0.002439395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007365457 RMS 0.001105045 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00130 0.00145 0.00333 0.00928 0.01068 Eigenvalues --- 0.01363 0.01507 0.01616 0.01730 0.01804 Eigenvalues --- 0.01923 0.01951 0.02245 0.02392 0.02812 Eigenvalues --- 0.03605 0.04225 0.04434 0.04453 0.05231 Eigenvalues --- 0.05987 0.07648 0.08548 0.08590 0.09958 Eigenvalues --- 0.10373 0.10717 0.10724 0.10855 0.12764 Eigenvalues --- 0.14422 0.15113 0.17355 0.25982 0.26099 Eigenvalues --- 0.26818 0.26846 0.26938 0.27718 0.27924 Eigenvalues --- 0.28016 0.33260 0.35673 0.37767 0.39873 Eigenvalues --- 0.45878 0.51992 0.58019 0.63914 0.75335 Eigenvalues --- 0.76279 Eigenvectors required to have negative eigenvalues: R13 R6 D34 D31 D41 1 -0.61741 -0.38131 0.27646 0.24813 -0.21017 D1 D42 D35 D4 D32 1 0.16706 -0.15759 0.15447 0.12707 0.12614 RFO step: Lambda0=1.137678129D-02 Lambda=-2.05173609D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.10198589 RMS(Int)= 0.00571318 Iteration 2 RMS(Cart)= 0.00754429 RMS(Int)= 0.00084648 Iteration 3 RMS(Cart)= 0.00002148 RMS(Int)= 0.00084633 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56857 0.00090 0.00000 0.01387 0.01448 2.58305 R2 2.73325 0.00057 0.00000 -0.01390 -0.01322 2.72003 R3 2.05954 0.00005 0.00000 0.00038 0.00038 2.05992 R4 2.78947 0.00067 0.00000 0.00326 0.00383 2.79329 R5 2.05994 0.00030 0.00000 0.00069 0.00069 2.06063 R6 4.79941 0.00591 0.00000 -0.11331 -0.11318 4.68623 R7 2.81225 -0.00003 0.00000 -0.00002 -0.00042 2.81183 R8 2.53600 -0.00014 0.00000 -0.00079 -0.00079 2.53522 R9 2.79886 -0.00016 0.00000 0.00473 0.00366 2.80251 R10 2.53294 0.00006 0.00000 -0.00199 -0.00199 2.53095 R11 2.56830 -0.00039 0.00000 0.01305 0.01306 2.58136 R12 2.05818 -0.00010 0.00000 -0.00134 -0.00134 2.05684 R13 4.22852 0.00737 0.00000 -0.24659 -0.24683 3.98169 R14 2.05193 0.00008 0.00000 -0.00141 -0.00141 2.05052 R15 2.70165 -0.00044 0.00000 0.01591 0.01572 2.71737 R16 2.67870 0.00026 0.00000 0.00488 0.00488 2.68358 R17 2.04152 -0.00001 0.00000 -0.00010 -0.00010 2.04143 R18 2.04185 -0.00006 0.00000 0.00007 0.00007 2.04191 R19 2.04145 0.00000 0.00000 -0.00016 -0.00016 2.04129 R20 2.04180 0.00001 0.00000 0.00020 0.00020 2.04200 A1 2.10026 -0.00026 0.00000 -0.00385 -0.00495 2.09531 A2 2.11909 0.00031 0.00000 -0.00457 -0.00405 2.11504 A3 2.05697 -0.00001 0.00000 0.00638 0.00684 2.06381 A4 2.11282 0.00017 0.00000 -0.00510 -0.00625 2.10657 A5 2.11410 0.00011 0.00000 -0.00484 -0.00477 2.10932 A6 1.66409 -0.00056 0.00000 0.02172 0.02173 1.68583 A7 2.03556 -0.00001 0.00000 0.00058 0.00059 2.03615 A8 1.46961 -0.00051 0.00000 0.00386 0.00401 1.47362 A9 1.76486 -0.00017 0.00000 0.01656 0.01637 1.78123 A10 2.01734 0.00001 0.00000 -0.01471 -0.01716 2.00018 A11 2.11695 0.00013 0.00000 0.01104 0.01224 2.12919 A12 2.14802 -0.00015 0.00000 0.00420 0.00537 2.15339 A13 2.02157 0.00043 0.00000 -0.01623 -0.02041 2.00116 A14 2.15633 -0.00046 0.00000 0.00911 0.01098 2.16731 A15 2.10057 0.00004 0.00000 0.00405 0.00582 2.10640 A16 2.08734 0.00054 0.00000 -0.02849 -0.03227 2.05507 A17 2.04838 -0.00026 0.00000 0.01282 0.01422 2.06261 A18 1.62591 -0.00083 0.00000 0.05730 0.05792 1.68383 A19 2.14025 -0.00015 0.00000 0.00923 0.01019 2.15044 A20 1.61425 -0.00076 0.00000 0.04214 0.04319 1.65744 A21 1.58435 0.00061 0.00000 -0.04829 -0.04865 1.53570 A22 2.07274 0.00043 0.00000 -0.01257 -0.01435 2.05839 A23 2.06951 -0.00031 0.00000 0.01003 0.01093 2.08044 A24 2.13001 -0.00002 0.00000 -0.00029 0.00041 2.13042 A25 2.05104 -0.00043 0.00000 0.03801 0.03744 2.08848 A26 1.67279 -0.00009 0.00000 -0.01870 -0.01931 1.65348 A27 1.80976 0.00014 0.00000 0.00352 0.00279 1.81255 A28 2.31699 0.00065 0.00000 -0.01593 -0.01568 2.30131 A29 2.15310 -0.00004 0.00000 0.00079 0.00079 2.15389 A30 2.15691 0.00003 0.00000 -0.00112 -0.00112 2.15579 A31 1.97317 0.00001 0.00000 0.00033 0.00033 1.97351 A32 2.15729 -0.00005 0.00000 -0.00023 -0.00023 2.15707 A33 2.15366 0.00005 0.00000 -0.00008 -0.00008 2.15358 A34 1.97209 0.00000 0.00000 0.00025 0.00025 1.97235 D1 0.36861 -0.00167 0.00000 0.05969 0.05936 0.42796 D2 -2.99755 -0.00020 0.00000 0.00968 0.00956 -2.98799 D3 -1.14007 -0.00074 0.00000 0.04249 0.04224 -1.09783 D4 -2.90131 -0.00134 0.00000 0.04119 0.04122 -2.86009 D5 0.01572 0.00013 0.00000 -0.00882 -0.00858 0.00714 D6 1.87320 -0.00042 0.00000 0.02399 0.02410 1.89731 D7 -0.04131 -0.00022 0.00000 -0.02095 -0.02056 -0.06187 D8 2.94530 0.00043 0.00000 -0.04097 -0.04042 2.90488 D9 -3.05906 -0.00056 0.00000 -0.00234 -0.00219 -3.06125 D10 -0.07245 0.00009 0.00000 -0.02236 -0.02206 -0.09450 D11 -0.21530 0.00151 0.00000 0.02551 0.02567 -0.18963 D12 2.88266 0.00147 0.00000 0.03865 0.03893 2.92158 D13 3.14118 0.00008 0.00000 0.07399 0.07407 -3.06793 D14 -0.04405 0.00005 0.00000 0.08713 0.08734 0.04328 D15 1.40368 0.00053 0.00000 0.05359 0.05379 1.45747 D16 -1.78155 0.00049 0.00000 0.06672 0.06705 -1.71450 D17 0.89746 0.00020 0.00000 0.02815 0.02740 0.92486 D18 -3.00057 0.00093 0.00000 0.00329 0.00258 -2.99799 D19 -1.21002 0.00002 0.00000 0.03445 0.03461 -1.17541 D20 1.17514 0.00075 0.00000 0.00959 0.00979 1.18493 D21 3.04769 0.00011 0.00000 0.03349 0.03347 3.08115 D22 -0.85035 0.00085 0.00000 0.00863 0.00864 -0.84170 D23 -0.22688 0.00025 0.00000 -0.13639 -0.13570 -0.36257 D24 2.81062 0.00042 0.00000 -0.17005 -0.16951 2.64110 D25 2.95922 0.00028 0.00000 -0.14996 -0.14934 2.80987 D26 -0.28648 0.00045 0.00000 -0.18362 -0.18316 -0.46964 D27 -3.12623 0.00003 0.00000 -0.01655 -0.01666 3.14030 D28 0.03426 0.00002 0.00000 -0.01288 -0.01299 0.02127 D29 -0.03160 -0.00001 0.00000 -0.00287 -0.00276 -0.03437 D30 3.12888 -0.00001 0.00000 0.00079 0.00090 3.12978 D31 0.55386 -0.00196 0.00000 0.17907 0.17845 0.73231 D32 -2.71304 -0.00090 0.00000 0.12409 0.12421 -2.58882 D33 -1.09839 -0.00066 0.00000 0.10041 0.10112 -0.99728 D34 -2.48720 -0.00209 0.00000 0.21120 0.21057 -2.27663 D35 0.52909 -0.00103 0.00000 0.15622 0.15633 0.68542 D36 2.14373 -0.00079 0.00000 0.13253 0.13324 2.27697 D37 -3.12191 -0.00007 0.00000 0.00692 0.00741 -3.11451 D38 0.02278 0.00001 0.00000 0.00554 0.00602 0.02881 D39 -0.08892 0.00013 0.00000 -0.02932 -0.02980 -0.11872 D40 3.05577 0.00020 0.00000 -0.03070 -0.03118 3.02459 D41 -0.42559 0.00204 0.00000 -0.09737 -0.09602 -0.52162 D42 2.87661 0.00138 0.00000 -0.07752 -0.07648 2.80013 D43 2.84818 0.00092 0.00000 -0.03943 -0.03892 2.80925 D44 -0.13281 0.00027 0.00000 -0.01959 -0.01938 -0.15219 D45 1.23342 0.00069 0.00000 -0.00973 -0.00974 1.22368 D46 -1.74756 0.00004 0.00000 0.01011 0.00981 -1.73775 D47 0.96105 0.00016 0.00000 0.02499 0.02487 0.98592 D48 -1.13046 -0.00025 0.00000 0.04521 0.04472 -1.08574 D49 3.01111 -0.00010 0.00000 0.03702 0.03667 3.04778 D50 0.11443 -0.00012 0.00000 -0.04175 -0.04304 0.07139 D51 -1.88834 -0.00058 0.00000 -0.01841 -0.01906 -1.90740 Item Value Threshold Converged? Maximum Force 0.007365 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.336410 0.001800 NO RMS Displacement 0.102732 0.001200 NO Predicted change in Energy= 4.803944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132616 1.358351 -1.535352 2 6 0 0.136137 0.018266 -1.516931 3 6 0 -0.619564 -0.890795 -0.629551 4 6 0 -1.471246 -0.204981 0.379561 5 6 0 -1.082305 1.196889 0.667396 6 6 0 -0.731679 1.989222 -0.388646 7 1 0 0.218810 1.993345 -2.348690 8 1 0 0.715888 -0.446874 -2.314796 9 1 0 -1.254332 1.582367 1.670638 10 1 0 -0.737489 3.072311 -0.323064 11 8 0 0.899632 0.779228 1.247925 12 16 0 1.773998 0.081998 0.343979 13 8 0 2.310699 -1.232517 0.369683 14 6 0 -2.599447 -0.719086 0.886160 15 1 0 -3.221391 -0.199756 1.600636 16 1 0 -2.980473 -1.695639 0.624017 17 6 0 -0.559605 -2.224586 -0.760850 18 1 0 -1.099544 -2.912411 -0.126650 19 1 0 0.050765 -2.722499 -1.500569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366892 0.000000 3 C 2.473106 1.478148 0.000000 4 C 2.811197 2.496037 1.487955 0.000000 5 C 2.404179 2.764966 2.500925 1.483025 0.000000 6 C 1.439378 2.431213 2.892249 2.439596 1.365999 7 H 1.090062 2.144666 3.460719 3.890022 3.379943 8 H 2.141573 1.090439 2.195575 3.478740 3.850835 9 H 3.403939 3.813189 3.436616 2.215524 1.088431 10 H 2.184758 3.393483 3.976688 3.431140 2.148747 11 O 3.024492 2.967561 2.936300 2.709943 2.107020 12 S 2.965829 2.479846 2.761019 3.258103 3.083188 13 O 4.038755 3.138867 3.114753 3.919061 4.183674 14 C 4.032954 3.715098 2.499359 1.339322 2.453678 15 H 4.669331 4.586911 3.495822 2.134024 2.719788 16 H 4.701066 4.151432 2.791612 2.135319 3.460006 17 C 3.690476 2.467003 1.341579 2.492074 3.744275 18 H 4.599869 3.471117 2.137807 2.779314 4.185350 19 H 4.085117 2.742144 2.136154 3.491319 4.620122 6 7 8 9 10 6 C 0.000000 7 H 2.178352 0.000000 8 H 3.426379 2.490564 0.000000 9 H 2.163181 4.300470 4.887052 0.000000 10 H 1.085088 2.486329 4.296972 2.542028 0.000000 11 O 2.608376 3.856584 3.772277 2.337366 3.225895 12 S 3.233058 3.649976 2.910049 3.630691 3.961627 13 O 4.495634 4.708687 3.219795 4.724987 5.320046 14 C 3.528260 5.075835 4.616456 2.778746 4.393609 15 H 3.866204 5.678190 5.558223 2.655219 4.536167 16 H 4.434046 5.716729 4.884580 3.849715 5.353623 17 C 4.233713 4.573632 2.683634 4.570303 5.317933 18 H 4.922395 5.544543 3.763329 4.843267 5.998879 19 H 4.903969 4.794448 2.506756 5.503790 5.965541 11 12 13 14 15 11 O 0.000000 12 S 1.437973 0.000000 13 O 2.609509 1.420090 0.000000 14 C 3.823529 4.479142 4.963858 0.000000 15 H 4.250371 5.158729 5.760717 1.080276 0.000000 16 H 4.644292 5.083642 5.317487 1.080534 1.802634 17 C 3.897108 3.462178 3.240517 3.023264 4.094101 18 H 4.417506 4.176747 3.833816 2.843618 3.852824 19 H 4.531765 3.773207 3.290165 4.090692 5.166112 16 17 18 19 16 H 0.000000 17 C 2.838705 0.000000 18 H 2.362611 1.080206 0.000000 19 H 3.841447 1.080580 1.801924 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258882 -1.284321 1.572624 2 6 0 0.101219 0.032151 1.497633 3 6 0 -0.593542 0.953057 0.573425 4 6 0 -1.494063 0.285769 -0.405247 5 6 0 -1.203409 -1.150362 -0.634184 6 6 0 -0.904119 -1.919986 0.453961 7 1 0 0.051113 -1.907342 2.411661 8 1 0 0.714511 0.489336 2.274751 9 1 0 -1.405232 -1.564795 -1.620183 10 1 0 -0.984558 -3.001904 0.433997 11 8 0 0.800368 -0.894717 -1.233397 12 16 0 1.723913 -0.222017 -0.360296 13 8 0 2.349543 1.050231 -0.441708 14 6 0 -2.586157 0.854581 -0.932093 15 1 0 -3.244955 0.349780 -1.623582 16 1 0 -2.898227 1.865155 -0.710944 17 6 0 -0.441616 2.283892 0.648458 18 1 0 -0.935383 2.980046 -0.013667 19 1 0 0.204257 2.769199 1.366077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3804417 1.0225154 0.8568283 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 346.7669096114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.007638 -0.009004 0.014675 Ang= 2.16 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) = 0.823803746800E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0002 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 0.002322525 -0.000146130 0.000242552 2 6 -0.007250913 -0.000187165 -0.007751874 3 6 0.000361597 -0.000693720 0.000240779 4 6 0.001230663 -0.001116205 -0.000619382 5 6 -0.011855400 0.003593906 -0.001622774 6 6 0.003606854 0.000134043 0.001079564 7 1 0.000516337 0.000196828 0.000528752 8 1 -0.000011186 -0.000515976 0.000507461 9 1 -0.003184350 0.000573757 -0.000551269 10 1 0.000853998 -0.000090572 -0.000039981 11 8 0.007667476 -0.001230909 0.002677021 12 16 0.002228888 -0.001112883 0.003945170 13 8 0.001216856 0.000556297 -0.000753490 14 6 0.002492057 -0.001256772 0.001592688 15 1 0.000001051 0.000112769 -0.000106803 16 1 0.000409591 -0.000113511 0.000130373 17 6 -0.000442164 0.001038087 0.000507029 18 1 -0.000231146 0.000243298 -0.000046184 19 1 0.000067266 0.000014858 0.000040366 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855400 RMS 0.002677734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008106429 RMS 0.001291515 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00139 0.00250 0.00380 0.00928 0.01076 Eigenvalues --- 0.01364 0.01517 0.01618 0.01734 0.01805 Eigenvalues --- 0.01929 0.01950 0.02241 0.02392 0.02808 Eigenvalues --- 0.03604 0.04226 0.04434 0.04452 0.05225 Eigenvalues --- 0.05988 0.07616 0.08548 0.08590 0.09898 Eigenvalues --- 0.10362 0.10710 0.10715 0.10853 0.12574 Eigenvalues --- 0.14061 0.15081 0.17353 0.25941 0.26093 Eigenvalues --- 0.26807 0.26846 0.26933 0.27707 0.27923 Eigenvalues --- 0.28016 0.33146 0.35563 0.37732 0.39712 Eigenvalues --- 0.45841 0.51992 0.57852 0.63915 0.75298 Eigenvalues --- 0.76302 Eigenvectors required to have negative eigenvalues: R13 R6 D12 D11 D26 1 -0.50971 -0.35488 -0.28591 -0.26855 0.20032 D25 D24 D16 D23 D1 1 0.18870 0.18267 -0.17424 0.17105 0.16083 RFO step: Lambda0=9.035456098D-03 Lambda=-7.88731815D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.17545243 RMS(Int)= 0.03619064 Iteration 2 RMS(Cart)= 0.06947320 RMS(Int)= 0.00353058 Iteration 3 RMS(Cart)= 0.00244432 RMS(Int)= 0.00326914 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00326914 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00326914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58305 -0.00006 0.00000 0.01034 0.01063 2.59368 R2 2.72003 0.00108 0.00000 -0.01817 -0.01740 2.70263 R3 2.05992 -0.00011 0.00000 0.00021 0.00021 2.06013 R4 2.79329 0.00046 0.00000 0.00621 0.00380 2.79709 R5 2.06063 -0.00016 0.00000 -0.00056 -0.00056 2.06007 R6 4.68623 0.00511 0.00000 -0.15565 -0.15602 4.53021 R7 2.81183 -0.00028 0.00000 0.00456 0.00388 2.81571 R8 2.53522 -0.00136 0.00000 -0.00171 -0.00171 2.53351 R9 2.80251 0.00099 0.00000 0.00301 0.00486 2.80737 R10 2.53095 -0.00135 0.00000 0.00080 0.00080 2.53175 R11 2.58136 0.00093 0.00000 0.01013 0.01057 2.59194 R12 2.05684 0.00020 0.00000 0.00151 0.00151 2.05835 R13 3.98169 0.00811 0.00000 -0.19423 -0.19373 3.78796 R14 2.05052 -0.00010 0.00000 -0.00013 -0.00013 2.05039 R15 2.71737 0.00059 0.00000 0.01703 0.01679 2.73416 R16 2.68358 -0.00007 0.00000 0.00769 0.00769 2.69127 R17 2.04143 -0.00002 0.00000 0.00050 0.00050 2.04192 R18 2.04191 -0.00007 0.00000 0.00107 0.00107 2.04298 R19 2.04129 -0.00007 0.00000 -0.00076 -0.00076 2.04053 R20 2.04200 0.00000 0.00000 -0.00093 -0.00093 2.04107 A1 2.09531 0.00044 0.00000 -0.00266 -0.00656 2.08875 A2 2.11504 -0.00005 0.00000 -0.00321 -0.00147 2.11357 A3 2.06381 -0.00031 0.00000 0.00337 0.00539 2.06920 A4 2.10657 0.00022 0.00000 -0.02157 -0.03000 2.07658 A5 2.10932 0.00019 0.00000 0.00185 0.00221 2.11153 A6 1.68583 -0.00083 0.00000 0.03173 0.03407 1.71989 A7 2.03615 0.00000 0.00000 -0.00096 0.00379 2.03993 A8 1.47362 -0.00047 0.00000 0.06921 0.06665 1.54027 A9 1.78123 -0.00023 0.00000 -0.02476 -0.02432 1.75691 A10 2.00018 0.00035 0.00000 0.02453 0.00681 2.00699 A11 2.12919 0.00090 0.00000 -0.01800 -0.00951 2.11968 A12 2.15339 -0.00125 0.00000 -0.00763 0.00090 2.15429 A13 2.00116 0.00092 0.00000 0.02292 0.00961 2.01077 A14 2.16731 -0.00168 0.00000 -0.01042 -0.00429 2.16302 A15 2.10640 0.00077 0.00000 -0.00697 -0.00074 2.10566 A16 2.05507 0.00013 0.00000 0.02213 0.01721 2.07228 A17 2.06261 -0.00008 0.00000 -0.01067 -0.00718 2.05543 A18 1.68383 -0.00140 0.00000 -0.02561 -0.02704 1.65679 A19 2.15044 0.00022 0.00000 -0.01533 -0.01398 2.13646 A20 1.65744 -0.00138 0.00000 0.02812 0.02892 1.68636 A21 1.53570 0.00134 0.00000 0.01490 0.01529 1.55099 A22 2.05839 0.00030 0.00000 0.00024 -0.00340 2.05499 A23 2.08044 -0.00029 0.00000 0.00468 0.00641 2.08685 A24 2.13042 0.00013 0.00000 -0.00773 -0.00590 2.12453 A25 2.08848 -0.00062 0.00000 0.00469 -0.00013 2.08835 A26 1.65348 0.00024 0.00000 0.00512 0.00208 1.65556 A27 1.81255 0.00011 0.00000 -0.01207 -0.01036 1.80219 A28 2.30131 0.00069 0.00000 -0.03388 -0.03665 2.26466 A29 2.15389 0.00005 0.00000 0.00041 0.00041 2.15430 A30 2.15579 -0.00028 0.00000 -0.00097 -0.00098 2.15481 A31 1.97351 0.00023 0.00000 0.00056 0.00055 1.97406 A32 2.15707 -0.00033 0.00000 0.00066 0.00066 2.15772 A33 2.15358 0.00014 0.00000 -0.00121 -0.00121 2.15237 A34 1.97235 0.00019 0.00000 0.00065 0.00064 1.97299 D1 0.42796 -0.00214 0.00000 0.09139 0.08812 0.51608 D2 -2.98799 -0.00034 0.00000 0.00202 0.00099 -2.98700 D3 -1.09783 -0.00112 0.00000 -0.00611 -0.00482 -1.10265 D4 -2.86009 -0.00152 0.00000 0.07151 0.06870 -2.79139 D5 0.00714 0.00027 0.00000 -0.01786 -0.01843 -0.01129 D6 1.89731 -0.00051 0.00000 -0.02599 -0.02424 1.87307 D7 -0.06187 -0.00005 0.00000 0.09071 0.09014 0.02827 D8 2.90488 0.00076 0.00000 0.07250 0.07238 2.97726 D9 -3.06125 -0.00066 0.00000 0.11053 0.10960 -2.95165 D10 -0.09450 0.00014 0.00000 0.09233 0.09185 -0.00265 D11 -0.18963 0.00159 0.00000 -0.30158 -0.30086 -0.49050 D12 2.92158 0.00147 0.00000 -0.34062 -0.33979 2.58180 D13 -3.06793 -0.00016 0.00000 -0.21642 -0.21731 2.99795 D14 0.04328 -0.00028 0.00000 -0.25546 -0.25623 -0.21294 D15 1.45747 0.00033 0.00000 -0.22281 -0.22360 1.23387 D16 -1.71450 0.00021 0.00000 -0.26186 -0.26252 -1.97702 D17 0.92486 0.00022 0.00000 -0.09970 -0.09706 0.82781 D18 -2.99799 0.00112 0.00000 -0.13893 -0.13963 -3.13762 D19 -1.17541 0.00000 0.00000 -0.08184 -0.07460 -1.25000 D20 1.18493 0.00090 0.00000 -0.12108 -0.11717 1.06775 D21 3.08115 0.00008 0.00000 -0.09411 -0.09060 2.99055 D22 -0.84170 0.00098 0.00000 -0.13335 -0.13318 -0.97489 D23 -0.36257 0.00073 0.00000 0.32958 0.32920 -0.03337 D24 2.64110 0.00087 0.00000 0.37482 0.37463 3.01573 D25 2.80987 0.00081 0.00000 0.36942 0.36919 -3.10412 D26 -0.46964 0.00096 0.00000 0.41466 0.41462 -0.05502 D27 3.14030 0.00023 0.00000 0.03843 0.03854 -3.10434 D28 0.02127 0.00012 0.00000 0.03273 0.03284 0.05411 D29 -0.03437 0.00013 0.00000 -0.00355 -0.00366 -0.03802 D30 3.12978 0.00002 0.00000 -0.00924 -0.00935 3.12043 D31 0.73231 -0.00312 0.00000 -0.16780 -0.16854 0.56378 D32 -2.58882 -0.00155 0.00000 -0.19224 -0.19214 -2.78096 D33 -0.99728 -0.00079 0.00000 -0.19036 -0.18997 -1.18725 D34 -2.27663 -0.00305 0.00000 -0.21090 -0.21200 -2.48863 D35 0.68542 -0.00148 0.00000 -0.23534 -0.23560 0.44982 D36 2.27697 -0.00072 0.00000 -0.23346 -0.23343 2.04354 D37 -3.11451 0.00003 0.00000 -0.00923 -0.00849 -3.12300 D38 0.02881 0.00023 0.00000 -0.00345 -0.00270 0.02610 D39 -0.11872 0.00018 0.00000 0.04078 0.04004 -0.07868 D40 3.02459 0.00038 0.00000 0.04657 0.04583 3.07042 D41 -0.52162 0.00284 0.00000 -0.05538 -0.05396 -0.57557 D42 2.80013 0.00206 0.00000 -0.03797 -0.03711 2.76303 D43 2.80925 0.00122 0.00000 -0.03041 -0.03017 2.77909 D44 -0.15219 0.00044 0.00000 -0.01299 -0.01332 -0.16550 D45 1.22368 0.00050 0.00000 -0.06523 -0.06550 1.15819 D46 -1.73775 -0.00028 0.00000 -0.04782 -0.04865 -1.78640 D47 0.98592 -0.00038 0.00000 -0.07887 -0.08438 0.90154 D48 -1.08574 -0.00003 0.00000 -0.10228 -0.10223 -1.18797 D49 3.04778 -0.00034 0.00000 -0.08851 -0.09068 2.95710 D50 0.07139 0.00004 0.00000 0.12247 0.12381 0.19520 D51 -1.90740 -0.00069 0.00000 0.15066 0.15273 -1.75467 Item Value Threshold Converged? Maximum Force 0.008106 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.721027 0.001800 NO RMS Displacement 0.238491 0.001200 NO Predicted change in Energy= 2.597382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031753 1.333993 -1.559140 2 6 0 0.286389 0.003588 -1.446844 3 6 0 -0.616706 -0.887878 -0.684890 4 6 0 -1.391953 -0.221317 0.398998 5 6 0 -1.109593 1.225819 0.580824 6 6 0 -0.773183 1.975092 -0.517671 7 1 0 0.397206 1.950807 -2.349087 8 1 0 0.968493 -0.471750 -2.151966 9 1 0 -1.366650 1.676587 1.538505 10 1 0 -0.892149 3.053487 -0.530963 11 8 0 0.758161 0.953342 1.255568 12 16 0 1.680029 0.133753 0.499379 13 8 0 2.078169 -1.217773 0.706972 14 6 0 -2.358865 -0.822431 1.105154 15 1 0 -2.927485 -0.326192 1.878450 16 1 0 -2.645517 -1.855283 0.964370 17 6 0 -0.771409 -2.177263 -1.017997 18 1 0 -1.444892 -2.849946 -0.508201 19 1 0 -0.222052 -2.653803 -1.816563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372516 0.000000 3 C 2.458291 1.480157 0.000000 4 C 2.846654 2.504904 1.490008 0.000000 5 C 2.398518 2.748463 2.512505 1.485595 0.000000 6 C 1.430170 2.423403 2.872115 2.459140 1.371595 7 H 1.090175 2.148950 3.443211 3.933342 3.373489 8 H 2.147706 1.090142 2.199621 3.484514 3.829924 9 H 3.390387 3.800496 3.475972 2.213855 1.089230 10 H 2.180388 3.395537 3.953976 3.440782 2.150285 11 O 2.948125 2.903038 3.007612 2.595482 2.004501 12 S 2.933986 2.397282 2.778708 3.094063 2.996870 13 O 4.012299 3.056325 3.050978 3.623468 4.018567 14 C 4.142955 3.767276 2.498731 1.339744 2.455795 15 H 4.791503 4.636304 3.496555 2.134862 2.719798 16 H 4.834392 4.226751 2.787831 2.135630 3.464010 17 C 3.628890 2.461495 1.340674 2.493726 3.775124 18 H 4.539469 3.467137 2.137012 2.781277 4.232051 19 H 4.000624 2.730738 2.134228 3.492043 4.646144 6 7 8 9 10 6 C 0.000000 7 H 2.173588 0.000000 8 H 3.419268 2.496800 0.000000 9 H 2.160825 4.277821 4.867013 0.000000 10 H 1.085019 2.486748 4.303131 2.530554 0.000000 11 O 2.556044 3.757494 3.699515 2.262291 3.213383 12 S 3.231590 3.614011 2.811147 3.569646 4.025240 13 O 4.452454 4.712221 3.156177 4.575538 5.347798 14 C 3.601955 5.217141 4.669381 2.723485 4.455432 15 H 3.959585 5.840407 5.607502 2.561813 4.622780 16 H 4.513741 5.892664 4.968579 3.799900 5.422762 17 C 4.182389 4.492040 2.687363 4.662850 5.254762 18 H 4.871578 5.461631 3.765927 4.968362 5.929297 19 H 4.839167 4.676483 2.508236 5.596326 5.888545 11 12 13 14 15 11 O 0.000000 12 S 1.446855 0.000000 13 O 2.599446 1.424160 0.000000 14 C 3.590521 4.194510 4.472373 0.000000 15 H 3.950844 4.831415 5.217648 1.080540 0.000000 16 H 4.422465 4.783600 4.773456 1.081099 1.803654 17 C 4.160453 3.694966 3.466444 2.977139 4.057651 18 H 4.735961 4.436531 4.068488 2.747559 3.776707 19 H 4.838419 4.092917 3.704245 4.056640 5.137145 16 17 18 19 16 H 0.000000 17 C 2.746949 0.000000 18 H 2.144602 1.079803 0.000000 19 H 3.774176 1.080089 1.801561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008623 -1.286530 1.609192 2 6 0 0.162603 0.071504 1.483358 3 6 0 -0.786774 0.825216 0.633965 4 6 0 -1.387530 0.044747 -0.484106 5 6 0 -0.910690 -1.357035 -0.605030 6 6 0 -0.565104 -2.036626 0.535144 7 1 0 0.452046 -1.828482 2.444743 8 1 0 0.723945 0.643487 2.222372 9 1 0 -1.035823 -1.854506 -1.565908 10 1 0 -0.546697 -3.120940 0.569649 11 8 0 0.952579 -0.858586 -1.150745 12 16 0 1.703475 0.086533 -0.353064 13 8 0 1.941039 1.474079 -0.568731 14 6 0 -2.367304 0.503369 -1.274437 15 1 0 -2.808635 -0.075961 -2.072667 16 1 0 -2.792653 1.493087 -1.183285 17 6 0 -1.128648 2.089781 0.919278 18 1 0 -1.842027 2.660730 0.343882 19 1 0 -0.705760 2.647558 1.741861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962152 1.0697886 0.9144201 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 348.2696725026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995215 0.001352 0.015969 -0.096388 Ang= 11.21 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) = 0.104937352326E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0003 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 0.000926953 0.004200492 0.002931669 2 6 -0.004244390 -0.004416578 -0.005969810 3 6 -0.000185434 0.001475528 0.001182935 4 6 0.000700803 -0.000838562 -0.001670783 5 6 -0.009086908 -0.002098106 0.003001648 6 6 0.006238540 0.003076662 -0.005013963 7 1 -0.000165813 0.000159263 0.000091538 8 1 -0.000566473 -0.000591699 -0.000010375 9 1 -0.004313908 0.000851289 -0.000300396 10 1 0.000677007 0.000067924 -0.000008917 11 8 0.002686841 0.001968808 0.004767369 12 16 0.002808176 -0.003405974 -0.000555193 13 8 0.001746307 0.000090665 -0.000815069 14 6 0.001455580 -0.000165539 0.001400172 15 1 -0.000048094 0.000015795 -0.000060970 16 1 0.000105219 -0.000080388 0.000121604 17 6 0.001284289 -0.000320197 0.000846715 18 1 0.000045133 -0.000028962 0.000029693 19 1 -0.000063828 0.000039581 0.000032133 ------------------------------------------------------------------- Cartesian Forces: Max 0.009086908 RMS 0.002519913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006293472 RMS 0.001367847 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00157 0.00342 0.00459 0.00929 0.01103 Eigenvalues --- 0.01361 0.01515 0.01618 0.01736 0.01807 Eigenvalues --- 0.01928 0.01955 0.02245 0.02393 0.02804 Eigenvalues --- 0.03587 0.04224 0.04434 0.04453 0.05212 Eigenvalues --- 0.05975 0.07614 0.08548 0.08590 0.09969 Eigenvalues --- 0.10356 0.10697 0.10721 0.10852 0.12646 Eigenvalues --- 0.14609 0.15114 0.17392 0.26009 0.26098 Eigenvalues --- 0.26822 0.26846 0.26940 0.27703 0.27924 Eigenvalues --- 0.28015 0.33221 0.35637 0.37756 0.40015 Eigenvalues --- 0.45886 0.51990 0.57933 0.63868 0.75364 Eigenvalues --- 0.76310 Eigenvectors required to have negative eigenvalues: R13 R6 D12 D11 D26 1 -0.52005 -0.43144 -0.26418 -0.25733 0.19999 D24 D25 D23 D16 D15 1 0.19278 0.18008 0.17287 -0.15746 -0.15061 RFO step: Lambda0=5.810563422D-03 Lambda=-4.96083244D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.11591551 RMS(Int)= 0.00439440 Iteration 2 RMS(Cart)= 0.00671409 RMS(Int)= 0.00079359 Iteration 3 RMS(Cart)= 0.00001865 RMS(Int)= 0.00079349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59368 0.00346 0.00000 0.01855 0.01861 2.61229 R2 2.70263 -0.00156 0.00000 -0.02498 -0.02482 2.67781 R3 2.06013 -0.00004 0.00000 0.00056 0.00056 2.06069 R4 2.79709 -0.00001 0.00000 -0.00021 -0.00079 2.79630 R5 2.06007 -0.00009 0.00000 0.00074 0.00074 2.06081 R6 4.53021 0.00236 0.00000 -0.21965 -0.21957 4.31064 R7 2.81571 0.00031 0.00000 -0.00246 -0.00286 2.81284 R8 2.53351 -0.00007 0.00000 0.00090 0.00090 2.53441 R9 2.80737 0.00064 0.00000 0.00261 0.00283 2.81019 R10 2.53175 -0.00022 0.00000 0.00166 0.00166 2.53341 R11 2.59194 0.00629 0.00000 0.02246 0.02255 2.61448 R12 2.05835 0.00111 0.00000 0.00466 0.00466 2.06301 R13 3.78796 0.00581 0.00000 -0.14513 -0.14502 3.64294 R14 2.05039 -0.00001 0.00000 -0.00075 -0.00075 2.04964 R15 2.73416 0.00501 0.00000 0.02939 0.02960 2.76376 R16 2.69127 0.00028 0.00000 0.00702 0.00702 2.69829 R17 2.04192 -0.00001 0.00000 0.00020 0.00020 2.04212 R18 2.04298 0.00003 0.00000 0.00091 0.00091 2.04389 R19 2.04053 0.00000 0.00000 -0.00047 -0.00047 2.04006 R20 2.04107 -0.00007 0.00000 -0.00052 -0.00052 2.04055 A1 2.08875 0.00060 0.00000 -0.00362 -0.00434 2.08441 A2 2.11357 -0.00010 0.00000 -0.00520 -0.00491 2.10866 A3 2.06920 -0.00036 0.00000 0.01065 0.01102 2.08022 A4 2.07658 0.00050 0.00000 -0.01590 -0.01806 2.05851 A5 2.11153 -0.00003 0.00000 -0.00567 -0.00600 2.10553 A6 1.71989 -0.00035 0.00000 0.01320 0.01398 1.73387 A7 2.03993 0.00006 0.00000 0.00021 0.00056 2.04049 A8 1.54027 -0.00072 0.00000 0.04225 0.04176 1.58203 A9 1.75691 -0.00041 0.00000 0.00577 0.00581 1.76273 A10 2.00699 0.00078 0.00000 -0.00282 -0.00699 1.99999 A11 2.11968 -0.00052 0.00000 -0.00514 -0.00308 2.11661 A12 2.15429 -0.00027 0.00000 0.00788 0.00998 2.16427 A13 2.01077 0.00064 0.00000 -0.00097 -0.00456 2.00621 A14 2.16302 -0.00013 0.00000 0.00679 0.00818 2.17120 A15 2.10566 -0.00050 0.00000 -0.00236 -0.00096 2.10470 A16 2.07228 -0.00002 0.00000 0.01337 0.01186 2.08415 A17 2.05543 -0.00001 0.00000 -0.00721 -0.00649 2.04894 A18 1.65679 -0.00105 0.00000 -0.04206 -0.04233 1.61446 A19 2.13646 0.00018 0.00000 -0.01771 -0.01855 2.11791 A20 1.68636 -0.00142 0.00000 0.00069 0.00107 1.68744 A21 1.55099 0.00174 0.00000 0.09414 0.09457 1.64556 A22 2.05499 -0.00013 0.00000 -0.00244 -0.00313 2.05186 A23 2.08685 0.00001 0.00000 0.01269 0.01296 2.09981 A24 2.12453 0.00032 0.00000 -0.00687 -0.00660 2.11792 A25 2.08835 -0.00112 0.00000 0.00961 0.00920 2.09755 A26 1.65556 0.00022 0.00000 0.00507 0.00530 1.66085 A27 1.80219 0.00012 0.00000 0.00381 0.00388 1.80606 A28 2.26466 0.00078 0.00000 -0.01835 -0.01907 2.24559 A29 2.15430 0.00000 0.00000 0.00091 0.00091 2.15521 A30 2.15481 0.00001 0.00000 0.00030 0.00030 2.15511 A31 1.97406 -0.00001 0.00000 -0.00123 -0.00123 1.97283 A32 2.15772 0.00002 0.00000 0.00194 0.00194 2.15966 A33 2.15237 -0.00001 0.00000 -0.00115 -0.00115 2.15122 A34 1.97299 -0.00001 0.00000 -0.00076 -0.00076 1.97223 D1 0.51608 -0.00225 0.00000 0.03352 0.03269 0.54877 D2 -2.98700 -0.00057 0.00000 -0.03396 -0.03413 -3.02114 D3 -1.10265 -0.00132 0.00000 -0.01995 -0.01971 -1.12236 D4 -2.79139 -0.00126 0.00000 0.04735 0.04663 -2.74477 D5 -0.01129 0.00043 0.00000 -0.02013 -0.02020 -0.03149 D6 1.87307 -0.00032 0.00000 -0.00612 -0.00577 1.86729 D7 0.02827 -0.00027 0.00000 0.03624 0.03612 0.06439 D8 2.97726 0.00094 0.00000 0.05458 0.05470 3.03196 D9 -2.95165 -0.00127 0.00000 0.02423 0.02389 -2.92775 D10 -0.00265 -0.00005 0.00000 0.04256 0.04247 0.03982 D11 -0.49050 0.00213 0.00000 -0.14073 -0.14062 -0.63111 D12 2.58180 0.00200 0.00000 -0.14167 -0.14156 2.44024 D13 2.99795 0.00054 0.00000 -0.07496 -0.07512 2.92282 D14 -0.21294 0.00041 0.00000 -0.07589 -0.07606 -0.28901 D15 1.23387 0.00136 0.00000 -0.10302 -0.10329 1.13059 D16 -1.97702 0.00123 0.00000 -0.10396 -0.10423 -2.08124 D17 0.82781 0.00055 0.00000 -0.00742 -0.00690 0.82091 D18 -3.13762 0.00152 0.00000 -0.02394 -0.02408 3.12148 D19 -1.25000 0.00018 0.00000 0.00150 0.00312 -1.24688 D20 1.06775 0.00115 0.00000 -0.01503 -0.01407 1.05368 D21 2.99055 0.00029 0.00000 -0.00734 -0.00675 2.98380 D22 -0.97489 0.00125 0.00000 -0.02387 -0.02394 -0.99882 D23 -0.03337 -0.00014 0.00000 0.16967 0.16926 0.13589 D24 3.01573 -0.00009 0.00000 0.21215 0.21201 -3.05544 D25 -3.10412 0.00000 0.00000 0.17122 0.17084 -2.93328 D26 -0.05502 0.00006 0.00000 0.21370 0.21359 0.15858 D27 -3.10434 0.00000 0.00000 0.00680 0.00694 -3.09741 D28 0.05411 0.00002 0.00000 0.00419 0.00433 0.05844 D29 -0.03802 -0.00010 0.00000 0.00529 0.00515 -0.03287 D30 3.12043 -0.00008 0.00000 0.00269 0.00255 3.12298 D31 0.56378 -0.00248 0.00000 -0.10660 -0.10677 0.45700 D32 -2.78096 -0.00166 0.00000 -0.16965 -0.16970 -2.95066 D33 -1.18725 -0.00024 0.00000 -0.08580 -0.08557 -1.27282 D34 -2.48863 -0.00255 0.00000 -0.14808 -0.14829 -2.63692 D35 0.44982 -0.00173 0.00000 -0.21114 -0.21122 0.23860 D36 2.04354 -0.00031 0.00000 -0.12729 -0.12709 1.91645 D37 -3.12300 0.00001 0.00000 -0.01417 -0.01423 -3.13722 D38 0.02610 0.00009 0.00000 -0.01184 -0.01190 0.01421 D39 -0.07868 0.00013 0.00000 0.03061 0.03067 -0.04802 D40 3.07042 0.00021 0.00000 0.03294 0.03299 3.10341 D41 -0.57557 0.00281 0.00000 -0.00268 -0.00215 -0.57773 D42 2.76303 0.00161 0.00000 -0.02373 -0.02323 2.73979 D43 2.77909 0.00198 0.00000 0.06193 0.06166 2.84075 D44 -0.16550 0.00077 0.00000 0.04089 0.04059 -0.12491 D45 1.15819 0.00078 0.00000 -0.04826 -0.04835 1.10984 D46 -1.78640 -0.00043 0.00000 -0.06931 -0.06942 -1.85582 D47 0.90154 -0.00035 0.00000 0.00128 0.00056 0.90210 D48 -1.18797 0.00009 0.00000 -0.00478 -0.00438 -1.19235 D49 2.95710 -0.00024 0.00000 0.00126 -0.00041 2.95668 D50 0.19520 -0.00005 0.00000 0.02024 0.02040 0.21560 D51 -1.75467 -0.00075 0.00000 0.01808 0.01832 -1.73635 Item Value Threshold Converged? Maximum Force 0.006293 0.000450 NO RMS Force 0.001368 0.000300 NO Maximum Displacement 0.367694 0.001800 NO RMS Displacement 0.118440 0.001200 NO Predicted change in Energy= 8.008557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037354 1.323432 -1.545762 2 6 0 0.359944 -0.011059 -1.384504 3 6 0 -0.620573 -0.883850 -0.701534 4 6 0 -1.363193 -0.229707 0.410323 5 6 0 -1.136893 1.234347 0.539830 6 6 0 -0.770718 1.966545 -0.575493 7 1 0 0.507410 1.921321 -2.327240 8 1 0 1.069314 -0.496375 -2.055718 9 1 0 -1.510042 1.722427 1.442237 10 1 0 -0.948861 3.034916 -0.632552 11 8 0 0.642584 0.983056 1.237378 12 16 0 1.598494 0.135506 0.525442 13 8 0 1.960422 -1.219720 0.792258 14 6 0 -2.225192 -0.861065 1.220024 15 1 0 -2.759649 -0.370310 2.020842 16 1 0 -2.450941 -1.916147 1.144840 17 6 0 -0.858196 -2.132374 -1.129799 18 1 0 -1.591897 -2.788782 -0.686795 19 1 0 -0.323126 -2.589327 -1.948879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382366 0.000000 3 C 2.453097 1.479739 0.000000 4 C 2.863572 2.497681 1.488493 0.000000 5 C 2.395096 2.737630 2.508850 1.487090 0.000000 6 C 1.417038 2.417398 2.857129 2.479190 1.383526 7 H 1.090472 2.155131 3.432819 3.952255 3.375759 8 H 2.153299 1.090535 2.199925 3.474127 3.820944 9 H 3.388476 3.806874 3.489927 2.212971 1.091697 10 H 2.176177 3.399465 3.933097 3.452104 2.156822 11 O 2.868454 2.818229 2.973261 2.485549 1.927760 12 S 2.852755 2.281092 2.732913 2.986339 2.947880 13 O 3.953751 2.959845 3.000959 3.488899 3.959737 14 C 4.188165 3.766830 2.503539 1.340624 2.457196 15 H 4.838663 4.632203 3.500100 2.136266 2.720599 16 H 4.891404 4.234149 2.797317 2.137005 3.466753 17 C 3.594111 2.459414 1.341152 2.499428 3.768307 18 H 4.505840 3.465866 2.138330 2.793714 4.230508 19 H 3.949954 2.726274 2.133775 3.495050 4.634260 6 7 8 9 10 6 C 0.000000 7 H 2.168933 0.000000 8 H 3.412149 2.496941 0.000000 9 H 2.162736 4.280026 4.879739 0.000000 10 H 1.084622 2.496555 4.309112 2.518392 0.000000 11 O 2.500234 3.688510 3.635284 2.285265 3.199916 12 S 3.190286 3.537992 2.709555 3.608577 4.029459 13 O 4.413859 4.659253 3.070548 4.595957 5.347516 14 C 3.651679 5.271800 4.660178 2.689843 4.498858 15 H 4.019664 5.901785 5.594211 2.505166 4.681348 16 H 4.567056 5.960985 4.965029 3.770008 5.470684 17 C 4.137155 4.441980 2.692418 4.679719 5.191951 18 H 4.826993 5.411397 3.769764 4.989037 5.859342 19 H 4.779383 4.602053 2.516098 5.612456 5.810023 11 12 13 14 15 11 O 0.000000 12 S 1.462518 0.000000 13 O 2.605197 1.427872 0.000000 14 C 3.409578 4.012004 4.222675 0.000000 15 H 3.744410 4.635244 4.950756 1.080645 0.000000 16 H 4.240736 4.581579 4.479894 1.081579 1.803411 17 C 4.190676 3.730741 3.531550 3.001096 4.080065 18 H 4.787704 4.494394 4.155542 2.784442 3.813653 19 H 4.883313 4.152060 3.821550 4.080036 5.159396 16 17 18 19 16 H 0.000000 17 C 2.785242 0.000000 18 H 2.203256 1.079556 0.000000 19 H 3.814690 1.079814 1.800671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238272 -1.286004 1.577376 2 6 0 0.242282 0.089455 1.439418 3 6 0 -0.862186 0.713140 0.677319 4 6 0 -1.335530 -0.080965 -0.489281 5 6 0 -0.754395 -1.445600 -0.596474 6 6 0 -0.312232 -2.087511 0.546585 7 1 0 0.775022 -1.766944 2.395744 8 1 0 0.758859 0.719218 2.164547 9 1 0 -0.926764 -1.993477 -1.524872 10 1 0 -0.232242 -3.168238 0.591699 11 8 0 0.961862 -0.763051 -1.148603 12 16 0 1.626654 0.276751 -0.363861 13 8 0 1.672077 1.683569 -0.603905 14 6 0 -2.257283 0.338950 -1.367527 15 1 0 -2.593093 -0.251937 -2.207691 16 1 0 -2.735273 1.307667 -1.313425 17 6 0 -1.426064 1.860762 1.081910 18 1 0 -2.258688 2.329512 0.579466 19 1 0 -1.082977 2.418675 1.940410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2802156 1.1092683 0.9587667 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 350.2072487099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998254 -0.010064 -0.004433 -0.058039 Ang= -6.77 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) = 0.108347909991E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0003 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 -0.002695541 0.009808402 0.002893023 2 6 0.003086707 -0.006214190 -0.002064757 3 6 -0.002754179 -0.002093380 -0.000025636 4 6 -0.003873984 -0.001906205 -0.001000824 5 6 -0.001283699 -0.004313386 0.007973810 6 6 0.006924535 0.003057027 -0.009467397 7 1 -0.000645898 -0.000008062 -0.000244916 8 1 -0.001067880 -0.000883671 -0.001327429 9 1 -0.001623410 0.000144798 -0.000329322 10 1 0.000646136 0.000094457 0.000077100 11 8 -0.005490506 0.006212592 0.005270868 12 16 0.004308900 -0.003158129 -0.003187211 13 8 0.001711780 -0.001363586 -0.000312046 14 6 0.001614167 -0.000355185 -0.000546592 15 1 -0.000089579 0.000091420 -0.000100760 16 1 0.000423228 -0.000043061 0.000043952 17 6 0.000723313 0.000679358 0.002209228 18 1 0.000111566 0.000169274 0.000174694 19 1 -0.000025656 0.000081527 -0.000035786 ------------------------------------------------------------------- Cartesian Forces: Max 0.009808402 RMS 0.003198884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009333974 RMS 0.001710945 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01188 0.00341 0.00896 0.01016 0.01089 Eigenvalues --- 0.01357 0.01582 0.01619 0.01791 0.01843 Eigenvalues --- 0.01933 0.01963 0.02291 0.02395 0.02804 Eigenvalues --- 0.03590 0.04220 0.04435 0.04453 0.05227 Eigenvalues --- 0.05946 0.07569 0.08548 0.08590 0.09943 Eigenvalues --- 0.10363 0.10709 0.10720 0.10853 0.12669 Eigenvalues --- 0.14652 0.15134 0.17405 0.26016 0.26090 Eigenvalues --- 0.26822 0.26846 0.26940 0.27704 0.27924 Eigenvalues --- 0.28015 0.33228 0.35611 0.37730 0.39996 Eigenvalues --- 0.45864 0.51984 0.57899 0.63780 0.75364 Eigenvalues --- 0.76311 Eigenvectors required to have negative eigenvalues: R13 R6 D11 D12 D24 1 -0.60274 -0.42330 -0.23085 -0.22417 0.18928 D26 D15 D16 D35 D23 1 0.18197 -0.16228 -0.15560 -0.14639 0.14141 RFO step: Lambda0=4.561845312D-07 Lambda=-2.04708783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03637083 RMS(Int)= 0.00074129 Iteration 2 RMS(Cart)= 0.00097131 RMS(Int)= 0.00019592 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00019592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61229 0.00780 0.00000 0.01481 0.01489 2.62719 R2 2.67781 -0.00428 0.00000 -0.01939 -0.01928 2.65853 R3 2.06069 -0.00011 0.00000 -0.00038 -0.00038 2.06031 R4 2.79630 0.00324 0.00000 0.00341 0.00346 2.79976 R5 2.06081 0.00052 0.00000 -0.00018 -0.00018 2.06063 R6 4.31064 0.00146 0.00000 0.00562 0.00551 4.31615 R7 2.81284 0.00005 0.00000 -0.00200 -0.00194 2.81091 R8 2.53441 -0.00176 0.00000 -0.00138 -0.00138 2.53303 R9 2.81019 0.00253 0.00000 0.00211 0.00211 2.81231 R10 2.53341 -0.00147 0.00000 -0.00127 -0.00127 2.53214 R11 2.61448 0.00933 0.00000 0.01927 0.01929 2.63378 R12 2.06301 0.00035 0.00000 0.00004 0.00004 2.06305 R13 3.64294 -0.00020 0.00000 -0.05695 -0.05695 3.58599 R14 2.04964 -0.00002 0.00000 0.00007 0.00007 2.04970 R15 2.76376 0.00851 0.00000 0.02242 0.02227 2.78603 R16 2.69829 0.00167 0.00000 0.00219 0.00219 2.70048 R17 2.04212 0.00001 0.00000 0.00030 0.00030 2.04242 R18 2.04389 -0.00005 0.00000 0.00052 0.00052 2.04440 R19 2.04006 -0.00011 0.00000 0.00001 0.00001 2.04007 R20 2.04055 -0.00002 0.00000 0.00020 0.00020 2.04075 A1 2.08441 0.00005 0.00000 0.00310 0.00274 2.08715 A2 2.10866 0.00018 0.00000 -0.00577 -0.00577 2.10289 A3 2.08022 -0.00013 0.00000 0.00626 0.00628 2.08650 A4 2.05851 -0.00009 0.00000 0.01058 0.01018 2.06870 A5 2.10553 0.00004 0.00000 -0.00272 -0.00201 2.10352 A6 1.73387 -0.00078 0.00000 -0.05264 -0.05253 1.68134 A7 2.04049 0.00010 0.00000 -0.00937 -0.00968 2.03082 A8 1.58203 0.00020 0.00000 -0.00066 -0.00049 1.58154 A9 1.76273 0.00048 0.00000 0.05762 0.05765 1.82037 A10 1.99999 0.00067 0.00000 0.00785 0.00779 2.00778 A11 2.11661 0.00113 0.00000 0.00202 0.00190 2.11851 A12 2.16427 -0.00179 0.00000 -0.00819 -0.00832 2.15595 A13 2.00621 0.00033 0.00000 0.00271 0.00222 2.00844 A14 2.17120 -0.00154 0.00000 -0.00531 -0.00576 2.16543 A15 2.10470 0.00123 0.00000 0.00505 0.00460 2.10929 A16 2.08415 -0.00043 0.00000 0.00921 0.00895 2.09309 A17 2.04894 0.00015 0.00000 -0.00425 -0.00442 2.04452 A18 1.61446 0.00137 0.00000 0.00997 0.01016 1.62462 A19 2.11791 0.00026 0.00000 -0.00982 -0.00955 2.10836 A20 1.68744 -0.00118 0.00000 -0.02638 -0.02638 1.66106 A21 1.64556 -0.00005 0.00000 0.03528 0.03520 1.68075 A22 2.05186 0.00040 0.00000 0.00957 0.00920 2.06106 A23 2.09981 -0.00031 0.00000 0.00364 0.00372 2.10353 A24 2.11792 0.00005 0.00000 -0.00973 -0.00967 2.10825 A25 2.09755 -0.00145 0.00000 -0.01478 -0.01510 2.08245 A26 1.66085 0.00030 0.00000 0.02262 0.02195 1.68281 A27 1.80606 0.00009 0.00000 -0.00521 -0.00523 1.80084 A28 2.24559 0.00028 0.00000 0.01288 0.01301 2.25860 A29 2.15521 0.00008 0.00000 0.00040 0.00040 2.15561 A30 2.15511 -0.00028 0.00000 -0.00170 -0.00170 2.15341 A31 1.97283 0.00020 0.00000 0.00132 0.00132 1.97415 A32 2.15966 -0.00024 0.00000 -0.00079 -0.00079 2.15887 A33 2.15122 0.00006 0.00000 0.00032 0.00032 2.15154 A34 1.97223 0.00018 0.00000 0.00050 0.00050 1.97273 D1 0.54877 -0.00089 0.00000 -0.02858 -0.02865 0.52012 D2 -3.02114 -0.00074 0.00000 -0.03468 -0.03481 -3.05595 D3 -1.12236 -0.00067 0.00000 -0.00120 -0.00103 -1.12338 D4 -2.74477 -0.00018 0.00000 -0.00067 -0.00079 -2.74556 D5 -0.03149 -0.00004 0.00000 -0.00677 -0.00695 -0.03844 D6 1.86729 0.00003 0.00000 0.02670 0.02683 1.89413 D7 0.06439 -0.00041 0.00000 -0.01944 -0.01947 0.04492 D8 3.03196 0.00049 0.00000 0.00163 0.00177 3.03373 D9 -2.92775 -0.00113 0.00000 -0.04584 -0.04601 -2.97376 D10 0.03982 -0.00023 0.00000 -0.02477 -0.02477 0.01505 D11 -0.63111 0.00106 0.00000 0.04358 0.04361 -0.58750 D12 2.44024 0.00111 0.00000 0.06864 0.06879 2.50903 D13 2.92282 0.00093 0.00000 0.04804 0.04789 2.97071 D14 -0.28901 0.00099 0.00000 0.07311 0.07306 -0.21594 D15 1.13059 0.00027 0.00000 -0.01546 -0.01550 1.11509 D16 -2.08124 0.00032 0.00000 0.00961 0.00968 -2.07156 D17 0.82091 0.00064 0.00000 0.04115 0.04143 0.86234 D18 3.12148 0.00109 0.00000 0.06244 0.06280 -3.09891 D19 -1.24688 0.00077 0.00000 0.03588 0.03580 -1.21109 D20 1.05368 0.00123 0.00000 0.05716 0.05717 1.11085 D21 2.98380 0.00057 0.00000 0.03905 0.03847 3.02227 D22 -0.99882 0.00102 0.00000 0.06034 0.05984 -0.93898 D23 0.13589 -0.00065 0.00000 -0.01385 -0.01380 0.12209 D24 -3.05544 -0.00011 0.00000 0.04307 0.04292 -3.01252 D25 -2.93328 -0.00084 0.00000 -0.04019 -0.04007 -2.97335 D26 0.15858 -0.00031 0.00000 0.01673 0.01665 0.17522 D27 -3.09741 -0.00020 0.00000 -0.01433 -0.01426 -3.11167 D28 0.05844 -0.00015 0.00000 -0.01691 -0.01684 0.04160 D29 -0.03287 -0.00002 0.00000 0.01388 0.01381 -0.01906 D30 3.12298 0.00003 0.00000 0.01130 0.01123 3.13421 D31 0.45700 -0.00061 0.00000 -0.03371 -0.03365 0.42335 D32 -2.95066 -0.00066 0.00000 -0.05493 -0.05485 -3.00551 D33 -1.27282 0.00002 0.00000 -0.01022 -0.01021 -1.28302 D34 -2.63692 -0.00104 0.00000 -0.08795 -0.08806 -2.72498 D35 0.23860 -0.00109 0.00000 -0.10917 -0.10926 0.12934 D36 1.91645 -0.00041 0.00000 -0.06446 -0.06462 1.85183 D37 -3.13722 -0.00014 0.00000 -0.01599 -0.01594 3.13003 D38 0.01421 0.00003 0.00000 -0.01946 -0.01941 -0.00520 D39 -0.04802 0.00039 0.00000 0.04388 0.04382 -0.00420 D40 3.10341 0.00057 0.00000 0.04041 0.04035 -3.13942 D41 -0.57773 0.00100 0.00000 0.05071 0.05074 -0.52698 D42 2.73979 0.00013 0.00000 0.02796 0.02803 2.76783 D43 2.84075 0.00108 0.00000 0.07176 0.07178 2.91253 D44 -0.12491 0.00021 0.00000 0.04902 0.04907 -0.07584 D45 1.10984 0.00183 0.00000 0.04865 0.04864 1.15848 D46 -1.85582 0.00096 0.00000 0.02591 0.02593 -1.82989 D47 0.90210 -0.00046 0.00000 0.03452 0.03437 0.93647 D48 -1.19235 -0.00011 0.00000 0.02669 0.02689 -1.16546 D49 2.95668 -0.00017 0.00000 0.03444 0.03488 2.99156 D50 0.21560 0.00007 0.00000 -0.03973 -0.03964 0.17596 D51 -1.73635 -0.00044 0.00000 -0.05841 -0.05846 -1.79481 Item Value Threshold Converged? Maximum Force 0.009334 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.153037 0.001800 NO RMS Displacement 0.036355 0.001200 NO Predicted change in Energy=-1.135296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066599 1.336242 -1.535101 2 6 0 0.347632 -0.018955 -1.403772 3 6 0 -0.640433 -0.883151 -0.716791 4 6 0 -1.387534 -0.228204 0.390207 5 6 0 -1.149046 1.233747 0.533684 6 6 0 -0.721642 1.979481 -0.563449 7 1 0 0.544269 1.926959 -2.317132 8 1 0 1.021361 -0.515143 -2.103019 9 1 0 -1.574945 1.724091 1.411196 10 1 0 -0.867878 3.053752 -0.595633 11 8 0 0.587273 0.983406 1.257219 12 16 0 1.564630 0.161406 0.520567 13 8 0 1.988273 -1.181275 0.765232 14 6 0 -2.215882 -0.874244 1.222036 15 1 0 -2.746422 -0.390954 2.030179 16 1 0 -2.417373 -1.935132 1.156294 17 6 0 -0.864636 -2.142339 -1.117928 18 1 0 -1.593759 -2.795198 -0.662295 19 1 0 -0.324248 -2.611654 -1.926597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390246 0.000000 3 C 2.468852 1.481570 0.000000 4 C 2.875553 2.504585 1.487468 0.000000 5 C 2.401702 2.750099 2.510703 1.488208 0.000000 6 C 1.406836 2.417278 2.867885 2.495345 1.393734 7 H 1.090269 2.158581 3.444027 3.963114 3.387479 8 H 2.159103 1.090440 2.195135 3.478690 3.836859 9 H 3.394961 3.828649 3.492756 2.211107 1.091720 10 H 2.169260 3.401777 3.945328 3.466001 2.160285 11 O 2.862280 2.853599 2.981277 2.473777 1.897625 12 S 2.801804 2.284009 2.735773 2.980614 2.917897 13 O 3.914366 2.957579 3.032386 3.527756 3.965945 14 C 4.206872 3.768022 2.498234 1.339951 2.460812 15 H 4.858756 4.637194 3.496182 2.136018 2.725942 16 H 4.910765 4.227401 2.787943 2.135664 3.469595 17 C 3.625156 2.461719 1.340423 2.492349 3.769173 18 H 4.537332 3.467898 2.137224 2.782040 4.226172 19 H 3.986466 2.728892 2.133384 3.489841 4.639006 6 7 8 9 10 6 C 0.000000 7 H 2.163490 0.000000 8 H 3.410496 2.497464 0.000000 9 H 2.166235 4.293326 4.909652 0.000000 10 H 1.084657 2.495472 4.310273 2.509045 0.000000 11 O 2.453621 3.697043 3.704765 2.290745 3.136377 12 S 3.115690 3.494403 2.763343 3.618305 3.940642 13 O 4.370288 4.609473 3.099277 4.642730 5.286304 14 C 3.682996 5.290641 4.654534 2.682895 4.533232 15 H 4.055318 5.924565 5.594188 2.495779 4.721209 16 H 4.599697 5.979277 4.946148 3.763585 5.509914 17 C 4.161405 4.470155 2.678648 4.674428 5.222276 18 H 4.854680 5.441362 3.756753 4.972292 5.894198 19 H 4.805685 4.637439 2.497428 5.612823 5.844983 11 12 13 14 15 11 O 0.000000 12 S 1.474301 0.000000 13 O 2.625014 1.429031 0.000000 14 C 3.363002 3.982072 4.240031 0.000000 15 H 3.687798 4.600999 4.964075 1.080804 0.000000 16 H 4.189982 4.544883 4.486752 1.081852 1.804560 17 C 4.185647 3.727363 3.550919 2.984855 4.064363 18 H 4.766475 4.485097 4.180136 2.761848 3.789253 19 H 4.887945 4.152870 3.826183 4.063344 5.143395 16 17 18 19 16 H 0.000000 17 C 2.761523 0.000000 18 H 2.173779 1.079559 0.000000 19 H 3.787224 1.079917 1.801057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414142 -1.210254 1.593656 2 6 0 0.245830 0.162036 1.447789 3 6 0 -0.925948 0.654211 0.686377 4 6 0 -1.349837 -0.212005 -0.446119 5 6 0 -0.639806 -1.516347 -0.542619 6 6 0 -0.060642 -2.078446 0.593651 7 1 0 1.009479 -1.610335 2.414751 8 1 0 0.677120 0.853055 2.172732 9 1 0 -0.828289 -2.121431 -1.431551 10 1 0 0.149387 -3.141482 0.641840 11 8 0 0.961009 -0.714843 -1.171873 12 16 0 1.570339 0.383381 -0.399744 13 8 0 1.547576 1.790082 -0.650352 14 6 0 -2.291010 0.125709 -1.338089 15 1 0 -2.584754 -0.506678 -2.163885 16 1 0 -2.830731 1.062831 -1.307979 17 6 0 -1.572186 1.772319 1.045465 18 1 0 -2.444945 2.149972 0.534467 19 1 0 -1.264630 2.394713 1.872662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2786104 1.1143643 0.9636447 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 350.2800846081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998975 0.012825 -0.009620 -0.042320 Ang= 5.19 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) = 0.970300066081E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0003 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 -0.001939675 0.003405456 -0.000133291 2 6 0.001290671 -0.001660628 0.002554206 3 6 -0.001010255 0.000244841 -0.000876666 4 6 -0.000916713 -0.000439421 -0.000420617 5 6 0.003421701 -0.002803582 0.004973761 6 6 0.000708432 0.002185019 -0.005472211 7 1 -0.000040821 0.000044911 -0.000091371 8 1 -0.000079870 -0.000082105 -0.000044230 9 1 -0.000376842 0.000161811 0.000117366 10 1 0.000254502 0.000145958 0.000083479 11 8 -0.005578915 0.002471930 0.001361663 12 16 0.003779094 -0.002803745 -0.002330966 13 8 0.000179483 -0.000377726 -0.000158851 14 6 -0.000184775 -0.000076349 -0.000312981 15 1 -0.000058237 0.000012401 -0.000032485 16 1 0.000049136 -0.000002253 0.000015743 17 6 0.000495879 -0.000432876 0.000779328 18 1 0.000034699 0.000016223 -0.000000171 19 1 -0.000027494 -0.000009867 -0.000011708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578915 RMS 0.001763505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004726113 RMS 0.000829189 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01407 0.00238 0.00782 0.00946 0.01326 Eigenvalues --- 0.01455 0.01599 0.01678 0.01772 0.01848 Eigenvalues --- 0.01933 0.02071 0.02360 0.02397 0.02819 Eigenvalues --- 0.03599 0.04327 0.04452 0.04545 0.05270 Eigenvalues --- 0.05953 0.07552 0.08548 0.08590 0.09977 Eigenvalues --- 0.10365 0.10718 0.10727 0.10855 0.12732 Eigenvalues --- 0.14694 0.15145 0.17416 0.26016 0.26096 Eigenvalues --- 0.26822 0.26846 0.26940 0.27711 0.27924 Eigenvalues --- 0.28016 0.33266 0.35664 0.37647 0.39940 Eigenvalues --- 0.45874 0.51975 0.57983 0.63658 0.75366 Eigenvalues --- 0.76315 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D24 D11 1 -0.64133 -0.41203 -0.22181 0.20558 -0.18984 D26 D12 D15 D36 D32 1 0.16608 -0.15163 -0.15024 -0.14204 -0.13129 RFO step: Lambda0=4.388682868D-04 Lambda=-7.51658947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06941588 RMS(Int)= 0.00134362 Iteration 2 RMS(Cart)= 0.00200131 RMS(Int)= 0.00030923 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00030923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62719 0.00319 0.00000 -0.00418 -0.00399 2.62320 R2 2.65853 -0.00171 0.00000 0.00523 0.00548 2.66402 R3 2.06031 0.00007 0.00000 0.00028 0.00028 2.06059 R4 2.79976 0.00038 0.00000 -0.00244 -0.00277 2.79699 R5 2.06063 0.00002 0.00000 0.00008 0.00008 2.06072 R6 4.31615 -0.00030 0.00000 0.04684 0.04688 4.36303 R7 2.81091 -0.00025 0.00000 -0.00223 -0.00261 2.80829 R8 2.53303 0.00009 0.00000 0.00119 0.00119 2.53422 R9 2.81231 0.00057 0.00000 -0.00316 -0.00316 2.80914 R10 2.53214 -0.00005 0.00000 0.00022 0.00022 2.53236 R11 2.63378 0.00473 0.00000 0.00031 0.00036 2.63413 R12 2.06305 0.00031 0.00000 0.00036 0.00036 2.06341 R13 3.58599 -0.00210 0.00000 0.04909 0.04915 3.63514 R14 2.04970 0.00011 0.00000 -0.00037 -0.00037 2.04934 R15 2.78603 0.00464 0.00000 -0.00075 -0.00064 2.78539 R16 2.70048 0.00038 0.00000 -0.00370 -0.00370 2.69677 R17 2.04242 0.00001 0.00000 -0.00033 -0.00033 2.04209 R18 2.04440 -0.00001 0.00000 -0.00051 -0.00051 2.04389 R19 2.04007 -0.00003 0.00000 0.00003 0.00003 2.04010 R20 2.04075 0.00000 0.00000 0.00020 0.00020 2.04095 A1 2.08715 -0.00006 0.00000 0.00075 0.00044 2.08760 A2 2.10289 0.00005 0.00000 0.00034 0.00050 2.10339 A3 2.08650 0.00000 0.00000 -0.00169 -0.00156 2.08494 A4 2.06870 0.00013 0.00000 0.01389 0.01363 2.08232 A5 2.10352 -0.00031 0.00000 -0.00059 -0.00053 2.10300 A6 1.68134 0.00118 0.00000 0.00934 0.00931 1.69065 A7 2.03082 -0.00003 0.00000 -0.00274 -0.00287 2.02794 A8 1.58154 -0.00009 0.00000 -0.01554 -0.01598 1.56556 A9 1.82037 -0.00057 0.00000 -0.01818 -0.01790 1.80247 A10 2.00778 0.00011 0.00000 0.00432 0.00307 2.01085 A11 2.11851 0.00028 0.00000 0.00066 0.00109 2.11960 A12 2.15595 -0.00038 0.00000 -0.00377 -0.00333 2.15262 A13 2.00844 0.00006 0.00000 0.00246 0.00171 2.01015 A14 2.16543 -0.00028 0.00000 -0.00102 -0.00064 2.16479 A15 2.10929 0.00022 0.00000 -0.00142 -0.00105 2.10825 A16 2.09309 -0.00015 0.00000 -0.00118 -0.00134 2.09175 A17 2.04452 0.00000 0.00000 -0.00168 -0.00171 2.04281 A18 1.62462 -0.00006 0.00000 -0.02242 -0.02230 1.60231 A19 2.10836 -0.00004 0.00000 -0.00021 -0.00006 2.10830 A20 1.66106 0.00081 0.00000 0.01848 0.01794 1.67900 A21 1.68075 -0.00012 0.00000 0.01371 0.01397 1.69473 A22 2.06106 -0.00061 0.00000 -0.00187 -0.00234 2.05872 A23 2.10353 0.00021 0.00000 -0.00200 -0.00179 2.10174 A24 2.10825 0.00037 0.00000 0.00231 0.00250 2.11075 A25 2.08245 0.00024 0.00000 0.02888 0.02759 2.11004 A26 1.68281 -0.00098 0.00000 -0.02334 -0.02421 1.65859 A27 1.80084 0.00019 0.00000 -0.00371 -0.00305 1.79779 A28 2.25860 0.00024 0.00000 0.01679 0.01683 2.27543 A29 2.15561 0.00002 0.00000 0.00001 0.00001 2.15562 A30 2.15341 -0.00003 0.00000 0.00020 0.00020 2.15360 A31 1.97415 0.00001 0.00000 -0.00019 -0.00019 1.97396 A32 2.15887 -0.00002 0.00000 -0.00035 -0.00035 2.15852 A33 2.15154 0.00003 0.00000 0.00065 0.00064 2.15218 A34 1.97273 -0.00001 0.00000 -0.00027 -0.00027 1.97246 D1 0.52012 0.00052 0.00000 -0.01646 -0.01660 0.50352 D2 -3.05595 -0.00004 0.00000 0.01005 0.01010 -3.04585 D3 -1.12338 -0.00004 0.00000 -0.00587 -0.00549 -1.12887 D4 -2.74556 0.00039 0.00000 -0.02219 -0.02238 -2.76794 D5 -0.03844 -0.00017 0.00000 0.00432 0.00432 -0.03412 D6 1.89413 -0.00017 0.00000 -0.01161 -0.01127 1.88286 D7 0.04492 -0.00007 0.00000 -0.01875 -0.01867 0.02625 D8 3.03373 -0.00026 0.00000 -0.03000 -0.02998 3.00375 D9 -2.97376 0.00005 0.00000 -0.01321 -0.01310 -2.98686 D10 0.01505 -0.00014 0.00000 -0.02446 -0.02441 -0.00936 D11 -0.58750 -0.00052 0.00000 0.06973 0.06972 -0.51778 D12 2.50903 -0.00032 0.00000 0.09840 0.09860 2.60763 D13 2.97071 0.00009 0.00000 0.04400 0.04379 3.01450 D14 -0.21594 0.00029 0.00000 0.07267 0.07268 -0.14327 D15 1.11509 0.00078 0.00000 0.07299 0.07251 1.18760 D16 -2.07156 0.00098 0.00000 0.10166 0.10139 -1.97017 D17 0.86234 0.00031 0.00000 0.05077 0.05051 0.91286 D18 -3.09891 0.00023 0.00000 0.05780 0.05770 -3.04120 D19 -1.21109 0.00011 0.00000 0.03813 0.03827 -1.17281 D20 1.11085 0.00002 0.00000 0.04516 0.04546 1.15631 D21 3.02227 0.00025 0.00000 0.04817 0.04799 3.07026 D22 -0.93898 0.00017 0.00000 0.05520 0.05518 -0.88380 D23 0.12209 -0.00027 0.00000 -0.08385 -0.08375 0.03834 D24 -3.01252 -0.00015 0.00000 -0.08859 -0.08838 -3.10090 D25 -2.97335 -0.00050 0.00000 -0.11334 -0.11338 -3.08673 D26 0.17522 -0.00038 0.00000 -0.11809 -0.11801 0.05721 D27 -3.11167 -0.00013 0.00000 -0.01495 -0.01499 -3.12666 D28 0.04160 -0.00014 0.00000 -0.01836 -0.01840 0.02319 D29 -0.01906 0.00010 0.00000 0.01644 0.01648 -0.00258 D30 3.13421 0.00010 0.00000 0.01302 0.01306 -3.13592 D31 0.42335 0.00075 0.00000 0.05190 0.05193 0.47528 D32 -3.00551 0.00005 0.00000 0.04031 0.04047 -2.96504 D33 -1.28302 -0.00013 0.00000 0.04378 0.04436 -1.23867 D34 -2.72498 0.00064 0.00000 0.05648 0.05640 -2.66858 D35 0.12934 -0.00007 0.00000 0.04488 0.04494 0.17428 D36 1.85183 -0.00024 0.00000 0.04836 0.04882 1.90065 D37 3.13003 0.00000 0.00000 0.00010 0.00003 3.13006 D38 -0.00520 -0.00002 0.00000 -0.00327 -0.00333 -0.00853 D39 -0.00420 0.00012 0.00000 -0.00492 -0.00486 -0.00905 D40 -3.13942 0.00010 0.00000 -0.00828 -0.00822 3.13554 D41 -0.52698 -0.00053 0.00000 0.00250 0.00256 -0.52442 D42 2.76783 -0.00033 0.00000 0.01418 0.01432 2.78215 D43 2.91253 0.00020 0.00000 0.01477 0.01474 2.92727 D44 -0.07584 0.00040 0.00000 0.02645 0.02650 -0.04934 D45 1.15848 -0.00015 0.00000 -0.01289 -0.01307 1.14541 D46 -1.82989 0.00005 0.00000 -0.00122 -0.00131 -1.83120 D47 0.93647 0.00009 0.00000 0.06837 0.06872 1.00519 D48 -1.16546 0.00016 0.00000 0.07048 0.07127 -1.09419 D49 2.99156 0.00007 0.00000 0.06486 0.06506 3.05663 D50 0.17596 -0.00011 0.00000 -0.07387 -0.07367 0.10229 D51 -1.79481 0.00044 0.00000 -0.05472 -0.05419 -1.84900 Item Value Threshold Converged? Maximum Force 0.004726 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.228681 0.001800 NO RMS Displacement 0.069556 0.001200 NO Predicted change in Energy=-1.922616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039336 1.354760 -1.536428 2 6 0 0.310536 -0.002039 -1.424750 3 6 0 -0.644753 -0.875127 -0.706529 4 6 0 -1.412624 -0.213929 0.380502 5 6 0 -1.144257 1.238179 0.551232 6 6 0 -0.719587 1.997921 -0.537561 7 1 0 0.506558 1.949996 -2.321545 8 1 0 0.969318 -0.495369 -2.140145 9 1 0 -1.557257 1.718156 1.440795 10 1 0 -0.832169 3.076511 -0.542607 11 8 0 0.610192 0.892613 1.260359 12 16 0 1.604306 0.131145 0.482878 13 8 0 2.077152 -1.205611 0.644220 14 6 0 -2.289452 -0.847210 1.171650 15 1 0 -2.835791 -0.360023 1.966587 16 1 0 -2.520605 -1.899914 1.081102 17 6 0 -0.803819 -2.163578 -1.042694 18 1 0 -1.498925 -2.828617 -0.552760 19 1 0 -0.241920 -2.645031 -1.829409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388137 0.000000 3 C 2.475704 1.480102 0.000000 4 C 2.871167 2.504619 1.486084 0.000000 5 C 2.402667 2.749376 2.509488 1.486535 0.000000 6 C 1.409736 2.418284 2.878985 2.493075 1.393923 7 H 1.090417 2.157105 3.451828 3.958142 3.388911 8 H 2.156924 1.090485 2.191962 3.479443 3.836131 9 H 3.397797 3.828717 3.488378 2.208641 1.091911 10 H 2.170628 3.400209 3.959475 3.466419 2.161793 11 O 2.891622 2.846051 2.927189 2.467867 1.923633 12 S 2.832660 2.308815 2.735972 3.038326 2.963915 13 O 3.932356 2.974921 3.056552 3.637515 4.044531 14 C 4.195904 3.770351 2.496671 1.340069 2.458706 15 H 4.845405 4.639902 3.494499 2.135980 2.723741 16 H 4.898742 4.230436 2.786509 2.135651 3.467380 17 C 3.651491 2.461708 1.341050 2.489430 3.772061 18 H 4.564483 3.467573 2.137611 2.777593 4.228879 19 H 4.020358 2.730268 2.134408 3.487766 4.643381 6 7 8 9 10 6 C 0.000000 7 H 2.165254 0.000000 8 H 3.411330 2.495368 0.000000 9 H 2.166529 4.297474 4.909828 0.000000 10 H 1.084462 2.495164 4.307645 2.510929 0.000000 11 O 2.494500 3.736152 3.690378 2.326352 3.178129 12 S 3.150655 3.518246 2.770556 3.664927 3.957677 13 O 4.413725 4.606558 3.079679 4.732006 5.311240 14 C 3.671600 5.276783 4.659545 2.681353 4.523045 15 H 4.038437 5.907246 5.600216 2.495984 4.703225 16 H 4.588775 5.963516 4.952650 3.761363 5.500187 17 C 4.192890 4.502670 2.670456 4.669395 5.263974 18 H 4.889077 5.475921 3.749142 4.964959 5.942660 19 H 4.842937 4.681527 2.486906 5.609078 5.894090 11 12 13 14 15 11 O 0.000000 12 S 1.473965 0.000000 13 O 2.633276 1.427071 0.000000 14 C 3.382718 4.073443 4.412920 0.000000 15 H 3.733985 4.707133 5.157584 1.080630 0.000000 16 H 4.199074 4.636590 4.670363 1.081581 1.804076 17 C 4.079679 3.659535 3.473237 2.973760 4.054317 18 H 4.645786 4.411665 4.105513 2.743082 3.772038 19 H 4.773645 4.057386 3.683594 4.053505 5.134103 16 17 18 19 16 H 0.000000 17 C 2.743607 0.000000 18 H 2.139117 1.079576 0.000000 19 H 3.770767 1.080023 1.801000 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226162 -1.300234 1.570541 2 6 0 0.289186 0.080564 1.442680 3 6 0 -0.775499 0.788489 0.697030 4 6 0 -1.414644 0.004260 -0.391512 5 6 0 -0.925073 -1.391850 -0.536370 6 6 0 -0.408417 -2.064172 0.570008 7 1 0 0.765034 -1.807286 2.371494 8 1 0 0.852561 0.677608 2.160528 9 1 0 -1.244601 -1.940340 -1.424813 10 1 0 -0.355279 -3.147155 0.589503 11 8 0 0.768165 -0.791294 -1.223862 12 16 0 1.620938 0.122705 -0.442866 13 8 0 1.887134 1.513872 -0.617015 14 6 0 -2.363966 0.486279 -1.205286 15 1 0 -2.815791 -0.088515 -2.001042 16 1 0 -2.754473 1.492384 -1.134042 17 6 0 -1.134970 2.041632 1.011399 18 1 0 -1.914777 2.586548 0.501054 19 1 0 -0.666752 2.613034 1.799257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927425 1.1021427 0.9410357 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 349.6886620326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995994 -0.004359 -0.015913 0.087887 Ang= -10.26 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) = 0.968561909104E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0003 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 -0.000142683 0.000579357 0.000503257 2 6 0.000205225 -0.000488153 -0.000682222 3 6 0.000446383 -0.000372320 -0.000094610 4 6 -0.000814373 -0.000350516 -0.000013162 5 6 0.000301456 -0.000117628 -0.000917319 6 6 0.000684704 -0.000726266 0.000672017 7 1 -0.000056778 0.000006269 0.000011467 8 1 -0.000097346 -0.000001451 -0.000380658 9 1 0.001074721 -0.000051856 0.000304061 10 1 -0.000172885 -0.000046187 -0.000052848 11 8 0.001147035 0.001374495 0.000315307 12 16 -0.002391058 0.000377049 0.000471673 13 8 0.000182615 0.000058221 0.000061317 14 6 -0.000463585 -0.000027213 -0.000011605 15 1 0.000015679 -0.000030793 0.000002235 16 1 -0.000034241 0.000003331 0.000033372 17 6 0.000113327 -0.000149784 -0.000237957 18 1 0.000012044 -0.000042786 0.000020362 19 1 -0.000010240 0.000006232 -0.000004687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391058 RMS 0.000530895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115603 RMS 0.000377578 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01460 0.00301 0.00716 0.00950 0.01374 Eigenvalues --- 0.01444 0.01599 0.01683 0.01768 0.01864 Eigenvalues --- 0.01935 0.02162 0.02357 0.02399 0.02813 Eigenvalues --- 0.03645 0.04345 0.04452 0.04596 0.05279 Eigenvalues --- 0.05967 0.07541 0.08548 0.08590 0.09998 Eigenvalues --- 0.10363 0.10718 0.10725 0.10854 0.12739 Eigenvalues --- 0.14716 0.15145 0.17420 0.26018 0.26102 Eigenvalues --- 0.26823 0.26846 0.26941 0.27712 0.27924 Eigenvalues --- 0.28016 0.33326 0.35692 0.37655 0.39960 Eigenvalues --- 0.45901 0.51977 0.58005 0.63683 0.75368 Eigenvalues --- 0.76321 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D24 D11 1 0.61898 0.41365 0.22505 -0.21542 0.20016 D26 D12 D15 D32 D36 1 -0.18074 0.16635 0.14578 0.13900 0.13728 RFO step: Lambda0=2.797637641D-06 Lambda=-3.58767227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01729730 RMS(Int)= 0.00021471 Iteration 2 RMS(Cart)= 0.00021667 RMS(Int)= 0.00010531 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62320 0.00004 0.00000 0.00148 0.00153 2.62473 R2 2.66402 -0.00053 0.00000 -0.00280 -0.00277 2.66124 R3 2.06059 -0.00003 0.00000 -0.00018 -0.00018 2.06041 R4 2.79699 0.00019 0.00000 -0.00038 -0.00042 2.79657 R5 2.06072 0.00019 0.00000 0.00018 0.00018 2.06090 R6 4.36303 0.00000 0.00000 0.00028 0.00032 4.36335 R7 2.80829 0.00069 0.00000 0.00219 0.00216 2.81045 R8 2.53422 0.00022 0.00000 0.00020 0.00020 2.53442 R9 2.80914 0.00085 0.00000 0.00390 0.00392 2.81306 R10 2.53236 0.00036 0.00000 -0.00030 -0.00030 2.53207 R11 2.63413 -0.00072 0.00000 0.00147 0.00144 2.63558 R12 2.06341 -0.00018 0.00000 -0.00058 -0.00058 2.06283 R13 3.63514 -0.00043 0.00000 -0.06012 -0.06016 3.57498 R14 2.04934 -0.00003 0.00000 0.00003 0.00003 2.04937 R15 2.78539 -0.00103 0.00000 -0.00218 -0.00219 2.78320 R16 2.69677 0.00001 0.00000 -0.00134 -0.00134 2.69544 R17 2.04209 -0.00002 0.00000 0.00013 0.00013 2.04223 R18 2.04389 0.00000 0.00000 0.00006 0.00006 2.04395 R19 2.04010 0.00003 0.00000 0.00004 0.00004 2.04014 R20 2.04095 0.00000 0.00000 0.00002 0.00002 2.04096 A1 2.08760 -0.00013 0.00000 -0.00103 -0.00098 2.08662 A2 2.10339 0.00012 0.00000 -0.00028 -0.00030 2.10309 A3 2.08494 0.00001 0.00000 0.00127 0.00124 2.08618 A4 2.08232 0.00015 0.00000 0.00212 0.00203 2.08435 A5 2.10300 0.00006 0.00000 -0.00083 -0.00077 2.10223 A6 1.69065 -0.00094 0.00000 -0.01721 -0.01706 1.67359 A7 2.02794 -0.00017 0.00000 -0.00173 -0.00171 2.02624 A8 1.56556 0.00020 0.00000 -0.00672 -0.00681 1.55875 A9 1.80247 0.00067 0.00000 0.02536 0.02533 1.82780 A10 2.01085 -0.00009 0.00000 -0.00078 -0.00083 2.01002 A11 2.11960 -0.00026 0.00000 0.00014 0.00016 2.11975 A12 2.15262 0.00035 0.00000 0.00073 0.00075 2.15337 A13 2.01015 -0.00037 0.00000 -0.00145 -0.00145 2.00869 A14 2.16479 0.00028 0.00000 0.00103 0.00102 2.16581 A15 2.10825 0.00009 0.00000 0.00040 0.00039 2.10863 A16 2.09175 -0.00005 0.00000 -0.00386 -0.00397 2.08778 A17 2.04281 0.00021 0.00000 0.00278 0.00290 2.04571 A18 1.60231 0.00110 0.00000 0.03175 0.03189 1.63420 A19 2.10830 -0.00014 0.00000 -0.00011 -0.00013 2.10818 A20 1.67900 -0.00036 0.00000 0.00340 0.00329 1.68229 A21 1.69473 -0.00080 0.00000 -0.03074 -0.03077 1.66396 A22 2.05872 0.00047 0.00000 0.00036 0.00033 2.05905 A23 2.10174 -0.00017 0.00000 0.00132 0.00134 2.10308 A24 2.11075 -0.00029 0.00000 -0.00175 -0.00174 2.10900 A25 2.11004 -0.00105 0.00000 -0.02813 -0.02808 2.08196 A26 1.65859 0.00112 0.00000 0.02689 0.02664 1.68524 A27 1.79779 -0.00015 0.00000 0.01070 0.01026 1.80805 A28 2.27543 -0.00001 0.00000 0.01275 0.01215 2.28758 A29 2.15562 -0.00001 0.00000 -0.00018 -0.00018 2.15543 A30 2.15360 0.00005 0.00000 0.00020 0.00020 2.15380 A31 1.97396 -0.00005 0.00000 -0.00001 -0.00001 1.97395 A32 2.15852 0.00003 0.00000 0.00008 0.00008 2.15860 A33 2.15218 -0.00002 0.00000 -0.00014 -0.00014 2.15205 A34 1.97246 -0.00001 0.00000 0.00006 0.00006 1.97252 D1 0.50352 0.00002 0.00000 0.00310 0.00309 0.50661 D2 -3.04585 0.00009 0.00000 0.00150 0.00146 -3.04439 D3 -1.12887 0.00030 0.00000 0.02037 0.02039 -1.10849 D4 -2.76794 -0.00001 0.00000 0.00283 0.00284 -2.76510 D5 -0.03412 0.00007 0.00000 0.00122 0.00121 -0.03291 D6 1.88286 0.00027 0.00000 0.02009 0.02014 1.90299 D7 0.02625 0.00006 0.00000 -0.00251 -0.00247 0.02378 D8 3.00375 0.00017 0.00000 -0.00317 -0.00313 3.00062 D9 -2.98686 0.00008 0.00000 -0.00213 -0.00211 -2.98897 D10 -0.00936 0.00019 0.00000 -0.00279 -0.00277 -0.01213 D11 -0.51778 0.00022 0.00000 0.00994 0.00993 -0.50786 D12 2.60763 0.00020 0.00000 0.01589 0.01588 2.62351 D13 3.01450 0.00010 0.00000 0.01132 0.01132 3.02582 D14 -0.14327 0.00008 0.00000 0.01727 0.01727 -0.12600 D15 1.18760 -0.00073 0.00000 -0.01349 -0.01341 1.17419 D16 -1.97017 -0.00075 0.00000 -0.00755 -0.00746 -1.97763 D17 0.91286 -0.00028 0.00000 -0.00903 -0.00911 0.90375 D18 -3.04120 0.00011 0.00000 0.01919 0.01942 -3.02178 D19 -1.17281 -0.00040 0.00000 -0.00919 -0.00940 -1.18221 D20 1.15631 -0.00001 0.00000 0.01903 0.01913 1.17544 D21 3.07026 -0.00035 0.00000 -0.00853 -0.00871 3.06155 D22 -0.88380 0.00004 0.00000 0.01969 0.01982 -0.86399 D23 0.03834 -0.00029 0.00000 -0.02115 -0.02109 0.01725 D24 -3.10090 -0.00024 0.00000 -0.01276 -0.01271 -3.11361 D25 -3.08673 -0.00026 0.00000 -0.02722 -0.02717 -3.11390 D26 0.05721 -0.00021 0.00000 -0.01882 -0.01879 0.03843 D27 -3.12666 -0.00001 0.00000 -0.00309 -0.00310 -3.12975 D28 0.02319 0.00000 0.00000 -0.00472 -0.00472 0.01847 D29 -0.00258 -0.00004 0.00000 0.00333 0.00334 0.00076 D30 -3.13592 -0.00002 0.00000 0.00171 0.00171 -3.13420 D31 0.47528 0.00019 0.00000 0.02107 0.02104 0.49632 D32 -2.96504 0.00028 0.00000 0.01683 0.01678 -2.94826 D33 -1.23867 -0.00003 0.00000 -0.00098 -0.00090 -1.23957 D34 -2.66858 0.00014 0.00000 0.01297 0.01297 -2.65562 D35 0.17428 0.00023 0.00000 0.00873 0.00871 0.18299 D36 1.90065 -0.00008 0.00000 -0.00908 -0.00898 1.89168 D37 3.13006 -0.00004 0.00000 -0.00313 -0.00312 3.12694 D38 -0.00853 -0.00003 0.00000 -0.00611 -0.00610 -0.01463 D39 -0.00905 0.00001 0.00000 0.00572 0.00572 -0.00334 D40 3.13554 0.00002 0.00000 0.00274 0.00274 3.13828 D41 -0.52442 -0.00018 0.00000 -0.00904 -0.00904 -0.53346 D42 2.78215 -0.00030 0.00000 -0.00869 -0.00868 2.77347 D43 2.92727 -0.00033 0.00000 -0.00510 -0.00512 2.92216 D44 -0.04934 -0.00045 0.00000 -0.00474 -0.00475 -0.05409 D45 1.14541 0.00088 0.00000 0.02930 0.02935 1.17476 D46 -1.83120 0.00076 0.00000 0.02966 0.02971 -1.80149 D47 1.00519 -0.00039 0.00000 -0.01614 -0.01582 0.98937 D48 -1.09419 -0.00047 0.00000 -0.01716 -0.01715 -1.11133 D49 3.05663 -0.00009 0.00000 -0.01143 -0.01157 3.04506 D50 0.10229 0.00040 0.00000 0.01281 0.01301 0.11531 D51 -1.84900 -0.00046 0.00000 -0.03311 -0.03329 -1.88229 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.068820 0.001800 NO RMS Displacement 0.017249 0.001200 NO Predicted change in Energy=-1.811597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037003 1.351929 -1.539563 2 6 0 0.303271 -0.007262 -1.435274 3 6 0 -0.647850 -0.881111 -0.712914 4 6 0 -1.413884 -0.218245 0.375959 5 6 0 -1.124724 1.230409 0.559643 6 6 0 -0.706665 1.993516 -0.530333 7 1 0 0.498217 1.947245 -2.328027 8 1 0 0.952694 -0.500374 -2.159466 9 1 0 -1.520839 1.708551 1.457456 10 1 0 -0.813154 3.072749 -0.526900 11 8 0 0.599783 0.918985 1.272376 12 16 0 1.576282 0.147340 0.484869 13 8 0 2.084506 -1.174186 0.657462 14 6 0 -2.297661 -0.846939 1.162752 15 1 0 -2.839582 -0.358509 1.960043 16 1 0 -2.541594 -1.896093 1.064496 17 6 0 -0.800405 -2.172276 -1.042039 18 1 0 -1.490468 -2.838795 -0.546970 19 1 0 -0.238688 -2.654101 -1.828670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388947 0.000000 3 C 2.477668 1.479881 0.000000 4 C 2.870495 2.504736 1.487228 0.000000 5 C 2.402299 2.747852 2.511042 1.488607 0.000000 6 C 1.408269 2.417024 2.881021 2.492671 1.394688 7 H 1.090319 2.157570 3.452776 3.956895 3.389164 8 H 2.157266 1.090580 2.190711 3.479752 3.834688 9 H 3.396494 3.826131 3.489838 2.212152 1.091602 10 H 2.170132 3.399708 3.961684 3.465064 2.161450 11 O 2.900200 2.877015 2.956063 2.480264 1.891797 12 S 2.814025 2.308983 2.727482 3.014400 2.911024 13 O 3.924340 2.985641 3.070764 3.637554 4.011334 14 C 4.193826 3.770895 2.498233 1.339911 2.460670 15 H 4.842270 4.639943 3.495926 2.135792 2.725164 16 H 4.896931 4.231996 2.788484 2.135647 3.469498 17 C 3.656338 2.461712 1.341158 2.491047 3.774763 18 H 4.569527 3.467588 2.137772 2.779379 4.232823 19 H 4.025899 2.730245 2.134436 3.489251 4.645268 6 7 8 9 10 6 C 0.000000 7 H 2.164621 0.000000 8 H 3.409844 2.495156 0.000000 9 H 2.166885 4.296911 4.907122 0.000000 10 H 1.084479 2.496100 4.307053 2.509885 0.000000 11 O 2.472081 3.745736 3.730505 2.270398 3.142051 12 S 3.106582 3.509169 2.793010 3.602147 3.910384 13 O 4.385867 4.601390 3.109679 4.684941 5.275946 14 C 3.669604 5.273513 4.660692 2.687160 4.519141 15 H 4.035261 5.902961 5.601057 2.502881 4.697321 16 H 4.586884 5.959942 4.954999 3.766937 5.496311 17 C 4.198150 4.506733 2.667819 4.671972 5.270277 18 H 4.895494 5.480257 3.746651 4.969608 5.950253 19 H 4.848198 4.686659 2.483416 5.610282 5.900968 11 12 13 14 15 11 O 0.000000 12 S 1.472804 0.000000 13 O 2.638917 1.426363 0.000000 14 C 3.394950 4.056544 4.423324 0.000000 15 H 3.732842 4.683148 5.158360 1.080701 0.000000 16 H 4.223284 4.633410 4.699748 1.081611 1.804152 17 C 4.107668 3.655230 3.493880 2.976474 4.057153 18 H 4.669055 4.403027 4.123350 2.746307 3.775850 19 H 4.804837 4.061360 3.710557 4.056330 5.136997 16 17 18 19 16 H 0.000000 17 C 2.746908 0.000000 18 H 2.142517 1.079595 0.000000 19 H 3.774700 1.080032 1.801060 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294912 -1.243757 1.602271 2 6 0 0.269764 0.136974 1.453527 3 6 0 -0.827225 0.765489 0.684350 4 6 0 -1.409198 -0.079135 -0.392573 5 6 0 -0.815530 -1.438365 -0.519069 6 6 0 -0.271624 -2.060324 0.604536 7 1 0 0.852684 -1.702223 2.419276 8 1 0 0.782492 0.779480 2.170227 9 1 0 -1.079777 -2.017937 -1.405559 10 1 0 -0.147063 -3.137099 0.638222 11 8 0 0.820512 -0.790428 -1.213647 12 16 0 1.592308 0.195600 -0.438256 13 8 0 1.813170 1.588783 -0.649850 14 6 0 -2.386934 0.322213 -1.216171 15 1 0 -2.793869 -0.295198 -2.004284 16 1 0 -2.849773 1.298171 -1.159881 17 6 0 -1.257565 2.004534 0.964131 18 1 0 -2.061039 2.493217 0.433900 19 1 0 -0.829634 2.619362 1.742162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2911101 1.1056394 0.9463427 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 349.8253462650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 0.011423 0.001750 -0.028435 Ang= 3.52 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) = 0.957637415081E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0003 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 -0.001368857 0.002169076 0.000966877 2 6 0.000589190 -0.001138213 0.001353961 3 6 0.000036543 0.000014850 0.000293680 4 6 0.000036571 -0.000474664 0.000224535 5 6 0.001343573 -0.001422180 0.002831314 6 6 0.001182766 0.000860089 -0.003148146 7 1 -0.000096618 -0.000007940 -0.000041208 8 1 0.000205325 0.000163709 0.000073578 9 1 -0.000641692 0.000169825 0.000165447 10 1 -0.000301312 -0.000050880 -0.000203552 11 8 -0.003597808 0.001471315 -0.000333935 12 16 0.003857197 -0.001635866 -0.001596407 13 8 -0.000671142 -0.000326039 -0.000120995 14 6 -0.000415677 0.000235414 -0.000401286 15 1 0.000007368 -0.000010930 0.000028947 16 1 -0.000040689 -0.000020312 -0.000010509 17 6 -0.000165004 0.000016724 -0.000099232 18 1 0.000061245 -0.000032189 0.000016289 19 1 -0.000020979 0.000018210 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857197 RMS 0.001125979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058976 RMS 0.000539551 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02081 -0.00074 0.00518 0.00963 0.01352 Eigenvalues --- 0.01486 0.01624 0.01725 0.01818 0.01904 Eigenvalues --- 0.01932 0.02175 0.02372 0.02701 0.02819 Eigenvalues --- 0.03838 0.04399 0.04452 0.05176 0.05654 Eigenvalues --- 0.06031 0.07535 0.08548 0.08590 0.10000 Eigenvalues --- 0.10368 0.10719 0.10727 0.10855 0.12755 Eigenvalues --- 0.14705 0.15140 0.17422 0.26018 0.26103 Eigenvalues --- 0.26822 0.26846 0.26940 0.27711 0.27924 Eigenvalues --- 0.28016 0.33375 0.35685 0.37934 0.40031 Eigenvalues --- 0.45981 0.51986 0.58003 0.63866 0.75368 Eigenvalues --- 0.76319 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D14 D4 1 -0.75715 -0.36235 -0.16078 0.12604 0.12092 D31 A9 D1 D41 D44 1 0.12077 0.11499 0.10878 -0.10798 0.09491 RFO step: Lambda0=1.315033438D-04 Lambda=-8.29734955D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13681898 RMS(Int)= 0.00817145 Iteration 2 RMS(Cart)= 0.01449139 RMS(Int)= 0.00125510 Iteration 3 RMS(Cart)= 0.00012450 RMS(Int)= 0.00125309 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00125309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 0.00173 0.00000 -0.00752 -0.00750 2.61723 R2 2.66124 -0.00161 0.00000 0.00108 0.00142 2.66266 R3 2.06041 -0.00002 0.00000 0.00068 0.00068 2.06108 R4 2.79657 0.00024 0.00000 -0.00413 -0.00492 2.79165 R5 2.06090 0.00000 0.00000 -0.00053 -0.00053 2.06037 R6 4.36335 -0.00052 0.00000 0.10103 0.10085 4.46419 R7 2.81045 -0.00012 0.00000 -0.00131 -0.00172 2.80873 R8 2.53442 0.00003 0.00000 0.00270 0.00270 2.53712 R9 2.81306 0.00018 0.00000 -0.00055 -0.00008 2.81298 R10 2.53207 -0.00002 0.00000 0.00004 0.00004 2.53210 R11 2.63558 0.00236 0.00000 -0.00808 -0.00776 2.62781 R12 2.06283 0.00044 0.00000 0.00238 0.00238 2.06521 R13 3.57498 -0.00120 0.00000 0.02707 0.02732 3.60229 R14 2.04937 -0.00002 0.00000 -0.00082 -0.00082 2.04855 R15 2.78320 0.00306 0.00000 -0.00395 -0.00387 2.77933 R16 2.69544 0.00005 0.00000 -0.00680 -0.00680 2.68864 R17 2.04223 0.00001 0.00000 -0.00054 -0.00054 2.04169 R18 2.04395 0.00003 0.00000 -0.00050 -0.00050 2.04344 R19 2.04014 -0.00001 0.00000 0.00008 0.00008 2.04022 R20 2.04096 -0.00002 0.00000 0.00022 0.00022 2.04119 A1 2.08662 0.00021 0.00000 0.00987 0.00840 2.09502 A2 2.10309 -0.00009 0.00000 -0.00323 -0.00258 2.10051 A3 2.08618 -0.00011 0.00000 -0.00492 -0.00419 2.08200 A4 2.08435 -0.00022 0.00000 0.02431 0.02123 2.10559 A5 2.10223 -0.00004 0.00000 -0.00561 -0.00539 2.09683 A6 1.67359 0.00067 0.00000 -0.01132 -0.01052 1.66307 A7 2.02624 0.00012 0.00000 -0.00097 0.00074 2.02697 A8 1.55875 0.00025 0.00000 -0.04160 -0.04209 1.51667 A9 1.82780 -0.00061 0.00000 0.00974 0.00974 1.83754 A10 2.01002 0.00016 0.00000 0.00607 -0.00071 2.00931 A11 2.11975 -0.00008 0.00000 -0.00291 0.00035 2.12010 A12 2.15337 -0.00008 0.00000 -0.00294 0.00032 2.15369 A13 2.00869 -0.00007 0.00000 0.00141 -0.00414 2.00455 A14 2.16581 0.00012 0.00000 0.00484 0.00731 2.17312 A15 2.10863 -0.00004 0.00000 -0.00591 -0.00342 2.10521 A16 2.08778 -0.00008 0.00000 -0.00913 -0.01102 2.07676 A17 2.04571 -0.00010 0.00000 -0.00193 -0.00098 2.04473 A18 1.63420 -0.00017 0.00000 0.03284 0.03203 1.66623 A19 2.10818 0.00005 0.00000 0.00255 0.00306 2.11124 A20 1.68229 0.00009 0.00000 -0.03354 -0.03278 1.64952 A21 1.66396 0.00047 0.00000 0.02980 0.02964 1.69360 A22 2.05905 -0.00024 0.00000 -0.00171 -0.00287 2.05619 A23 2.10308 0.00006 0.00000 -0.00042 0.00013 2.10321 A24 2.10900 0.00019 0.00000 0.00412 0.00467 2.11367 A25 2.08196 0.00082 0.00000 0.05464 0.05436 2.13632 A26 1.68524 -0.00122 0.00000 -0.05125 -0.05152 1.63372 A27 1.80805 0.00001 0.00000 -0.00555 -0.00490 1.80315 A28 2.28758 0.00009 0.00000 0.02305 0.02115 2.30873 A29 2.15543 0.00001 0.00000 0.00031 0.00030 2.15573 A30 2.15380 0.00001 0.00000 0.00122 0.00122 2.15502 A31 1.97395 -0.00002 0.00000 -0.00153 -0.00154 1.97241 A32 2.15860 0.00005 0.00000 0.00097 0.00097 2.15957 A33 2.15205 -0.00003 0.00000 -0.00007 -0.00007 2.15197 A34 1.97252 -0.00002 0.00000 -0.00092 -0.00092 1.97160 D1 0.50661 0.00024 0.00000 -0.05133 -0.05241 0.45420 D2 -3.04439 -0.00011 0.00000 -0.00227 -0.00276 -3.04715 D3 -1.10849 -0.00041 0.00000 0.00005 0.00022 -1.10826 D4 -2.76510 0.00033 0.00000 -0.03641 -0.03723 -2.80233 D5 -0.03291 -0.00002 0.00000 0.01266 0.01242 -0.02049 D6 1.90299 -0.00032 0.00000 0.01497 0.01540 1.91839 D7 0.02378 -0.00005 0.00000 -0.04202 -0.04220 -0.01842 D8 3.00062 0.00003 0.00000 -0.02817 -0.02809 2.97253 D9 -2.98897 -0.00014 0.00000 -0.05691 -0.05732 -3.04629 D10 -0.01213 -0.00006 0.00000 -0.04306 -0.04321 -0.05535 D11 -0.50786 -0.00025 0.00000 0.18418 0.18434 -0.32352 D12 2.62351 -0.00041 0.00000 0.20843 0.20874 2.83225 D13 3.02582 0.00011 0.00000 0.13860 0.13824 -3.11912 D14 -0.12600 -0.00004 0.00000 0.16285 0.16264 0.03664 D15 1.17419 0.00065 0.00000 0.14886 0.14832 1.32251 D16 -1.97763 0.00050 0.00000 0.17311 0.17271 -1.80491 D17 0.90375 0.00006 0.00000 0.01670 0.01708 0.92083 D18 -3.02178 -0.00040 0.00000 0.01648 0.01634 -3.00545 D19 -1.18221 0.00022 0.00000 -0.00261 -0.00012 -1.18234 D20 1.17544 -0.00023 0.00000 -0.00283 -0.00087 1.17458 D21 3.06155 0.00009 0.00000 0.00923 0.01008 3.07163 D22 -0.86399 -0.00036 0.00000 0.00901 0.00934 -0.85464 D23 0.01725 0.00001 0.00000 -0.20951 -0.20933 -0.19208 D24 -3.11361 -0.00018 0.00000 -0.24662 -0.24672 2.92286 D25 -3.11390 0.00017 0.00000 -0.23428 -0.23425 2.93503 D26 0.03843 -0.00003 0.00000 -0.27139 -0.27164 -0.23321 D27 -3.12975 0.00003 0.00000 -0.02603 -0.02609 3.12734 D28 0.01847 0.00007 0.00000 -0.02139 -0.02145 -0.00298 D29 0.00076 -0.00014 0.00000 0.00031 0.00036 0.00112 D30 -3.13420 -0.00010 0.00000 0.00495 0.00500 -3.12920 D31 0.49632 0.00025 0.00000 0.12615 0.12579 0.62212 D32 -2.94826 -0.00017 0.00000 0.09645 0.09642 -2.85183 D33 -1.23957 0.00026 0.00000 0.14728 0.14704 -1.09253 D34 -2.65562 0.00044 0.00000 0.16201 0.16167 -2.49395 D35 0.18299 0.00002 0.00000 0.13231 0.13229 0.31528 D36 1.89168 0.00045 0.00000 0.18313 0.18291 2.07459 D37 3.12694 0.00008 0.00000 0.00488 0.00501 3.13194 D38 -0.01463 0.00008 0.00000 -0.00177 -0.00165 -0.01628 D39 -0.00334 -0.00013 0.00000 -0.03430 -0.03442 -0.03775 D40 3.13828 -0.00013 0.00000 -0.04095 -0.04107 3.09721 D41 -0.53346 -0.00025 0.00000 0.00771 0.00832 -0.52514 D42 2.77347 -0.00032 0.00000 -0.00573 -0.00542 2.76805 D43 2.92216 0.00022 0.00000 0.03938 0.03969 2.96185 D44 -0.05409 0.00015 0.00000 0.02594 0.02594 -0.02815 D45 1.17476 -0.00041 0.00000 0.02449 0.02448 1.19924 D46 -1.80149 -0.00048 0.00000 0.01105 0.01074 -1.79075 D47 0.98937 0.00007 0.00000 -0.00469 -0.00751 0.98186 D48 -1.11133 0.00016 0.00000 0.00377 0.00350 -1.10783 D49 3.04506 0.00000 0.00000 0.00154 0.00117 3.04623 D50 0.11531 -0.00006 0.00000 -0.01755 -0.01770 0.09760 D51 -1.88229 0.00111 0.00000 0.03006 0.03101 -1.85127 Item Value Threshold Converged? Maximum Force 0.003059 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.458811 0.001800 NO RMS Displacement 0.147870 0.001200 NO Predicted change in Energy=-4.281462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024478 1.373562 -1.523199 2 6 0 0.219550 0.010857 -1.482621 3 6 0 -0.638436 -0.884081 -0.679323 4 6 0 -1.448001 -0.209065 0.368578 5 6 0 -1.084927 1.212339 0.620812 6 6 0 -0.681329 2.004742 -0.448260 7 1 0 0.381876 1.982365 -2.331787 8 1 0 0.804301 -0.464291 -2.270689 9 1 0 -1.445344 1.661958 1.549406 10 1 0 -0.738441 3.086056 -0.396781 11 8 0 0.689298 0.844316 1.212826 12 16 0 1.656820 0.102770 0.389943 13 8 0 2.169045 -1.221856 0.475115 14 6 0 -2.455966 -0.785051 1.037655 15 1 0 -3.028648 -0.281546 1.803040 16 1 0 -2.784387 -1.800437 0.863198 17 6 0 -0.656505 -2.210364 -0.887140 18 1 0 -1.259059 -2.898896 -0.314021 19 1 0 -0.059133 -2.700544 -1.641855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384977 0.000000 3 C 2.487172 1.477276 0.000000 4 C 2.847797 2.501206 1.486318 0.000000 5 C 2.397359 2.751300 2.506927 1.488567 0.000000 6 C 1.409019 2.420137 2.898367 2.481119 1.390579 7 H 1.090678 2.152737 3.462396 3.929731 3.385600 8 H 2.150191 1.090299 2.188644 3.479043 3.839407 9 H 3.397490 3.832909 3.478599 2.212484 1.092861 10 H 2.170529 3.399065 3.981435 3.456454 2.160177 11 O 2.876701 2.860201 2.886253 2.527926 1.906252 12 S 2.846364 2.362348 2.717611 3.120515 2.966753 13 O 3.942207 3.025366 3.054303 3.757675 4.066309 14 C 4.138807 3.760804 2.502246 1.339932 2.458266 15 H 4.777896 4.629455 3.498326 2.135738 2.721655 16 H 4.835935 4.219869 2.797174 2.136128 3.467526 17 C 3.694395 2.460872 1.342587 2.491685 3.764619 18 H 4.608710 3.466782 2.139649 2.781516 4.219773 19 H 4.075981 2.730332 2.135790 3.489737 4.634929 6 7 8 9 10 6 C 0.000000 7 H 2.163002 0.000000 8 H 3.409467 2.483607 0.000000 9 H 2.166077 4.301750 4.916804 0.000000 10 H 1.084045 2.493490 4.300762 2.513049 0.000000 11 O 2.446306 3.735497 3.722976 2.310524 3.107197 12 S 3.128421 3.544879 2.850844 3.660443 3.905919 13 O 4.403202 4.619491 3.158460 4.747030 5.269895 14 C 3.624945 5.202411 4.655896 2.696497 4.471350 15 H 3.975597 5.818398 5.596442 2.519601 4.628716 16 H 4.541163 5.877307 4.948254 3.775195 5.445297 17 C 4.237965 4.554581 2.664007 4.642618 5.319702 18 H 4.939378 5.530891 3.743435 4.930360 6.008124 19 H 4.894028 4.753959 2.478261 5.580068 5.957887 11 12 13 14 15 11 O 0.000000 12 S 1.470757 0.000000 13 O 2.646306 1.422766 0.000000 14 C 3.546577 4.257085 4.679528 0.000000 15 H 3.929254 4.908987 5.446429 1.080415 0.000000 16 H 4.379891 4.854945 5.002185 1.081344 1.802774 17 C 3.943616 3.511838 3.288863 2.995733 4.072403 18 H 4.487648 4.243574 3.897062 2.779920 3.803145 19 H 4.612524 3.864100 3.410697 4.073537 5.151395 16 17 18 19 16 H 0.000000 17 C 2.785607 0.000000 18 H 2.217901 1.079636 0.000000 19 H 3.809527 1.080150 1.800642 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046414 -1.319517 1.556458 2 6 0 0.262385 0.045320 1.462974 3 6 0 -0.639616 0.897141 0.661016 4 6 0 -1.471018 0.172880 -0.335657 5 6 0 -1.089152 -1.249251 -0.553727 6 6 0 -0.634160 -1.998077 0.526064 7 1 0 0.491746 -1.893503 2.369967 8 1 0 0.864208 0.557084 2.214410 9 1 0 -1.472080 -1.736078 -1.454121 10 1 0 -0.671954 -3.081371 0.511941 11 8 0 0.656459 -0.868729 -1.218438 12 16 0 1.636764 -0.082592 -0.454163 13 8 0 2.119953 1.247619 -0.600219 14 6 0 -2.512126 0.707706 -0.987941 15 1 0 -3.100567 0.168581 -1.716211 16 1 0 -2.854112 1.722156 -0.835495 17 6 0 -0.676400 2.229057 0.825899 18 1 0 -1.311337 2.886967 0.251770 19 1 0 -0.063390 2.754963 1.543093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3359795 1.0913130 0.9087700 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 349.4249562036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995426 -0.004743 -0.013925 0.094399 Ang= -10.96 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) = 0.101921793037E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0003 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 0.000902866 -0.000772536 -0.002973841 2 6 0.000328727 0.000052540 -0.001083684 3 6 0.000204928 -0.001095433 0.000110412 4 6 0.000884360 -0.000650048 0.001476773 5 6 -0.002668363 0.000551459 0.000324210 6 6 -0.002046572 0.001773648 -0.000536421 7 1 0.000642874 0.000107064 0.000279366 8 1 0.000557290 -0.000136893 0.000438955 9 1 0.001463735 -0.000665015 0.000111805 10 1 -0.000072791 0.000167852 -0.000087690 11 8 0.003631277 -0.002092992 0.002402371 12 16 -0.003921723 0.002793010 -0.000240263 13 8 0.000482214 -0.001094049 0.000546960 14 6 0.000639297 -0.000133012 -0.000726102 15 1 0.000052280 0.000009706 0.000048842 16 1 0.000218214 0.000042273 -0.000039642 17 6 -0.001369710 0.000931720 -0.000075445 18 1 -0.000021901 0.000193281 0.000003521 19 1 0.000092998 0.000017426 0.000019875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921723 RMS 0.001236204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617170 RMS 0.000721656 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02132 0.00158 0.00602 0.00963 0.01354 Eigenvalues --- 0.01486 0.01624 0.01724 0.01817 0.01899 Eigenvalues --- 0.01932 0.02184 0.02378 0.02698 0.02832 Eigenvalues --- 0.03898 0.04407 0.04453 0.05241 0.05675 Eigenvalues --- 0.06055 0.07484 0.08548 0.08589 0.09988 Eigenvalues --- 0.10372 0.10720 0.10728 0.10855 0.12735 Eigenvalues --- 0.14490 0.15140 0.17429 0.25992 0.26113 Eigenvalues --- 0.26819 0.26846 0.26938 0.27712 0.27924 Eigenvalues --- 0.28016 0.33360 0.35651 0.37989 0.39939 Eigenvalues --- 0.45967 0.51989 0.57993 0.63920 0.75344 Eigenvalues --- 0.76328 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D4 D1 1 0.75145 0.36794 0.17616 -0.12567 -0.11571 D24 A9 D11 D41 D14 1 -0.11269 -0.11128 0.10984 0.10489 -0.10373 RFO step: Lambda0=1.281076684D-04 Lambda=-1.15407688D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08065007 RMS(Int)= 0.00152181 Iteration 2 RMS(Cart)= 0.00258335 RMS(Int)= 0.00041979 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00041979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61723 0.00027 0.00000 0.00528 0.00521 2.62244 R2 2.66266 0.00262 0.00000 0.00074 0.00077 2.66343 R3 2.06108 0.00009 0.00000 -0.00041 -0.00041 2.06067 R4 2.79165 0.00053 0.00000 0.00406 0.00378 2.79543 R5 2.06037 0.00004 0.00000 0.00016 0.00016 2.06052 R6 4.46419 -0.00004 0.00000 -0.06818 -0.06822 4.39597 R7 2.80873 -0.00053 0.00000 0.00095 0.00082 2.80955 R8 2.53712 -0.00110 0.00000 -0.00220 -0.00220 2.53492 R9 2.81298 0.00005 0.00000 -0.00029 -0.00011 2.81287 R10 2.53210 -0.00101 0.00000 -0.00067 -0.00067 2.53143 R11 2.62781 0.00240 0.00000 0.00687 0.00696 2.63478 R12 2.06521 -0.00066 0.00000 -0.00225 -0.00225 2.06296 R13 3.60229 0.00191 0.00000 -0.00814 -0.00803 3.59427 R14 2.04855 0.00017 0.00000 0.00030 0.00030 2.04884 R15 2.77933 -0.00201 0.00000 0.00256 0.00267 2.78200 R16 2.68864 0.00122 0.00000 0.00595 0.00595 2.69459 R17 2.04169 0.00001 0.00000 0.00033 0.00033 2.04202 R18 2.04344 -0.00010 0.00000 0.00034 0.00034 2.04378 R19 2.04022 -0.00011 0.00000 -0.00007 -0.00007 2.04014 R20 2.04119 0.00003 0.00000 -0.00001 -0.00001 2.04118 A1 2.09502 -0.00055 0.00000 -0.00412 -0.00472 2.09030 A2 2.10051 0.00027 0.00000 0.00120 0.00145 2.10196 A3 2.08200 0.00025 0.00000 0.00177 0.00207 2.08406 A4 2.10559 0.00019 0.00000 -0.01228 -0.01328 2.09231 A5 2.09683 -0.00019 0.00000 0.00408 0.00415 2.10099 A6 1.66307 0.00047 0.00000 0.01134 0.01152 1.67459 A7 2.02697 0.00010 0.00000 -0.00044 0.00016 2.02714 A8 1.51667 -0.00118 0.00000 0.02241 0.02222 1.53889 A9 1.83754 0.00042 0.00000 -0.01051 -0.01044 1.82710 A10 2.00931 0.00047 0.00000 0.00468 0.00242 2.01173 A11 2.12010 0.00078 0.00000 -0.00045 0.00061 2.12071 A12 2.15369 -0.00126 0.00000 -0.00400 -0.00294 2.15074 A13 2.00455 0.00049 0.00000 0.00544 0.00368 2.00823 A14 2.17312 -0.00112 0.00000 -0.00672 -0.00586 2.16726 A15 2.10521 0.00063 0.00000 0.00146 0.00232 2.10753 A16 2.07676 -0.00048 0.00000 0.00277 0.00221 2.07897 A17 2.04473 0.00019 0.00000 0.00109 0.00130 2.04603 A18 1.66623 -0.00057 0.00000 -0.02203 -0.02236 1.64387 A19 2.11124 0.00040 0.00000 0.00093 0.00116 2.11240 A20 1.64952 0.00113 0.00000 0.03263 0.03290 1.68241 A21 1.69360 -0.00091 0.00000 -0.02570 -0.02574 1.66786 A22 2.05619 -0.00024 0.00000 0.00162 0.00118 2.05736 A23 2.10321 0.00005 0.00000 -0.00043 -0.00024 2.10297 A24 2.11367 0.00011 0.00000 -0.00275 -0.00254 2.11113 A25 2.13632 -0.00174 0.00000 -0.03857 -0.03867 2.09765 A26 1.63372 0.00224 0.00000 0.03706 0.03707 1.67079 A27 1.80315 -0.00048 0.00000 -0.00406 -0.00374 1.79941 A28 2.30873 -0.00089 0.00000 -0.01937 -0.01994 2.28878 A29 2.15573 0.00008 0.00000 0.00012 0.00012 2.15585 A30 2.15502 -0.00022 0.00000 -0.00130 -0.00130 2.15372 A31 1.97241 0.00014 0.00000 0.00120 0.00120 1.97361 A32 2.15957 -0.00018 0.00000 -0.00087 -0.00087 2.15871 A33 2.15197 0.00005 0.00000 -0.00006 -0.00006 2.15191 A34 1.97160 0.00014 0.00000 0.00093 0.00093 1.97253 D1 0.45420 -0.00019 0.00000 0.03057 0.03017 0.48437 D2 -3.04715 0.00014 0.00000 0.00266 0.00254 -3.04461 D3 -1.10826 0.00089 0.00000 -0.00118 -0.00103 -1.10929 D4 -2.80233 -0.00048 0.00000 0.01911 0.01874 -2.78360 D5 -0.02049 -0.00014 0.00000 -0.00880 -0.00889 -0.02938 D6 1.91839 0.00060 0.00000 -0.01264 -0.01246 1.90593 D7 -0.01842 0.00065 0.00000 0.03321 0.03304 0.01463 D8 2.97253 0.00006 0.00000 0.02143 0.02135 2.99388 D9 -3.04629 0.00093 0.00000 0.04458 0.04440 -3.00190 D10 -0.05535 0.00034 0.00000 0.03280 0.03271 -0.02264 D11 -0.32352 -0.00065 0.00000 -0.10875 -0.10858 -0.43210 D12 2.83225 -0.00057 0.00000 -0.12574 -0.12557 2.70668 D13 -3.11912 -0.00092 0.00000 -0.08292 -0.08303 3.08103 D14 0.03664 -0.00084 0.00000 -0.09992 -0.10002 -0.06338 D15 1.32251 -0.00081 0.00000 -0.08222 -0.08242 1.24008 D16 -1.80491 -0.00073 0.00000 -0.09922 -0.09941 -1.90433 D17 0.92083 0.00015 0.00000 -0.00615 -0.00594 0.91489 D18 -3.00545 -0.00007 0.00000 -0.01362 -0.01360 -3.01904 D19 -1.18234 0.00005 0.00000 0.00458 0.00535 -1.17699 D20 1.17458 -0.00017 0.00000 -0.00288 -0.00231 1.17226 D21 3.07163 0.00025 0.00000 -0.00041 -0.00010 3.07153 D22 -0.85464 0.00003 0.00000 -0.00788 -0.00776 -0.86241 D23 -0.19208 0.00030 0.00000 0.11692 0.11697 -0.07511 D24 2.92286 0.00018 0.00000 0.12432 0.12434 3.04720 D25 2.93503 0.00023 0.00000 0.13432 0.13432 3.06935 D26 -0.23321 0.00012 0.00000 0.14172 0.14169 -0.09152 D27 3.12734 -0.00001 0.00000 0.01462 0.01458 -3.14126 D28 -0.00298 0.00003 0.00000 0.01362 0.01357 0.01059 D29 0.00112 0.00007 0.00000 -0.00388 -0.00384 -0.00272 D30 -3.12920 0.00010 0.00000 -0.00489 -0.00484 -3.13405 D31 0.62212 -0.00005 0.00000 -0.06074 -0.06077 0.56135 D32 -2.85183 0.00037 0.00000 -0.04532 -0.04530 -2.89714 D33 -1.09253 -0.00095 0.00000 -0.08634 -0.08633 -1.17886 D34 -2.49395 0.00009 0.00000 -0.06768 -0.06773 -2.56168 D35 0.31528 0.00051 0.00000 -0.05227 -0.05226 0.26302 D36 2.07459 -0.00081 0.00000 -0.09328 -0.09330 1.98129 D37 3.13194 0.00001 0.00000 0.00144 0.00147 3.13342 D38 -0.01628 0.00015 0.00000 0.00820 0.00823 -0.00805 D39 -0.03775 -0.00012 0.00000 0.00929 0.00926 -0.02850 D40 3.09721 0.00002 0.00000 0.01605 0.01601 3.11322 D41 -0.52514 -0.00036 0.00000 -0.01939 -0.01924 -0.54437 D42 2.76805 0.00023 0.00000 -0.00775 -0.00770 2.76035 D43 2.96185 -0.00074 0.00000 -0.03545 -0.03534 2.92650 D44 -0.02815 -0.00015 0.00000 -0.02382 -0.02381 -0.05196 D45 1.19924 -0.00045 0.00000 -0.02569 -0.02578 1.17346 D46 -1.79075 0.00015 0.00000 -0.01405 -0.01424 -1.80499 D47 0.98186 -0.00013 0.00000 0.01740 0.01630 0.99816 D48 -1.10783 0.00027 0.00000 0.01273 0.01259 -1.09524 D49 3.04623 -0.00021 0.00000 0.00979 0.00984 3.05606 D50 0.09760 0.00017 0.00000 -0.00011 -0.00018 0.09742 D51 -1.85127 -0.00103 0.00000 -0.02322 -0.02280 -1.87408 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.244294 0.001800 NO RMS Displacement 0.080689 0.001200 NO Predicted change in Energy=-6.130957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007502 1.363009 -1.534759 2 6 0 0.271446 0.002916 -1.455453 3 6 0 -0.638292 -0.881208 -0.694558 4 6 0 -1.422587 -0.213269 0.377434 5 6 0 -1.101539 1.224422 0.591040 6 6 0 -0.703071 1.999534 -0.497259 7 1 0 0.444703 1.964951 -2.332021 8 1 0 0.896660 -0.482105 -2.205650 9 1 0 -1.473390 1.688594 1.506470 10 1 0 -0.798094 3.079383 -0.477502 11 8 0 0.646472 0.878981 1.256435 12 16 0 1.614347 0.128126 0.439903 13 8 0 2.118422 -1.199645 0.567085 14 6 0 -2.371624 -0.818436 1.103769 15 1 0 -2.930407 -0.324533 1.885752 16 1 0 -2.657006 -1.852647 0.967190 17 6 0 -0.736592 -2.190304 -0.970276 18 1 0 -1.388333 -2.866947 -0.438375 19 1 0 -0.162376 -2.677990 -1.744328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387735 0.000000 3 C 2.481834 1.479277 0.000000 4 C 2.861169 2.505187 1.486751 0.000000 5 C 2.401708 2.750509 2.510187 1.488507 0.000000 6 C 1.409427 2.419567 2.888217 2.485817 1.394264 7 H 1.090461 2.155915 3.457569 3.946208 3.388737 8 H 2.155259 1.090382 2.190607 3.481882 3.837513 9 H 3.398253 3.828702 3.485083 2.212326 1.091670 10 H 2.170879 3.400728 3.969752 3.458679 2.162115 11 O 2.904020 2.874451 2.924937 2.499331 1.902005 12 S 2.829520 2.326249 2.716641 3.056701 2.932703 13 O 3.929494 2.991342 3.048379 3.680713 4.030486 14 C 4.169026 3.769624 2.498472 1.339575 2.459527 15 H 4.814457 4.639261 3.495952 2.135632 2.724022 16 H 4.868243 4.229438 2.789320 2.135219 3.468330 17 C 3.674011 2.462063 1.341423 2.489092 3.772432 18 H 4.587259 3.467770 2.138072 2.776459 4.228622 19 H 4.049994 2.731100 2.134699 3.487816 4.643790 6 7 8 9 10 6 C 0.000000 7 H 2.164471 0.000000 8 H 3.411198 2.491649 0.000000 9 H 2.169103 4.299939 4.910082 0.000000 10 H 1.084201 2.495144 4.306144 2.515246 0.000000 11 O 2.480393 3.754605 3.728428 2.282938 3.151995 12 S 3.122638 3.524991 2.808275 3.620325 3.920641 13 O 4.396407 4.606605 3.113779 4.703773 5.282736 14 C 3.645314 5.242480 4.663374 2.693361 4.491036 15 H 4.005128 5.867087 5.604537 2.513848 4.660296 16 H 4.560896 5.922790 4.957201 3.772553 5.465126 17 C 4.216588 4.529454 2.666760 4.660794 5.293034 18 H 4.914844 5.503921 3.745921 4.954050 5.975680 19 H 4.871013 4.719198 2.481187 5.599420 5.929277 11 12 13 14 15 11 O 0.000000 12 S 1.472172 0.000000 13 O 2.638659 1.425917 0.000000 14 C 3.466040 4.150260 4.538046 0.000000 15 H 3.826035 4.790633 5.291065 1.080590 0.000000 16 H 4.296325 4.737715 4.836445 1.081522 1.803784 17 C 4.036288 3.590354 3.390573 2.976074 4.055961 18 H 4.587460 4.331042 4.011007 2.746173 3.774047 19 H 4.723437 3.975160 3.567936 4.055907 5.135975 16 17 18 19 16 H 0.000000 17 C 2.748777 0.000000 18 H 2.148010 1.079597 0.000000 19 H 3.775804 1.080147 1.801163 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173990 -1.286237 1.584507 2 6 0 0.283553 0.091037 1.454434 3 6 0 -0.725279 0.840130 0.673806 4 6 0 -1.438331 0.050585 -0.364753 5 6 0 -0.960205 -1.349135 -0.531585 6 6 0 -0.469046 -2.035118 0.578442 7 1 0 0.681992 -1.806453 2.397166 8 1 0 0.856461 0.669550 2.179714 9 1 0 -1.284972 -1.884675 -1.425713 10 1 0 -0.442868 -3.118832 0.597695 11 8 0 0.732948 -0.835280 -1.229304 12 16 0 1.617149 0.047833 -0.451108 13 8 0 1.968568 1.418045 -0.630729 14 6 0 -2.454748 0.519512 -1.100597 15 1 0 -2.960899 -0.061566 -1.858115 16 1 0 -2.852915 1.519723 -0.997009 17 6 0 -0.967195 2.139219 0.904584 18 1 0 -1.694661 2.719304 0.357021 19 1 0 -0.445074 2.715556 1.654213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3093057 1.1010026 0.9298326 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 349.6435731254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998964 0.003080 0.005218 -0.045093 Ang= 5.22 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) = 0.958328071914E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0003 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 -0.000757441 0.000834848 0.000253587 2 6 0.000194084 -0.000327681 0.000868262 3 6 0.000089212 -0.000027412 -0.000029447 4 6 0.000137433 -0.000010726 0.000029142 5 6 0.000161746 -0.000565375 0.000616343 6 6 0.000846153 0.000039917 -0.000893829 7 1 0.000031635 0.000021335 0.000032551 8 1 0.000246979 0.000060911 0.000140049 9 1 0.000066791 0.000064979 0.000096382 10 1 -0.000137367 -0.000005056 -0.000085372 11 8 -0.001383144 0.000799654 -0.000116182 12 16 0.000952265 -0.000643726 -0.000854350 13 8 -0.000130410 -0.000078947 0.000129942 14 6 -0.000063438 -0.000023228 0.000159269 15 1 0.000000230 -0.000010687 0.000002701 16 1 -0.000013516 -0.000008194 0.000028672 17 6 -0.000254260 -0.000081115 -0.000386152 18 1 0.000022616 -0.000031244 0.000001957 19 1 -0.000009567 -0.000008255 0.000006473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383144 RMS 0.000409256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970081 RMS 0.000196932 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02272 0.00133 0.00674 0.00962 0.01320 Eigenvalues --- 0.01482 0.01624 0.01716 0.01812 0.01890 Eigenvalues --- 0.01932 0.02171 0.02384 0.02697 0.02829 Eigenvalues --- 0.03962 0.04414 0.04455 0.05289 0.05714 Eigenvalues --- 0.06068 0.07512 0.08548 0.08590 0.10005 Eigenvalues --- 0.10370 0.10719 0.10728 0.10855 0.12747 Eigenvalues --- 0.14640 0.15145 0.17440 0.26011 0.26117 Eigenvalues --- 0.26823 0.26846 0.26939 0.27710 0.27925 Eigenvalues --- 0.28016 0.33377 0.35681 0.38029 0.40020 Eigenvalues --- 0.46001 0.51989 0.58007 0.63907 0.75362 Eigenvalues --- 0.76333 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D11 D4 1 -0.74797 -0.37685 -0.17284 -0.12709 0.12574 D24 D1 D15 D41 D36 1 0.12508 0.11896 -0.11493 -0.10867 -0.10811 RFO step: Lambda0=3.509002886D-05 Lambda=-1.82893553D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05630892 RMS(Int)= 0.00089364 Iteration 2 RMS(Cart)= 0.00129295 RMS(Int)= 0.00020621 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00020621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62244 0.00057 0.00000 -0.00083 -0.00080 2.62164 R2 2.66343 -0.00079 0.00000 -0.00014 -0.00004 2.66339 R3 2.06067 0.00000 0.00000 -0.00018 -0.00018 2.06049 R4 2.79543 0.00002 0.00000 0.00063 0.00062 2.79605 R5 2.06052 0.00002 0.00000 0.00032 0.00032 2.06084 R6 4.39597 -0.00035 0.00000 0.00245 0.00249 4.39846 R7 2.80955 0.00012 0.00000 0.00165 0.00154 2.81109 R8 2.53492 0.00021 0.00000 -0.00010 -0.00010 2.53482 R9 2.81287 0.00007 0.00000 -0.00143 -0.00152 2.81135 R10 2.53143 0.00018 0.00000 0.00111 0.00111 2.53254 R11 2.63478 0.00061 0.00000 -0.00505 -0.00498 2.62979 R12 2.06296 0.00009 0.00000 -0.00001 -0.00001 2.06294 R13 3.59427 -0.00073 0.00000 0.04682 0.04679 3.64106 R14 2.04884 0.00001 0.00000 0.00083 0.00083 2.04967 R15 2.78200 0.00097 0.00000 -0.00119 -0.00118 2.78082 R16 2.69459 0.00004 0.00000 0.00135 0.00135 2.69595 R17 2.04202 0.00000 0.00000 0.00006 0.00006 2.04208 R18 2.04378 0.00001 0.00000 0.00000 0.00000 2.04378 R19 2.04014 0.00001 0.00000 0.00001 0.00001 2.04016 R20 2.04118 -0.00001 0.00000 -0.00032 -0.00032 2.04086 A1 2.09030 0.00001 0.00000 -0.00097 -0.00115 2.08915 A2 2.10196 0.00001 0.00000 0.00128 0.00136 2.10332 A3 2.08406 -0.00003 0.00000 -0.00103 -0.00096 2.08311 A4 2.09231 0.00001 0.00000 -0.00505 -0.00537 2.08694 A5 2.10099 -0.00002 0.00000 0.00020 0.00030 2.10128 A6 1.67459 0.00011 0.00000 0.00944 0.00934 1.68394 A7 2.02714 -0.00003 0.00000 0.00319 0.00341 2.03055 A8 1.53889 0.00023 0.00000 0.01369 0.01368 1.55257 A9 1.82710 -0.00023 0.00000 -0.01896 -0.01884 1.80826 A10 2.01173 -0.00006 0.00000 -0.00073 -0.00155 2.01018 A11 2.12071 -0.00011 0.00000 -0.00247 -0.00214 2.11857 A12 2.15074 0.00017 0.00000 0.00315 0.00349 2.15423 A13 2.00823 -0.00007 0.00000 0.00350 0.00264 2.01087 A14 2.16726 0.00015 0.00000 -0.00173 -0.00131 2.16596 A15 2.10753 -0.00008 0.00000 -0.00170 -0.00128 2.10625 A16 2.07897 0.00003 0.00000 0.01061 0.01013 2.08910 A17 2.04603 0.00002 0.00000 0.00070 0.00077 2.04680 A18 1.64387 0.00008 0.00000 -0.00712 -0.00726 1.63661 A19 2.11240 -0.00004 0.00000 -0.00123 -0.00137 2.11103 A20 1.68241 -0.00010 0.00000 -0.02513 -0.02505 1.65736 A21 1.66786 0.00000 0.00000 0.00133 0.00146 1.66932 A22 2.05736 0.00000 0.00000 0.00264 0.00250 2.05986 A23 2.10297 -0.00002 0.00000 -0.00164 -0.00159 2.10138 A24 2.11113 0.00002 0.00000 -0.00026 -0.00020 2.11093 A25 2.09765 0.00025 0.00000 0.00206 0.00119 2.09884 A26 1.67079 -0.00041 0.00000 -0.00828 -0.00889 1.66190 A27 1.79941 0.00024 0.00000 0.01359 0.01367 1.81308 A28 2.28878 -0.00002 0.00000 -0.01495 -0.01485 2.27393 A29 2.15585 -0.00001 0.00000 -0.00044 -0.00044 2.15541 A30 2.15372 0.00003 0.00000 0.00062 0.00062 2.15434 A31 1.97361 -0.00003 0.00000 -0.00018 -0.00018 1.97343 A32 2.15871 0.00003 0.00000 0.00021 0.00021 2.15891 A33 2.15191 0.00000 0.00000 0.00017 0.00017 2.15208 A34 1.97253 -0.00003 0.00000 -0.00039 -0.00039 1.97214 D1 0.48437 0.00017 0.00000 0.01140 0.01137 0.49574 D2 -3.04461 0.00005 0.00000 0.00718 0.00724 -3.03737 D3 -1.10929 -0.00016 0.00000 -0.00933 -0.00917 -1.11846 D4 -2.78360 0.00014 0.00000 0.00473 0.00464 -2.77895 D5 -0.02938 0.00001 0.00000 0.00051 0.00051 -0.02887 D6 1.90593 -0.00020 0.00000 -0.01600 -0.01590 1.89003 D7 0.01463 -0.00003 0.00000 0.00524 0.00524 0.01987 D8 2.99388 0.00001 0.00000 0.01023 0.01019 3.00407 D9 -3.00190 0.00000 0.00000 0.01168 0.01172 -2.99018 D10 -0.02264 0.00004 0.00000 0.01667 0.01666 -0.00597 D11 -0.43210 -0.00022 0.00000 -0.05554 -0.05551 -0.48761 D12 2.70668 -0.00026 0.00000 -0.07431 -0.07422 2.63245 D13 3.08103 -0.00010 0.00000 -0.05094 -0.05097 3.03006 D14 -0.06338 -0.00014 0.00000 -0.06971 -0.06968 -0.13306 D15 1.24008 0.00005 0.00000 -0.03691 -0.03713 1.20296 D16 -1.90433 0.00000 0.00000 -0.05568 -0.05584 -1.96016 D17 0.91489 -0.00001 0.00000 -0.04008 -0.03996 0.87493 D18 -3.01904 -0.00011 0.00000 -0.05489 -0.05496 -3.07401 D19 -1.17699 -0.00004 0.00000 -0.03661 -0.03639 -1.21338 D20 1.17226 -0.00015 0.00000 -0.05142 -0.05139 1.12087 D21 3.07153 -0.00005 0.00000 -0.04191 -0.04175 3.02978 D22 -0.86241 -0.00016 0.00000 -0.05672 -0.05675 -0.91916 D23 -0.07511 0.00016 0.00000 0.07877 0.07872 0.00361 D24 3.04720 0.00012 0.00000 0.08248 0.08248 3.12968 D25 3.06935 0.00021 0.00000 0.09792 0.09787 -3.11596 D26 -0.09152 0.00017 0.00000 0.10162 0.10163 0.01011 D27 -3.14126 0.00000 0.00000 0.01129 0.01129 -3.12997 D28 0.01059 0.00002 0.00000 0.01241 0.01241 0.02300 D29 -0.00272 -0.00004 0.00000 -0.00901 -0.00901 -0.01173 D30 -3.13405 -0.00003 0.00000 -0.00790 -0.00790 3.14124 D31 0.56135 -0.00006 0.00000 -0.06498 -0.06505 0.49630 D32 -2.89714 -0.00003 0.00000 -0.03142 -0.03131 -2.92845 D33 -1.17886 0.00001 0.00000 -0.03358 -0.03340 -1.21226 D34 -2.56168 -0.00002 0.00000 -0.06854 -0.06866 -2.63035 D35 0.26302 0.00001 0.00000 -0.03498 -0.03493 0.22809 D36 1.98129 0.00005 0.00000 -0.03715 -0.03702 1.94428 D37 3.13342 0.00002 0.00000 0.00149 0.00148 3.13489 D38 -0.00805 0.00003 0.00000 0.00502 0.00500 -0.00305 D39 -0.02850 -0.00003 0.00000 0.00545 0.00547 -0.02303 D40 3.11322 -0.00001 0.00000 0.00898 0.00899 3.12221 D41 -0.54437 -0.00004 0.00000 0.02056 0.02071 -0.52366 D42 2.76035 -0.00008 0.00000 0.01568 0.01587 2.77623 D43 2.92650 -0.00008 0.00000 -0.01478 -0.01479 2.91171 D44 -0.05196 -0.00012 0.00000 -0.01967 -0.01963 -0.07159 D45 1.17346 0.00000 0.00000 -0.00019 -0.00051 1.17295 D46 -1.80499 -0.00004 0.00000 -0.00508 -0.00535 -1.81035 D47 0.99816 -0.00005 0.00000 -0.05296 -0.05320 0.94496 D48 -1.09524 -0.00008 0.00000 -0.05878 -0.05890 -1.15414 D49 3.05606 -0.00001 0.00000 -0.05313 -0.05331 3.00275 D50 0.09742 0.00008 0.00000 0.06014 0.05985 0.15726 D51 -1.87408 0.00016 0.00000 0.05633 0.05637 -1.81771 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.195576 0.001800 NO RMS Displacement 0.056332 0.001200 NO Predicted change in Energy=-8.313712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023890 1.355698 -1.538430 2 6 0 0.294084 -0.001553 -1.440978 3 6 0 -0.640666 -0.881200 -0.704973 4 6 0 -1.410499 -0.218309 0.381666 5 6 0 -1.129842 1.231285 0.563801 6 6 0 -0.715458 1.995169 -0.523117 7 1 0 0.480652 1.955939 -2.325815 8 1 0 0.945609 -0.488019 -2.167726 9 1 0 -1.513082 1.705066 1.469551 10 1 0 -0.825123 3.074246 -0.520700 11 8 0 0.647716 0.931690 1.244207 12 16 0 1.611139 0.129513 0.473636 13 8 0 2.062950 -1.209278 0.670579 14 6 0 -2.313601 -0.841872 1.150824 15 1 0 -2.863176 -0.351949 1.941829 16 1 0 -2.564868 -1.888518 1.045551 17 6 0 -0.785154 -2.174570 -1.029922 18 1 0 -1.462941 -2.846745 -0.525611 19 1 0 -0.225391 -2.653757 -1.819475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387311 0.000000 3 C 2.477902 1.479608 0.000000 4 C 2.867358 2.504919 1.487566 0.000000 5 C 2.401239 2.750744 2.512304 1.487704 0.000000 6 C 1.409404 2.418376 2.883082 2.490221 1.391626 7 H 1.090365 2.156275 3.454539 3.954019 3.386546 8 H 2.155196 1.090548 2.193286 3.481865 3.837282 9 H 3.395923 3.827477 3.489762 2.212100 1.091662 10 H 2.170254 3.400011 3.964029 3.463791 2.159977 11 O 2.883056 2.864649 2.957330 2.510522 1.926765 12 S 2.841003 2.327565 2.735194 3.042980 2.955504 13 O 3.951783 3.007683 3.051118 3.623580 4.020158 14 C 4.186319 3.771418 2.498848 1.340160 2.458427 15 H 4.833572 4.640523 3.496458 2.135940 2.722139 16 H 4.889127 4.232856 2.789548 2.136097 3.467644 17 C 3.657311 2.460838 1.341371 2.492107 3.776058 18 H 4.571324 3.467009 2.138148 2.781111 4.234159 19 H 4.027016 2.728974 2.134602 3.490116 4.646675 6 7 8 9 10 6 C 0.000000 7 H 2.163778 0.000000 8 H 3.410293 2.492812 0.000000 9 H 2.165893 4.294499 4.907603 0.000000 10 H 1.084638 2.492809 4.305568 2.511781 0.000000 11 O 2.472381 3.717803 3.707506 2.306066 3.142404 12 S 3.144398 3.528564 2.793039 3.637990 3.949117 13 O 4.406012 4.636879 3.134428 4.681854 5.301762 14 C 3.661276 5.265228 4.664808 2.688738 4.510603 15 H 4.024626 5.892396 5.604801 2.505416 4.685779 16 H 4.578653 5.951567 4.960846 3.768272 5.487156 17 C 4.201004 4.510290 2.671066 4.672133 5.273611 18 H 4.899272 5.484895 3.749833 4.970128 5.955247 19 H 4.851105 4.690861 2.486551 5.610275 5.903940 11 12 13 14 15 11 O 0.000000 12 S 1.471547 0.000000 13 O 2.629767 1.426633 0.000000 14 C 3.453063 4.099482 4.418124 0.000000 15 H 3.802732 4.733591 5.159245 1.080623 0.000000 16 H 4.279455 4.673175 4.692405 1.081520 1.803703 17 C 4.107753 3.648521 3.454735 2.977900 4.058501 18 H 4.675864 4.393925 4.067441 2.748376 3.777953 19 H 4.796237 4.046948 3.677417 4.057860 5.138447 16 17 18 19 16 H 0.000000 17 C 2.748963 0.000000 18 H 2.144992 1.079604 0.000000 19 H 3.777184 1.079976 1.800795 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222771 -1.290745 1.579605 2 6 0 0.256705 0.090964 1.459773 3 6 0 -0.796798 0.782815 0.684716 4 6 0 -1.412278 -0.021613 -0.404748 5 6 0 -0.880692 -1.403479 -0.550092 6 6 0 -0.368575 -2.065630 0.561625 7 1 0 0.756024 -1.789437 2.389447 8 1 0 0.795442 0.695116 2.190566 9 1 0 -1.152865 -1.951648 -1.454061 10 1 0 -0.289968 -3.147269 0.579395 11 8 0 0.835212 -0.811812 -1.196643 12 16 0 1.625348 0.158019 -0.421684 13 8 0 1.843853 1.551356 -0.636504 14 6 0 -2.389504 0.422995 -1.206860 15 1 0 -2.825611 -0.167971 -1.999524 16 1 0 -2.820526 1.411871 -1.129227 17 6 0 -1.170977 2.036841 0.979137 18 1 0 -1.941563 2.572814 0.445774 19 1 0 -0.722945 2.618976 1.770803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906618 1.1017648 0.9364775 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 349.4607594362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999413 -0.006085 0.011898 -0.031544 Ang= -3.93 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) = 0.957873772370E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0003 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 0.001083360 -0.001021953 -0.000617993 2 6 -0.000065848 -0.000028444 -0.000521461 3 6 -0.000053859 0.000418506 0.000115759 4 6 0.000175852 0.000155303 -0.000125413 5 6 0.000204736 -0.000071488 0.000073333 6 6 -0.001353138 0.000710435 0.000146414 7 1 0.000020078 -0.000025624 -0.000075310 8 1 -0.000207639 -0.000077558 -0.000004765 9 1 -0.000105031 -0.000139468 -0.000031448 10 1 0.000122036 0.000063037 0.000058662 11 8 0.000754994 -0.001113620 0.000569489 12 16 -0.000908402 0.000874032 0.000508984 13 8 0.000007081 0.000026994 -0.000297967 14 6 0.000260136 0.000075707 -0.000027345 15 1 -0.000019937 0.000014437 0.000003560 16 1 0.000012271 -0.000018780 -0.000040628 17 6 0.000090713 0.000104733 0.000277644 18 1 -0.000026380 0.000034577 -0.000009678 19 1 0.000008977 0.000019175 -0.000001836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353138 RMS 0.000416888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239233 RMS 0.000244247 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01856 0.00191 0.00655 0.00947 0.01170 Eigenvalues --- 0.01454 0.01621 0.01680 0.01800 0.01891 Eigenvalues --- 0.01931 0.02156 0.02398 0.02684 0.02834 Eigenvalues --- 0.03923 0.04418 0.04456 0.05386 0.05738 Eigenvalues --- 0.06079 0.07565 0.08548 0.08590 0.10014 Eigenvalues --- 0.10377 0.10719 0.10730 0.10855 0.12786 Eigenvalues --- 0.14703 0.15154 0.17439 0.26019 0.26121 Eigenvalues --- 0.26825 0.26846 0.26940 0.27713 0.27925 Eigenvalues --- 0.28016 0.33427 0.35690 0.38082 0.40114 Eigenvalues --- 0.46035 0.51996 0.58048 0.63994 0.75368 Eigenvalues --- 0.76327 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D41 D4 1 -0.76363 -0.38161 0.13376 -0.13324 0.12826 D1 D35 D42 D11 A9 1 0.12414 -0.12108 -0.11685 -0.11188 0.10946 RFO step: Lambda0=9.557249004D-06 Lambda=-9.32502968D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01292976 RMS(Int)= 0.00011885 Iteration 2 RMS(Cart)= 0.00012370 RMS(Int)= 0.00003363 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62164 -0.00047 0.00000 0.00002 0.00001 2.62165 R2 2.66339 0.00124 0.00000 0.00151 0.00149 2.66488 R3 2.06049 0.00005 0.00000 0.00009 0.00009 2.06059 R4 2.79605 -0.00031 0.00000 -0.00041 -0.00040 2.79565 R5 2.06084 -0.00009 0.00000 -0.00019 -0.00019 2.06065 R6 4.39846 0.00003 0.00000 -0.00039 -0.00038 4.39808 R7 2.81109 -0.00036 0.00000 -0.00110 -0.00109 2.81000 R8 2.53482 -0.00023 0.00000 -0.00003 -0.00003 2.53480 R9 2.81135 -0.00044 0.00000 -0.00009 -0.00009 2.81126 R10 2.53254 -0.00024 0.00000 -0.00031 -0.00031 2.53223 R11 2.62979 0.00037 0.00000 0.00227 0.00226 2.63205 R12 2.06294 -0.00005 0.00000 0.00006 0.00006 2.06300 R13 3.64106 0.00042 0.00000 -0.01064 -0.01064 3.63041 R14 2.04967 0.00005 0.00000 -0.00035 -0.00035 2.04932 R15 2.78082 -0.00075 0.00000 -0.00008 -0.00006 2.78076 R16 2.69595 -0.00006 0.00000 -0.00033 -0.00033 2.69561 R17 2.04208 0.00002 0.00000 0.00000 0.00000 2.04208 R18 2.04378 0.00002 0.00000 0.00007 0.00007 2.04385 R19 2.04016 -0.00001 0.00000 -0.00001 -0.00001 2.04014 R20 2.04086 0.00000 0.00000 0.00012 0.00012 2.04098 A1 2.08915 -0.00003 0.00000 0.00031 0.00030 2.08945 A2 2.10332 -0.00003 0.00000 -0.00020 -0.00020 2.10312 A3 2.08311 0.00007 0.00000 0.00030 0.00030 2.08341 A4 2.08694 0.00004 0.00000 0.00100 0.00100 2.08794 A5 2.10128 -0.00009 0.00000 0.00071 0.00070 2.10198 A6 1.68394 0.00017 0.00000 -0.00331 -0.00335 1.68058 A7 2.03055 0.00009 0.00000 -0.00113 -0.00111 2.02943 A8 1.55257 -0.00052 0.00000 -0.00372 -0.00373 1.54884 A9 1.80826 0.00024 0.00000 0.00547 0.00551 1.81377 A10 2.01018 0.00019 0.00000 0.00116 0.00112 2.01130 A11 2.11857 0.00007 0.00000 0.00041 0.00043 2.11899 A12 2.15423 -0.00026 0.00000 -0.00147 -0.00145 2.15277 A13 2.01087 0.00024 0.00000 -0.00032 -0.00037 2.01050 A14 2.16596 -0.00018 0.00000 0.00006 0.00008 2.16604 A15 2.10625 -0.00006 0.00000 0.00028 0.00031 2.10656 A16 2.08910 -0.00012 0.00000 -0.00268 -0.00269 2.08641 A17 2.04680 -0.00008 0.00000 -0.00109 -0.00109 2.04571 A18 1.63661 -0.00038 0.00000 -0.00376 -0.00382 1.63279 A19 2.11103 0.00018 0.00000 0.00074 0.00068 2.11171 A20 1.65736 0.00052 0.00000 0.01524 0.01525 1.67261 A21 1.66932 -0.00008 0.00000 -0.00135 -0.00132 1.66800 A22 2.05986 -0.00031 0.00000 -0.00115 -0.00115 2.05871 A23 2.10138 0.00014 0.00000 0.00032 0.00031 2.10169 A24 2.11093 0.00014 0.00000 0.00033 0.00034 2.11127 A25 2.09884 -0.00040 0.00000 -0.00443 -0.00462 2.09422 A26 1.66190 0.00060 0.00000 0.00753 0.00742 1.66931 A27 1.81308 -0.00058 0.00000 -0.01478 -0.01474 1.79833 A28 2.27393 -0.00005 0.00000 0.00521 0.00523 2.27916 A29 2.15541 0.00002 0.00000 0.00021 0.00021 2.15562 A30 2.15434 -0.00005 0.00000 -0.00034 -0.00034 2.15400 A31 1.97343 0.00003 0.00000 0.00013 0.00013 1.97357 A32 2.15891 -0.00002 0.00000 -0.00007 -0.00007 2.15884 A33 2.15208 -0.00001 0.00000 -0.00019 -0.00019 2.15189 A34 1.97214 0.00003 0.00000 0.00027 0.00027 1.97241 D1 0.49574 -0.00021 0.00000 -0.00494 -0.00492 0.49081 D2 -3.03737 -0.00008 0.00000 -0.00350 -0.00347 -3.04084 D3 -1.11846 0.00029 0.00000 0.00113 0.00118 -1.11728 D4 -2.77895 -0.00016 0.00000 -0.00129 -0.00131 -2.78026 D5 -0.02887 -0.00003 0.00000 0.00014 0.00014 -0.02873 D6 1.89003 0.00034 0.00000 0.00478 0.00480 1.89483 D7 0.01987 0.00018 0.00000 0.00345 0.00344 0.02331 D8 3.00407 0.00002 0.00000 -0.00003 -0.00006 3.00400 D9 -2.99018 0.00013 0.00000 -0.00011 -0.00010 -2.99027 D10 -0.00597 -0.00003 0.00000 -0.00360 -0.00360 -0.00958 D11 -0.48761 0.00003 0.00000 0.01092 0.01092 -0.47669 D12 2.63245 0.00009 0.00000 0.01615 0.01617 2.64862 D13 3.03006 -0.00006 0.00000 0.00916 0.00915 3.03921 D14 -0.13306 0.00000 0.00000 0.01440 0.01440 -0.11866 D15 1.20296 -0.00007 0.00000 0.00504 0.00498 1.20794 D16 -1.96016 -0.00001 0.00000 0.01027 0.01023 -1.94993 D17 0.87493 0.00016 0.00000 0.01840 0.01847 0.89340 D18 -3.07401 0.00016 0.00000 0.02196 0.02198 -3.05203 D19 -1.21338 0.00018 0.00000 0.01798 0.01804 -1.19534 D20 1.12087 0.00017 0.00000 0.02155 0.02154 1.14241 D21 3.02978 0.00020 0.00000 0.01957 0.01961 3.04940 D22 -0.91916 0.00020 0.00000 0.02313 0.02312 -0.89604 D23 0.00361 -0.00007 0.00000 -0.01520 -0.01521 -0.01160 D24 3.12968 -0.00002 0.00000 -0.01388 -0.01388 3.11580 D25 -3.11596 -0.00013 0.00000 -0.02058 -0.02060 -3.13656 D26 0.01011 -0.00008 0.00000 -0.01926 -0.01927 -0.00916 D27 -3.12997 -0.00001 0.00000 -0.00225 -0.00225 -3.13222 D28 0.02300 -0.00004 0.00000 -0.00287 -0.00288 0.02012 D29 -0.01173 0.00006 0.00000 0.00347 0.00347 -0.00826 D30 3.14124 0.00004 0.00000 0.00284 0.00284 -3.13910 D31 0.49630 0.00009 0.00000 0.01445 0.01445 0.51076 D32 -2.92845 0.00003 0.00000 0.00305 0.00307 -2.92538 D33 -1.21226 -0.00027 0.00000 -0.00064 -0.00060 -1.21286 D34 -2.63035 0.00005 0.00000 0.01319 0.01317 -2.61717 D35 0.22809 -0.00002 0.00000 0.00178 0.00179 0.22988 D36 1.94428 -0.00032 0.00000 -0.00191 -0.00188 1.94239 D37 3.13489 -0.00001 0.00000 -0.00108 -0.00109 3.13380 D38 -0.00305 -0.00004 0.00000 -0.00226 -0.00227 -0.00532 D39 -0.02303 0.00004 0.00000 0.00030 0.00031 -0.02272 D40 3.12221 0.00002 0.00000 -0.00088 -0.00087 3.12134 D41 -0.52366 -0.00006 0.00000 -0.00808 -0.00807 -0.53173 D42 2.77623 0.00010 0.00000 -0.00457 -0.00454 2.77168 D43 2.91171 0.00005 0.00000 0.00408 0.00407 2.91578 D44 -0.07159 0.00021 0.00000 0.00759 0.00760 -0.06399 D45 1.17295 -0.00022 0.00000 -0.00395 -0.00404 1.16891 D46 -1.81035 -0.00006 0.00000 -0.00044 -0.00051 -1.81086 D47 0.94496 0.00016 0.00000 0.02805 0.02799 0.97295 D48 -1.15414 0.00027 0.00000 0.02934 0.02930 -1.12484 D49 3.00275 0.00001 0.00000 0.02622 0.02617 3.02893 D50 0.15726 -0.00021 0.00000 -0.02834 -0.02838 0.12889 D51 -1.81771 0.00005 0.00000 -0.01745 -0.01742 -1.83513 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.070101 0.001800 NO RMS Displacement 0.012924 0.001200 NO Predicted change in Energy=-4.225915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023055 1.357270 -1.538147 2 6 0 0.290859 -0.000679 -1.443794 3 6 0 -0.639976 -0.880004 -0.702884 4 6 0 -1.412651 -0.216093 0.380322 5 6 0 -1.123760 1.231026 0.568745 6 6 0 -0.713642 1.996904 -0.519920 7 1 0 0.477017 1.957360 -2.327334 8 1 0 0.937411 -0.488231 -2.174096 9 1 0 -1.507899 1.702866 1.475165 10 1 0 -0.821221 3.075996 -0.515197 11 8 0 0.640616 0.911359 1.258338 12 16 0 1.608229 0.131600 0.470272 13 8 0 2.073959 -1.206770 0.633483 14 6 0 -2.323691 -0.836650 1.142232 15 1 0 -2.874880 -0.346216 1.931797 16 1 0 -2.581164 -1.881222 1.031111 17 6 0 -0.775289 -2.177138 -1.016534 18 1 0 -1.448712 -2.849490 -0.506655 19 1 0 -0.212020 -2.659055 -1.802007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387317 0.000000 3 C 2.478441 1.479397 0.000000 4 C 2.866574 2.505145 1.486990 0.000000 5 C 2.402107 2.751101 2.511481 1.487654 0.000000 6 C 1.410191 2.419277 2.883661 2.489257 1.392823 7 H 1.090415 2.156203 3.455017 3.952992 3.387819 8 H 2.155540 1.090448 2.192282 3.481652 3.837635 9 H 3.397544 3.828566 3.488324 2.211370 1.091693 10 H 2.171002 3.400727 3.964595 3.462600 2.161105 11 O 2.898370 2.873267 2.948778 2.501594 1.921132 12 S 2.837039 2.327361 2.730213 3.042154 2.946557 13 O 3.936558 2.991519 3.042712 3.633453 4.021498 14 C 4.183890 3.771240 2.498245 1.339997 2.458456 15 H 4.831191 4.640680 3.495893 2.135912 2.722503 16 H 4.885783 4.232034 2.788796 2.135791 3.467549 17 C 3.660802 2.460934 1.341358 2.490609 3.774933 18 H 4.574593 3.466996 2.138091 2.778994 4.232338 19 H 4.031843 2.729133 2.134536 3.488860 4.645909 6 7 8 9 10 6 C 0.000000 7 H 2.164712 0.000000 8 H 3.411476 2.493262 0.000000 9 H 2.167410 4.296936 4.908926 0.000000 10 H 1.084452 2.494115 4.306791 2.513673 0.000000 11 O 2.484879 3.738707 3.718675 2.299916 3.157222 12 S 3.138618 3.526987 2.797654 3.631658 3.942442 13 O 4.400521 4.618266 3.112964 4.690854 5.295623 14 C 3.658420 5.261972 4.664141 2.688030 4.507027 15 H 4.021452 5.889132 5.604649 2.505172 4.681541 16 H 4.575280 5.946960 4.959248 3.767595 5.482926 17 C 4.203932 4.514481 2.669400 4.669016 5.277202 18 H 4.901839 5.488998 3.748264 4.965386 5.958624 19 H 4.855237 4.697023 2.484375 5.607631 5.909131 11 12 13 14 15 11 O 0.000000 12 S 1.471512 0.000000 13 O 2.632752 1.426456 0.000000 14 C 3.443275 4.104758 4.442425 0.000000 15 H 3.793911 4.739476 5.188177 1.080624 0.000000 16 H 4.269662 4.681560 4.720504 1.081559 1.803815 17 C 4.088844 3.636209 3.432547 2.975689 4.056256 18 H 4.650213 4.380202 4.050636 2.745166 3.774438 19 H 4.779181 4.032904 3.642313 4.055720 5.136278 16 17 18 19 16 H 0.000000 17 C 2.746197 0.000000 18 H 2.141194 1.079598 0.000000 19 H 3.774179 1.080040 1.801003 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218509 -1.284391 1.585101 2 6 0 0.269551 0.096103 1.457510 3 6 0 -0.777032 0.798219 0.682712 4 6 0 -1.418006 -0.006257 -0.391117 5 6 0 -0.900927 -1.393463 -0.537417 6 6 0 -0.391796 -2.057600 0.575985 7 1 0 0.749357 -1.785307 2.395217 8 1 0 0.819395 0.697822 2.181860 9 1 0 -1.191440 -1.942405 -1.435224 10 1 0 -0.327224 -3.139886 0.598915 11 8 0 0.801171 -0.815176 -1.215058 12 16 0 1.620867 0.127291 -0.437110 13 8 0 1.871487 1.518144 -0.630739 14 6 0 -2.403782 0.443065 -1.179753 15 1 0 -2.858097 -0.147839 -1.962172 16 1 0 -2.824958 1.436018 -1.099588 17 6 0 -1.120705 2.064814 0.959959 18 1 0 -1.884000 2.609137 0.424584 19 1 0 -0.653052 2.649126 1.738654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942127 1.1027130 0.9369257 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 349.5574314179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.002534 -0.004201 0.007658 Ang= 1.04 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) = 0.953711364122E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0003 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 0.000134708 -0.000363978 -0.000006759 2 6 -0.000145621 0.000319150 -0.000123624 3 6 0.000007621 0.000087239 0.000007028 4 6 0.000034283 0.000071167 -0.000005161 5 6 -0.000104445 0.000177621 -0.000344261 6 6 -0.000082400 -0.000173638 0.000380812 7 1 -0.000000405 -0.000001984 0.000001019 8 1 -0.000021276 -0.000016883 0.000027821 9 1 0.000040573 0.000004228 -0.000019265 10 1 0.000038259 -0.000004662 0.000020981 11 8 0.000149683 -0.000210772 -0.000148230 12 16 -0.000230671 0.000082657 0.000106059 13 8 0.000140862 0.000049636 0.000068481 14 6 0.000023549 -0.000000998 0.000049165 15 1 -0.000002674 0.000000420 -0.000001731 16 1 -0.000001714 -0.000002912 -0.000001746 17 6 0.000025954 -0.000015843 -0.000010389 18 1 -0.000007865 0.000000508 -0.000003390 19 1 0.000001581 -0.000000956 0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380812 RMS 0.000121584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377744 RMS 0.000066565 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01972 0.00078 0.00522 0.00942 0.01196 Eigenvalues --- 0.01468 0.01622 0.01722 0.01816 0.01930 Eigenvalues --- 0.01944 0.02158 0.02401 0.02703 0.02866 Eigenvalues --- 0.03926 0.04423 0.04459 0.05522 0.05788 Eigenvalues --- 0.06103 0.07556 0.08548 0.08590 0.10015 Eigenvalues --- 0.10375 0.10719 0.10729 0.10855 0.12779 Eigenvalues --- 0.14694 0.15152 0.17438 0.26018 0.26123 Eigenvalues --- 0.26825 0.26846 0.26940 0.27712 0.27925 Eigenvalues --- 0.28017 0.33441 0.35690 0.38053 0.40104 Eigenvalues --- 0.46043 0.51992 0.58043 0.63999 0.75367 Eigenvalues --- 0.76327 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D41 D4 1 -0.77398 -0.38472 0.13166 -0.13141 0.12538 D35 D42 D1 A9 D11 1 -0.12170 -0.11969 0.11783 0.11562 -0.10664 RFO step: Lambda0=7.462905794D-07 Lambda=-1.25309016D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01650698 RMS(Int)= 0.00010347 Iteration 2 RMS(Cart)= 0.00012756 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62165 -0.00035 0.00000 -0.00082 -0.00082 2.62083 R2 2.66488 0.00009 0.00000 -0.00038 -0.00036 2.66452 R3 2.06059 0.00000 0.00000 0.00004 0.00004 2.06062 R4 2.79565 -0.00005 0.00000 -0.00010 -0.00011 2.79554 R5 2.06065 -0.00002 0.00000 -0.00006 -0.00006 2.06059 R6 4.39808 0.00007 0.00000 0.00259 0.00260 4.40068 R7 2.81000 -0.00001 0.00000 0.00007 0.00004 2.81004 R8 2.53480 0.00002 0.00000 0.00018 0.00018 2.53498 R9 2.81126 -0.00010 0.00000 0.00023 0.00021 2.81147 R10 2.53223 0.00001 0.00000 -0.00018 -0.00018 2.53204 R11 2.63205 -0.00038 0.00000 -0.00032 -0.00031 2.63175 R12 2.06300 -0.00003 0.00000 0.00001 0.00001 2.06301 R13 3.63041 0.00000 0.00000 -0.00817 -0.00817 3.62224 R14 2.04932 -0.00001 0.00000 -0.00007 -0.00007 2.04925 R15 2.78076 -0.00025 0.00000 -0.00049 -0.00049 2.78027 R16 2.69561 0.00001 0.00000 -0.00106 -0.00106 2.69455 R17 2.04208 0.00000 0.00000 -0.00006 -0.00006 2.04203 R18 2.04385 0.00000 0.00000 -0.00009 -0.00009 2.04376 R19 2.04014 0.00000 0.00000 0.00002 0.00002 2.04017 R20 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 A1 2.08945 0.00001 0.00000 0.00004 0.00001 2.08947 A2 2.10312 -0.00001 0.00000 0.00003 0.00004 2.10316 A3 2.08341 0.00000 0.00000 -0.00012 -0.00011 2.08330 A4 2.08794 0.00000 0.00000 0.00182 0.00181 2.08975 A5 2.10198 0.00002 0.00000 0.00065 0.00066 2.10264 A6 1.68058 -0.00005 0.00000 -0.00249 -0.00250 1.67809 A7 2.02943 0.00000 0.00000 -0.00093 -0.00093 2.02850 A8 1.54884 0.00002 0.00000 -0.00088 -0.00088 1.54796 A9 1.81377 0.00000 0.00000 -0.00056 -0.00055 1.81323 A10 2.01130 -0.00001 0.00000 0.00074 0.00068 2.01198 A11 2.11899 -0.00002 0.00000 -0.00023 -0.00020 2.11879 A12 2.15277 0.00003 0.00000 -0.00049 -0.00046 2.15231 A13 2.01050 -0.00003 0.00000 -0.00116 -0.00121 2.00929 A14 2.16604 0.00004 0.00000 0.00075 0.00078 2.16682 A15 2.10656 0.00000 0.00000 0.00036 0.00039 2.10695 A16 2.08641 0.00004 0.00000 -0.00132 -0.00133 2.08508 A17 2.04571 0.00000 0.00000 0.00096 0.00096 2.04667 A18 1.63279 0.00000 0.00000 0.00063 0.00064 1.63343 A19 2.11171 -0.00002 0.00000 0.00016 0.00017 2.11188 A20 1.67261 -0.00007 0.00000 0.00155 0.00153 1.67414 A21 1.66800 0.00001 0.00000 -0.00153 -0.00151 1.66649 A22 2.05871 0.00003 0.00000 0.00013 0.00011 2.05882 A23 2.10169 -0.00001 0.00000 -0.00014 -0.00013 2.10156 A24 2.11127 -0.00001 0.00000 0.00008 0.00009 2.11136 A25 2.09422 0.00010 0.00000 0.00704 0.00699 2.10121 A26 1.66931 -0.00007 0.00000 -0.00420 -0.00426 1.66505 A27 1.79833 0.00017 0.00000 0.01205 0.01203 1.81036 A28 2.27916 0.00001 0.00000 0.00622 0.00622 2.28538 A29 2.15562 0.00000 0.00000 -0.00003 -0.00003 2.15559 A30 2.15400 0.00000 0.00000 0.00009 0.00009 2.15409 A31 1.97357 0.00000 0.00000 -0.00006 -0.00006 1.97350 A32 2.15884 0.00000 0.00000 -0.00005 -0.00005 2.15879 A33 2.15189 0.00000 0.00000 0.00017 0.00017 2.15206 A34 1.97241 0.00000 0.00000 -0.00012 -0.00012 1.97229 D1 0.49081 -0.00002 0.00000 -0.00234 -0.00234 0.48847 D2 -3.04084 0.00001 0.00000 0.00198 0.00198 -3.03886 D3 -1.11728 -0.00002 0.00000 -0.00013 -0.00012 -1.11740 D4 -2.78026 -0.00002 0.00000 -0.00284 -0.00285 -2.78311 D5 -0.02873 0.00000 0.00000 0.00148 0.00147 -0.02726 D6 1.89483 -0.00002 0.00000 -0.00064 -0.00063 1.89420 D7 0.02331 -0.00002 0.00000 -0.00461 -0.00461 0.01870 D8 3.00400 -0.00002 0.00000 -0.00416 -0.00416 2.99984 D9 -2.99027 -0.00002 0.00000 -0.00412 -0.00412 -2.99439 D10 -0.00958 -0.00002 0.00000 -0.00367 -0.00367 -0.01325 D11 -0.47669 0.00003 0.00000 0.01551 0.01551 -0.46118 D12 2.64862 0.00004 0.00000 0.01724 0.01724 2.66586 D13 3.03921 0.00000 0.00000 0.01105 0.01105 3.05026 D14 -0.11866 0.00001 0.00000 0.01278 0.01278 -0.10588 D15 1.20794 -0.00001 0.00000 0.01222 0.01220 1.22014 D16 -1.94993 0.00000 0.00000 0.01395 0.01394 -1.93600 D17 0.89340 0.00000 0.00000 0.01284 0.01280 0.90620 D18 -3.05203 0.00005 0.00000 0.02220 0.02218 -3.02985 D19 -1.19534 0.00000 0.00000 0.01120 0.01117 -1.18417 D20 1.14241 0.00005 0.00000 0.02055 0.02055 1.16296 D21 3.04940 0.00000 0.00000 0.01245 0.01243 3.06183 D22 -0.89604 0.00005 0.00000 0.02181 0.02181 -0.87423 D23 -0.01160 0.00001 0.00000 -0.02059 -0.02058 -0.03219 D24 3.11580 0.00002 0.00000 -0.02421 -0.02420 3.09160 D25 -3.13656 0.00001 0.00000 -0.02236 -0.02236 3.12427 D26 -0.00916 0.00002 0.00000 -0.02598 -0.02597 -0.03513 D27 -3.13222 0.00000 0.00000 -0.00139 -0.00140 -3.13362 D28 0.02012 0.00000 0.00000 -0.00177 -0.00177 0.01835 D29 -0.00826 0.00001 0.00000 0.00049 0.00049 -0.00777 D30 -3.13910 0.00001 0.00000 0.00012 0.00012 -3.13898 D31 0.51076 -0.00005 0.00000 0.01452 0.01452 0.52528 D32 -2.92538 0.00001 0.00000 0.01381 0.01382 -2.91156 D33 -1.21286 0.00002 0.00000 0.01255 0.01258 -1.20028 D34 -2.61717 -0.00006 0.00000 0.01800 0.01799 -2.59918 D35 0.22988 0.00000 0.00000 0.01729 0.01729 0.24717 D36 1.94239 0.00002 0.00000 0.01603 0.01605 1.95845 D37 3.13380 0.00000 0.00000 0.00092 0.00092 3.13472 D38 -0.00532 -0.00001 0.00000 0.00042 0.00042 -0.00490 D39 -0.02272 0.00001 0.00000 -0.00290 -0.00290 -0.02562 D40 3.12134 0.00000 0.00000 -0.00340 -0.00340 3.11794 D41 -0.53173 0.00004 0.00000 -0.00148 -0.00148 -0.53321 D42 2.77168 0.00004 0.00000 -0.00191 -0.00190 2.76978 D43 2.91578 -0.00002 0.00000 -0.00087 -0.00087 2.91491 D44 -0.06399 -0.00002 0.00000 -0.00130 -0.00130 -0.06529 D45 1.16891 0.00001 0.00000 -0.00006 -0.00008 1.16884 D46 -1.81086 0.00001 0.00000 -0.00050 -0.00050 -1.81136 D47 0.97295 0.00002 0.00000 0.01469 0.01470 0.98765 D48 -1.12484 -0.00001 0.00000 0.01573 0.01575 -1.10909 D49 3.02893 0.00002 0.00000 0.01557 0.01558 3.04451 D50 0.12889 0.00000 0.00000 -0.01681 -0.01683 0.11205 D51 -1.83513 -0.00017 0.00000 -0.03243 -0.03245 -1.86758 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.075308 0.001800 NO RMS Displacement 0.016510 0.001200 NO Predicted change in Energy=-5.943530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017279 1.358040 -1.536673 2 6 0 0.282947 -0.000209 -1.447074 3 6 0 -0.641047 -0.880783 -0.699237 4 6 0 -1.418210 -0.215518 0.379950 5 6 0 -1.119107 1.228705 0.575425 6 6 0 -0.710556 1.996988 -0.511924 7 1 0 0.467021 1.958974 -2.327659 8 1 0 0.924533 -0.487812 -2.181659 9 1 0 -1.495240 1.698528 1.486247 10 1 0 -0.812584 3.076551 -0.502229 11 8 0 0.641963 0.895590 1.254998 12 16 0 1.614813 0.131387 0.458663 13 8 0 2.113810 -1.195165 0.614965 14 6 0 -2.343296 -0.830442 1.129227 15 1 0 -2.897833 -0.338205 1.915278 16 1 0 -2.610346 -1.871683 1.010191 17 6 0 -0.765649 -2.181578 -1.002397 18 1 0 -1.432898 -2.855479 -0.486458 19 1 0 -0.199361 -2.665058 -1.784736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386884 0.000000 3 C 2.479319 1.479336 0.000000 4 C 2.865337 2.505655 1.487011 0.000000 5 C 2.401887 2.750725 2.510626 1.487767 0.000000 6 C 1.410003 2.418749 2.884698 2.488252 1.392660 7 H 1.090435 2.155855 3.455979 3.951412 3.387772 8 H 2.155525 1.090415 2.191585 3.482015 3.837240 9 H 3.397306 3.827797 3.486951 2.212103 1.091699 10 H 2.170720 3.399907 3.965945 3.461609 2.160979 11 O 2.897847 2.869241 2.936094 2.498916 1.916808 12 S 2.835165 2.328738 2.730225 3.053812 2.948230 13 O 3.942569 3.005326 3.068420 3.672888 4.040849 14 C 4.179568 3.771441 2.498693 1.339900 2.458743 15 H 4.826085 4.640799 3.496164 2.135783 2.722917 16 H 4.880783 4.232223 2.789653 2.135715 3.467740 17 C 3.664331 2.460825 1.341454 2.490403 3.774186 18 H 4.578177 3.466911 2.138160 2.778538 4.231621 19 H 4.036556 2.729113 2.134721 3.488797 4.645178 6 7 8 9 10 6 C 0.000000 7 H 2.164492 0.000000 8 H 3.411123 2.493470 0.000000 9 H 2.167370 4.296997 4.908046 0.000000 10 H 1.084416 2.493705 4.306128 2.513763 0.000000 11 O 2.482820 3.741233 3.715409 2.294738 3.155969 12 S 3.135259 3.524357 2.798428 3.631018 3.935678 13 O 4.408714 4.617309 3.120231 4.707211 5.297118 14 C 3.654255 5.256309 4.664554 2.691162 4.502146 15 H 4.016045 5.882329 5.605155 2.509904 4.674737 16 H 4.570848 5.940148 4.959675 3.770478 5.477625 17 C 4.207613 4.518845 2.667624 4.666998 5.282072 18 H 4.906003 5.493511 3.746603 4.963308 5.964395 19 H 4.859634 4.703243 2.482153 5.605311 5.914975 11 12 13 14 15 11 O 0.000000 12 S 1.471255 0.000000 13 O 2.635761 1.425892 0.000000 14 C 3.450620 4.128123 4.501476 0.000000 15 H 3.806360 4.765104 5.248024 1.080595 0.000000 16 H 4.277294 4.708338 4.788688 1.081512 1.803715 17 C 4.067698 3.626446 3.446761 2.976299 4.056730 18 H 4.626903 4.370717 4.068035 2.745913 3.775055 19 H 4.756682 4.017981 3.642789 4.056285 5.136740 16 17 18 19 16 H 0.000000 17 C 2.747626 0.000000 18 H 2.143407 1.079609 0.000000 19 H 3.775435 1.080041 1.800944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187824 -1.285510 1.584811 2 6 0 0.269095 0.092997 1.456117 3 6 0 -0.757959 0.819010 0.677336 4 6 0 -1.428363 0.024173 -0.385677 5 6 0 -0.935784 -1.371580 -0.536311 6 6 0 -0.437755 -2.046059 0.575690 7 1 0 0.706921 -1.797241 2.395809 8 1 0 0.832303 0.683642 2.179263 9 1 0 -1.236708 -1.913918 -1.434710 10 1 0 -0.393460 -3.129347 0.597695 11 8 0 0.770719 -0.823858 -1.216015 12 16 0 1.624357 0.087186 -0.437623 13 8 0 1.941714 1.463828 -0.630783 14 6 0 -2.420732 0.486885 -1.157969 15 1 0 -2.896581 -0.098101 -1.931949 16 1 0 -2.826597 1.485619 -1.071530 17 6 0 -1.059339 2.099338 0.940830 18 1 0 -1.806351 2.661958 0.401399 19 1 0 -0.570632 2.677128 1.711423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3016381 1.0963915 0.9310786 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 349.4220521158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.001346 -0.001386 0.012582 Ang= 1.46 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) = 0.954795318779E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0003 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 0.000110577 -0.000076622 -0.000196781 2 6 0.000092946 -0.000243043 0.000004346 3 6 0.000039537 -0.000031606 -0.000012465 4 6 -0.000007427 0.000085288 -0.000154820 5 6 -0.000062392 -0.000089147 0.000029747 6 6 -0.000193625 0.000175562 0.000086992 7 1 0.000003425 -0.000006895 -0.000014733 8 1 -0.000024697 0.000039653 -0.000073775 9 1 -0.000096821 -0.000036967 -0.000038226 10 1 -0.000000004 0.000014499 0.000008353 11 8 0.000555629 -0.000052444 0.000112655 12 16 -0.000186884 0.000209804 0.000357319 13 8 -0.000300181 0.000029936 -0.000185759 14 6 0.000090611 -0.000028582 0.000074759 15 1 -0.000003612 0.000003660 -0.000001185 16 1 0.000002875 -0.000002514 0.000003876 17 6 -0.000016140 0.000011095 0.000008481 18 1 -0.000001976 -0.000001394 -0.000000357 19 1 -0.000001841 -0.000000285 -0.000008428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555629 RMS 0.000128354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429822 RMS 0.000093152 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02250 0.00129 0.00534 0.00941 0.01224 Eigenvalues --- 0.01470 0.01622 0.01737 0.01818 0.01930 Eigenvalues --- 0.01997 0.02167 0.02403 0.02712 0.02927 Eigenvalues --- 0.03958 0.04426 0.04463 0.05579 0.05837 Eigenvalues --- 0.06130 0.07557 0.08548 0.08590 0.10017 Eigenvalues --- 0.10372 0.10720 0.10729 0.10855 0.12778 Eigenvalues --- 0.14682 0.15152 0.17438 0.26016 0.26124 Eigenvalues --- 0.26824 0.26846 0.26940 0.27712 0.27925 Eigenvalues --- 0.28016 0.33442 0.35688 0.38039 0.40100 Eigenvalues --- 0.46045 0.51998 0.58038 0.63993 0.75366 Eigenvalues --- 0.76323 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D41 D4 1 -0.76965 -0.39286 -0.13190 -0.12808 0.12539 D31 D42 A9 D1 D11 1 0.12127 -0.11870 0.11709 0.11620 -0.11239 RFO step: Lambda0=1.884572976D-06 Lambda=-2.68398506D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625205 RMS(Int)= 0.00007296 Iteration 2 RMS(Cart)= 0.00010746 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62083 0.00005 0.00000 0.00062 0.00062 2.62146 R2 2.66452 0.00027 0.00000 0.00005 0.00007 2.66459 R3 2.06062 0.00001 0.00000 -0.00002 -0.00002 2.06060 R4 2.79554 -0.00006 0.00000 0.00014 0.00013 2.79567 R5 2.06059 0.00002 0.00000 0.00003 0.00003 2.06061 R6 4.40068 -0.00004 0.00000 -0.00477 -0.00477 4.39591 R7 2.81004 -0.00003 0.00000 -0.00004 -0.00006 2.80999 R8 2.53498 -0.00001 0.00000 -0.00015 -0.00015 2.53483 R9 2.81147 -0.00003 0.00000 -0.00021 -0.00022 2.81126 R10 2.53204 -0.00001 0.00000 0.00017 0.00017 2.53222 R11 2.63175 0.00009 0.00000 0.00028 0.00029 2.63204 R12 2.06301 -0.00001 0.00000 0.00003 0.00003 2.06304 R13 3.62224 0.00030 0.00000 0.00188 0.00188 3.62412 R14 2.04925 0.00001 0.00000 0.00005 0.00005 2.04930 R15 2.78027 -0.00030 0.00000 0.00052 0.00052 2.78079 R16 2.69455 -0.00015 0.00000 0.00081 0.00081 2.69536 R17 2.04203 0.00000 0.00000 0.00005 0.00005 2.04208 R18 2.04376 0.00000 0.00000 0.00010 0.00010 2.04386 R19 2.04017 0.00000 0.00000 -0.00002 -0.00002 2.04015 R20 2.04098 0.00001 0.00000 -0.00002 -0.00002 2.04096 A1 2.08947 -0.00003 0.00000 -0.00014 -0.00016 2.08931 A2 2.10316 0.00001 0.00000 -0.00001 0.00000 2.10317 A3 2.08330 0.00002 0.00000 0.00021 0.00022 2.08352 A4 2.08975 0.00004 0.00000 -0.00188 -0.00190 2.08785 A5 2.10264 -0.00004 0.00000 -0.00048 -0.00048 2.10217 A6 1.67809 0.00000 0.00000 0.00179 0.00179 1.67987 A7 2.02850 0.00000 0.00000 0.00058 0.00058 2.02908 A8 1.54796 -0.00012 0.00000 0.00191 0.00191 1.54987 A9 1.81323 0.00011 0.00000 0.00095 0.00095 1.81418 A10 2.01198 -0.00001 0.00000 -0.00048 -0.00054 2.01144 A11 2.11879 0.00002 0.00000 0.00000 0.00003 2.11882 A12 2.15231 -0.00001 0.00000 0.00046 0.00049 2.15280 A13 2.00929 0.00009 0.00000 0.00087 0.00081 2.01010 A14 2.16682 -0.00005 0.00000 -0.00057 -0.00055 2.16627 A15 2.10695 -0.00005 0.00000 -0.00022 -0.00020 2.10675 A16 2.08508 -0.00004 0.00000 0.00165 0.00163 2.08672 A17 2.04667 -0.00001 0.00000 -0.00090 -0.00089 2.04578 A18 1.63343 -0.00006 0.00000 -0.00145 -0.00145 1.63198 A19 2.11188 0.00003 0.00000 -0.00055 -0.00054 2.11135 A20 1.67414 0.00013 0.00000 -0.00115 -0.00116 1.67298 A21 1.66649 -0.00003 0.00000 0.00191 0.00192 1.66840 A22 2.05882 -0.00005 0.00000 -0.00006 -0.00008 2.05874 A23 2.10156 0.00004 0.00000 0.00013 0.00014 2.10170 A24 2.11136 0.00001 0.00000 -0.00017 -0.00016 2.11120 A25 2.10121 -0.00027 0.00000 -0.00479 -0.00482 2.09638 A26 1.66505 0.00031 0.00000 0.00322 0.00318 1.66824 A27 1.81036 -0.00043 0.00000 -0.00788 -0.00788 1.80248 A28 2.28538 -0.00002 0.00000 -0.00453 -0.00453 2.28085 A29 2.15559 0.00000 0.00000 0.00002 0.00002 2.15562 A30 2.15409 0.00000 0.00000 -0.00009 -0.00009 2.15400 A31 1.97350 0.00000 0.00000 0.00007 0.00007 1.97357 A32 2.15879 0.00000 0.00000 0.00003 0.00003 2.15883 A33 2.15206 0.00000 0.00000 -0.00012 -0.00012 2.15194 A34 1.97229 0.00000 0.00000 0.00009 0.00009 1.97238 D1 0.48847 -0.00003 0.00000 0.00317 0.00317 0.49164 D2 -3.03886 -0.00001 0.00000 -0.00200 -0.00200 -3.04086 D3 -1.11740 0.00011 0.00000 0.00017 0.00018 -1.11722 D4 -2.78311 -0.00002 0.00000 0.00378 0.00377 -2.77934 D5 -0.02726 -0.00001 0.00000 -0.00140 -0.00140 -0.02865 D6 1.89420 0.00012 0.00000 0.00077 0.00078 1.89498 D7 0.01870 0.00004 0.00000 0.00391 0.00392 0.02261 D8 2.99984 0.00003 0.00000 0.00322 0.00322 3.00306 D9 -2.99439 0.00004 0.00000 0.00333 0.00333 -2.99106 D10 -0.01325 0.00003 0.00000 0.00264 0.00264 -0.01061 D11 -0.46118 -0.00001 0.00000 -0.01628 -0.01628 -0.47746 D12 2.66586 0.00000 0.00000 -0.01792 -0.01791 2.64795 D13 3.05026 -0.00001 0.00000 -0.01112 -0.01112 3.03914 D14 -0.10588 0.00000 0.00000 -0.01276 -0.01276 -0.11863 D15 1.22014 -0.00007 0.00000 -0.01320 -0.01321 1.20693 D16 -1.93600 -0.00006 0.00000 -0.01484 -0.01485 -1.95084 D17 0.90620 -0.00001 0.00000 -0.00979 -0.00980 0.89640 D18 -3.02985 -0.00005 0.00000 -0.01628 -0.01629 -3.04615 D19 -1.18417 -0.00003 0.00000 -0.00817 -0.00817 -1.19234 D20 1.16296 -0.00007 0.00000 -0.01467 -0.01466 1.14831 D21 3.06183 -0.00001 0.00000 -0.00937 -0.00937 3.05245 D22 -0.87423 -0.00006 0.00000 -0.01587 -0.01587 -0.89009 D23 -0.03219 -0.00001 0.00000 0.02109 0.02110 -0.01109 D24 3.09160 0.00002 0.00000 0.02636 0.02636 3.11797 D25 3.12427 -0.00002 0.00000 0.02277 0.02277 -3.13615 D26 -0.03513 0.00001 0.00000 0.02804 0.02804 -0.00709 D27 -3.13362 0.00000 0.00000 0.00187 0.00187 -3.13175 D28 0.01835 -0.00001 0.00000 0.00183 0.00183 0.02019 D29 -0.00777 0.00001 0.00000 0.00009 0.00009 -0.00768 D30 -3.13898 0.00000 0.00000 0.00005 0.00005 -3.13893 D31 0.52528 0.00002 0.00000 -0.01486 -0.01486 0.51042 D32 -2.91156 -0.00003 0.00000 -0.01421 -0.01421 -2.92577 D33 -1.20028 -0.00009 0.00000 -0.01294 -0.01292 -1.21321 D34 -2.59918 -0.00001 0.00000 -0.01992 -0.01993 -2.61910 D35 0.24717 -0.00006 0.00000 -0.01927 -0.01927 0.22790 D36 1.95845 -0.00012 0.00000 -0.01800 -0.01799 1.94046 D37 3.13472 -0.00001 0.00000 -0.00132 -0.00132 3.13340 D38 -0.00490 -0.00001 0.00000 -0.00112 -0.00112 -0.00601 D39 -0.02562 0.00002 0.00000 0.00423 0.00423 -0.02139 D40 3.11794 0.00002 0.00000 0.00444 0.00444 3.12238 D41 -0.53321 0.00000 0.00000 0.00180 0.00181 -0.53140 D42 2.76978 0.00000 0.00000 0.00247 0.00248 2.77226 D43 2.91491 0.00006 0.00000 0.00117 0.00117 2.91608 D44 -0.06529 0.00006 0.00000 0.00184 0.00184 -0.06344 D45 1.16884 0.00000 0.00000 -0.00025 -0.00026 1.16858 D46 -1.81136 0.00001 0.00000 0.00042 0.00041 -1.81095 D47 0.98765 -0.00003 0.00000 -0.01096 -0.01097 0.97668 D48 -1.10909 0.00000 0.00000 -0.01226 -0.01225 -1.12134 D49 3.04451 -0.00005 0.00000 -0.01185 -0.01184 3.03266 D50 0.11205 -0.00001 0.00000 0.01319 0.01318 0.12523 D51 -1.86758 0.00030 0.00000 0.02327 0.02327 -1.84431 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.059253 0.001800 NO RMS Displacement 0.016263 0.001200 NO Predicted change in Energy=-1.258186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023681 1.356775 -1.537892 2 6 0 0.290973 -0.001152 -1.443265 3 6 0 -0.640882 -0.880070 -0.703134 4 6 0 -1.413641 -0.216194 0.380021 5 6 0 -1.123974 1.230771 0.568425 6 6 0 -0.712824 1.996611 -0.519864 7 1 0 0.477844 1.956579 -2.327192 8 1 0 0.937371 -0.489244 -2.173316 9 1 0 -1.508301 1.703033 1.474569 10 1 0 -0.819366 3.075795 -0.514724 11 8 0 0.636586 0.909155 1.257591 12 16 0 1.607230 0.132579 0.470072 13 8 0 2.082455 -1.202143 0.634614 14 6 0 -2.323808 -0.836839 1.142894 15 1 0 -2.874688 -0.346288 1.932601 16 1 0 -2.581001 -1.881543 1.032314 17 6 0 -0.776805 -2.176991 -1.017471 18 1 0 -1.451233 -2.849063 -0.508546 19 1 0 -0.213377 -2.658937 -1.802798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387215 0.000000 3 C 2.478294 1.479407 0.000000 4 C 2.866796 2.505259 1.486981 0.000000 5 C 2.401991 2.750747 2.511154 1.487653 0.000000 6 C 1.410039 2.418953 2.883411 2.489466 1.392813 7 H 1.090423 2.156144 3.454807 3.953184 3.387804 8 H 2.155546 1.090430 2.192045 3.481572 3.837283 9 H 3.397320 3.828236 3.488156 2.211431 1.091712 10 H 2.170859 3.400388 3.964369 3.462791 2.161044 11 O 2.896678 2.871016 2.945793 2.497994 1.917800 12 S 2.835173 2.326215 2.730546 3.042272 2.945365 13 O 3.937816 2.994891 3.051207 3.641374 4.025498 14 C 4.184407 3.771428 2.498385 1.339992 2.458583 15 H 4.831696 4.640797 3.495985 2.135904 2.722699 16 H 4.886413 4.232327 2.789048 2.135791 3.467653 17 C 3.660481 2.460839 1.341375 2.490636 3.774710 18 H 4.574276 3.466927 2.138099 2.779022 4.232259 19 H 4.031416 2.729002 2.134570 3.488886 4.645613 6 7 8 9 10 6 C 0.000000 7 H 2.164654 0.000000 8 H 3.411234 2.493370 0.000000 9 H 2.167195 4.296795 4.908610 0.000000 10 H 1.084443 2.494080 4.306570 2.513244 0.000000 11 O 2.482501 3.738043 3.717137 2.297360 3.155190 12 S 3.136437 3.525220 2.796940 3.630685 3.939633 13 O 4.402093 4.617856 3.115111 4.694582 5.295497 14 C 3.659026 5.262503 4.664050 2.688124 4.507743 15 H 4.022116 5.889695 5.604532 2.505299 4.682350 16 H 4.575961 5.947604 4.959183 3.767686 5.483784 17 C 4.203648 4.513969 2.668871 4.669040 5.276962 18 H 4.901625 5.488443 3.747751 4.965640 5.958459 19 H 4.854842 4.696356 2.483762 5.607561 5.908765 11 12 13 14 15 11 O 0.000000 12 S 1.471532 0.000000 13 O 2.633669 1.426322 0.000000 14 C 3.438835 4.104330 4.450499 0.000000 15 H 3.789568 4.738766 5.195241 1.080623 0.000000 16 H 4.265163 4.681248 4.729436 1.081565 1.803823 17 C 4.086304 3.637378 3.443121 2.975970 4.056539 18 H 4.647842 4.382018 4.062772 2.745485 3.774825 19 H 4.776996 4.033994 3.651584 4.055991 5.136548 16 17 18 19 16 H 0.000000 17 C 2.746639 0.000000 18 H 2.141662 1.079601 0.000000 19 H 3.774631 1.080029 1.800979 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217851 -1.283018 1.585404 2 6 0 0.269460 0.097270 1.456918 3 6 0 -0.777483 0.799295 0.682505 4 6 0 -1.419080 -0.005150 -0.390964 5 6 0 -0.902308 -1.392542 -0.536579 6 6 0 -0.392749 -2.056377 0.576795 7 1 0 0.748407 -1.783660 2.395891 8 1 0 0.819475 0.699396 2.180773 9 1 0 -1.193296 -1.942102 -1.433877 10 1 0 -0.327961 -3.138638 0.599812 11 8 0 0.796200 -0.814525 -1.214019 12 16 0 1.620061 0.124985 -0.436857 13 8 0 1.881728 1.513424 -0.632213 14 6 0 -2.403589 0.444772 -1.180831 15 1 0 -2.857972 -0.146205 -1.963154 16 1 0 -2.823749 1.438243 -1.101684 17 6 0 -1.120789 2.065987 0.959843 18 1 0 -1.884591 2.610242 0.425116 19 1 0 -0.652594 2.650340 1.738167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951471 1.1016008 0.9366176 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 349.5540304098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.001080 0.001405 -0.011945 Ang= -1.38 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) = 0.953554119531E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0003 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 -0.000006396 0.000023628 -0.000004159 2 6 0.000025385 -0.000027633 0.000003950 3 6 -0.000006297 -0.000004171 -0.000006727 4 6 -0.000035229 -0.000015468 -0.000018101 5 6 0.000031261 -0.000009333 0.000036687 6 6 -0.000005284 0.000022276 -0.000050028 7 1 0.000001071 -0.000000620 0.000000580 8 1 -0.000007345 -0.000005331 -0.000008394 9 1 -0.000019514 0.000004648 -0.000004417 10 1 -0.000001974 0.000000685 0.000000770 11 8 0.000064605 -0.000009280 0.000060070 12 16 -0.000043129 0.000016815 0.000001582 13 8 -0.000010349 0.000006952 -0.000020863 14 6 0.000002556 -0.000002962 -0.000004081 15 1 -0.000000242 0.000000512 -0.000000983 16 1 0.000001215 0.000000609 0.000001445 17 6 0.000010125 -0.000001408 0.000014242 18 1 -0.000000079 0.000000182 0.000000003 19 1 -0.000000381 -0.000000103 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064605 RMS 0.000019158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049884 RMS 0.000012418 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02337 0.00193 0.00359 0.00940 0.01339 Eigenvalues --- 0.01474 0.01623 0.01733 0.01820 0.01930 Eigenvalues --- 0.01988 0.02203 0.02405 0.02735 0.03044 Eigenvalues --- 0.04017 0.04430 0.04474 0.05703 0.06020 Eigenvalues --- 0.06241 0.07566 0.08548 0.08590 0.10016 Eigenvalues --- 0.10372 0.10720 0.10730 0.10855 0.12794 Eigenvalues --- 0.14698 0.15154 0.17437 0.26019 0.26127 Eigenvalues --- 0.26825 0.26846 0.26940 0.27712 0.27925 Eigenvalues --- 0.28016 0.33454 0.35696 0.38020 0.40102 Eigenvalues --- 0.46052 0.52006 0.58064 0.64048 0.75367 Eigenvalues --- 0.76325 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D41 D31 1 -0.75689 -0.40061 -0.13385 -0.13312 0.13157 D42 D4 A9 D1 D14 1 -0.12608 0.12557 0.12054 0.11556 0.10648 RFO step: Lambda0=6.406293286D-09 Lambda=-3.79120150D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126452 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62146 0.00002 0.00000 0.00010 0.00010 2.62156 R2 2.66459 0.00000 0.00000 -0.00009 -0.00009 2.66450 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00000 0.00000 0.00002 0.00002 2.79570 R5 2.06061 0.00000 0.00000 0.00004 0.00004 2.06065 R6 4.39591 -0.00001 0.00000 -0.00102 -0.00102 4.39488 R7 2.80999 0.00000 0.00000 -0.00002 -0.00002 2.80996 R8 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R9 2.81126 0.00003 0.00000 0.00008 0.00008 2.81134 R10 2.53222 0.00000 0.00000 -0.00002 -0.00002 2.53220 R11 2.63204 0.00005 0.00000 0.00017 0.00017 2.63220 R12 2.06304 0.00001 0.00000 0.00001 0.00001 2.06305 R13 3.62412 0.00005 0.00000 0.00041 0.00041 3.62453 R14 2.04930 0.00000 0.00000 0.00000 0.00000 2.04930 R15 2.78079 -0.00001 0.00000 -0.00001 -0.00001 2.78078 R16 2.69536 -0.00001 0.00000 -0.00005 -0.00005 2.69531 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R20 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 A1 2.08931 0.00000 0.00000 -0.00006 -0.00006 2.08924 A2 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10314 A3 2.08352 0.00000 0.00000 0.00008 0.00008 2.08360 A4 2.08785 0.00001 0.00000 0.00006 0.00006 2.08791 A5 2.10217 0.00000 0.00000 0.00001 0.00001 2.10218 A6 1.67987 0.00000 0.00000 -0.00019 -0.00019 1.67968 A7 2.02908 0.00000 0.00000 -0.00016 -0.00016 2.02892 A8 1.54987 -0.00001 0.00000 0.00012 0.00012 1.54999 A9 1.81418 0.00001 0.00000 0.00032 0.00032 1.81449 A10 2.01144 0.00000 0.00000 0.00002 0.00002 2.01146 A11 2.11882 0.00000 0.00000 0.00002 0.00002 2.11884 A12 2.15280 0.00000 0.00000 -0.00003 -0.00003 2.15277 A13 2.01010 0.00000 0.00000 -0.00007 -0.00007 2.01003 A14 2.16627 0.00000 0.00000 0.00004 0.00004 2.16631 A15 2.10675 0.00000 0.00000 0.00003 0.00003 2.10678 A16 2.08672 -0.00001 0.00000 -0.00026 -0.00026 2.08646 A17 2.04578 0.00000 0.00000 0.00001 0.00001 2.04580 A18 1.63198 0.00001 0.00000 0.00026 0.00026 1.63224 A19 2.11135 0.00000 0.00000 -0.00007 -0.00007 2.11128 A20 1.67298 0.00002 0.00000 0.00061 0.00061 1.67358 A21 1.66840 0.00000 0.00000 0.00017 0.00017 1.66858 A22 2.05874 0.00000 0.00000 0.00001 0.00001 2.05875 A23 2.10170 0.00000 0.00000 0.00007 0.00007 2.10177 A24 2.11120 0.00000 0.00000 -0.00007 -0.00007 2.11113 A25 2.09638 -0.00005 0.00000 -0.00086 -0.00086 2.09552 A26 1.66824 0.00005 0.00000 0.00090 0.00090 1.66914 A27 1.80248 -0.00004 0.00000 -0.00107 -0.00107 1.80141 A28 2.28085 0.00000 0.00000 0.00049 0.00049 2.28134 A29 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A30 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A32 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A33 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 0.49164 0.00000 0.00000 0.00020 0.00020 0.49184 D2 -3.04086 0.00000 0.00000 -0.00010 -0.00010 -3.04096 D3 -1.11722 0.00001 0.00000 0.00016 0.00016 -1.11706 D4 -2.77934 0.00000 0.00000 0.00016 0.00016 -2.77918 D5 -0.02865 0.00000 0.00000 -0.00013 -0.00013 -0.02879 D6 1.89498 0.00001 0.00000 0.00012 0.00012 1.89511 D7 0.02261 0.00001 0.00000 -0.00036 -0.00036 0.02226 D8 3.00306 0.00000 0.00000 -0.00028 -0.00028 3.00278 D9 -2.99106 0.00001 0.00000 -0.00031 -0.00031 -2.99137 D10 -0.01061 0.00001 0.00000 -0.00023 -0.00023 -0.01084 D11 -0.47746 0.00000 0.00000 0.00081 0.00081 -0.47665 D12 2.64795 0.00000 0.00000 0.00120 0.00120 2.64915 D13 3.03914 0.00000 0.00000 0.00106 0.00106 3.04020 D14 -0.11863 0.00000 0.00000 0.00144 0.00144 -0.11719 D15 1.20693 0.00000 0.00000 0.00066 0.00066 1.20759 D16 -1.95084 0.00000 0.00000 0.00105 0.00105 -1.94980 D17 0.89640 0.00000 0.00000 0.00126 0.00126 0.89766 D18 -3.04615 0.00001 0.00000 0.00178 0.00178 -3.04436 D19 -1.19234 0.00000 0.00000 0.00119 0.00120 -1.19114 D20 1.14831 0.00000 0.00000 0.00172 0.00172 1.15002 D21 3.05245 0.00000 0.00000 0.00130 0.00130 3.05375 D22 -0.89009 0.00001 0.00000 0.00182 0.00182 -0.88827 D23 -0.01109 -0.00001 0.00000 -0.00156 -0.00156 -0.01265 D24 3.11797 -0.00001 0.00000 -0.00136 -0.00136 3.11660 D25 -3.13615 -0.00001 0.00000 -0.00196 -0.00196 -3.13810 D26 -0.00709 -0.00001 0.00000 -0.00176 -0.00176 -0.00885 D27 -3.13175 0.00000 0.00000 -0.00019 -0.00019 -3.13194 D28 0.02019 0.00000 0.00000 -0.00023 -0.00023 0.01996 D29 -0.00768 0.00000 0.00000 0.00022 0.00022 -0.00746 D30 -3.13893 0.00000 0.00000 0.00019 0.00019 -3.13874 D31 0.51042 0.00001 0.00000 0.00143 0.00143 0.51184 D32 -2.92577 -0.00001 0.00000 0.00028 0.00028 -2.92549 D33 -1.21321 -0.00001 0.00000 0.00061 0.00061 -1.21259 D34 -2.61910 0.00001 0.00000 0.00124 0.00124 -2.61787 D35 0.22790 -0.00001 0.00000 0.00009 0.00009 0.22798 D36 1.94046 -0.00001 0.00000 0.00042 0.00042 1.94088 D37 3.13340 0.00000 0.00000 -0.00011 -0.00011 3.13330 D38 -0.00601 0.00000 0.00000 -0.00020 -0.00020 -0.00622 D39 -0.02139 0.00000 0.00000 0.00010 0.00010 -0.02129 D40 3.12238 0.00000 0.00000 0.00001 0.00001 3.12239 D41 -0.53140 -0.00001 0.00000 -0.00044 -0.00044 -0.53184 D42 2.77226 -0.00001 0.00000 -0.00053 -0.00053 2.77172 D43 2.91608 0.00001 0.00000 0.00074 0.00074 2.91682 D44 -0.06344 0.00001 0.00000 0.00065 0.00065 -0.06280 D45 1.16858 0.00000 0.00000 0.00017 0.00017 1.16874 D46 -1.81095 0.00001 0.00000 0.00008 0.00007 -1.81088 D47 0.97668 0.00000 0.00000 0.00169 0.00169 0.97837 D48 -1.12134 0.00001 0.00000 0.00184 0.00184 -1.11950 D49 3.03266 0.00000 0.00000 0.00176 0.00176 3.03443 D50 0.12523 0.00000 0.00000 -0.00187 -0.00187 0.12336 D51 -1.84431 0.00001 0.00000 -0.00148 -0.00148 -1.84579 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006593 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-1.863545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023439 1.356847 -1.537741 2 6 0 0.290725 -0.001144 -1.443222 3 6 0 -0.640871 -0.880119 -0.702810 4 6 0 -1.414069 -0.216093 0.379923 5 6 0 -1.123463 1.230638 0.569020 6 6 0 -0.712482 1.996642 -0.519330 7 1 0 0.477254 1.956598 -2.327279 8 1 0 0.936654 -0.489321 -2.173660 9 1 0 -1.507953 1.702860 1.475124 10 1 0 -0.818829 3.075842 -0.513891 11 8 0 0.636991 0.907990 1.258584 12 16 0 1.607324 0.132933 0.469196 13 8 0 2.083899 -1.201601 0.631125 14 6 0 -2.325162 -0.836370 1.141973 15 1 0 -2.876268 -0.345689 1.931442 16 1 0 -2.583025 -1.880848 1.030857 17 6 0 -0.775901 -2.177351 -1.016258 18 1 0 -1.449986 -2.849503 -0.506984 19 1 0 -0.212038 -2.659478 -1.801172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387269 0.000000 3 C 2.478393 1.479418 0.000000 4 C 2.866706 2.505271 1.486968 0.000000 5 C 2.402031 2.750697 2.511123 1.487697 0.000000 6 C 1.409993 2.418915 2.883496 2.489393 1.392901 7 H 1.090422 2.156178 3.454862 3.953054 3.387899 8 H 2.155619 1.090450 2.191965 3.481572 3.837270 9 H 3.397388 3.828265 3.488124 2.211484 1.091719 10 H 2.170859 3.400384 3.964466 3.462666 2.161082 11 O 2.897818 2.871616 2.945731 2.498491 1.918019 12 S 2.834512 2.325673 2.730248 3.042796 2.944846 13 O 3.936386 2.993240 3.050755 3.642816 4.025769 14 C 4.184136 3.771432 2.498394 1.339983 2.458633 15 H 4.831372 4.640788 3.495983 2.135891 2.722742 16 H 4.886104 4.232350 2.789089 2.135785 3.467702 17 C 3.660798 2.460867 1.341378 2.490604 3.774691 18 H 4.574584 3.466953 2.138104 2.778982 4.232251 19 H 4.031837 2.729036 2.134577 3.488866 4.645591 6 7 8 9 10 6 C 0.000000 7 H 2.164661 0.000000 8 H 3.411228 2.493425 0.000000 9 H 2.167240 4.296941 4.908706 0.000000 10 H 1.084441 2.494176 4.306617 2.513196 0.000000 11 O 2.483388 3.739452 3.717873 2.297715 3.156052 12 S 3.135618 3.524640 2.796728 3.630636 3.938705 13 O 4.401370 4.616025 3.112930 4.695703 5.294659 14 C 3.658773 5.262121 4.664045 2.688216 4.507364 15 H 4.021786 5.889256 5.604540 2.505407 4.681836 16 H 4.575690 5.947132 4.959175 3.767773 5.483376 17 C 4.203948 4.514278 2.668683 4.668931 5.277334 18 H 4.901957 5.488746 3.747575 4.965493 5.958869 19 H 4.855206 4.696815 2.483510 5.607451 5.909246 11 12 13 14 15 11 O 0.000000 12 S 1.471527 0.000000 13 O 2.633937 1.426298 0.000000 14 C 3.439584 4.105682 4.453558 0.000000 15 H 3.790440 4.740236 5.198718 1.080623 0.000000 16 H 4.265909 4.682927 4.733005 1.081561 1.803818 17 C 4.085401 3.636448 3.441572 2.975971 4.056533 18 H 4.646661 4.381210 4.061923 2.745487 3.774823 19 H 4.775960 4.032644 3.648671 4.055999 5.136551 16 17 18 19 16 H 0.000000 17 C 2.746687 0.000000 18 H 2.141734 1.079601 0.000000 19 H 3.774683 1.080037 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217903 -1.281693 1.586120 2 6 0 0.270568 0.098480 1.456267 3 6 0 -0.776259 0.800704 0.681854 4 6 0 -1.419999 -0.004495 -0.389746 5 6 0 -0.903668 -1.392123 -0.535115 6 6 0 -0.393759 -2.055441 0.578517 7 1 0 0.748448 -1.781957 2.396847 8 1 0 0.821316 0.700895 2.179353 9 1 0 -1.196161 -1.942341 -1.431530 10 1 0 -0.329686 -3.137726 0.602291 11 8 0 0.794429 -0.815287 -1.215208 12 16 0 1.619752 0.122809 -0.437898 13 8 0 1.883759 1.510913 -0.632305 14 6 0 -2.405745 0.444979 -1.178309 15 1 0 -2.861595 -0.146567 -1.959347 16 1 0 -2.825601 1.438581 -1.099249 17 6 0 -1.117356 2.068403 0.957329 18 1 0 -1.880867 2.612892 0.422425 19 1 0 -0.647500 2.653388 1.734187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956227 1.1015080 0.9364294 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 349.5533875481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000413 -0.000355 0.000456 Ang= 0.08 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) = 0.953545556928E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0003 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 -0.000002993 0.000005835 0.000000703 2 6 -0.000007795 0.000004282 -0.000008226 3 6 -0.000005114 -0.000007865 0.000000945 4 6 0.000025288 0.000008029 0.000014308 5 6 -0.000012083 0.000003261 -0.000018963 6 6 -0.000001236 -0.000008562 0.000024483 7 1 0.000000326 0.000000385 0.000000646 8 1 0.000002110 0.000004990 -0.000003255 9 1 0.000014987 -0.000005903 0.000003164 10 1 -0.000000630 -0.000000353 -0.000000951 11 8 -0.000032717 0.000012895 -0.000031705 12 16 0.000023940 -0.000008036 0.000008938 13 8 -0.000000874 -0.000012266 0.000012078 14 6 -0.000005721 0.000002159 -0.000004283 15 1 0.000000812 -0.000000310 0.000000859 16 1 -0.000000847 0.000000452 -0.000001052 17 6 0.000001668 0.000001240 0.000001283 18 1 0.000000641 -0.000000232 0.000000902 19 1 0.000000238 -0.000000001 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032717 RMS 0.000010271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027461 RMS 0.000006226 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02526 0.00059 0.00566 0.00941 0.01325 Eigenvalues --- 0.01504 0.01625 0.01751 0.01820 0.01930 Eigenvalues --- 0.02022 0.02216 0.02407 0.02739 0.03135 Eigenvalues --- 0.04037 0.04430 0.04478 0.05718 0.06054 Eigenvalues --- 0.06523 0.07571 0.08548 0.08590 0.10018 Eigenvalues --- 0.10372 0.10720 0.10731 0.10855 0.12802 Eigenvalues --- 0.14700 0.15156 0.17436 0.26019 0.26130 Eigenvalues --- 0.26825 0.26846 0.26940 0.27712 0.27925 Eigenvalues --- 0.28016 0.33462 0.35701 0.37999 0.40095 Eigenvalues --- 0.46061 0.52013 0.58076 0.64015 0.75367 Eigenvalues --- 0.76326 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D41 D35 1 -0.76335 -0.39335 0.13582 -0.13007 -0.12831 D42 A9 D14 D4 D1 1 -0.12531 0.12273 0.12194 0.12144 0.10967 RFO step: Lambda0=2.944542426D-09 Lambda=-1.53548804D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153256 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62156 0.00001 0.00000 -0.00009 -0.00009 2.62147 R2 2.66450 0.00000 0.00000 0.00009 0.00009 2.66459 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79570 0.00000 0.00000 -0.00004 -0.00004 2.79565 R5 2.06065 0.00000 0.00000 -0.00002 -0.00002 2.06063 R6 4.39488 0.00001 0.00000 0.00171 0.00171 4.39660 R7 2.80996 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53484 0.00000 0.00000 0.00001 0.00001 2.53485 R9 2.81134 -0.00001 0.00000 -0.00003 -0.00003 2.81131 R10 2.53220 0.00000 0.00000 -0.00001 -0.00001 2.53219 R11 2.63220 -0.00002 0.00000 -0.00009 -0.00009 2.63211 R12 2.06305 -0.00001 0.00000 -0.00003 -0.00003 2.06303 R13 3.62453 -0.00003 0.00000 -0.00076 -0.00076 3.62377 R14 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04928 R15 2.78078 0.00001 0.00000 -0.00004 -0.00004 2.78075 R16 2.69531 0.00001 0.00000 0.00000 0.00000 2.69531 R17 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.04385 0.00000 0.00000 -0.00001 -0.00001 2.04385 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R20 2.04097 0.00000 0.00000 0.00000 0.00000 2.04098 A1 2.08924 0.00000 0.00000 0.00010 0.00010 2.08934 A2 2.10314 0.00000 0.00000 -0.00002 -0.00002 2.10312 A3 2.08360 0.00000 0.00000 -0.00007 -0.00007 2.08353 A4 2.08791 0.00000 0.00000 0.00031 0.00031 2.08821 A5 2.10218 0.00000 0.00000 -0.00009 -0.00009 2.10209 A6 1.67968 0.00000 0.00000 -0.00005 -0.00005 1.67963 A7 2.02892 0.00000 0.00000 0.00004 0.00004 2.02896 A8 1.54999 0.00000 0.00000 -0.00090 -0.00090 1.54909 A9 1.81449 0.00000 0.00000 0.00027 0.00027 1.81476 A10 2.01146 0.00000 0.00000 0.00001 0.00000 2.01146 A11 2.11884 0.00000 0.00000 0.00005 0.00005 2.11889 A12 2.15277 0.00000 0.00000 -0.00005 -0.00005 2.15272 A13 2.01003 0.00000 0.00000 0.00004 0.00004 2.01007 A14 2.16631 0.00000 0.00000 -0.00001 0.00000 2.16631 A15 2.10678 0.00000 0.00000 -0.00004 -0.00004 2.10673 A16 2.08646 0.00001 0.00000 -0.00008 -0.00008 2.08638 A17 2.04580 0.00000 0.00000 0.00003 0.00003 2.04583 A18 1.63224 -0.00001 0.00000 0.00015 0.00015 1.63239 A19 2.11128 0.00000 0.00000 0.00012 0.00012 2.11140 A20 1.67358 0.00000 0.00000 0.00001 0.00001 1.67359 A21 1.66858 0.00000 0.00000 -0.00039 -0.00039 1.66819 A22 2.05875 0.00000 0.00000 -0.00004 -0.00004 2.05871 A23 2.10177 0.00000 0.00000 -0.00003 -0.00003 2.10174 A24 2.11113 0.00000 0.00000 0.00007 0.00007 2.11121 A25 2.09552 0.00002 0.00000 0.00070 0.00070 2.09622 A26 1.66914 -0.00002 0.00000 -0.00064 -0.00064 1.66850 A27 1.80141 0.00002 0.00000 0.00044 0.00044 1.80185 A28 2.28134 0.00000 0.00000 -0.00010 -0.00010 2.28124 A29 2.15561 0.00000 0.00000 0.00001 0.00001 2.15561 A30 2.15401 0.00000 0.00000 0.00000 0.00000 2.15401 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97356 A32 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A33 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 0.49184 0.00000 0.00000 -0.00077 -0.00077 0.49106 D2 -3.04096 0.00000 0.00000 -0.00001 -0.00001 -3.04096 D3 -1.11706 0.00000 0.00000 0.00025 0.00025 -1.11681 D4 -2.77918 0.00000 0.00000 -0.00072 -0.00072 -2.77990 D5 -0.02879 0.00000 0.00000 0.00005 0.00005 -0.02874 D6 1.89511 0.00000 0.00000 0.00031 0.00031 1.89542 D7 0.02226 0.00000 0.00000 -0.00019 -0.00019 0.02207 D8 3.00278 0.00000 0.00000 -0.00016 -0.00016 3.00262 D9 -2.99137 0.00000 0.00000 -0.00025 -0.00025 -2.99162 D10 -0.01084 0.00000 0.00000 -0.00022 -0.00022 -0.01107 D11 -0.47665 0.00000 0.00000 0.00197 0.00197 -0.47468 D12 2.64915 0.00000 0.00000 0.00246 0.00246 2.65160 D13 3.04020 0.00000 0.00000 0.00126 0.00126 3.04147 D14 -0.11719 0.00000 0.00000 0.00175 0.00175 -0.11544 D15 1.20759 0.00000 0.00000 0.00142 0.00142 1.20901 D16 -1.94980 0.00000 0.00000 0.00190 0.00190 -1.94789 D17 0.89766 -0.00001 0.00000 -0.00010 -0.00010 0.89756 D18 -3.04436 -0.00001 0.00000 -0.00031 -0.00031 -3.04468 D19 -1.19114 0.00000 0.00000 -0.00030 -0.00030 -1.19144 D20 1.15002 -0.00001 0.00000 -0.00052 -0.00052 1.14950 D21 3.05375 0.00000 0.00000 -0.00013 -0.00013 3.05362 D22 -0.88827 -0.00001 0.00000 -0.00035 -0.00035 -0.88862 D23 -0.01265 0.00000 0.00000 -0.00208 -0.00208 -0.01474 D24 3.11660 0.00000 0.00000 -0.00273 -0.00273 3.11387 D25 -3.13810 0.00000 0.00000 -0.00258 -0.00258 -3.14069 D26 -0.00885 0.00000 0.00000 -0.00323 -0.00323 -0.01208 D27 -3.13194 0.00000 0.00000 -0.00046 -0.00046 -3.13240 D28 0.01996 0.00000 0.00000 -0.00042 -0.00042 0.01954 D29 -0.00746 0.00000 0.00000 0.00007 0.00007 -0.00739 D30 -3.13874 0.00000 0.00000 0.00011 0.00011 -3.13863 D31 0.51184 0.00000 0.00000 0.00122 0.00122 0.51307 D32 -2.92549 0.00001 0.00000 0.00150 0.00150 -2.92399 D33 -1.21259 0.00000 0.00000 0.00114 0.00114 -1.21145 D34 -2.61787 0.00000 0.00000 0.00184 0.00184 -2.61602 D35 0.22798 0.00001 0.00000 0.00212 0.00212 0.23010 D36 1.94088 0.00000 0.00000 0.00176 0.00176 1.94264 D37 3.13330 0.00000 0.00000 0.00010 0.00010 3.13339 D38 -0.00622 0.00000 0.00000 0.00010 0.00010 -0.00612 D39 -0.02129 0.00000 0.00000 -0.00058 -0.00058 -0.02187 D40 3.12239 0.00000 0.00000 -0.00058 -0.00058 3.12181 D41 -0.53184 0.00000 0.00000 0.00001 0.00001 -0.53183 D42 2.77172 0.00000 0.00000 -0.00001 -0.00001 2.77171 D43 2.91682 -0.00001 0.00000 -0.00026 -0.00026 2.91656 D44 -0.06280 -0.00001 0.00000 -0.00028 -0.00028 -0.06307 D45 1.16874 0.00000 0.00000 0.00017 0.00017 1.16891 D46 -1.81088 0.00000 0.00000 0.00016 0.00016 -1.81072 D47 0.97837 0.00000 0.00000 -0.00020 -0.00020 0.97818 D48 -1.11950 -0.00001 0.00000 -0.00014 -0.00014 -1.11964 D49 3.03443 0.00000 0.00000 -0.00019 -0.00019 3.03424 D50 0.12336 0.00000 0.00000 0.00007 0.00007 0.12343 D51 -1.84579 0.00000 0.00000 0.00013 0.00013 -1.84566 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005093 0.001800 NO RMS Displacement 0.001533 0.001200 NO Predicted change in Energy=-7.530230D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022711 1.357242 -1.537810 2 6 0 0.289719 -0.000812 -1.444104 3 6 0 -0.640766 -0.880076 -0.702681 4 6 0 -1.414200 -0.215943 0.379820 5 6 0 -1.122918 1.230549 0.569576 6 6 0 -0.712324 1.996904 -0.518610 7 1 0 0.476070 1.957209 -2.327448 8 1 0 0.934997 -0.488731 -2.175276 9 1 0 -1.506427 1.702357 1.476295 10 1 0 -0.818204 3.076140 -0.512643 11 8 0 0.637441 0.907162 1.257914 12 16 0 1.607769 0.132166 0.468495 13 8 0 2.084117 -1.202457 0.630338 14 6 0 -2.326588 -0.835766 1.140683 15 1 0 -2.877926 -0.345012 1.929941 16 1 0 -2.585374 -1.879922 1.028723 17 6 0 -0.774325 -2.177818 -1.014667 18 1 0 -1.447291 -2.850272 -0.504310 19 1 0 -0.210243 -2.660088 -1.799338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387223 0.000000 3 C 2.478555 1.479397 0.000000 4 C 2.866519 2.505258 1.486970 0.000000 5 C 2.401999 2.750764 2.511144 1.487680 0.000000 6 C 1.410040 2.418987 2.883750 2.489277 1.392852 7 H 1.090423 2.156124 3.455051 3.952849 3.387853 8 H 2.155515 1.090440 2.191966 3.481616 3.837336 9 H 3.397382 3.828271 3.488018 2.211480 1.091706 10 H 2.170879 3.400404 3.964750 3.462588 2.161078 11 O 2.897678 2.871625 2.944820 2.498329 1.917616 12 S 2.835222 2.326579 2.729870 3.043244 2.945049 13 O 3.937299 2.994515 3.050549 3.643376 4.025951 14 C 4.183637 3.771384 2.498390 1.339980 2.458585 15 H 4.830803 4.640757 3.495980 2.135890 2.722689 16 H 4.885533 4.232267 2.789077 2.135778 3.467653 17 C 3.661366 2.460886 1.341383 2.490579 3.774693 18 H 4.575173 3.466963 2.138108 2.778932 4.232203 19 H 4.032568 2.729084 2.134584 3.488852 4.645620 6 7 8 9 10 6 C 0.000000 7 H 2.164660 0.000000 8 H 3.411244 2.493270 0.000000 9 H 2.167258 4.296942 4.908706 0.000000 10 H 1.084434 2.494127 4.306550 2.513326 0.000000 11 O 2.483031 3.739447 3.718044 2.296998 3.155668 12 S 3.135993 3.525453 2.797795 3.630341 3.938903 13 O 4.401826 4.617120 3.114699 4.695274 5.294928 14 C 3.658295 5.261515 4.664113 2.688376 4.506853 15 H 4.021169 5.888537 5.604626 2.505698 4.681127 16 H 4.575187 5.946419 4.959237 3.767913 5.482814 17 C 4.204548 4.515012 2.668672 4.668686 5.278071 18 H 4.902600 5.489537 3.747572 4.965151 5.959713 19 H 4.855916 4.697803 2.483484 5.607209 5.910120 11 12 13 14 15 11 O 0.000000 12 S 1.471508 0.000000 13 O 2.633860 1.426296 0.000000 14 C 3.440496 4.107054 4.455247 0.000000 15 H 3.791750 4.741832 5.200581 1.080621 0.000000 16 H 4.266955 4.684527 4.735167 1.081557 1.803810 17 C 4.083481 3.634579 3.439194 2.975930 4.056480 18 H 4.644336 4.378890 4.058763 2.745432 3.774734 19 H 4.773954 4.030498 3.645833 4.055958 5.136500 16 17 18 19 16 H 0.000000 17 C 2.746649 0.000000 18 H 2.141729 1.079602 0.000000 19 H 3.774631 1.080038 1.800988 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214820 -1.283557 1.585392 2 6 0 0.270384 0.096582 1.456885 3 6 0 -0.774030 0.802012 0.682170 4 6 0 -1.420312 -0.001371 -0.389265 5 6 0 -0.906667 -1.389827 -0.536063 6 6 0 -0.398200 -2.055205 0.576938 7 1 0 0.744092 -1.785677 2.395805 8 1 0 0.822224 0.697069 2.180727 9 1 0 -1.199900 -1.938447 -1.433199 10 1 0 -0.336190 -3.137625 0.599726 11 8 0 0.792285 -0.815966 -1.215400 12 16 0 1.620128 0.119810 -0.438009 13 8 0 1.887083 1.507423 -0.631878 14 6 0 -2.406541 0.450123 -1.176064 15 1 0 -2.864315 -0.140134 -1.956947 16 1 0 -2.824900 1.444239 -1.095589 17 6 0 -1.110637 2.071093 0.956834 18 1 0 -1.872005 2.618037 0.421379 19 1 0 -0.638898 2.654823 1.733495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957983 1.1015701 0.9362027 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 349.5536318843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000248 -0.000139 0.001122 Ang= -0.13 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) = 0.953546716931E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0003 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 -0.000003103 -0.000011561 0.000005103 2 6 -0.000003354 0.000002876 0.000000819 3 6 0.000013700 0.000004363 0.000002357 4 6 -0.000021752 -0.000011187 -0.000011998 5 6 -0.000004675 0.000002279 0.000001340 6 6 0.000004435 0.000000046 -0.000009929 7 1 0.000001038 0.000000180 0.000000603 8 1 0.000004707 0.000000876 0.000005914 9 1 -0.000012066 0.000003510 0.000000266 10 1 -0.000001230 -0.000000220 -0.000000094 11 8 0.000049671 0.000009149 0.000017398 12 16 -0.000019644 -0.000006805 -0.000003843 13 8 -0.000002997 0.000009564 -0.000003233 14 6 0.000003371 -0.000001672 0.000005180 15 1 -0.000000525 0.000000078 -0.000000764 16 1 0.000000740 -0.000000554 0.000001303 17 6 -0.000007530 -0.000000812 -0.000009955 18 1 -0.000000457 -0.000000144 -0.000000608 19 1 -0.000000329 0.000000034 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049671 RMS 0.000009481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034651 RMS 0.000005888 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02558 0.00135 0.00561 0.00943 0.01371 Eigenvalues --- 0.01519 0.01626 0.01751 0.01823 0.01929 Eigenvalues --- 0.02013 0.02247 0.02408 0.02757 0.03157 Eigenvalues --- 0.04043 0.04430 0.04479 0.05743 0.06069 Eigenvalues --- 0.06606 0.07577 0.08548 0.08590 0.10021 Eigenvalues --- 0.10372 0.10720 0.10731 0.10855 0.12806 Eigenvalues --- 0.14701 0.15156 0.17436 0.26019 0.26132 Eigenvalues --- 0.26825 0.26846 0.26940 0.27713 0.27925 Eigenvalues --- 0.28016 0.33469 0.35708 0.37996 0.40100 Eigenvalues --- 0.46069 0.52022 0.58102 0.63993 0.75367 Eigenvalues --- 0.76328 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D41 D42 1 -0.74865 -0.40935 -0.13896 -0.13338 -0.12856 D4 D31 D1 A9 D11 1 0.12852 0.12448 0.11745 0.11686 -0.11534 RFO step: Lambda0=1.288758430D-08 Lambda=-1.55775678D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159935 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 -0.00001 0.00000 0.00005 0.00005 2.62152 R2 2.66459 -0.00001 0.00000 -0.00004 -0.00004 2.66455 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79565 0.00000 0.00000 0.00003 0.00003 2.79569 R5 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R6 4.39660 -0.00001 0.00000 -0.00087 -0.00087 4.39573 R7 2.80997 0.00000 0.00000 0.00001 0.00001 2.80997 R8 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53483 R9 2.81131 0.00002 0.00000 0.00000 0.00000 2.81131 R10 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R11 2.63211 0.00000 0.00000 0.00002 0.00002 2.63213 R12 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R13 3.62377 0.00003 0.00000 0.00052 0.00052 3.62429 R14 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R15 2.78075 -0.00001 0.00000 0.00003 0.00003 2.78078 R16 2.69531 -0.00001 0.00000 0.00004 0.00004 2.69535 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R20 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 A1 2.08934 0.00000 0.00000 -0.00005 -0.00005 2.08930 A2 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A3 2.08353 0.00000 0.00000 0.00003 0.00003 2.08356 A4 2.08821 0.00000 0.00000 -0.00026 -0.00026 2.08795 A5 2.10209 0.00000 0.00000 0.00004 0.00004 2.10213 A6 1.67963 -0.00001 0.00000 0.00021 0.00021 1.67983 A7 2.02896 0.00000 0.00000 0.00004 0.00004 2.02900 A8 1.54909 0.00001 0.00000 0.00050 0.00050 1.54960 A9 1.81476 0.00000 0.00000 -0.00027 -0.00027 1.81449 A10 2.01146 0.00000 0.00000 -0.00003 -0.00003 2.01143 A11 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11886 A12 2.15272 0.00000 0.00000 0.00005 0.00005 2.15277 A13 2.01007 -0.00001 0.00000 0.00001 0.00001 2.01009 A14 2.16631 0.00000 0.00000 -0.00003 -0.00003 2.16628 A15 2.10673 0.00000 0.00000 0.00002 0.00002 2.10675 A16 2.08638 -0.00001 0.00000 0.00014 0.00014 2.08652 A17 2.04583 0.00000 0.00000 -0.00004 -0.00004 2.04579 A18 1.63239 0.00001 0.00000 -0.00018 -0.00018 1.63221 A19 2.11140 0.00000 0.00000 -0.00005 -0.00005 2.11135 A20 1.67359 -0.00001 0.00000 -0.00017 -0.00017 1.67342 A21 1.66819 0.00000 0.00000 0.00017 0.00017 1.66836 A22 2.05871 0.00000 0.00000 0.00002 0.00002 2.05873 A23 2.10174 0.00000 0.00000 0.00001 0.00001 2.10175 A24 2.11121 0.00000 0.00000 -0.00003 -0.00003 2.11117 A25 2.09622 -0.00002 0.00000 -0.00038 -0.00038 2.09585 A26 1.66850 0.00002 0.00000 0.00025 0.00025 1.66875 A27 1.80185 -0.00001 0.00000 -0.00004 -0.00004 1.80180 A28 2.28124 0.00000 0.00000 -0.00020 -0.00020 2.28104 A29 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A30 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A31 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A32 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A33 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 0.49106 0.00000 0.00000 0.00051 0.00051 0.49157 D2 -3.04096 0.00000 0.00000 0.00001 0.00001 -3.04095 D3 -1.11681 0.00000 0.00000 -0.00015 -0.00015 -1.11697 D4 -2.77990 0.00000 0.00000 0.00047 0.00047 -2.77943 D5 -0.02874 0.00000 0.00000 -0.00003 -0.00003 -0.02877 D6 1.89542 0.00000 0.00000 -0.00020 -0.00020 1.89522 D7 0.02207 0.00000 0.00000 0.00034 0.00034 0.02241 D8 3.00262 0.00000 0.00000 0.00029 0.00029 3.00292 D9 -2.99162 0.00000 0.00000 0.00038 0.00038 -2.99123 D10 -0.01107 0.00000 0.00000 0.00034 0.00034 -0.01073 D11 -0.47468 0.00000 0.00000 -0.00185 -0.00185 -0.47653 D12 2.65160 -0.00001 0.00000 -0.00234 -0.00234 2.64927 D13 3.04147 0.00000 0.00000 -0.00137 -0.00137 3.04009 D14 -0.11544 -0.00001 0.00000 -0.00186 -0.00186 -0.11730 D15 1.20901 0.00000 0.00000 -0.00134 -0.00134 1.20767 D16 -1.94789 -0.00001 0.00000 -0.00182 -0.00182 -1.94972 D17 0.89756 0.00000 0.00000 -0.00068 -0.00068 0.89689 D18 -3.04468 0.00000 0.00000 -0.00080 -0.00080 -3.04548 D19 -1.19144 0.00000 0.00000 -0.00048 -0.00048 -1.19192 D20 1.14950 0.00000 0.00000 -0.00061 -0.00061 1.14890 D21 3.05362 0.00000 0.00000 -0.00063 -0.00063 3.05298 D22 -0.88862 0.00000 0.00000 -0.00076 -0.00076 -0.88938 D23 -0.01474 0.00000 0.00000 0.00221 0.00221 -0.01253 D24 3.11387 0.00000 0.00000 0.00259 0.00259 3.11646 D25 -3.14069 0.00000 0.00000 0.00271 0.00271 -3.13798 D26 -0.01208 0.00000 0.00000 0.00309 0.00309 -0.00899 D27 -3.13240 0.00000 0.00000 0.00039 0.00039 -3.13202 D28 0.01954 0.00000 0.00000 0.00038 0.00038 0.01992 D29 -0.00739 0.00000 0.00000 -0.00014 -0.00014 -0.00753 D30 -3.13863 0.00000 0.00000 -0.00015 -0.00015 -3.13878 D31 0.51307 0.00000 0.00000 -0.00145 -0.00145 0.51162 D32 -2.92399 -0.00001 0.00000 -0.00127 -0.00127 -2.92527 D33 -1.21145 0.00000 0.00000 -0.00118 -0.00118 -1.21263 D34 -2.61602 0.00000 0.00000 -0.00182 -0.00182 -2.61784 D35 0.23010 -0.00001 0.00000 -0.00164 -0.00164 0.22846 D36 1.94264 0.00000 0.00000 -0.00154 -0.00154 1.94110 D37 3.13339 0.00000 0.00000 -0.00003 -0.00003 3.13336 D38 -0.00612 0.00000 0.00000 0.00001 0.00001 -0.00610 D39 -0.02187 0.00000 0.00000 0.00037 0.00037 -0.02150 D40 3.12181 0.00000 0.00000 0.00042 0.00042 3.12222 D41 -0.53183 0.00000 0.00000 0.00010 0.00010 -0.53174 D42 2.77171 0.00000 0.00000 0.00014 0.00014 2.77185 D43 2.91656 0.00000 0.00000 -0.00009 -0.00009 2.91647 D44 -0.06307 0.00000 0.00000 -0.00005 -0.00005 -0.06312 D45 1.16891 0.00001 0.00000 -0.00018 -0.00018 1.16874 D46 -1.81072 0.00000 0.00000 -0.00014 -0.00014 -1.81086 D47 0.97818 -0.00001 0.00000 -0.00076 -0.00076 0.97742 D48 -1.11964 0.00000 0.00000 -0.00085 -0.00085 -1.12049 D49 3.03424 0.00000 0.00000 -0.00080 -0.00080 3.03344 D50 0.12343 0.00000 0.00000 0.00095 0.00095 0.12439 D51 -1.84566 0.00000 0.00000 0.00086 0.00086 -1.84480 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005072 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-7.144379D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023325 1.356959 -1.537865 2 6 0 0.290600 -0.001023 -1.443495 3 6 0 -0.640798 -0.880073 -0.702932 4 6 0 -1.413846 -0.216084 0.379937 5 6 0 -1.123473 1.230692 0.568920 6 6 0 -0.712622 1.996721 -0.519413 7 1 0 0.477151 1.956790 -2.327336 8 1 0 0.936547 -0.489072 -2.173989 9 1 0 -1.507669 1.702813 1.475193 10 1 0 -0.819026 3.075915 -0.513993 11 8 0 0.637042 0.908371 1.258121 12 16 0 1.607285 0.132473 0.469451 13 8 0 2.082782 -1.202339 0.632417 14 6 0 -2.324870 -0.836409 1.142034 15 1 0 -2.875925 -0.345773 1.931566 16 1 0 -2.582690 -1.880898 1.030918 17 6 0 -0.775800 -2.177313 -1.016348 18 1 0 -1.449702 -2.849520 -0.506904 19 1 0 -0.212071 -2.659399 -1.801383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478404 1.479413 0.000000 4 C 2.866686 2.505253 1.486974 0.000000 5 C 2.402006 2.750734 2.511158 1.487680 0.000000 6 C 1.410021 2.418959 2.883536 2.489388 1.392863 7 H 1.090422 2.156156 3.454894 3.953047 3.387848 8 H 2.155565 1.090441 2.192010 3.481581 3.837294 9 H 3.397363 3.828258 3.488121 2.211459 1.091712 10 H 2.170870 3.400409 3.964505 3.462683 2.161073 11 O 2.897485 2.871541 2.945698 2.498349 1.917891 12 S 2.835069 2.326121 2.730129 3.042489 2.944999 13 O 3.937194 2.994076 3.050393 3.641820 4.025388 14 C 4.184106 3.771407 2.498381 1.339985 2.458601 15 H 4.831346 4.640772 3.495977 2.135895 2.722708 16 H 4.886070 4.232309 2.789056 2.135785 3.467672 17 C 3.660828 2.460874 1.341375 2.490610 3.774712 18 H 4.574621 3.466957 2.138101 2.778985 4.232252 19 H 4.031872 2.729053 2.134573 3.488869 4.645622 6 7 8 9 10 6 C 0.000000 7 H 2.164657 0.000000 8 H 3.411239 2.493352 0.000000 9 H 2.167241 4.296887 4.908674 0.000000 10 H 1.084440 2.494138 4.306594 2.513265 0.000000 11 O 2.483088 3.739017 3.717785 2.297399 3.155752 12 S 3.136118 3.525245 2.797138 3.630485 3.939289 13 O 4.401702 4.617173 3.114245 4.694839 5.295111 14 C 3.658740 5.262111 4.664064 2.688207 4.507357 15 H 4.021748 5.889242 5.604557 2.505415 4.681831 16 H 4.575654 5.947129 4.959197 3.767762 5.483361 17 C 4.203986 4.514353 2.668787 4.668917 5.277370 18 H 4.901989 5.488839 3.747675 4.965461 5.958907 19 H 4.855250 4.696899 2.483643 5.607443 5.909280 11 12 13 14 15 11 O 0.000000 12 S 1.471526 0.000000 13 O 2.633774 1.426317 0.000000 14 C 3.439572 4.105233 4.452079 0.000000 15 H 3.790428 4.739796 5.197140 1.080623 0.000000 16 H 4.265948 4.682392 4.731371 1.081561 1.803818 17 C 4.085435 3.636179 3.441001 2.975947 4.056509 18 H 4.646672 4.380721 4.060752 2.745457 3.774784 19 H 4.776038 4.032529 3.648665 4.055973 5.136525 16 17 18 19 16 H 0.000000 17 C 2.746637 0.000000 18 H 2.141679 1.079602 0.000000 19 H 3.774629 1.080035 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217152 -1.282883 1.585614 2 6 0 0.270109 0.097352 1.456757 3 6 0 -0.776154 0.800344 0.682290 4 6 0 -1.419571 -0.004032 -0.390131 5 6 0 -0.903686 -1.391749 -0.536060 6 6 0 -0.394374 -2.055879 0.577313 7 1 0 0.747373 -1.783814 2.396141 8 1 0 0.820785 0.699105 2.180436 9 1 0 -1.195727 -1.941229 -1.433065 10 1 0 -0.330575 -3.138192 0.600476 11 8 0 0.794840 -0.815133 -1.214905 12 16 0 1.619890 0.123135 -0.437516 13 8 0 1.883131 1.511384 -0.632062 14 6 0 -2.404923 0.446163 -1.178778 15 1 0 -2.860600 -0.144775 -1.960377 16 1 0 -2.824573 1.439815 -1.099251 17 6 0 -1.117067 2.067954 0.958388 18 1 0 -1.880133 2.612989 0.423405 19 1 0 -0.647471 2.652323 1.735864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953777 1.1016782 0.9365236 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 349.5556470395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000023 0.000248 -0.001067 Ang= -0.13 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) = 0.953540500888E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0003 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 0.000001857 -0.000004510 0.000004074 2 6 -0.000002245 0.000000814 -0.000000787 3 6 0.000000462 0.000002949 -0.000002507 4 6 -0.000008572 -0.000003562 -0.000003819 5 6 0.000002324 0.000002581 -0.000000018 6 6 0.000001252 -0.000002257 0.000001108 7 1 -0.000000072 -0.000000019 -0.000000053 8 1 -0.000000573 -0.000000212 0.000000434 9 1 -0.000004364 0.000001767 -0.000000720 10 1 0.000000398 -0.000000111 0.000000484 11 8 0.000012251 0.000000541 0.000003320 12 16 -0.000003262 0.000000070 -0.000000837 13 8 -0.000000761 0.000004268 -0.000001900 14 6 -0.000000871 -0.000000059 0.000000284 15 1 -0.000000140 -0.000000002 -0.000000232 16 1 0.000000155 -0.000000157 0.000000338 17 6 0.000002481 -0.000002075 0.000000971 18 1 -0.000000049 -0.000000076 -0.000000111 19 1 -0.000000271 0.000000051 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012251 RMS 0.000002695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008604 RMS 0.000001963 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02649 0.00187 0.00505 0.00943 0.01381 Eigenvalues --- 0.01528 0.01629 0.01759 0.01822 0.01929 Eigenvalues --- 0.02024 0.02264 0.02407 0.02776 0.03256 Eigenvalues --- 0.04061 0.04431 0.04481 0.05772 0.06080 Eigenvalues --- 0.06735 0.07580 0.08548 0.08590 0.10022 Eigenvalues --- 0.10373 0.10720 0.10732 0.10855 0.12810 Eigenvalues --- 0.14703 0.15157 0.17436 0.26020 0.26134 Eigenvalues --- 0.26825 0.26846 0.26941 0.27713 0.27925 Eigenvalues --- 0.28016 0.33473 0.35715 0.37995 0.40110 Eigenvalues --- 0.46070 0.52023 0.58111 0.63970 0.75368 Eigenvalues --- 0.76329 Eigenvectors required to have negative eigenvalues: R13 R6 D35 D41 D31 1 -0.74356 -0.41659 -0.13718 -0.13674 0.13165 D42 D4 D1 A9 D11 1 -0.13153 0.13021 0.11929 0.11520 -0.11309 RFO step: Lambda0=9.186445337D-10 Lambda=-1.06635926D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033555 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 -0.00001 0.00000 0.00001 0.00001 2.62153 R2 2.66455 0.00000 0.00000 -0.00002 -0.00002 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 4.39573 0.00000 0.00000 -0.00017 -0.00017 4.39556 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.81131 0.00001 0.00000 0.00002 0.00002 2.81133 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.63213 0.00000 0.00000 0.00002 0.00002 2.63215 R12 2.06304 0.00000 0.00000 0.00001 0.00001 2.06304 R13 3.62429 0.00001 0.00000 -0.00006 -0.00006 3.62423 R14 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.78078 0.00000 0.00000 0.00002 0.00002 2.78080 R16 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R20 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08930 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08795 0.00000 0.00000 0.00003 0.00003 2.08798 A5 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 1.67983 0.00000 0.00000 -0.00007 -0.00007 1.67977 A7 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A8 1.54960 0.00000 0.00000 0.00002 0.00002 1.54962 A9 1.81449 0.00000 0.00000 0.00005 0.00005 1.81454 A10 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A11 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A12 2.15277 0.00000 0.00000 -0.00001 -0.00001 2.15277 A13 2.01009 0.00000 0.00000 -0.00002 -0.00002 2.01007 A14 2.16628 0.00000 0.00000 0.00002 0.00002 2.16630 A15 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A16 2.08652 0.00000 0.00000 -0.00006 -0.00006 2.08645 A17 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A18 1.63221 0.00001 0.00000 0.00020 0.00020 1.63242 A19 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A20 1.67342 0.00000 0.00000 -0.00007 -0.00006 1.67336 A21 1.66836 0.00000 0.00000 0.00008 0.00008 1.66844 A22 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A23 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A24 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11117 A25 2.09585 0.00000 0.00000 -0.00003 -0.00003 2.09582 A26 1.66875 0.00000 0.00000 0.00004 0.00004 1.66879 A27 1.80180 0.00000 0.00000 -0.00003 -0.00003 1.80178 A28 2.28104 0.00000 0.00000 0.00002 0.00002 2.28107 A29 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A30 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A32 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A33 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 0.49157 0.00000 0.00000 -0.00001 -0.00001 0.49156 D2 -3.04095 0.00000 0.00000 -0.00002 -0.00002 -3.04097 D3 -1.11697 0.00000 0.00000 -0.00001 -0.00001 -1.11697 D4 -2.77943 0.00000 0.00000 -0.00001 -0.00001 -2.77944 D5 -0.02877 0.00000 0.00000 -0.00001 -0.00001 -0.02878 D6 1.89522 0.00000 0.00000 0.00000 0.00000 1.89521 D7 0.02241 0.00000 0.00000 -0.00007 -0.00007 0.02234 D8 3.00292 0.00000 0.00000 -0.00008 -0.00008 3.00283 D9 -2.99123 0.00000 0.00000 -0.00008 -0.00008 -2.99131 D10 -0.01073 0.00000 0.00000 -0.00008 -0.00008 -0.01081 D11 -0.47653 0.00000 0.00000 0.00030 0.00030 -0.47622 D12 2.64927 0.00000 0.00000 0.00042 0.00042 2.64969 D13 3.04009 0.00000 0.00000 0.00030 0.00030 3.04040 D14 -0.11730 0.00000 0.00000 0.00042 0.00042 -0.11688 D15 1.20767 0.00000 0.00000 0.00024 0.00024 1.20791 D16 -1.94972 0.00000 0.00000 0.00036 0.00036 -1.94936 D17 0.89689 0.00000 0.00000 0.00009 0.00009 0.89697 D18 -3.04548 0.00000 0.00000 0.00012 0.00012 -3.04536 D19 -1.19192 0.00000 0.00000 0.00006 0.00006 -1.19187 D20 1.14890 0.00000 0.00000 0.00009 0.00009 1.14899 D21 3.05298 0.00000 0.00000 0.00006 0.00006 3.05304 D22 -0.88938 0.00000 0.00000 0.00010 0.00010 -0.88929 D23 -0.01253 0.00000 0.00000 -0.00047 -0.00047 -0.01299 D24 3.11646 0.00000 0.00000 -0.00049 -0.00049 3.11597 D25 -3.13798 0.00000 0.00000 -0.00058 -0.00058 -3.13856 D26 -0.00899 0.00000 0.00000 -0.00061 -0.00061 -0.00960 D27 -3.13202 0.00000 0.00000 -0.00008 -0.00008 -3.13210 D28 0.01992 0.00000 0.00000 -0.00008 -0.00008 0.01983 D29 -0.00753 0.00000 0.00000 0.00005 0.00005 -0.00749 D30 -3.13878 0.00000 0.00000 0.00004 0.00004 -3.13874 D31 0.51162 0.00000 0.00000 0.00039 0.00039 0.51201 D32 -2.92527 0.00000 0.00000 0.00015 0.00015 -2.92511 D33 -1.21263 0.00000 0.00000 0.00036 0.00036 -1.21227 D34 -2.61784 0.00000 0.00000 0.00041 0.00041 -2.61743 D35 0.22846 0.00000 0.00000 0.00018 0.00018 0.22864 D36 1.94110 0.00000 0.00000 0.00038 0.00038 1.94148 D37 3.13336 0.00000 0.00000 -0.00001 -0.00001 3.13336 D38 -0.00610 0.00000 0.00000 -0.00002 -0.00002 -0.00613 D39 -0.02150 0.00000 0.00000 -0.00003 -0.00003 -0.02153 D40 3.12222 0.00000 0.00000 -0.00005 -0.00005 3.12217 D41 -0.53174 0.00000 0.00000 -0.00011 -0.00011 -0.53185 D42 2.77185 0.00000 0.00000 -0.00010 -0.00010 2.77175 D43 2.91647 0.00000 0.00000 0.00014 0.00014 2.91661 D44 -0.06312 0.00000 0.00000 0.00014 0.00014 -0.06298 D45 1.16874 0.00000 0.00000 0.00008 0.00008 1.16881 D46 -1.81086 0.00000 0.00000 0.00008 0.00008 -1.81078 D47 0.97742 0.00000 0.00000 0.00001 0.00001 0.97742 D48 -1.12049 0.00000 0.00000 0.00005 0.00005 -1.12045 D49 3.03344 0.00000 0.00000 0.00005 0.00005 3.03348 D50 0.12439 0.00000 0.00000 -0.00008 -0.00008 0.12430 D51 -1.84480 0.00000 0.00000 -0.00010 -0.00010 -1.84490 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-4.872496D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,12) 2.3261 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,14) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,11) 1.9179 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4263 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R20 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7078 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5009 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6308 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4434 -DE/DX = 0.0 ! ! A6 A(1,2,12) 96.2474 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.2533 -DE/DX = 0.0 ! ! A8 A(3,2,12) 88.7853 -DE/DX = 0.0 ! ! A9 A(8,2,12) 103.9629 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2466 -DE/DX = 0.0 ! ! A11 A(2,3,17) 121.402 -DE/DX = 0.0 ! ! A12 A(4,3,17) 123.3448 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1694 -DE/DX = 0.0 ! ! A14 A(3,4,14) 124.1188 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.7078 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5486 -DE/DX = 0.0 ! ! A17 A(4,5,9) 117.2151 -DE/DX = 0.0 ! ! A18 A(4,5,11) 93.519 -DE/DX = 0.0 ! ! A19 A(6,5,9) 120.9713 -DE/DX = 0.0 ! ! A20 A(6,5,11) 95.8802 -DE/DX = 0.0 ! ! A21 A(9,5,11) 95.59 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9563 -DE/DX = 0.0 ! ! A23 A(1,6,10) 120.4211 -DE/DX = 0.0 ! ! A24 A(5,6,10) 120.9614 -DE/DX = 0.0 ! ! A25 A(5,11,12) 120.0833 -DE/DX = 0.0 ! ! A26 A(2,12,11) 95.6124 -DE/DX = 0.0 ! ! A27 A(2,12,13) 103.2358 -DE/DX = 0.0 ! ! A28 A(11,12,13) 130.694 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.5074 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.4153 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0772 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.6917 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.2968 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0092 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1651 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2336 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -63.9974 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.2497 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.6483 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 108.5879 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2839 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 172.0544 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -171.385 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6145 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -27.303 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 151.7918 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 174.1845 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) -6.7207 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 69.1946 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -111.7106 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 51.3877 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -174.4932 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -68.2921 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) 65.827 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 174.9231 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) -50.9578 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.7178 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) 178.5601 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) -179.7929 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -0.515 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) -179.4514 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) 1.1412 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) -0.4315 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) -179.8389 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 29.3135 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -167.6054 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -69.4785 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -149.9912 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 13.0898 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) 111.2167 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.5285 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -0.3497 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -1.2316 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) 178.8902 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -30.4663 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 158.8155 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 167.1016 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -3.6166 -DE/DX = 0.0 ! ! D45 D(11,5,6,1) 66.9636 -DE/DX = 0.0 ! ! D46 D(11,5,6,10) -103.7546 -DE/DX = 0.0 ! ! D47 D(4,5,11,12) 56.0019 -DE/DX = 0.0 ! ! D48 D(6,5,11,12) -64.1994 -DE/DX = 0.0 ! ! D49 D(9,5,11,12) 173.8031 -DE/DX = 0.0 ! ! D50 D(5,11,12,2) 7.1268 -DE/DX = 0.0 ! ! D51 D(5,11,12,13) -105.6994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023325 1.356959 -1.537865 2 6 0 0.290600 -0.001023 -1.443495 3 6 0 -0.640798 -0.880073 -0.702932 4 6 0 -1.413846 -0.216084 0.379937 5 6 0 -1.123473 1.230692 0.568920 6 6 0 -0.712622 1.996721 -0.519413 7 1 0 0.477151 1.956790 -2.327336 8 1 0 0.936547 -0.489072 -2.173989 9 1 0 -1.507669 1.702813 1.475193 10 1 0 -0.819026 3.075915 -0.513993 11 8 0 0.637042 0.908371 1.258121 12 16 0 1.607285 0.132473 0.469451 13 8 0 2.082782 -1.202339 0.632417 14 6 0 -2.324870 -0.836409 1.142034 15 1 0 -2.875925 -0.345773 1.931566 16 1 0 -2.582690 -1.880898 1.030918 17 6 0 -0.775800 -2.177313 -1.016348 18 1 0 -1.449702 -2.849520 -0.506904 19 1 0 -0.212071 -2.659399 -1.801383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478404 1.479413 0.000000 4 C 2.866686 2.505253 1.486974 0.000000 5 C 2.402006 2.750734 2.511158 1.487680 0.000000 6 C 1.410021 2.418959 2.883536 2.489388 1.392863 7 H 1.090422 2.156156 3.454894 3.953047 3.387848 8 H 2.155565 1.090441 2.192010 3.481581 3.837294 9 H 3.397363 3.828258 3.488121 2.211459 1.091712 10 H 2.170870 3.400409 3.964505 3.462683 2.161073 11 O 2.897485 2.871541 2.945698 2.498349 1.917891 12 S 2.835069 2.326121 2.730129 3.042489 2.944999 13 O 3.937194 2.994076 3.050393 3.641820 4.025388 14 C 4.184106 3.771407 2.498381 1.339985 2.458601 15 H 4.831346 4.640772 3.495977 2.135895 2.722708 16 H 4.886070 4.232309 2.789056 2.135785 3.467672 17 C 3.660828 2.460874 1.341375 2.490610 3.774712 18 H 4.574621 3.466957 2.138101 2.778985 4.232252 19 H 4.031872 2.729053 2.134573 3.488869 4.645622 6 7 8 9 10 6 C 0.000000 7 H 2.164657 0.000000 8 H 3.411239 2.493352 0.000000 9 H 2.167241 4.296887 4.908674 0.000000 10 H 1.084440 2.494138 4.306594 2.513265 0.000000 11 O 2.483088 3.739017 3.717785 2.297399 3.155752 12 S 3.136118 3.525245 2.797138 3.630485 3.939289 13 O 4.401702 4.617173 3.114245 4.694839 5.295111 14 C 3.658740 5.262111 4.664064 2.688207 4.507357 15 H 4.021748 5.889242 5.604557 2.505415 4.681831 16 H 4.575654 5.947129 4.959197 3.767762 5.483361 17 C 4.203986 4.514353 2.668787 4.668917 5.277370 18 H 4.901989 5.488839 3.747675 4.965461 5.958907 19 H 4.855250 4.696899 2.483643 5.607443 5.909280 11 12 13 14 15 11 O 0.000000 12 S 1.471526 0.000000 13 O 2.633774 1.426317 0.000000 14 C 3.439572 4.105233 4.452079 0.000000 15 H 3.790428 4.739796 5.197140 1.080623 0.000000 16 H 4.265948 4.682392 4.731371 1.081561 1.803818 17 C 4.085435 3.636179 3.441001 2.975947 4.056509 18 H 4.646672 4.380721 4.060752 2.745457 3.774784 19 H 4.776038 4.032529 3.648665 4.055973 5.136525 16 17 18 19 16 H 0.000000 17 C 2.746637 0.000000 18 H 2.141679 1.079602 0.000000 19 H 3.774629 1.080035 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217152 -1.282883 1.585614 2 6 0 0.270109 0.097352 1.456757 3 6 0 -0.776154 0.800344 0.682290 4 6 0 -1.419571 -0.004032 -0.390131 5 6 0 -0.903686 -1.391749 -0.536060 6 6 0 -0.394374 -2.055879 0.577313 7 1 0 0.747373 -1.783814 2.396141 8 1 0 0.820785 0.699105 2.180436 9 1 0 -1.195727 -1.941229 -1.433065 10 1 0 -0.330575 -3.138192 0.600476 11 8 0 0.794840 -0.815133 -1.214905 12 16 0 1.619890 0.123135 -0.437516 13 8 0 1.883131 1.511384 -0.632062 14 6 0 -2.404923 0.446163 -1.178778 15 1 0 -2.860600 -0.144775 -1.960377 16 1 0 -2.824573 1.439815 -1.099251 17 6 0 -1.117067 2.067954 0.958388 18 1 0 -1.880133 2.612989 0.423405 19 1 0 -0.647471 2.652323 1.735864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953777 1.1016782 0.9365236 ********************************************************************** 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 -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09748 -0.28305 -0.16293 0.39603 -0.11295 2 1PX -0.00429 0.03995 0.03123 -0.01927 -0.03162 3 1PY 0.03261 -0.04338 -0.03445 -0.00730 -0.12226 4 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04834 5 2 C 1S 0.13611 -0.25193 -0.18785 0.16745 -0.33901 6 1PX -0.00151 0.06305 0.05363 0.03939 0.04869 7 1PY -0.01138 0.07124 0.01116 -0.16973 -0.05826 8 1PZ -0.05513 0.04926 0.02276 0.03356 0.00311 9 3 C 1S 0.12207 -0.26234 -0.25375 -0.26368 -0.35630 10 1PX 0.03358 -0.00494 0.00987 0.11117 -0.06789 11 1PY -0.03008 0.07157 0.01764 -0.11334 -0.12598 12 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13457 13 4 C 1S 0.09644 -0.29673 -0.24427 -0.34325 0.25807 14 1PX 0.03862 -0.04825 0.00092 0.09984 -0.08174 15 1PY -0.00441 0.03579 -0.00904 -0.13128 -0.13769 16 1PZ 0.01846 -0.03500 -0.02842 0.05448 -0.14817 17 5 C 1S 0.08534 -0.30690 -0.16303 0.07351 0.37938 18 1PX 0.02477 -0.03349 0.03789 0.08470 -0.03941 19 1PY 0.03189 -0.05141 -0.02827 -0.11765 0.01502 20 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00060 21 6 C 1S 0.07803 -0.28542 -0.14944 0.33856 0.18681 22 1PX 0.00905 -0.00757 0.01283 0.05064 -0.06062 23 1PY 0.04381 -0.11363 -0.05611 0.06452 0.01345 24 1PZ -0.00471 0.01953 -0.00359 0.05452 -0.11477 25 7 H 1S 0.02570 -0.08307 -0.04976 0.15432 -0.04954 26 8 H 1S 0.04511 -0.06918 -0.06749 0.04976 -0.16007 27 9 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17540 28 10 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07648 29 11 O 1S 0.37405 -0.27267 0.59730 -0.10080 0.01965 30 1PX 0.09389 0.01977 0.13299 -0.02325 -0.05902 31 1PY 0.16057 -0.01285 0.12033 -0.03724 -0.02317 32 1PZ 0.11543 -0.08209 0.09271 0.00980 0.00276 33 12 S 1S 0.61124 0.09346 0.11894 -0.00069 -0.01376 34 1PX -0.10430 0.14116 -0.14528 0.02203 0.02975 35 1PY 0.13462 0.27101 -0.30292 0.02925 0.03422 36 1PZ -0.12867 -0.01757 -0.14970 0.05174 -0.03983 37 1D 0 -0.03978 -0.02147 0.01108 -0.00167 -0.00920 38 1D+1 0.02006 -0.00939 0.03635 -0.00885 0.00191 39 1D-1 0.01506 -0.02116 0.04637 -0.00978 -0.00683 40 1D+2 -0.05951 -0.04308 0.01942 -0.00414 -0.00795 41 1D-2 0.05835 0.00223 0.02863 -0.00222 0.00450 42 13 O 1S 0.47368 0.42961 -0.33880 0.05214 0.09465 43 1PX -0.07185 -0.01586 0.00630 0.00253 0.00487 44 1PY -0.25715 -0.15231 0.07582 -0.01189 -0.02035 45 1PZ 0.02069 0.02007 -0.03885 0.01026 -0.00905 46 14 C 1S 0.02797 -0.12919 -0.14397 -0.36941 0.27120 47 1PX 0.01888 -0.05782 -0.04947 -0.08632 0.05892 48 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 49 1PZ 0.01252 -0.04592 -0.04695 -0.07875 0.02174 50 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 51 16 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07423 52 17 C 1S 0.04180 -0.10385 -0.14568 -0.28324 -0.36017 53 1PX 0.01341 -0.01276 -0.01491 0.00348 -0.05875 54 1PY -0.02797 0.06514 0.07021 0.08494 0.10813 55 1PZ -0.00764 0.01557 0.01751 0.04938 -0.00805 56 18 H 1S 0.01221 -0.03656 -0.05409 -0.13036 -0.11569 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09147 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S 0.29884 0.26218 -0.04295 -0.15155 0.21145 2 1PX 0.07642 -0.01647 0.08190 -0.01037 0.11088 3 1PY 0.13493 -0.25074 0.19090 0.00727 0.01523 4 1PZ 0.09301 -0.02095 0.09143 -0.08064 0.13660 5 2 C 1S 0.26473 -0.26040 0.27557 0.04586 -0.13658 6 1PX 0.06621 0.04454 0.12059 0.06004 0.12147 7 1PY -0.15823 -0.10308 0.05337 0.10344 -0.22551 8 1PZ 0.07080 0.06083 0.16309 -0.06810 0.08527 9 3 C 1S -0.14364 -0.12560 -0.21662 -0.03476 -0.20505 10 1PX 0.04421 -0.13580 0.14317 0.08776 -0.13451 11 1PY -0.15774 0.24437 0.14887 0.02413 0.07246 12 1PZ -0.02114 0.00196 0.22558 0.04801 -0.10412 13 4 C 1S 0.11452 -0.15043 -0.23551 -0.10152 0.18764 14 1PX -0.15805 -0.17225 -0.10642 -0.04910 0.04394 15 1PY 0.10557 0.14105 -0.17720 -0.00791 -0.17911 16 1PZ -0.11533 -0.08509 -0.21668 -0.03614 -0.06267 17 5 C 1S -0.33545 -0.18359 0.25068 0.03590 0.13538 18 1PX -0.05836 0.05450 -0.02300 -0.03268 -0.13168 19 1PY 0.12474 -0.14168 -0.12682 -0.11895 0.20567 20 1PZ -0.05990 0.06647 -0.16674 0.07623 -0.11324 21 6 C 1S -0.24214 0.32343 -0.10591 0.11439 -0.23693 22 1PX 0.09565 0.09882 -0.06960 -0.05355 0.02409 23 1PY 0.02694 -0.08058 -0.00927 -0.05520 0.13168 24 1PZ 0.19831 0.16184 -0.17870 -0.08843 0.07241 25 7 H 1S 0.15837 0.17144 -0.00709 -0.11080 0.18938 26 8 H 1S 0.11425 -0.11201 0.24348 0.04738 -0.06643 27 9 H 1S -0.14881 -0.07830 0.24037 0.01711 0.07499 28 10 H 1S -0.11858 0.19702 -0.04711 0.08135 -0.18727 29 11 O 1S -0.05035 0.05064 0.13600 -0.46262 -0.15591 30 1PX 0.06762 0.08124 -0.09721 0.18359 0.01976 31 1PY 0.04202 -0.00060 -0.08561 0.16088 0.08155 32 1PZ -0.00739 -0.02127 -0.03071 0.16085 0.04602 33 12 S 1S 0.04862 -0.00908 -0.07796 0.48626 0.16514 34 1PX -0.00663 0.04609 0.00324 -0.00170 0.02103 35 1PY -0.02471 -0.02004 0.01871 -0.05945 -0.01556 36 1PZ 0.02892 -0.06763 0.04455 0.06961 -0.00787 37 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 38 1D+1 -0.00058 0.00780 -0.00486 -0.00259 0.00357 39 1D-1 0.00380 0.00579 -0.00430 0.00638 -0.00474 40 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 41 1D-2 -0.00062 0.00757 -0.00102 -0.00606 0.00179 42 13 O 1S -0.05659 0.04160 0.08326 -0.46897 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1.13449 23 1PY 1.08362 24 1PZ 1.01792 25 7 H 1S 0.86339 26 8 H 1S 0.83224 27 9 H 1S 0.85682 28 10 H 1S 0.83328 29 11 O 1S 1.88943 30 1PX 1.51485 31 1PY 1.55303 32 1PZ 1.65352 33 12 S 1S 1.88224 34 1PX 0.81781 35 1PY 0.79132 36 1PZ 0.86872 37 1D 0 0.06628 38 1D+1 0.02977 39 1D-1 0.09138 40 1D+2 0.12361 41 1D-2 0.15893 42 13 O 1S 1.87500 43 1PX 1.59885 44 1PY 1.44892 45 1PZ 1.68965 46 14 C 1S 1.12366 47 1PX 1.02644 48 1PY 1.12475 49 1PZ 1.04502 50 15 H 1S 0.84340 51 16 H 1S 0.83887 52 17 C 1S 1.12163 53 1PX 1.09719 54 1PY 1.03472 55 1PZ 1.10447 56 18 H 1S 0.84105 57 19 H 1S 0.83899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005658 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930419 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021851 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877268 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339776 7 H 0.000000 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.612416 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319867 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358019 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838986 Mulliken charges: 1 1 C -0.005658 2 C -0.345801 3 C 0.069581 4 C -0.021851 5 C 0.122732 6 C -0.339776 7 H 0.136606 8 H 0.167763 9 H 0.143176 10 H 0.166723 11 O -0.610838 12 S 1.169959 13 O -0.612416 14 C -0.319867 15 H 0.156597 16 H 0.161126 17 C -0.358019 18 H 0.158951 19 H 0.161014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130948 2 C -0.178039 3 C 0.069581 4 C -0.021851 5 C 0.265909 6 C -0.173053 11 O -0.610838 12 S 1.169959 13 O -0.612416 14 C -0.002145 17 C -0.038054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6151 Y= -1.0778 Z= 1.4841 Tot= 1.9345 N-N= 3.495556470395D+02 E-N=-6.274451983797D+02 KE=-3.453928796580D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927396 2 O -1.107193 -1.027393 3 O -1.071308 -0.931022 4 O -1.014351 -1.021960 5 O -0.990056 -1.003305 6 O -0.899023 -0.909160 7 O -0.848097 -0.862474 8 O -0.772122 -0.773501 9 O -0.748549 -0.638216 10 O -0.716585 -0.719272 11 O -0.633574 -0.629358 12 O -0.607319 -0.580559 13 O -0.601197 -0.604289 14 O -0.586708 -0.497750 15 O -0.546544 -0.405672 16 O -0.539327 -0.464964 17 O -0.525065 -0.511757 18 O -0.518665 -0.434581 19 O -0.510339 -0.528878 20 O -0.490991 -0.485150 21 O -0.471884 -0.380353 22 O -0.454006 -0.435146 23 O -0.443483 -0.394781 24 O -0.433309 -0.382196 25 O -0.426178 -0.355361 26 O -0.402670 -0.386100 27 O -0.369118 -0.361202 28 O -0.350111 -0.281330 29 O -0.307685 -0.336518 30 V -0.030766 -0.281995 31 V -0.015051 -0.177744 32 V 0.022355 -0.140844 33 V 0.028397 -0.244981 34 V 0.044692 -0.247390 35 V 0.084180 -0.212004 36 V 0.101580 -0.068037 37 V 0.133940 -0.221186 38 V 0.138735 -0.224530 39 V 0.152075 -0.239698 40 V 0.166335 -0.180798 41 V 0.173055 -0.214220 42 V 0.188411 -0.249072 43 V 0.195938 -0.212926 44 V 0.208031 -0.210113 45 V 0.209869 -0.233966 46 V 0.211693 -0.217183 47 V 0.214692 -0.225433 48 V 0.219740 -0.241866 49 V 0.222781 -0.243514 50 V 0.227006 -0.244669 51 V 0.228417 -0.232244 52 V 0.238945 -0.253142 53 V 0.275037 -0.067955 54 V 0.285023 -0.126671 55 V 0.290422 -0.107163 56 V 0.297702 -0.108781 57 V 0.326586 -0.045358 Total kinetic energy from orbitals=-3.453928796580D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|ZWL115|26-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.0233246074, 1.3569592518,-1.5378654667|C,0.2905996464,-0.0010225124,-1.4434947846| C,-0.6407975292,-0.8800728137,-0.702932076|C,-1.4138464703,-0.21608366 22,0.3799366721|C,-1.1234733864,1.2306923144,0.5689197824|C,-0.7126218 792,1.9967213197,-0.5194126516|H,0.4771511874,1.9567904104,-2.32733606 21|H,0.9365470059,-0.4890718732,-2.1739892477|H,-1.5076688779,1.702812 7192,1.4751927429|H,-0.8190260432,3.0759146706,-0.5139932618|O,0.63704 2251,0.9083709957,1.2581207708|S,1.6072845331,0.1324730412,0.469450834 2|O,2.0827819667,-1.2023390092,0.6324173988|C,-2.324869894,-0.83640884 ,1.1420340004|H,-2.8759251883,-0.3457732793,1.9315661289|H,-2.58268996 ,-1.880897606,1.0309178396|C,-0.7757995245,-2.1773131531,-1.0163483687 |H,-1.4497022044,-2.8495197403,-0.5069043364|H,-0.2120712403,-2.659399 2336,-1.8013829144||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RM SD=8.073e-009|RMSF=2.695e-006|Dipole=-0.2991815,0.3968797,-0.5764161|P G=C01 [X(C8H8O2S1)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:22:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0233246074,1.3569592518,-1.5378654667 C,0,0.2905996464,-0.0010225124,-1.4434947846 C,0,-0.6407975292,-0.8800728137,-0.702932076 C,0,-1.4138464703,-0.2160836622,0.3799366721 C,0,-1.1234733864,1.2306923144,0.5689197824 C,0,-0.7126218792,1.9967213197,-0.5194126516 H,0,0.4771511874,1.9567904104,-2.3273360621 H,0,0.9365470059,-0.4890718732,-2.1739892477 H,0,-1.5076688779,1.7028127192,1.4751927429 H,0,-0.8190260432,3.0759146706,-0.5139932618 O,0,0.637042251,0.9083709957,1.2581207708 S,0,1.6072845331,0.1324730412,0.4694508342 O,0,2.0827819667,-1.2023390092,0.6324173988 C,0,-2.324869894,-0.83640884,1.1420340004 H,0,-2.8759251883,-0.3457732793,1.9315661289 H,0,-2.58268996,-1.880897606,1.0309178396 C,0,-0.7757995245,-2.1773131531,-1.0163483687 H,0,-1.4497022044,-2.8495197403,-0.5069043364 H,0,-0.2120712403,-2.6593992336,-1.8013829144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.3261 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.34 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.9179 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4263 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0796 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7078 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.5009 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.379 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6308 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4434 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 96.2474 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.2533 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 88.7853 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 103.9629 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2466 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 121.402 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 123.3448 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1694 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 124.1188 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.7078 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5486 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 117.2151 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 93.519 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 120.9713 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 95.8802 calculate D2E/DX2 analytically ! ! A21 A(9,5,11) 95.59 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 117.9563 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 120.4211 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 120.9614 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 120.0833 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 95.6124 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 103.2358 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 130.694 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.5074 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.4153 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0772 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.6917 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.2968 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0092 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1651 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.2336 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -63.9974 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -159.2497 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.6483 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 108.5879 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2839 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 172.0544 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -171.385 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.6145 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -27.303 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 151.7918 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 174.1845 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) -6.7207 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 69.1946 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) -111.7106 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) 51.3877 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) -174.4932 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) -68.2921 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) 65.827 calculate D2E/DX2 analytically ! ! D21 D(8,2,12,11) 174.9231 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) -50.9578 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.7178 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) 178.5601 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) -179.7929 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,14) -0.515 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) -179.4514 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,19) 1.1412 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) -0.4315 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,19) -179.8389 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 29.3135 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -167.6054 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -69.4785 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) -149.9912 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) 13.0898 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) 111.2167 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 179.5285 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) -0.3497 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -1.2316 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) 178.8902 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -30.4663 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 158.8155 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 167.1016 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -3.6166 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) 66.9636 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,10) -103.7546 calculate D2E/DX2 analytically ! ! D47 D(4,5,11,12) 56.0019 calculate D2E/DX2 analytically ! ! D48 D(6,5,11,12) -64.1994 calculate D2E/DX2 analytically ! ! D49 D(9,5,11,12) 173.8031 calculate D2E/DX2 analytically ! ! D50 D(5,11,12,2) 7.1268 calculate D2E/DX2 analytically ! ! D51 D(5,11,12,13) -105.6994 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023325 1.356959 -1.537865 2 6 0 0.290600 -0.001023 -1.443495 3 6 0 -0.640798 -0.880073 -0.702932 4 6 0 -1.413846 -0.216084 0.379937 5 6 0 -1.123473 1.230692 0.568920 6 6 0 -0.712622 1.996721 -0.519413 7 1 0 0.477151 1.956790 -2.327336 8 1 0 0.936547 -0.489072 -2.173989 9 1 0 -1.507669 1.702813 1.475193 10 1 0 -0.819026 3.075915 -0.513993 11 8 0 0.637042 0.908371 1.258121 12 16 0 1.607285 0.132473 0.469451 13 8 0 2.082782 -1.202339 0.632417 14 6 0 -2.324870 -0.836409 1.142034 15 1 0 -2.875925 -0.345773 1.931566 16 1 0 -2.582690 -1.880898 1.030918 17 6 0 -0.775800 -2.177313 -1.016348 18 1 0 -1.449702 -2.849520 -0.506904 19 1 0 -0.212071 -2.659399 -1.801383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.478404 1.479413 0.000000 4 C 2.866686 2.505253 1.486974 0.000000 5 C 2.402006 2.750734 2.511158 1.487680 0.000000 6 C 1.410021 2.418959 2.883536 2.489388 1.392863 7 H 1.090422 2.156156 3.454894 3.953047 3.387848 8 H 2.155565 1.090441 2.192010 3.481581 3.837294 9 H 3.397363 3.828258 3.488121 2.211459 1.091712 10 H 2.170870 3.400409 3.964505 3.462683 2.161073 11 O 2.897485 2.871541 2.945698 2.498349 1.917891 12 S 2.835069 2.326121 2.730129 3.042489 2.944999 13 O 3.937194 2.994076 3.050393 3.641820 4.025388 14 C 4.184106 3.771407 2.498381 1.339985 2.458601 15 H 4.831346 4.640772 3.495977 2.135895 2.722708 16 H 4.886070 4.232309 2.789056 2.135785 3.467672 17 C 3.660828 2.460874 1.341375 2.490610 3.774712 18 H 4.574621 3.466957 2.138101 2.778985 4.232252 19 H 4.031872 2.729053 2.134573 3.488869 4.645622 6 7 8 9 10 6 C 0.000000 7 H 2.164657 0.000000 8 H 3.411239 2.493352 0.000000 9 H 2.167241 4.296887 4.908674 0.000000 10 H 1.084440 2.494138 4.306594 2.513265 0.000000 11 O 2.483088 3.739017 3.717785 2.297399 3.155752 12 S 3.136118 3.525245 2.797138 3.630485 3.939289 13 O 4.401702 4.617173 3.114245 4.694839 5.295111 14 C 3.658740 5.262111 4.664064 2.688207 4.507357 15 H 4.021748 5.889242 5.604557 2.505415 4.681831 16 H 4.575654 5.947129 4.959197 3.767762 5.483361 17 C 4.203986 4.514353 2.668787 4.668917 5.277370 18 H 4.901989 5.488839 3.747675 4.965461 5.958907 19 H 4.855250 4.696899 2.483643 5.607443 5.909280 11 12 13 14 15 11 O 0.000000 12 S 1.471526 0.000000 13 O 2.633774 1.426317 0.000000 14 C 3.439572 4.105233 4.452079 0.000000 15 H 3.790428 4.739796 5.197140 1.080623 0.000000 16 H 4.265948 4.682392 4.731371 1.081561 1.803818 17 C 4.085435 3.636179 3.441001 2.975947 4.056509 18 H 4.646672 4.380721 4.060752 2.745457 3.774784 19 H 4.776038 4.032529 3.648665 4.055973 5.136525 16 17 18 19 16 H 0.000000 17 C 2.746637 0.000000 18 H 2.141679 1.079602 0.000000 19 H 3.774629 1.080035 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217152 -1.282883 1.585614 2 6 0 0.270109 0.097352 1.456757 3 6 0 -0.776154 0.800344 0.682290 4 6 0 -1.419571 -0.004032 -0.390131 5 6 0 -0.903686 -1.391749 -0.536060 6 6 0 -0.394374 -2.055879 0.577313 7 1 0 0.747373 -1.783814 2.396141 8 1 0 0.820785 0.699105 2.180436 9 1 0 -1.195727 -1.941229 -1.433065 10 1 0 -0.330575 -3.138192 0.600476 11 8 0 0.794840 -0.815133 -1.214905 12 16 0 1.619890 0.123135 -0.437516 13 8 0 1.883131 1.511384 -0.632062 14 6 0 -2.404923 0.446163 -1.178778 15 1 0 -2.860600 -0.144775 -1.960377 16 1 0 -2.824573 1.439815 -1.099251 17 6 0 -1.117067 2.067954 0.958388 18 1 0 -1.880133 2.612989 0.423405 19 1 0 -0.647471 2.652323 1.735864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953777 1.1016782 0.9365236 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.410357926239 -2.424297051332 2.996376878788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.510432140736 0.183968316278 2.752871262227 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 -1.466719064124 1.512430126348 1.289341019353 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 -2.682599798508 -0.007619401173 -0.737240531957 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 -1.707718408817 -2.630024900384 -1.013007433795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.745259322779 -3.885048006538 1.090963617385 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.412329577960 -3.370919661611 4.528050891604 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 1.551058678449 1.321116221260 4.120427386491 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 -2.259596882868 -3.668391825272 -2.708101144734 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.624695586602 -5.930324197402 1.134734641731 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 O11 Shell 11 SP 6 bf 29 - 32 1.502029435179 -1.540378131316 -2.295837148059 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 S12 Shell 12 SPD 6 bf 33 - 41 3.061148207088 0.232691254794 -0.826784881045 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 O13 Shell 13 SP 6 bf 42 - 45 3.558602642810 2.856101358343 -1.194423693920 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 C14 Shell 14 SP 6 bf 46 - 49 -4.544646688876 0.843125229419 -2.227567280703 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 H15 Shell 15 S 6 bf 50 - 50 -5.405749929135 -0.273585135959 -3.704576586540 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 H16 Shell 16 S 6 bf 51 - 51 -5.337670200736 2.720855247623 -2.077283348774 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 C17 Shell 17 SP 6 bf 52 - 55 -2.110950887518 3.907866715397 1.811090355482 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 H18 Shell 18 S 6 bf 56 - 56 -3.552936325016 4.937834114573 0.800118961348 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 -1.223542647500 5.012163175778 3.280306710745 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 349.5556470395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Exo_DA_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540500956E-02 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09748 -0.28305 -0.16293 0.39603 -0.11295 2 1PX -0.00429 0.03995 0.03123 -0.01927 -0.03162 3 1PY 0.03261 -0.04338 -0.03445 -0.00730 -0.12226 4 1PZ -0.03771 0.08730 0.03376 -0.06431 -0.04834 5 2 C 1S 0.13611 -0.25193 -0.18785 0.16745 -0.33901 6 1PX -0.00151 0.06305 0.05363 0.03939 0.04869 7 1PY -0.01138 0.07124 0.01116 -0.16973 -0.05826 8 1PZ -0.05513 0.04926 0.02276 0.03356 0.00311 9 3 C 1S 0.12207 -0.26234 -0.25375 -0.26368 -0.35630 10 1PX 0.03358 -0.00494 0.00987 0.11117 -0.06789 11 1PY -0.03008 0.07157 0.01764 -0.11334 -0.12598 12 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13457 13 4 C 1S 0.09644 -0.29673 -0.24427 -0.34325 0.25807 14 1PX 0.03862 -0.04825 0.00092 0.09984 -0.08174 15 1PY -0.00441 0.03579 -0.00904 -0.13128 -0.13769 16 1PZ 0.01846 -0.03500 -0.02842 0.05448 -0.14817 17 5 C 1S 0.08534 -0.30690 -0.16303 0.07351 0.37938 18 1PX 0.02477 -0.03349 0.03789 0.08470 -0.03941 19 1PY 0.03189 -0.05141 -0.02827 -0.11765 0.01502 20 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00060 21 6 C 1S 0.07803 -0.28542 -0.14944 0.33856 0.18681 22 1PX 0.00905 -0.00757 0.01283 0.05064 -0.06062 23 1PY 0.04381 -0.11363 -0.05611 0.06452 0.01345 24 1PZ -0.00471 0.01953 -0.00359 0.05452 -0.11477 25 7 H 1S 0.02570 -0.08307 -0.04976 0.15432 -0.04954 26 8 H 1S 0.04511 -0.06918 -0.06749 0.04976 -0.16007 27 9 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17540 28 10 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07648 29 11 O 1S 0.37405 -0.27267 0.59730 -0.10080 0.01965 30 1PX 0.09389 0.01977 0.13299 -0.02325 -0.05902 31 1PY 0.16057 -0.01285 0.12033 -0.03724 -0.02317 32 1PZ 0.11543 -0.08209 0.09271 0.00980 0.00276 33 12 S 1S 0.61124 0.09346 0.11894 -0.00069 -0.01376 34 1PX -0.10430 0.14116 -0.14528 0.02203 0.02975 35 1PY 0.13462 0.27101 -0.30292 0.02925 0.03422 36 1PZ -0.12867 -0.01757 -0.14970 0.05174 -0.03983 37 1D 0 -0.03978 -0.02147 0.01108 -0.00167 -0.00920 38 1D+1 0.02006 -0.00939 0.03635 -0.00885 0.00191 39 1D-1 0.01506 -0.02116 0.04637 -0.00978 -0.00683 40 1D+2 -0.05951 -0.04308 0.01942 -0.00414 -0.00795 41 1D-2 0.05835 0.00223 0.02863 -0.00222 0.00450 42 13 O 1S 0.47368 0.42961 -0.33880 0.05214 0.09465 43 1PX -0.07185 -0.01586 0.00630 0.00253 0.00487 44 1PY -0.25715 -0.15231 0.07582 -0.01189 -0.02035 45 1PZ 0.02069 0.02007 -0.03885 0.01026 -0.00905 46 14 C 1S 0.02797 -0.12919 -0.14397 -0.36941 0.27120 47 1PX 0.01888 -0.05782 -0.04947 -0.08632 0.05892 48 1PY -0.00558 0.02881 0.01939 0.01332 -0.08018 49 1PZ 0.01252 -0.04592 -0.04695 -0.07875 0.02174 50 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 51 16 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07423 52 17 C 1S 0.04180 -0.10385 -0.14568 -0.28324 -0.36017 53 1PX 0.01341 -0.01276 -0.01491 0.00348 -0.05875 54 1PY -0.02797 0.06514 0.07021 0.08494 0.10813 55 1PZ -0.00764 0.01557 0.01751 0.04938 -0.00805 56 18 H 1S 0.01221 -0.03656 -0.05409 -0.13036 -0.11569 57 19 H 1S 0.01454 -0.03217 -0.04942 -0.09147 -0.15500 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S 0.29884 0.26218 -0.04295 -0.15155 0.21145 2 1PX 0.07642 -0.01647 0.08190 -0.01037 0.11088 3 1PY 0.13493 -0.25074 0.19090 0.00727 0.01523 4 1PZ 0.09301 -0.02095 0.09143 -0.08064 0.13660 5 2 C 1S 0.26473 -0.26040 0.27557 0.04586 -0.13658 6 1PX 0.06621 0.04454 0.12059 0.06004 0.12147 7 1PY -0.15823 -0.10308 0.05337 0.10344 -0.22551 8 1PZ 0.07080 0.06083 0.16309 -0.06810 0.08527 9 3 C 1S -0.14364 -0.12560 -0.21662 -0.03476 -0.20505 10 1PX 0.04421 -0.13580 0.14317 0.08776 -0.13451 11 1PY -0.15774 0.24437 0.14887 0.02413 0.07246 12 1PZ -0.02114 0.00196 0.22558 0.04801 -0.10412 13 4 C 1S 0.11452 -0.15043 -0.23551 -0.10152 0.18764 14 1PX -0.15805 -0.17225 -0.10642 -0.04910 0.04394 15 1PY 0.10557 0.14105 -0.17720 -0.00791 -0.17911 16 1PZ -0.11533 -0.08509 -0.21668 -0.03614 -0.06267 17 5 C 1S -0.33545 -0.18359 0.25068 0.03590 0.13538 18 1PX -0.05836 0.05450 -0.02300 -0.03268 -0.13168 19 1PY 0.12474 -0.14168 -0.12682 -0.11895 0.20567 20 1PZ -0.05990 0.06647 -0.16674 0.07623 -0.11324 21 6 C 1S -0.24214 0.32343 -0.10591 0.11439 -0.23693 22 1PX 0.09565 0.09882 -0.06960 -0.05355 0.02409 23 1PY 0.02694 -0.08058 -0.00927 -0.05520 0.13168 24 1PZ 0.19831 0.16184 -0.17870 -0.08843 0.07241 25 7 H 1S 0.15837 0.17144 -0.00709 -0.11080 0.18938 26 8 H 1S 0.11425 -0.11201 0.24348 0.04738 -0.06643 27 9 H 1S -0.14881 -0.07830 0.24037 0.01711 0.07499 28 10 H 1S -0.11858 0.19702 -0.04711 0.08135 -0.18727 29 11 O 1S -0.05035 0.05064 0.13600 -0.46262 -0.15591 30 1PX 0.06762 0.08124 -0.09721 0.18359 0.01976 31 1PY 0.04202 -0.00060 -0.08561 0.16088 0.08155 32 1PZ -0.00739 -0.02127 -0.03071 0.16085 0.04602 33 12 S 1S 0.04862 -0.00908 -0.07796 0.48626 0.16514 34 1PX -0.00663 0.04609 0.00324 -0.00170 0.02103 35 1PY -0.02471 -0.02004 0.01871 -0.05945 -0.01556 36 1PZ 0.02892 -0.06763 0.04455 0.06961 -0.00787 37 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 38 1D+1 -0.00058 0.00780 -0.00486 -0.00259 0.00357 39 1D-1 0.00380 0.00579 -0.00430 0.00638 -0.00474 40 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 41 1D-2 -0.00062 0.00757 -0.00102 -0.00606 0.00179 42 13 O 1S -0.05659 0.04160 0.08326 -0.46897 -0.14909 43 1PX 0.00089 0.01636 0.00747 -0.04833 -0.00598 44 1PY -0.00395 -0.00394 0.03590 -0.22340 -0.09511 45 1PZ 0.00642 -0.01891 0.01487 0.05225 0.00176 46 14 C 1S 0.37684 0.25400 0.17504 0.10574 -0.22437 47 1PX 0.01631 -0.06091 -0.11021 -0.06738 0.15776 48 1PY -0.00807 0.06977 -0.04451 0.01533 -0.12660 49 1PZ 0.01200 -0.02090 -0.14256 -0.05520 0.09122 50 15 H 1S 0.16671 0.11901 0.18434 0.08558 -0.14790 51 16 H 1S 0.16067 0.17273 0.08384 0.07090 -0.19840 52 17 C 1S -0.31331 0.32631 0.18664 -0.00416 0.24493 53 1PX -0.01844 -0.05540 0.03897 0.02796 -0.09315 54 1PY 0.03381 0.06699 0.13312 0.01892 0.20257 55 1PZ 0.00026 -0.01789 0.10709 0.02076 0.00354 56 18 H 1S -0.12193 0.20296 0.08705 -0.00997 0.20651 57 19 H 1S -0.13801 0.15016 0.18450 0.01923 0.16158 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S -0.02568 0.00254 -0.16631 0.06191 -0.01401 2 1PX -0.13849 0.17866 -0.07026 -0.10988 0.13509 3 1PY 0.20486 0.20130 0.15751 0.16876 -0.05285 4 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0.00000 0.00000 41 42 43 44 45 41 1D-2 0.15893 42 13 O 1S 0.00000 1.87500 43 1PX 0.00000 0.00000 1.59885 44 1PY 0.00000 0.00000 0.00000 1.44892 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.68965 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12366 47 1PX 0.00000 1.02644 48 1PY 0.00000 0.00000 1.12475 49 1PZ 0.00000 0.00000 0.00000 1.04502 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84340 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 16 H 1S 0.83887 52 17 C 1S 0.00000 1.12163 53 1PX 0.00000 0.00000 1.09719 54 1PY 0.00000 0.00000 0.00000 1.03472 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10447 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 0.84105 57 19 H 1S 0.00000 0.83899 Gross orbital populations: 1 1 1 C 1S 1.10802 2 1PX 0.94276 3 1PY 0.97486 4 1PZ 0.98001 5 2 C 1S 1.12057 6 1PX 1.08891 7 1PY 1.02306 8 1PZ 1.11326 9 3 C 1S 1.08381 10 1PX 0.94745 11 1PY 0.95043 12 1PZ 0.94872 13 4 C 1S 1.10025 14 1PX 0.97745 15 1PY 0.96961 16 1PZ 0.97455 17 5 C 1S 1.12765 18 1PX 0.80893 19 1PY 0.95528 20 1PZ 0.98542 21 6 C 1S 1.10374 22 1PX 1.13449 23 1PY 1.08362 24 1PZ 1.01792 25 7 H 1S 0.86339 26 8 H 1S 0.83224 27 9 H 1S 0.85682 28 10 H 1S 0.83328 29 11 O 1S 1.88943 30 1PX 1.51485 31 1PY 1.55303 32 1PZ 1.65352 33 12 S 1S 1.88224 34 1PX 0.81781 35 1PY 0.79132 36 1PZ 0.86872 37 1D 0 0.06628 38 1D+1 0.02977 39 1D-1 0.09138 40 1D+2 0.12361 41 1D-2 0.15893 42 13 O 1S 1.87500 43 1PX 1.59885 44 1PY 1.44892 45 1PZ 1.68965 46 14 C 1S 1.12366 47 1PX 1.02644 48 1PY 1.12475 49 1PZ 1.04502 50 15 H 1S 0.84340 51 16 H 1S 0.83887 52 17 C 1S 1.12163 53 1PX 1.09719 54 1PY 1.03472 55 1PZ 1.10447 56 18 H 1S 0.84105 57 19 H 1S 0.83899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005658 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930419 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021852 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877268 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339776 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.863394 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832237 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856824 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833277 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610838 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830041 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.612416 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319867 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838874 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358019 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838986 Mulliken charges: 1 1 C -0.005658 2 C -0.345802 3 C 0.069581 4 C -0.021852 5 C 0.122732 6 C -0.339776 7 H 0.136606 8 H 0.167763 9 H 0.143176 10 H 0.166723 11 O -0.610838 12 S 1.169959 13 O -0.612416 14 C -0.319867 15 H 0.156597 16 H 0.161126 17 C -0.358019 18 H 0.158951 19 H 0.161014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130948 2 C -0.178039 3 C 0.069581 4 C -0.021852 5 C 0.265909 6 C -0.173053 11 O -0.610838 12 S 1.169959 13 O -0.612416 14 C -0.002145 17 C -0.038054 APT charges: 1 1 C 0.316013 2 C -0.604772 3 C 0.124532 4 C -0.021299 5 C 0.317490 6 C -0.749225 7 H 0.156106 8 H 0.180115 9 H 0.142622 10 H 0.217133 11 O -0.518552 12 S 1.197321 13 O -0.678057 14 C -0.384195 15 H 0.211952 16 H 0.162697 17 C -0.441894 18 H 0.158398 19 H 0.213618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472120 2 C -0.424656 3 C 0.124532 4 C -0.021299 5 C 0.460113 6 C -0.532092 11 O -0.518552 12 S 1.197321 13 O -0.678057 14 C -0.009546 17 C -0.069878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6151 Y= -1.0778 Z= 1.4841 Tot= 1.9345 N-N= 3.495556470395D+02 E-N=-6.274451983933D+02 KE=-3.453928796366D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927396 2 O -1.107193 -1.027393 3 O -1.071308 -0.931022 4 O -1.014351 -1.021960 5 O -0.990056 -1.003305 6 O -0.899023 -0.909160 7 O -0.848097 -0.862474 8 O -0.772122 -0.773501 9 O -0.748549 -0.638216 10 O -0.716585 -0.719272 11 O -0.633574 -0.629358 12 O -0.607319 -0.580559 13 O -0.601197 -0.604289 14 O -0.586708 -0.497750 15 O -0.546544 -0.405672 16 O -0.539327 -0.464964 17 O -0.525065 -0.511757 18 O -0.518665 -0.434581 19 O -0.510339 -0.528878 20 O -0.490991 -0.485150 21 O -0.471884 -0.380353 22 O -0.454006 -0.435146 23 O -0.443483 -0.394781 24 O -0.433309 -0.382196 25 O -0.426178 -0.355361 26 O -0.402670 -0.386100 27 O -0.369118 -0.361202 28 O -0.350111 -0.281330 29 O -0.307685 -0.336518 30 V -0.030766 -0.281995 31 V -0.015051 -0.177744 32 V 0.022355 -0.140844 33 V 0.028397 -0.244981 34 V 0.044692 -0.247390 35 V 0.084180 -0.212004 36 V 0.101580 -0.068037 37 V 0.133940 -0.221186 38 V 0.138735 -0.224530 39 V 0.152075 -0.239698 40 V 0.166335 -0.180798 41 V 0.173055 -0.214220 42 V 0.188411 -0.249072 43 V 0.195938 -0.212926 44 V 0.208031 -0.210113 45 V 0.209869 -0.233966 46 V 0.211693 -0.217183 47 V 0.214692 -0.225433 48 V 0.219740 -0.241866 49 V 0.222781 -0.243514 50 V 0.227006 -0.244669 51 V 0.228417 -0.232244 52 V 0.238945 -0.253142 53 V 0.275037 -0.067955 54 V 0.285023 -0.126671 55 V 0.290422 -0.107163 56 V 0.297702 -0.108781 57 V 0.326586 -0.045358 Total kinetic energy from orbitals=-3.453928796366D+01 Exact polarizability: 93.832 11.193 130.084 19.077 6.228 92.226 Approx polarizability: 69.734 17.901 123.304 17.780 5.513 75.230 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 --- -482.7385 -1.3524 -1.0867 -0.0608 0.0422 0.4782 Low frequencies --- 2.1090 53.3848 97.6053 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9069392 14.0350664 46.6029815 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 -- -482.7385 53.3848 97.6053 Red. masses -- 9.3136 4.0844 6.4756 Frc consts -- 1.2788 0.0069 0.0363 IR Inten -- 36.8233 0.2381 1.9938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 2 6 0.24 0.05 -0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 3 6 0.01 0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 4 6 0.02 0.04 -0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 5 6 0.45 0.19 -0.24 0.02 0.00 -0.06 -0.02 0.01 0.03 6 6 0.07 0.02 0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 7 1 -0.22 0.06 0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 8 1 0.11 -0.02 -0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 9 1 0.31 0.08 -0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 10 1 -0.28 0.01 0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 11 8 -0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 12 16 -0.07 -0.02 0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 13 8 -0.04 -0.01 -0.01 0.13 0.00 0.14 0.41 -0.12 0.07 14 6 -0.02 -0.02 0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 15 1 0.03 0.00 -0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 16 1 -0.11 -0.06 0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 17 6 -0.01 0.00 0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 18 1 -0.05 -0.01 0.06 0.21 0.10 -0.28 -0.45 -0.16 0.24 19 1 0.01 0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 4 5 6 A A A Frequencies -- 146.6837 181.2443 222.1684 Red. masses -- 6.8155 10.3132 5.5510 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2090 0.3197 14.9271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 2 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 3 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 4 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 5 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 6 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 7 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 8 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 9 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 10 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 11 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 12 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 13 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 14 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 15 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 16 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 17 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 18 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 19 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 7 8 9 A A A Frequencies -- 252.8138 296.5816 327.8710 Red. masses -- 4.6256 11.4315 3.0723 Frc consts -- 0.1742 0.5924 0.1946 IR Inten -- 13.9005 40.6070 16.3230 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 3 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 4 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 6 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 7 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 9 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 10 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 11 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 12 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 13 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 14 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 15 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 17 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 18 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.19 -0.27 -0.37 19 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 10 11 12 A A A Frequencies -- 334.9924 401.4591 427.4483 Red. masses -- 7.2687 2.5834 3.0206 Frc consts -- 0.4806 0.2453 0.3252 IR Inten -- 72.0169 0.0325 2.6770 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 2 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 3 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 4 6 -0.15 0.04 0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 5 6 0.01 0.09 0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 6 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 7 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 8 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 10 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 11 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 12 16 0.20 0.01 -0.19 0.02 0.00 -0.02 0.00 0.01 0.00 13 8 -0.01 0.08 0.07 0.00 0.01 0.01 0.02 0.01 0.00 14 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 15 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 16 1 -0.21 -0.19 -0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 17 6 0.08 0.08 0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 18 1 0.17 0.21 0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 19 1 0.24 0.02 0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 13 14 15 A A A Frequencies -- 455.3227 490.9813 550.0926 Red. masses -- 2.7436 3.6160 3.3717 Frc consts -- 0.3351 0.5136 0.6011 IR Inten -- 7.1870 3.2508 3.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 4 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 5 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 6 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 7 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 8 1 -0.08 0.10 0.02 0.16 -0.03 0.05 0.02 0.13 0.17 9 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 10 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 11 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 12 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 13 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 14 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 15 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 17 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 18 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.29 19 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 16 17 18 A A A Frequencies -- 596.8248 603.7298 720.9596 Red. masses -- 1.1845 1.4058 3.5492 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4552 5.3288 5.5899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.01 -0.05 0.03 0.02 0.02 -0.07 2 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 -0.02 0.03 0.07 3 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 0.22 0.08 -0.20 4 6 0.00 -0.01 0.01 0.05 0.06 -0.07 -0.24 -0.09 0.20 5 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 0.07 0.03 0.02 6 6 0.02 0.02 -0.02 0.04 -0.05 0.02 -0.04 -0.05 0.02 7 1 -0.11 0.02 0.05 -0.01 0.00 0.07 0.06 0.02 -0.09 8 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 -0.27 -0.03 0.31 9 1 -0.09 -0.02 0.01 -0.13 -0.04 0.13 0.32 0.15 -0.14 10 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 -0.10 -0.05 0.05 11 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.03 12 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.03 -0.03 15 1 0.24 0.09 -0.20 0.37 0.21 -0.38 0.30 0.16 -0.31 16 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 -0.06 0.00 0.00 17 6 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.01 18 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 0.03 -0.02 -0.03 19 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 -0.30 -0.17 0.30 19 20 21 A A A Frequencies -- 779.3099 823.6075 840.7451 Red. masses -- 1.4029 5.1093 2.8438 Frc consts -- 0.5020 2.0420 1.1843 IR Inten -- 112.2511 0.7729 1.6240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 4 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 5 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 6 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 7 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 10 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 11 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 12 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 13 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 14 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 15 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 18 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 19 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1297 916.8048 947.1563 Red. masses -- 2.6355 1.4187 1.5576 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6268 2.7906 7.9033 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 4 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 5 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 6 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 7 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.47 -0.18 0.02 0.04 9 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 10 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 11 8 0.10 0.15 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 12 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 13 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 14 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 15 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 16 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 17 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 18 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 19 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 25 26 27 A A A Frequencies -- 949.8967 980.5288 989.3733 Red. masses -- 1.5538 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4804 2.6672 47.8270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 -0.08 -0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.03 -0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 4 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 5 6 0.01 0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 6 6 0.02 0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 7 1 0.23 0.15 -0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 8 1 -0.19 0.03 -0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 1 -0.16 -0.02 0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 10 1 -0.06 0.03 0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 11 8 0.01 0.02 0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 12 16 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 13 8 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 14 6 0.01 -0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 15 1 -0.10 0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 16 1 0.15 0.02 0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 6 0.11 -0.03 0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 18 1 -0.05 -0.56 -0.33 0.07 0.21 0.04 0.03 0.05 0.00 19 1 -0.30 0.45 -0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 28 29 30 A A A Frequencies -- 1028.5594 1039.6145 1138.6135 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0494 102.9250 7.8791 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 0.05 -0.02 0.11 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 -0.04 -0.02 0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 4 6 0.02 0.01 -0.02 0.04 0.02 -0.03 0.01 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 7 1 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.11 0.05 0.10 8 1 -0.06 -0.01 0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 1 0.04 0.01 -0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 10 1 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 14 6 -0.04 -0.02 0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 15 1 0.14 0.08 -0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 16 1 0.16 0.08 -0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 17 6 0.11 0.05 -0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 18 1 -0.45 -0.20 0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 -0.44 -0.22 0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1859 1168.0571 1182.6678 Red. masses -- 1.4810 9.6150 1.0941 Frc consts -- 1.1463 7.7291 0.9017 IR Inten -- 31.9852 180.9349 7.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 4 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.02 0.00 -0.03 6 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 10 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 11 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 12 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 13 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 14 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 15 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 17 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 18 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 19 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1243.9554 1305.8683 1328.8562 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6714 15.7655 19.1438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 0.02 -0.01 0.03 2 6 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 0.02 0.03 0.02 3 6 0.08 0.00 0.08 0.03 0.02 0.04 -0.06 0.03 -0.05 4 6 -0.01 0.11 0.06 0.02 0.04 0.04 -0.02 0.08 0.02 5 6 -0.01 -0.02 -0.04 0.02 -0.09 0.00 -0.01 -0.01 -0.04 6 6 0.00 -0.02 -0.01 0.02 0.01 0.05 -0.01 -0.04 -0.01 7 1 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 0.02 -0.01 0.03 8 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 0.09 -0.11 0.08 9 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 0.06 -0.16 0.04 10 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 0.02 -0.03 0.02 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.02 15 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 0.25 -0.34 0.09 16 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 0.32 0.12 0.40 17 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.03 0.02 18 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 -0.10 -0.41 -0.31 19 1 0.08 -0.13 0.02 0.24 -0.31 0.09 0.25 -0.32 0.11 37 38 39 A A A Frequencies -- 1344.5259 1371.1367 1433.9760 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4655 2.6868 5.1669 IR Inten -- 4.7679 26.3415 10.1468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 2 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 4 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 6 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 7 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 8 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 10 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 15 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 16 1 -0.28 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 18 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 19 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.2169 1600.3825 1761.1711 Red. masses -- 9.7056 8.6316 9.9172 Frc consts -- 12.7161 13.0253 18.1235 IR Inten -- 233.3356 50.8437 3.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 4 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 5 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.02 -0.01 6 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 7 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 8 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 10 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 11 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 15 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 16 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 17 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 18 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 19 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6315 2723.0415 2728.1416 Red. masses -- 9.8019 1.0946 1.0950 Frc consts -- 18.0445 4.7818 4.8015 IR Inten -- 3.6810 37.0443 40.8677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 8 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 0.06 0.07 0.08 9 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 10 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 15 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 0.03 0.04 0.05 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 -0.03 0.07 0.00 17 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 0.06 0.00 0.06 18 1 0.07 -0.05 0.05 0.05 -0.04 0.04 -0.50 0.40 -0.33 19 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 -0.26 -0.40 -0.47 46 47 48 A A A Frequencies -- 2736.1333 2743.3517 2753.0331 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1858 23.7530 127.2168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 10 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 19 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0393 2779.5112 2788.2657 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3931 220.5068 122.7560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.10 0.10 -0.16 -0.01 0.01 -0.01 -0.02 0.02 -0.04 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 9 1 0.04 0.07 0.11 0.01 0.02 0.04 0.01 0.02 0.03 10 1 -0.05 0.94 -0.03 -0.01 0.13 0.00 0.00 0.08 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.04 0.02 -0.04 -0.02 0.01 -0.02 15 1 -0.05 -0.07 -0.09 0.28 0.35 0.47 0.14 0.18 0.24 16 1 -0.04 0.11 0.01 0.23 -0.54 -0.04 0.12 -0.28 -0.02 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.01 18 1 -0.02 0.02 -0.01 -0.22 0.16 -0.16 0.43 -0.30 0.30 19 1 0.01 0.01 0.01 0.15 0.18 0.24 -0.28 -0.35 -0.47 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1393.216211638.174641927.06441 X 0.99024 -0.11598 0.07727 Y 0.11446 0.99314 0.02381 Z -0.07950 -0.01474 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29538 1.10168 0.93652 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37000 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.77 319.65 (Kelvin) 363.74 426.71 471.73 481.98 577.61 615.00 655.11 706.41 791.46 858.70 868.63 1037.30 1121.25 1184.99 1209.64 1231.78 1319.08 1362.74 1366.69 1410.76 1423.49 1479.87 1495.77 1638.21 1649.10 1680.57 1701.59 1789.77 1878.85 1911.93 1934.47 1972.76 2063.17 2145.53 2302.59 2533.93 2543.22 3917.84 3925.18 3936.68 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115973D-43 -43.935642 -101.165555 Total V=0 0.276639D+17 16.441913 37.858904 Vib (Bot) 0.180451D-57 -57.743640 -132.959646 Vib (Bot) 1 0.387101D+01 0.587824 1.353514 Vib (Bot) 2 0.210359D+01 0.322961 0.743646 Vib (Bot) 3 0.138366D+01 0.141031 0.324735 Vib (Bot) 4 0.110770D+01 0.044422 0.102286 Vib (Bot) 5 0.889520D+00 -0.050844 -0.117073 Vib (Bot) 6 0.770964D+00 -0.112966 -0.260114 Vib (Bot) 7 0.642457D+00 -0.192156 -0.442455 Vib (Bot) 8 0.570622D+00 -0.243652 -0.561029 Vib (Bot) 9 0.556041D+00 -0.254893 -0.586912 Vib (Bot) 10 0.443497D+00 -0.353110 -0.813065 Vib (Bot) 11 0.408436D+00 -0.388876 -0.895421 Vib (Bot) 12 0.374996D+00 -0.425973 -0.980839 Vib (Bot) 13 0.337414D+00 -0.471837 -1.086445 Vib (Bot) 14 0.285259D+00 -0.544761 -1.254359 Vib (Bot) 15 0.251007D+00 -0.600314 -1.382275 Vib (Bot) 16 0.246380D+00 -0.608395 -1.400882 Vib (V=0) 0.430442D+03 2.633915 6.064813 Vib (V=0) 1 0.440316D+01 0.643765 1.482323 Vib (V=0) 2 0.266220D+01 0.425240 0.979152 Vib (V=0) 3 0.197123D+01 0.294738 0.678659 Vib (V=0) 4 0.171532D+01 0.234345 0.539599 Vib (V=0) 5 0.152041D+01 0.181962 0.418983 Vib (V=0) 6 0.141890D+01 0.151953 0.349885 Vib (V=0) 7 0.131410D+01 0.118627 0.273149 Vib (V=0) 8 0.125869D+01 0.099918 0.230071 Vib (V=0) 9 0.124778D+01 0.096140 0.221370 Vib (V=0) 10 0.116835D+01 0.067572 0.155591 Vib (V=0) 11 0.114562D+01 0.059039 0.135942 Vib (V=0) 12 0.112500D+01 0.051152 0.117781 Vib (V=0) 13 0.110320D+01 0.042654 0.098213 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025088 0.057767 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750730D+06 5.875484 13.528802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001857 -0.000004511 0.000004074 2 6 -0.000002245 0.000000815 -0.000000787 3 6 0.000000464 0.000002948 -0.000002505 4 6 -0.000008574 -0.000003562 -0.000003820 5 6 0.000002324 0.000002582 -0.000000019 6 6 0.000001252 -0.000002256 0.000001109 7 1 -0.000000072 -0.000000019 -0.000000053 8 1 -0.000000573 -0.000000212 0.000000435 9 1 -0.000004364 0.000001767 -0.000000720 10 1 0.000000398 -0.000000111 0.000000484 11 8 0.000012252 0.000000538 0.000003321 12 16 -0.000003262 0.000000072 -0.000000837 13 8 -0.000000761 0.000004268 -0.000001901 14 6 -0.000000870 -0.000000059 0.000000285 15 1 -0.000000140 -0.000000002 -0.000000232 16 1 0.000000155 -0.000000157 0.000000338 17 6 0.000002480 -0.000002074 0.000000970 18 1 -0.000000049 -0.000000076 -0.000000112 19 1 -0.000000271 0.000000050 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012252 RMS 0.000002695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008605 RMS 0.000001963 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 --- -0.04408 0.00193 0.00587 0.01024 0.01111 Eigenvalues --- 0.01431 0.01595 0.01768 0.01875 0.01937 Eigenvalues --- 0.02229 0.02348 0.02430 0.03207 0.03693 Eigenvalues --- 0.04348 0.04461 0.04852 0.05768 0.06614 Eigenvalues --- 0.07155 0.07410 0.08533 0.08585 0.09895 Eigenvalues --- 0.10366 0.10651 0.10708 0.10806 0.12786 Eigenvalues --- 0.14678 0.14960 0.16871 0.25909 0.26253 Eigenvalues --- 0.26785 0.26839 0.26949 0.27711 0.27920 Eigenvalues --- 0.28028 0.31728 0.34709 0.36034 0.38304 Eigenvalues --- 0.44491 0.50753 0.50779 0.58364 0.75677 Eigenvalues --- 0.76544 Eigenvectors required to have negative eigenvalues: R13 R6 R15 D41 D42 1 -0.72657 -0.46056 0.16379 -0.14783 -0.13953 D31 R11 D1 R2 D11 1 0.13887 0.12933 0.12173 -0.12100 -0.12040 Angle between quadratic step and forces= 74.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030199 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 -0.00001 0.00000 0.00001 0.00001 2.62153 R2 2.66455 0.00000 0.00000 -0.00002 -0.00002 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 4.39573 0.00000 0.00000 -0.00012 -0.00012 4.39561 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.81131 0.00001 0.00000 0.00002 0.00002 2.81132 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 3.62429 0.00001 0.00000 -0.00004 -0.00004 3.62425 R14 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R16 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R20 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00001 0.00001 2.08356 A4 2.08795 0.00000 0.00000 0.00003 0.00003 2.08798 A5 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 1.67983 0.00000 0.00000 -0.00006 -0.00006 1.67978 A7 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A8 1.54960 0.00000 0.00000 0.00001 0.00001 1.54961 A9 1.81449 0.00000 0.00000 0.00003 0.00003 1.81453 A10 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A11 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A12 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A13 2.01009 0.00000 0.00000 -0.00001 -0.00001 2.01007 A14 2.16628 0.00000 0.00000 0.00002 0.00002 2.16630 A15 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A16 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A17 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A18 1.63221 0.00001 0.00000 0.00014 0.00014 1.63235 A19 2.11135 0.00000 0.00000 0.00000 0.00000 2.11134 A20 1.67342 0.00000 0.00000 -0.00003 -0.00003 1.67340 A21 1.66836 0.00000 0.00000 0.00005 0.00005 1.66841 A22 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A23 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A24 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A25 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A26 1.66875 0.00000 0.00000 0.00003 0.00003 1.66879 A27 1.80180 0.00000 0.00000 -0.00004 -0.00004 1.80176 A28 2.28104 0.00000 0.00000 0.00004 0.00004 2.28108 A29 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A30 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A31 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A32 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A33 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A34 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 0.49157 0.00000 0.00000 -0.00001 -0.00001 0.49156 D2 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D3 -1.11697 0.00000 0.00000 0.00000 0.00000 -1.11697 D4 -2.77943 0.00000 0.00000 -0.00001 -0.00001 -2.77944 D5 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D6 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 D7 0.02241 0.00000 0.00000 -0.00008 -0.00008 0.02233 D8 3.00292 0.00000 0.00000 -0.00008 -0.00008 3.00284 D9 -2.99123 0.00000 0.00000 -0.00008 -0.00008 -2.99131 D10 -0.01073 0.00000 0.00000 -0.00008 -0.00008 -0.01080 D11 -0.47653 0.00000 0.00000 0.00028 0.00028 -0.47625 D12 2.64927 0.00000 0.00000 0.00036 0.00036 2.64963 D13 3.04009 0.00000 0.00000 0.00026 0.00026 3.04035 D14 -0.11730 0.00000 0.00000 0.00035 0.00035 -0.11695 D15 1.20767 0.00000 0.00000 0.00022 0.00022 1.20789 D16 -1.94972 0.00000 0.00000 0.00031 0.00031 -1.94941 D17 0.89689 0.00000 0.00000 0.00013 0.00013 0.89701 D18 -3.04548 0.00000 0.00000 0.00017 0.00017 -3.04531 D19 -1.19192 0.00000 0.00000 0.00010 0.00010 -1.19183 D20 1.14890 0.00000 0.00000 0.00014 0.00014 1.14904 D21 3.05298 0.00000 0.00000 0.00010 0.00010 3.05309 D22 -0.88938 0.00000 0.00000 0.00015 0.00015 -0.88923 D23 -0.01253 0.00000 0.00000 -0.00041 -0.00041 -0.01294 D24 3.11646 0.00000 0.00000 -0.00044 -0.00044 3.11602 D25 -3.13798 0.00000 0.00000 -0.00050 -0.00050 -3.13848 D26 -0.00899 0.00000 0.00000 -0.00053 -0.00053 -0.00952 D27 -3.13202 0.00000 0.00000 -0.00006 -0.00006 -3.13208 D28 0.01992 0.00000 0.00000 -0.00007 -0.00007 0.01985 D29 -0.00753 0.00000 0.00000 0.00003 0.00003 -0.00750 D30 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13875 D31 0.51162 0.00000 0.00000 0.00033 0.00033 0.51195 D32 -2.92527 0.00000 0.00000 0.00016 0.00016 -2.92510 D33 -1.21263 0.00000 0.00000 0.00029 0.00029 -1.21234 D34 -2.61784 0.00000 0.00000 0.00036 0.00036 -2.61748 D35 0.22846 0.00000 0.00000 0.00019 0.00019 0.22865 D36 1.94110 0.00000 0.00000 0.00032 0.00032 1.94142 D37 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D38 -0.00610 0.00000 0.00000 -0.00002 -0.00002 -0.00612 D39 -0.02150 0.00000 0.00000 -0.00003 -0.00003 -0.02153 D40 3.12222 0.00000 0.00000 -0.00005 -0.00005 3.12218 D41 -0.53174 0.00000 0.00000 -0.00008 -0.00008 -0.53181 D42 2.77185 0.00000 0.00000 -0.00008 -0.00008 2.77177 D43 2.91647 0.00000 0.00000 0.00010 0.00010 2.91657 D44 -0.06312 0.00000 0.00000 0.00009 0.00009 -0.06303 D45 1.16874 0.00000 0.00000 0.00006 0.00006 1.16880 D46 -1.81086 0.00000 0.00000 0.00006 0.00006 -1.81080 D47 0.97742 0.00000 0.00000 0.00009 0.00009 0.97750 D48 -1.12049 0.00000 0.00000 0.00012 0.00012 -1.12037 D49 3.03344 0.00000 0.00000 0.00012 0.00012 3.03355 D50 0.12439 0.00000 0.00000 -0.00015 -0.00015 0.12424 D51 -1.84480 0.00000 0.00000 -0.00014 -0.00014 -1.84495 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-4.047879D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,12) 2.3261 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,14) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,11) 1.9179 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4263 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0796 -DE/DX = 0.0 ! ! R20 R(17,19) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7078 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5009 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6308 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4434 -DE/DX = 0.0 ! ! A6 A(1,2,12) 96.2474 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.2533 -DE/DX = 0.0 ! ! A8 A(3,2,12) 88.7853 -DE/DX = 0.0 ! ! A9 A(8,2,12) 103.9629 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2466 -DE/DX = 0.0 ! ! A11 A(2,3,17) 121.402 -DE/DX = 0.0 ! ! A12 A(4,3,17) 123.3448 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1694 -DE/DX = 0.0 ! ! A14 A(3,4,14) 124.1188 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.7078 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5486 -DE/DX = 0.0 ! ! A17 A(4,5,9) 117.2151 -DE/DX = 0.0 ! ! A18 A(4,5,11) 93.519 -DE/DX = 0.0 ! ! A19 A(6,5,9) 120.9713 -DE/DX = 0.0 ! ! A20 A(6,5,11) 95.8802 -DE/DX = 0.0 ! ! A21 A(9,5,11) 95.59 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9563 -DE/DX = 0.0 ! ! A23 A(1,6,10) 120.4211 -DE/DX = 0.0 ! ! A24 A(5,6,10) 120.9614 -DE/DX = 0.0 ! ! A25 A(5,11,12) 120.0833 -DE/DX = 0.0 ! ! A26 A(2,12,11) 95.6124 -DE/DX = 0.0 ! ! A27 A(2,12,13) 103.2358 -DE/DX = 0.0 ! ! A28 A(11,12,13) 130.694 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.5074 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.4153 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0772 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.6917 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.2968 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0092 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1651 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2336 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -63.9974 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.2497 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.6483 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 108.5879 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2839 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 172.0544 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -171.385 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.6145 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -27.303 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 151.7918 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 174.1845 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) -6.7207 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 69.1946 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -111.7106 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 51.3877 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -174.4932 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -68.2921 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) 65.827 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 174.9231 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) -50.9578 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.7178 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) 178.5601 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) -179.7929 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -0.515 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) -179.4514 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) 1.1412 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) -0.4315 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) -179.8389 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 29.3135 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -167.6054 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -69.4785 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -149.9912 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 13.0898 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) 111.2167 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.5285 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -0.3497 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -1.2316 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) 178.8902 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -30.4663 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 158.8155 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 167.1016 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -3.6166 -DE/DX = 0.0 ! ! D45 D(11,5,6,1) 66.9636 -DE/DX = 0.0 ! ! D46 D(11,5,6,10) -103.7546 -DE/DX = 0.0 ! ! D47 D(4,5,11,12) 56.0019 -DE/DX = 0.0 ! ! D48 D(6,5,11,12) -64.1994 -DE/DX = 0.0 ! ! D49 D(9,5,11,12) 173.8031 -DE/DX = 0.0 ! ! D50 D(5,11,12,2) 7.1268 -DE/DX = 0.0 ! ! 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 11:22:40 2018.